Entering Gaussian System, Link 0=g09 Input=pyridazine_MP5.inp Output=pyridazine_MP5.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/1145421/Gau-19532.inp" -scrdir="/mnt/beegfs/tmpdir/1145421/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 19533. 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-Nov-2020 ****************************************** %nproc=8 Will use up to 8 processors via shared memory. %mem=120gb ------------------------------- #p MP5/cc-pvdz pop=full unit=au ------------------------------- 1/20=1,38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,11=2,16=1,25=1,30=1,116=2/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=5,10=1/1,4; 9/5=5/16,15; 6/7=3/1; 99/5=1,9=1/99; Leave Link 1 at Thu Nov 5 15:57:22 2020, MaxMem= 16106127360 cpu: 0.7 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) ---------- pyridazine ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 1.30151 -2.31553 C 0. -1.30151 -2.31553 C 0. 2.49272 0.03513 C 0. -2.49272 0.03513 N 0. 1.26228 2.23105 N 0. -1.26228 2.23105 H 0. 4.52804 0.193 H 0. -4.52804 0.193 H 0. 2.39011 -4.03968 H 0. -2.39011 -4.03968 NAtoms= 10 NQM= 10 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 9 10 IAtWgt= 12 12 12 12 14 14 1 1 1 1 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 0 0 2 2 1 1 1 1 AtZEff= 0.0000000 0.0000000 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 2.0440000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.4037610 0.4037610 2.7928460 2.7928460 2.7928460 2.7928460 AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 7.0000000 7.0000000 1.0000000 1.0000000 1.0000000 1.0000000 Leave Link 101 at Thu Nov 5 15:57:22 2020, MaxMem= 16106127360 cpu: 0.4 (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 0.688729 -1.225325 2 6 0 0.000000 -0.688729 -1.225325 3 6 0 0.000000 1.319090 0.018592 4 6 0 0.000000 -1.319090 0.018592 5 7 0 0.000000 0.667971 1.180619 6 7 0 0.000000 -0.667971 1.180619 7 1 0 0.000000 2.396136 0.102130 8 1 0 0.000000 -2.396136 0.102130 9 1 0 0.000000 1.264794 -2.137705 10 1 0 0.000000 -1.264794 -2.137705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377457 0.000000 3 C 1.394520 2.361920 0.000000 4 C 2.361920 1.394520 2.638180 0.000000 5 N 2.406034 2.762101 1.332014 2.301895 0.000000 6 N 2.762101 2.406034 2.301895 1.332014 1.335942 7 H 2.162725 3.358352 1.080281 3.716166 2.037080 8 H 3.358352 2.162725 3.716166 1.080281 3.248368 9 H 1.079022 2.156082 2.156981 3.365424 3.371568 10 H 2.156082 1.079022 3.365424 2.156981 3.840164 6 7 8 9 10 6 N 0.000000 7 H 3.248368 0.000000 8 H 2.037080 4.792273 0.000000 9 H 3.840164 2.509342 4.291768 0.000000 10 H 3.371568 4.291768 2.509342 2.529589 0.000000 Stoichiometry C4H4N2 Framework group C2V[SGV(C4H4N2)] Deg. of freedom 9 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 0.688729 1.177152 2 6 0 0.000000 -0.688729 1.177152 3 6 0 0.000000 1.319090 -0.066765 4 6 0 0.000000 -1.319090 -0.066765 5 7 0 0.000000 0.667971 -1.228792 6 7 0 0.000000 -0.667971 -1.228792 7 1 0 0.000000 2.396136 -0.150303 8 1 0 0.000000 -2.396136 -0.150303 9 1 0 0.000000 1.264794 2.089532 10 1 0 0.000000 -1.264794 2.089532 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2828799 5.9942090 3.0675753 Leave Link 202 at Thu Nov 5 15:57:22 2020, MaxMem= 16106127360 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 12 primitive shells out of 152 were deleted. There are 41 symmetry adapted cartesian basis functions of A1 symmetry. There are 14 symmetry adapted cartesian basis functions of A2 symmetry. There are 14 symmetry adapted cartesian basis functions of B1 symmetry. There are 41 symmetry adapted cartesian basis functions of B2 symmetry. There are 38 symmetry adapted basis functions of A1 symmetry. There are 14 symmetry adapted basis functions of A2 symmetry. There are 14 symmetry adapted basis functions of B1 symmetry. There are 38 symmetry adapted basis functions of B2 symmetry. 104 basis functions, 226 primitive gaussians, 110 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 208.2702930851 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= 10 NActive= 10 NUniq= 5 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 Thu Nov 5 15:57:22 2020, MaxMem= 16106127360 cpu: 0.3 (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= 104 RedAO= T EigKep= 7.26D-04 NBF= 38 14 14 38 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 38 14 14 38 Leave Link 302 at Thu Nov 5 15:57:23 2020, MaxMem= 16106127360 cpu: 1.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Nov 5 15:57:23 2020, MaxMem= 16106127360 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 1.22D-01 ExpMax= 9.05D+03 ExpMxC= 3.09D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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= -262.913586782164 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Alpha Orbitals: Occupied (B2) (A1) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (B1) (B1) (A1) (A2) (B2) Virtual (A2) (B1) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A2) (A1) (B1) (B2) (A2) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (B1) (B2) (A2) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (B1) (A2) (B2) (B2) (A1) (A1) (B1) (A1) (A2) (B2) (A1) (B1) (A1) (A1) (B2) (B1) (B2) (A2) (B2) (A1) (A2) (A1) (B2) (B1) (B2) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (A2) (B2) (A1) (A2) (A1) (B2) (B2) (A1) (B2) (B2) (B2) Beta Orbitals: Occupied (B2) (A1) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (B1) (B1) (A1) (A2) (B2) Virtual (A2) (B1) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A2) (A1) (B1) (B2) (A2) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (B1) (B2) (A2) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (B1) (A2) (B2) (B2) (A1) (A1) (B1) (A1) (A2) (B2) (A1) (B1) (A1) (A1) (B2) (B1) (B2) (A2) (B2) (A1) (A2) (A1) (B2) (B1) (B2) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (A2) (B2) (A1) (A2) (A1) (B2) (B2) (A1) (B2) (B2) (B2) The electronic state of the initial guess is 1-A1. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Leave Link 401 at Thu Nov 5 15:57:24 2020, MaxMem= 16106127360 cpu: 1.5 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF 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=18889410. IVT= 56822 IEndB= 56822 NGot= 16106127360 MDV= 16098235527 LenX= 16098235527 LenY= 16098222986 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= 5460 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -262.509732582656 DIIS: error= 5.33D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -262.509732582656 IErMin= 1 ErrMin= 5.33D-02 ErrMax= 5.33D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.04D-01 BMatP= 8.04D-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= 0.484 Goal= None Shift= 0.000 Gap= 0.484 Goal= None Shift= 0.000 GapD= 0.484 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=5.36D-03 MaxDP=7.67D-02 OVMax= 1.16D-01 Cycle 2 Pass 1 IDiag 1: E= -262.650260297355 Delta-E= -0.140527714699 Rises=F Damp=F DIIS: error= 1.11D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -262.650260297355 IErMin= 2 ErrMin= 1.11D-02 ErrMax= 1.11D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.81D-02 BMatP= 8.04D-01 IDIUse=3 WtCom= 8.89D-01 WtEn= 1.11D-01 Coeff-Com: 0.149D+00 0.851D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.132D+00 0.868D+00 Gap= 0.476 Goal= None Shift= 0.000 Gap= 0.476 Goal= None Shift= 0.000 RMSDP=1.50D-03 MaxDP=2.05D-02 DE=-1.41D-01 OVMax= 5.18D-02 Cycle 3 Pass 1 IDiag 1: E= -262.666076086122 Delta-E= -0.015815788767 Rises=F Damp=F DIIS: error= 7.06D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -262.666076086122 IErMin= 3 ErrMin= 7.06D-03 ErrMax= 7.06D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-02 BMatP= 7.81D-02 IDIUse=3 WtCom= 9.29D-01 WtEn= 7.06D-02 Coeff-Com: -0.126D-01 0.272D+00 0.740D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.117D-01 0.253D+00 0.759D+00 Gap= 0.474 Goal= None Shift= 0.000 Gap= 0.474 Goal= None Shift= 0.000 RMSDP=6.35D-04 MaxDP=9.03D-03 DE=-1.58D-02 OVMax= 2.54D-02 Cycle 4 Pass 1 IDiag 1: E= -262.669593976249 Delta-E= -0.003517890127 Rises=F Damp=F DIIS: error= 1.97D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -262.669593976249 IErMin= 4 ErrMin= 1.97D-03 ErrMax= 1.97D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-03 BMatP= 1.47D-02 IDIUse=3 WtCom= 9.80D-01 WtEn= 1.97D-02 Coeff-Com: -0.104D-01 0.297D-01 0.240D+00 0.740D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.102D-01 0.292D-01 0.236D+00 0.745D+00 Gap= 0.473 Goal= None Shift= 0.000 Gap= 0.473 Goal= None Shift= 0.000 RMSDP=1.41D-04 MaxDP=3.06D-03 DE=-3.52D-03 OVMax= 5.68D-03 Cycle 5 Pass 1 IDiag 1: E= -262.669858855286 Delta-E= -0.000264879037 Rises=F Damp=F DIIS: error= 3.93D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -262.669858855286 IErMin= 5 ErrMin= 3.93D-04 ErrMax= 3.93D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.20D-05 BMatP= 1.05D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.93D-03 Coeff-Com: -0.125D-03-0.175D-01-0.364D-01 0.580D-01 0.996D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.124D-03-0.175D-01-0.363D-01 0.578D-01 0.996D+00 Gap= 0.473 Goal= None Shift= 0.000 Gap= 0.473 Goal= None Shift= 0.000 RMSDP=5.37D-05 MaxDP=5.98D-04 DE=-2.65D-04 OVMax= 1.28D-03 Cycle 6 Pass 1 IDiag 1: E= -262.669871641347 Delta-E= -0.000012786061 Rises=F Damp=F DIIS: error= 9.70D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -262.669871641347 IErMin= 6 ErrMin= 9.70D-05 ErrMax= 9.70D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-06 BMatP= 3.20D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.513D-03-0.169D-02-0.122D-01-0.435D-01-0.346D-01 0.109D+01 Coeff: 0.513D-03-0.169D-02-0.122D-01-0.435D-01-0.346D-01 0.109D+01 Gap= 0.473 Goal= None Shift= 0.000 Gap= 0.473 Goal= None Shift= 0.000 RMSDP=1.49D-05 MaxDP=1.56D-04 DE=-1.28D-05 OVMax= 5.87D-04 Cycle 7 Pass 1 IDiag 1: E= -262.669872996118 Delta-E= -0.000001354771 Rises=F Damp=F DIIS: error= 4.87D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -262.669872996118 IErMin= 7 ErrMin= 4.87D-05 ErrMax= 4.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.48D-07 BMatP= 1.52D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.131D-04 0.756D-03 0.160D-02-0.262D-02-0.415D-01-0.347D-02 Coeff-Com: 0.105D+01 Coeff: 0.131D-04 0.756D-03 0.160D-02-0.262D-02-0.415D-01-0.347D-02 Coeff: 0.105D+01 Gap= 0.473 Goal= None Shift= 0.000 Gap= 0.473 Goal= None Shift= 0.000 RMSDP=4.93D-06 MaxDP=7.41D-05 DE=-1.35D-06 OVMax= 3.36D-04 Cycle 8 Pass 1 IDiag 1: E= -262.669873292998 Delta-E= -0.000000296881 Rises=F Damp=F DIIS: error= 3.61D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -262.669873292998 IErMin= 8 ErrMin= 3.61D-05 ErrMax= 3.61D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.92D-08 BMatP= 2.48D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.187D-03 0.633D-03 0.441D-02 0.152D-01 0.137D-01-0.397D+00 Coeff-Com: -0.538D-02 0.137D+01 Coeff: -0.187D-03 0.633D-03 0.441D-02 0.152D-01 0.137D-01-0.397D+00 Coeff: -0.538D-02 0.137D+01 Gap= 0.473 Goal= None Shift= 0.000 Gap= 0.473 Goal= None Shift= 0.000 RMSDP=4.99D-06 MaxDP=7.75D-05 DE=-2.97D-07 OVMax= 3.38D-04 Cycle 9 Pass 1 IDiag 1: E= -262.669873434520 Delta-E= -0.000000141522 Rises=F Damp=F DIIS: error= 7.78D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -262.669873434520 IErMin= 9 ErrMin= 7.78D-06 ErrMax= 7.78D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.21D-09 BMatP= 7.92D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.654D-04-0.330D-03-0.173D-02-0.606D-02 0.168D-02 0.148D+00 Coeff-Com: -0.710D-01-0.613D+00 0.154D+01 Coeff: 0.654D-04-0.330D-03-0.173D-02-0.606D-02 0.168D-02 0.148D+00 Coeff: -0.710D-01-0.613D+00 0.154D+01 Gap= 0.473 Goal= None Shift= 0.000 Gap= 0.473 Goal= None Shift= 0.000 RMSDP=1.57D-06 MaxDP=2.29D-05 DE=-1.42D-07 OVMax= 1.06D-04 Cycle 10 Pass 1 IDiag 1: E= -262.669873445218 Delta-E= -0.000000010698 Rises=F Damp=F DIIS: error= 1.01D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -262.669873445218 IErMin=10 ErrMin= 1.01D-06 ErrMax= 1.01D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.74D-10 BMatP= 6.21D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.175D-04 0.965D-04 0.540D-03 0.146D-02-0.111D-02-0.420D-01 Coeff-Com: 0.469D-01 0.156D+00-0.652D+00 0.149D+01 Coeff: -0.175D-04 0.965D-04 0.540D-03 0.146D-02-0.111D-02-0.420D-01 Coeff: 0.469D-01 0.156D+00-0.652D+00 0.149D+01 Gap= 0.473 Goal= None Shift= 0.000 Gap= 0.473 Goal= None Shift= 0.000 RMSDP=2.98D-07 MaxDP=4.26D-06 DE=-1.07D-08 OVMax= 1.87D-05 Cycle 11 Pass 1 IDiag 1: E= -262.669873445636 Delta-E= -0.000000000419 Rises=F Damp=F DIIS: error= 2.12D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -262.669873445636 IErMin=11 ErrMin= 2.12D-07 ErrMax= 2.12D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-11 BMatP= 4.74D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.160D-05 0.538D-05 0.394D-04 0.131D-03 0.262D-03-0.359D-02 Coeff-Com: -0.257D-02 0.157D-01 0.162D-01-0.307D+00 0.128D+01 Coeff: -0.160D-05 0.538D-05 0.394D-04 0.131D-03 0.262D-03-0.359D-02 Coeff: -0.257D-02 0.157D-01 0.162D-01-0.307D+00 0.128D+01 Gap= 0.473 Goal= None Shift= 0.000 Gap= 0.473 Goal= None Shift= 0.000 RMSDP=5.99D-08 MaxDP=1.04D-06 DE=-4.19D-10 OVMax= 2.40D-06 Cycle 12 Pass 1 IDiag 1: E= -262.669873445653 Delta-E= -0.000000000016 Rises=F Damp=F DIIS: error= 4.31D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -262.669873445653 IErMin=12 ErrMin= 4.31D-08 ErrMax= 4.31D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.21D-13 BMatP= 2.38D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.112D-05-0.580D-05-0.315D-04-0.100D-03 0.147D-04 0.264D-02 Coeff-Com: -0.184D-02-0.103D-01 0.259D-01-0.837D-02-0.243D+00 0.124D+01 Coeff: 0.112D-05-0.580D-05-0.315D-04-0.100D-03 0.147D-04 0.264D-02 Coeff: -0.184D-02-0.103D-01 0.259D-01-0.837D-02-0.243D+00 0.124D+01 Gap= 0.473 Goal= None Shift= 0.000 Gap= 0.473 Goal= None Shift= 0.000 RMSDP=9.69D-09 MaxDP=1.44D-07 DE=-1.61D-11 OVMax= 4.36D-07 SCF Done: E(UHF) = -262.669873446 A.U. after 12 cycles NFock= 12 Conv=0.97D-08 -V/T= 2.0011 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 2.623847730579D+02 PE=-1.029813881154D+03 EE= 2.964889415650D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Thu Nov 5 15:57:25 2020, MaxMem= 16106127360 cpu: 7.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) ExpMin= 1.22D-01 ExpMax= 9.05D+03 ExpMxC= 3.09D+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 1.16D-04 Largest core mixing into a valence orbital is 5.37D-05 Largest valence mixing into a core orbital is 1.16D-04 Largest core mixing into a valence orbital is 5.37D-05 Range of M.O.s used for correlation: 7 104 NBasis= 104 NAE= 21 NBE= 21 NFC= 6 NFV= 0 NROrb= 98 NOA= 15 NOB= 15 NVA= 83 NVB= 83 Leave Link 801 at Thu Nov 5 15:57:25 2020, MaxMem= 16106127360 cpu: 0.7 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 16106127360 ITran=5 ISComp=1. Semi-Direct transformation. ModeAB= 4 MOrb= 98 LenV= 16105668669 LASXX= 12072271 LTotXX= 12072271 LenRXX= 35604472 LTotAB= 23532201 MaxLAS= 15576561 LenRXY= 0 NonZer= 47676743 LenScr= 72089600 LnRSAI= 30838444 LnScr1= 46858240 LExtra= 0 Total= 185390756 MaxDsk= -1 SrtSym= T ITran= 5 DoSDTr: NPSUse= 8 JobTyp=1 Pass 1: I= 1 to 98. (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= 20. Begin second half transformation for I= 30. Begin second half transformation for I= 40. Begin second half transformation for I= 50. Begin second half transformation for I= 60. Begin second half transformation for I= 70. Begin second half transformation for I= 80. Begin second half transformation for I= 90. Complete sort for second half transformation. Second half transformation complete. ModeAB= 4 MOrb= 98 LenV= 16105668669 LASXX= 12072271 LTotXX= 12072271 LenRXX= 12072271 LTotAB= 0 MaxLAS= 15576561 LenRXY= 0 NonZer= 24144542 LenScr= 36765696 LnRSAI= 30838444 LnScr1= 46858240 LExtra= 0 Total= 126534651 MaxDsk= -1 SrtSym= T ITran= 5 DoSDTr: NPSUse= 8 JobTyp=2 Pass 1: I= 1 to 98. (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= 20. Begin second half transformation for I= 30. Begin second half transformation for I= 40. Begin second half transformation for I= 50. Begin second half transformation for I= 60. Begin second half transformation for I= 70. Begin second half transformation for I= 80. Begin second half transformation for I= 90. Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4335011747D-01 E2= -0.1136422204D+00 alpha-beta T2 = 0.2208889627D+00 E2= -0.6114561398D+00 beta-beta T2 = 0.4335011747D-01 E2= -0.1136422204D+00 ANorm= 0.1143498665D+01 E2 = -0.8387405805D+00 EUMP2 = -0.26350861402616D+03 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.26266987345D+03 E(PMP2)= -0.26350861403D+03 Leave Link 804 at Thu Nov 5 15:57:34 2020, MaxMem= 16106127360 cpu: 61.9 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l916.exe) CIDS: MDV= 16106127360. Frozen-core window: NFC= 6 NFV= 0. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 Using original routines for 1st iteration, S=F. Using DO4UQ or CC4UQ for 2nd and later iterations. MP4(SDTQ) ========= E(PMP3)= -0.26352714933D+03 MP4(D)= -0.23459448D-01 MP4(S)= -0.77144520D-02 MP4(R+Q)= 0.24477376D-01 Time for triples= 577.91 seconds. MP4(T)= -0.43953384D-01 E3= -0.18535299D-01 EUMP3= -0.26352714933D+03 E4(DQ)= 0.10179277D-02 UMP4(DQ)= -0.26352613140D+03 E4(SDQ)= -0.66965243D-02 UMP4(SDQ)= -0.26353384585D+03 E4(SDTQ)= -0.50649908D-01 UMP4(SDTQ)= -0.26357779923D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: E(VAR1)= -0.26332548905D+03 E(CISD,4)= -0.26330033568D+03 Largest amplitude= 7.41D-02 S**2, projected HF & approx projected MPn energies after annihilation of unwanted spin states (see manual for definitions): spins (S**2,0) (S**2,1) PUHF PMP2 PMP3 PMP4 annihilated s+1 0.00000 0.00000 -262.669873 -263.508614 -263.527149 -263.577799 s+1,s+2 0.00000 0.00000 -262.669873 -263.508614 -263.527149 -263.577799 s+1 to s+3 0.00000 0.00000 -262.669873 -263.508614 -263.527149 -263.577799 s+1 to s+4 0.00000 0.00000 -262.669873 -263.508614 -263.527149 -263.577799 s+1 to s+5 0.00000 0.00000 -262.669873 s+1 to s+6 0.00000 0.00000 -262.669873 Leave Link 916 at Thu Nov 5 15:59:04 2020, MaxMem= 16106127360 cpu: 708.5 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l915.exe) UMP5: MDV=**********. Frozen-core window: NFC= 6 NFV= 0. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 MP5 === Saving the triples amplitudes on disk, using 973326060 words of disk space. Time for triples= 3207.61 seconds. Disk space used for TT scratch files : 1929781125 words E5TTaaa = 0.66338190D-05 E5TTaab = -0.14703590D-02 E5TTabb = -0.14703590D-02 E5TTbbb = 0.66338190D-05 E5TT = -0.29274503D-02 E5TQ2 = 0.11066611D-01 EQQ2 = -0.69348304D-02 EMP5QQ(I) = 0.18981921670D-02 Time for triples= 4533.02 seconds. EMP5DT = 0.54580403203D-02 EMP5(ST+TQ(I)) = 0.33793824712D-02 EMP5DQ = 0.26574422108D-02 EMP5DD = -0.46941943382D-02 EMP5SS = -0.16122977554D-02 EMP5SD = 0.13761714972D-02 DEMP5 = 0.96670670655D-02 MP5 = -0.26356813217D+03 Pade Approximates from MP energies [1,0] = -0.26352756819D+03 [1,1] = -0.26349791617D+03 [2,1] = -0.26357225964D+03 Leave Link 915 at Thu Nov 5 18:25:13 2020, MaxMem= 16106127360 cpu: 66010.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (B1) (A2) Virtual (A2) (B1) (A1) (B2) (A1) (B2) (A2) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A2) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (A1) (B2) (B2) (A1) (B2) (B1) (B2) (B1) (A1) (A2) (B1) (A1) (B2) (A2) (B2) (A1) (B1) (B2) (A2) (B2) (A1) (A1) (B1) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (A2) (B2) (B2) (A1) (A2) (A1) (B2) (B1) (B2) (B2) (A2) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (A2) (B2) (A1) (B2) (A1) (B2) (B2) (B2) Beta Orbitals: Occupied (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (B1) (A2) Virtual (A2) (B1) (A1) (B2) (A1) (B2) (A2) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A2) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (A1) (B2) (B2) (A1) (B2) (B1) (B2) (B1) (A1) (A2) (B1) (A1) (B2) (A2) (B2) (A1) (B1) (B2) (A2) (B2) (A1) (A1) (B1) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (A2) (B2) (B2) (A1) (A2) (A1) (B2) (B1) (B2) (B2) (A2) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (A2) (B2) (A1) (B2) (A1) (B2) (B2) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -15.61101 -15.61022 -11.28694 -11.28692 -11.27506 Alpha occ. eigenvalues -- -11.27377 -1.34489 -1.11620 -1.11399 -0.90153 Alpha occ. eigenvalues -- -0.88646 -0.72981 -0.69685 -0.66603 -0.60023 Alpha occ. eigenvalues -- -0.58737 -0.57436 -0.47637 -0.40276 -0.40241 Alpha occ. eigenvalues -- -0.38244 Alpha virt. eigenvalues -- 0.09082 0.11722 0.17505 0.20815 0.23400 Alpha virt. eigenvalues -- 0.24561 0.32680 0.37408 0.39699 0.44228 Alpha virt. eigenvalues -- 0.46959 0.59200 0.60837 0.63212 0.65544 Alpha virt. eigenvalues -- 0.67670 0.70742 0.71559 0.71566 0.74767 Alpha virt. eigenvalues -- 0.75879 0.81035 0.82663 0.84774 0.91639 Alpha virt. eigenvalues -- 0.92924 0.95512 0.96460 1.02732 1.03580 Alpha virt. eigenvalues -- 1.07831 1.08743 1.11105 1.17379 1.17690 Alpha virt. eigenvalues -- 1.20570 1.21280 1.24574 1.27792 1.28467 Alpha virt. eigenvalues -- 1.34715 1.40788 1.42471 1.49223 1.55497 Alpha virt. eigenvalues -- 1.65050 1.70018 1.73165 1.73568 1.82247 Alpha virt. eigenvalues -- 1.83826 1.85323 1.87829 1.91199 1.91792 Alpha virt. eigenvalues -- 1.94021 1.97829 1.97830 2.03823 2.12270 Alpha virt. eigenvalues -- 2.16690 2.17451 2.18666 2.20313 2.26264 Alpha virt. eigenvalues -- 2.31734 2.35971 2.38650 2.44709 2.65698 Alpha virt. eigenvalues -- 2.69594 2.70103 2.70824 2.77948 2.79459 Alpha virt. eigenvalues -- 2.94553 3.00320 3.00838 3.03059 3.20512 Alpha virt. eigenvalues -- 3.31100 3.45932 3.91230 Beta occ. eigenvalues -- -15.61101 -15.61022 -11.28694 -11.28692 -11.27506 Beta occ. eigenvalues -- -11.27377 -1.34489 -1.11620 -1.11399 -0.90153 Beta occ. eigenvalues -- -0.88646 -0.72981 -0.69685 -0.66603 -0.60023 Beta occ. eigenvalues -- -0.58737 -0.57436 -0.47637 -0.40276 -0.40241 Beta occ. eigenvalues -- -0.38244 Beta virt. eigenvalues -- 0.09082 0.11722 0.17505 0.20815 0.23400 Beta virt. eigenvalues -- 0.24561 0.32680 0.37408 0.39699 0.44228 Beta virt. eigenvalues -- 0.46959 0.59200 0.60837 0.63212 0.65544 Beta virt. eigenvalues -- 0.67670 0.70742 0.71559 0.71566 0.74767 Beta virt. eigenvalues -- 0.75879 0.81035 0.82663 0.84774 0.91639 Beta virt. eigenvalues -- 0.92924 0.95512 0.96460 1.02732 1.03580 Beta virt. eigenvalues -- 1.07831 1.08743 1.11105 1.17379 1.17690 Beta virt. eigenvalues -- 1.20570 1.21280 1.24574 1.27792 1.28467 Beta virt. eigenvalues -- 1.34715 1.40788 1.42471 1.49223 1.55497 Beta virt. eigenvalues -- 1.65050 1.70018 1.73165 1.73568 1.82247 Beta virt. eigenvalues -- 1.83826 1.85323 1.87829 1.91199 1.91792 Beta virt. eigenvalues -- 1.94021 1.97829 1.97830 2.03823 2.12270 Beta virt. eigenvalues -- 2.16690 2.17451 2.18666 2.20313 2.26264 Beta virt. eigenvalues -- 2.31734 2.35971 2.38650 2.44709 2.65698 Beta virt. eigenvalues -- 2.69594 2.70103 2.70824 2.77948 2.79459 Beta virt. eigenvalues -- 2.94553 3.00320 3.00838 3.03059 3.20512 Beta virt. eigenvalues -- 3.31100 3.45932 3.91230 Alpha Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (B2)--O (B2)--O (A1)--O (A1)--O Eigenvalues -- -15.61101 -15.61022 -11.28694 -11.28692 -11.27506 1 1 C 1S 0.00000 0.00004 0.03148 0.03461 0.70419 2 2S -0.00008 0.00024 0.00057 0.00035 0.01275 3 3S -0.00065 -0.00405 -0.00218 0.00154 -0.00537 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 5 4PY -0.00008 -0.00005 -0.00004 -0.00013 0.00005 6 4PZ 0.00016 0.00004 0.00007 0.00008 0.00001 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 5PY 0.00075 0.00211 0.00330 0.00071 -0.00033 9 5PZ 0.00098 0.00161 -0.00025 -0.00039 0.00094 10 6D 0 -0.00014 -0.00013 -0.00019 -0.00019 0.00016 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 6D-1 -0.00003 -0.00005 0.00004 0.00006 0.00006 13 6D+2 -0.00010 -0.00003 0.00034 0.00011 -0.00015 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 C 1S 0.00000 -0.00004 -0.03148 0.03461 0.70419 16 2S -0.00008 -0.00024 -0.00057 0.00035 0.01275 17 3S -0.00065 0.00405 0.00218 0.00154 -0.00537 18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 4PY 0.00008 -0.00005 -0.00004 0.00013 -0.00005 20 4PZ 0.00016 -0.00004 -0.00007 0.00008 0.00001 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 5PY -0.00075 0.00211 0.00330 -0.00071 0.00033 23 5PZ 0.00098 -0.00161 0.00025 -0.00039 0.00094 24 6D 0 -0.00014 0.00013 0.00019 -0.00019 0.00016 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 6D-1 0.00003 -0.00005 0.00004 -0.00006 -0.00006 27 6D+2 -0.00010 0.00003 -0.00034 0.00011 -0.00015 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 3 C 1S 0.00003 0.00007 0.70445 0.70427 -0.03487 30 2S -0.00020 0.00015 0.01287 0.01255 -0.00092 31 3S 0.00322 0.00371 -0.00329 -0.00392 0.00236 32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 4PY 0.00014 -0.00007 -0.00021 -0.00008 0.00002 34 4PZ 0.00004 -0.00001 -0.00023 -0.00019 -0.00004 35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 5PY -0.00251 -0.00237 -0.00072 -0.00053 -0.00103 37 5PZ -0.00093 -0.00076 -0.00238 -0.00147 0.00090 38 6D 0 -0.00021 -0.00028 0.00040 0.00032 -0.00013 39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 40 6D-1 -0.00036 -0.00032 0.00001 0.00002 0.00004 41 6D+2 -0.00019 0.00003 -0.00041 -0.00050 0.00013 42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 43 4 C 1S 0.00003 -0.00007 -0.70445 0.70427 -0.03487 44 2S -0.00020 -0.00015 -0.01287 0.01255 -0.00092 45 3S 0.00322 -0.00371 0.00329 -0.00392 0.00236 46 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 4PY -0.00014 -0.00007 -0.00021 0.00008 -0.00002 48 4PZ 0.00004 0.00001 0.00023 -0.00019 -0.00004 49 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 5PY 0.00251 -0.00237 -0.00072 0.00053 0.00103 51 5PZ -0.00093 0.00076 0.00238 -0.00147 0.00090 52 6D 0 -0.00021 0.00028 -0.00040 0.00032 -0.00013 53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 54 6D-1 0.00036 -0.00032 0.00001 -0.00002 -0.00004 55 6D+2 -0.00019 -0.00003 0.00041 -0.00050 0.00013 56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 57 5 N 1S 0.70521 0.70526 -0.00017 -0.00019 0.00001 58 2S 0.01189 0.01185 0.00045 0.00028 -0.00001 59 3S -0.00531 -0.00740 -0.00179 -0.00121 -0.00016 60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 61 4PY -0.00086 -0.00076 0.00011 0.00000 -0.00001 62 4PZ 0.00146 0.00143 0.00011 0.00004 -0.00001 63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 5PY 0.00026 0.00099 -0.00124 -0.00053 0.00013 65 5PZ -0.00184 -0.00240 -0.00153 -0.00054 -0.00011 66 6D 0 0.00020 -0.00005 -0.00012 -0.00013 0.00004 67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 68 6D-1 0.00005 0.00013 -0.00009 -0.00017 0.00001 69 6D+2 0.00012 -0.00048 0.00023 0.00013 -0.00004 70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 71 6 N 1S 0.70521 -0.70526 0.00017 -0.00019 0.00001 72 2S 0.01189 -0.01185 -0.00045 0.00028 -0.00001 73 3S -0.00531 0.00740 0.00179 -0.00121 -0.00016 74 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4PY 0.00086 -0.00076 0.00011 0.00000 0.00001 76 4PZ 0.00146 -0.00143 -0.00011 0.00004 -0.00001 77 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 78 5PY -0.00026 0.00099 -0.00124 0.00053 -0.00013 79 5PZ -0.00184 0.00240 0.00153 -0.00054 -0.00011 80 6D 0 0.00020 0.00005 0.00012 -0.00013 0.00004 81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 82 6D-1 -0.00005 0.00013 -0.00009 0.00017 -0.00001 83 6D+2 0.00012 0.00048 -0.00023 0.00013 -0.00004 84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 85 7 H 1S -0.00005 -0.00001 -0.00022 -0.00025 0.00008 86 2S 0.00074 0.00049 0.00084 0.00108 0.00037 87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 88 3PY 0.00013 0.00009 0.00036 0.00035 -0.00009 89 3PZ 0.00016 0.00012 0.00013 0.00011 0.00000 90 8 H 1S -0.00005 0.00001 0.00022 -0.00025 0.00008 91 2S 0.00074 -0.00049 -0.00084 0.00108 0.00037 92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 93 3PY -0.00013 0.00009 0.00036 -0.00035 0.00009 94 3PZ 0.00016 -0.00012 -0.00013 0.00011 0.00000 95 9 H 1S -0.00011 -0.00005 0.00001 -0.00006 -0.00027 96 2S -0.00039 -0.00064 -0.00034 0.00009 0.00078 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY -0.00005 -0.00010 -0.00013 -0.00006 0.00015 99 3PZ -0.00002 -0.00002 -0.00008 -0.00008 0.00024 100 10 H 1S -0.00011 0.00005 -0.00001 -0.00006 -0.00027 101 2S -0.00039 0.00064 0.00034 0.00009 0.00078 102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 3PY 0.00005 -0.00010 -0.00013 0.00006 -0.00015 104 3PZ -0.00002 0.00002 0.00008 -0.00008 0.00024 6 7 8 9 10 (B2)--O (A1)--O (B2)--O (A1)--O (B2)--O Eigenvalues -- -11.27377 -1.34489 -1.11620 -1.11399 -0.90153 1 1 C 1S 0.70461 -0.02924 -0.03925 -0.13545 -0.09761 2 2S 0.01331 0.05951 0.07537 0.26665 0.19763 3 3S -0.00961 0.03183 0.05073 0.15490 0.16196 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 5 4PY -0.00004 -0.00852 0.04741 -0.06960 0.13242 6 4PZ 0.00000 -0.03338 -0.05088 -0.04017 -0.03839 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 5PY 0.00203 -0.00794 -0.00486 -0.02190 0.03967 9 5PZ 0.00191 -0.01477 -0.01881 -0.01188 -0.03917 10 6D 0 0.00038 0.00483 0.01182 -0.00351 0.00994 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 6D-1 0.00028 -0.00225 -0.00824 -0.00461 -0.01142 13 6D+2 -0.00061 -0.00164 0.00224 -0.01574 -0.00006 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 C 1S -0.70461 -0.02924 0.03925 -0.13545 0.09761 16 2S -0.01331 0.05951 -0.07537 0.26665 -0.19763 17 3S 0.00961 0.03183 -0.05073 0.15490 -0.16196 18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 4PY -0.00004 0.00852 0.04741 0.06960 0.13242 20 4PZ 0.00000 -0.03338 0.05088 -0.04017 0.03839 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 5PY 0.00203 0.00794 -0.00486 0.02190 0.03967 23 5PZ -0.00191 -0.01477 0.01881 -0.01188 0.03917 24 6D 0 -0.00038 0.00483 -0.01182 -0.00351 -0.00994 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 6D-1 0.00028 0.00225 -0.00824 0.00461 -0.01142 27 6D+2 0.00061 -0.00164 -0.00224 -0.01574 0.00006 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 3 C 1S -0.03166 -0.06457 -0.11550 -0.05355 -0.03708 30 2S -0.00075 0.12913 0.22973 0.11089 0.07587 31 3S 0.00273 0.02451 0.12314 0.06762 0.04043 32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 4PY 0.00000 -0.06196 -0.04888 -0.02889 0.02206 34 4PZ -0.00005 -0.05376 -0.06562 0.10032 0.21618 35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 5PY -0.00131 0.01286 -0.02239 -0.00594 0.00643 37 5PZ 0.00062 0.00555 0.01229 0.02767 0.04115 38 6D 0 -0.00009 0.00810 0.01645 0.00640 0.00170 39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 40 6D-1 0.00016 0.01409 0.01139 -0.01748 -0.01955 41 6D+2 0.00029 -0.00338 -0.00335 -0.00278 -0.00072 42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 43 4 C 1S 0.03166 -0.06457 0.11550 -0.05355 0.03708 44 2S 0.00075 0.12913 -0.22973 0.11089 -0.07587 45 3S -0.00273 0.02451 -0.12314 0.06762 -0.04043 46 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 4PY 0.00000 0.06196 -0.04888 0.02889 0.02206 48 4PZ 0.00005 -0.05376 0.06562 0.10032 -0.21618 49 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 5PY -0.00131 -0.01286 -0.02239 0.00594 0.00643 51 5PZ -0.00062 0.00555 -0.01229 0.02767 -0.04115 52 6D 0 0.00009 0.00810 -0.01645 0.00640 -0.00170 53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 54 6D-1 0.00016 -0.01409 0.01139 0.01748 -0.01955 55 6D+2 -0.00029 -0.00338 0.00335 -0.00278 0.00072 56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 57 5 N 1S 0.00002 -0.13462 -0.09393 0.05237 0.07068 58 2S 0.00011 0.27810 0.19964 -0.11279 -0.15773 59 3S -0.00093 0.23807 0.19729 -0.09920 -0.16875 60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 61 4PY -0.00001 -0.08787 0.09626 0.06699 -0.07739 62 4PZ 0.00001 0.06962 0.09479 0.02602 -0.03271 63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 5PY 0.00029 -0.02046 0.03822 0.02321 -0.02785 65 5PZ -0.00025 0.03666 0.04172 0.00453 -0.00799 66 6D 0 0.00004 -0.00093 0.01517 0.00851 -0.00447 67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 68 6D-1 -0.00002 -0.00128 0.01264 0.00179 -0.00702 69 6D+2 0.00000 -0.01771 0.00368 0.00924 -0.00183 70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 71 6 N 1S -0.00002 -0.13462 0.09393 0.05237 -0.07068 72 2S -0.00011 0.27810 -0.19964 -0.11279 0.15773 73 3S 0.00093 0.23807 -0.19729 -0.09920 0.16875 74 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4PY -0.00001 0.08787 0.09626 -0.06699 -0.07739 76 4PZ -0.00001 0.06962 -0.09479 0.02602 0.03271 77 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 78 5PY 0.00029 0.02046 0.03822 -0.02321 -0.02785 79 5PZ 0.00025 0.03666 -0.04172 0.00453 0.00799 80 6D 0 -0.00004 -0.00093 -0.01517 0.00851 0.00447 81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 82 6D-1 -0.00002 0.00128 0.01264 -0.00179 -0.00702 83 6D+2 0.00000 -0.01771 -0.00368 0.00924 0.00183 84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 85 7 H 1S 0.00018 0.02516 0.08347 0.03105 0.04601 86 2S 0.00031 -0.00614 0.01127 0.00030 0.00398 87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 88 3PY -0.00012 -0.00626 -0.01334 -0.00445 -0.00533 89 3PZ -0.00002 -0.00234 -0.00056 0.00340 0.00477 90 8 H 1S -0.00018 0.02516 -0.08347 0.03105 -0.04601 91 2S -0.00031 -0.00614 -0.01127 0.00030 -0.00398 92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 93 3PY -0.00012 0.00626 -0.01334 0.00445 -0.00533 94 3PZ 0.00002 -0.00234 0.00056 0.00340 -0.00477 95 9 H 1S -0.00057 0.01071 0.02793 0.08961 0.13586 96 2S 0.00015 0.00383 0.00647 0.00559 0.02345 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY 0.00027 -0.00049 0.00014 -0.00883 -0.00723 99 3PZ 0.00046 -0.00183 -0.00485 -0.01178 -0.01557 100 10 H 1S 0.00057 0.01071 -0.02793 0.08961 -0.13586 101 2S -0.00015 0.00383 -0.00647 0.00559 -0.02345 102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 3PY 0.00027 0.00049 0.00014 0.00883 -0.00723 104 3PZ -0.00046 -0.00183 0.00485 -0.01178 0.01557 11 12 13 14 15 (A1)--O (A1)--O (A1)--O (B2)--O (B2)--O Eigenvalues -- -0.88646 -0.72981 -0.69685 -0.66603 -0.60023 1 1 C 1S 0.05623 -0.00872 0.00742 0.05498 -0.00192 2 2S -0.11120 0.01087 -0.01602 -0.11184 -0.00173 3 3S -0.10957 0.02597 0.00824 -0.15938 -0.00394 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 5 4PY 0.11897 0.12598 0.20230 -0.06179 0.02006 6 4PZ -0.10267 0.20096 -0.18039 -0.10005 0.26362 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 5PY 0.03702 0.04175 0.07241 -0.01064 0.03348 9 5PZ -0.00862 0.07288 -0.06876 -0.00847 0.09009 10 6D 0 0.01015 -0.00175 0.00874 -0.01158 -0.00798 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 6D-1 -0.00343 -0.00474 -0.00645 -0.02182 0.02902 13 6D+2 0.00944 0.00039 0.00376 -0.00749 -0.00374 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 C 1S 0.05623 -0.00872 0.00742 -0.05498 0.00192 16 2S -0.11120 0.01087 -0.01602 0.11184 0.00173 17 3S -0.10957 0.02597 0.00824 0.15938 0.00394 18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 4PY -0.11897 -0.12598 -0.20230 -0.06179 0.02006 20 4PZ -0.10267 0.20096 -0.18039 0.10005 -0.26362 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 5PY -0.03702 -0.04175 -0.07241 -0.01064 0.03348 23 5PZ -0.00862 0.07288 -0.06876 0.00847 -0.09009 24 6D 0 0.01015 -0.00175 0.00874 0.01158 0.00798 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 6D-1 0.00343 0.00474 0.00645 -0.02182 0.02902 27 6D+2 0.00944 0.00039 0.00376 0.00749 0.00374 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 3 C 1S -0.09885 -0.00774 -0.01867 -0.05210 0.03096 30 2S 0.20888 0.00851 0.03798 0.10781 -0.07437 31 3S 0.17396 0.03729 0.02129 0.12454 -0.07312 32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 4PY 0.04431 0.20295 0.04409 0.21933 0.22946 34 4PZ -0.05635 -0.02402 0.27220 0.03327 -0.12154 35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 5PY -0.01661 0.06002 0.02334 0.06351 0.09161 37 5PZ 0.00580 -0.00223 0.06365 0.03451 -0.04850 38 6D 0 0.00898 0.00302 -0.00663 -0.02168 -0.00110 39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 40 6D-1 0.00514 0.00267 -0.01507 -0.01053 0.00664 41 6D+2 -0.00202 0.00619 -0.00077 -0.00937 0.00065 42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 43 4 C 1S -0.09885 -0.00774 -0.01867 0.05210 -0.03096 44 2S 0.20888 0.00851 0.03798 -0.10781 0.07437 45 3S 0.17396 0.03729 0.02129 -0.12454 0.07312 46 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 4PY -0.04431 -0.20295 -0.04409 0.21933 0.22946 48 4PZ -0.05635 -0.02402 0.27220 -0.03327 0.12154 49 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 5PY 0.01661 -0.06002 -0.02334 0.06351 0.09161 51 5PZ 0.00580 -0.00223 0.06365 -0.03451 0.04850 52 6D 0 0.00898 0.00302 -0.00663 0.02168 0.00110 53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 54 6D-1 -0.00514 -0.00267 0.01507 -0.01053 0.00664 55 6D+2 -0.00202 0.00619 -0.00077 0.00937 -0.00065 56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 57 5 N 1S 0.02837 -0.02367 0.00824 0.04953 -0.01790 58 2S -0.06564 0.05464 -0.01603 -0.11268 0.04134 59 3S -0.07580 0.08329 -0.01564 -0.14910 0.06068 60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 61 4PY 0.19973 0.03012 -0.23113 -0.03299 0.04371 62 4PZ 0.11831 -0.13676 -0.13925 -0.01683 -0.09682 63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 5PY 0.07637 0.02290 -0.09898 -0.00046 0.03135 65 5PZ 0.03699 -0.07185 -0.05390 0.00664 -0.05728 66 6D 0 0.01645 -0.01188 -0.01447 -0.00687 -0.01098 67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 68 6D-1 0.00818 0.01031 -0.00639 0.00240 0.00065 69 6D+2 0.01204 -0.00139 -0.01027 -0.00700 -0.00314 70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 71 6 N 1S 0.02837 -0.02367 0.00824 -0.04953 0.01790 72 2S -0.06564 0.05464 -0.01603 0.11268 -0.04134 73 3S -0.07580 0.08329 -0.01564 0.14910 -0.06068 74 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4PY -0.19973 -0.03012 0.23113 -0.03299 0.04371 76 4PZ 0.11831 -0.13676 -0.13925 0.01683 0.09682 77 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 78 5PY -0.07637 -0.02290 0.09898 -0.00046 0.03135 79 5PZ 0.03699 -0.07185 -0.05390 -0.00664 0.05728 80 6D 0 0.01645 -0.01188 -0.01447 0.00687 0.01098 81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 82 6D-1 -0.00818 -0.01031 0.00639 0.00240 0.00065 83 6D+2 0.01204 -0.00139 -0.01027 0.00700 0.00314 84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 85 7 H 1S 0.14395 0.15590 0.04543 0.24886 0.15116 86 2S 0.02671 0.03721 0.00680 0.07588 0.04933 87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 88 3PY -0.01650 -0.01446 -0.00449 -0.01876 -0.01036 89 3PZ 0.00120 0.00123 0.00509 0.00378 -0.00118 90 8 H 1S 0.14395 0.15590 0.04543 -0.24886 -0.15116 91 2S 0.02671 0.03721 0.00680 -0.07588 -0.04933 92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 93 3PY 0.01650 0.01446 0.00449 -0.01876 -0.01036 94 3PZ 0.00120 0.00123 0.00509 -0.00378 0.00118 95 9 H 1S -0.07947 0.18516 -0.04596 -0.17894 0.21108 96 2S -0.01730 0.04111 -0.01076 -0.06699 0.07975 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY 0.00809 -0.00808 0.00572 0.00663 -0.01159 99 3PZ 0.00642 -0.01363 0.00104 0.01123 -0.00780 100 10 H 1S -0.07947 0.18516 -0.04596 0.17894 -0.21108 101 2S -0.01730 0.04111 -0.01076 0.06699 -0.07975 102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 3PY -0.00809 0.00808 -0.00572 0.00663 -0.01159 104 3PZ 0.00642 -0.01363 0.00104 -0.01123 0.00780 16 17 18 19 20 (A1)--O (B1)--O (A1)--O (B2)--O (B1)--O Eigenvalues -- -0.58737 -0.57436 -0.47637 -0.40276 -0.40241 1 1 C 1S 0.01371 0.00000 -0.01106 0.01275 0.00000 2 2S -0.03325 0.00000 0.02270 -0.02996 0.00000 3 3S -0.03559 0.00000 0.06461 -0.01956 0.00000 4 4PX 0.00000 0.16110 0.00000 0.00000 0.31545 5 4PY 0.29028 0.00000 0.14974 -0.02785 0.00000 6 4PZ 0.09547 0.00000 -0.09050 0.11851 0.00000 7 5PX 0.00000 0.08943 0.00000 0.00000 0.23737 8 5PY 0.09687 0.00000 0.09394 -0.10018 0.00000 9 5PZ 0.04099 0.00000 -0.03332 0.09366 0.00000 10 6D 0 0.01901 0.00000 0.01150 0.00232 0.00000 11 6D+1 0.00000 -0.01295 0.00000 0.00000 -0.00729 12 6D-1 0.00347 0.00000 0.00503 0.01628 0.00000 13 6D+2 0.01178 0.00000 0.00649 0.00088 0.00000 14 6D-2 0.00000 -0.00637 0.00000 0.00000 -0.02099 15 2 C 1S 0.01371 0.00000 -0.01106 -0.01275 0.00000 16 2S -0.03325 0.00000 0.02270 0.02996 0.00000 17 3S -0.03559 0.00000 0.06461 0.01956 0.00000 18 4PX 0.00000 0.16110 0.00000 0.00000 0.31545 19 4PY -0.29028 0.00000 -0.14974 -0.02785 0.00000 20 4PZ 0.09547 0.00000 -0.09050 -0.11851 0.00000 21 5PX 0.00000 0.08943 0.00000 0.00000 0.23737 22 5PY -0.09687 0.00000 -0.09394 -0.10018 0.00000 23 5PZ 0.04099 0.00000 -0.03332 -0.09366 0.00000 24 6D 0 0.01901 0.00000 0.01150 -0.00232 0.00000 25 6D+1 0.00000 -0.01295 0.00000 0.00000 -0.00729 26 6D-1 -0.00347 0.00000 -0.00503 0.01628 0.00000 27 6D+2 0.01178 0.00000 0.00649 -0.00088 0.00000 28 6D-2 0.00000 0.00637 0.00000 0.00000 0.02099 29 3 C 1S -0.00064 0.00000 0.00552 -0.02694 0.00000 30 2S 0.00527 0.00000 -0.01080 0.07165 0.00000 31 3S -0.00944 0.00000 0.01156 0.06434 0.00000 32 4PX 0.00000 0.20520 0.00000 0.00000 0.04571 33 4PY -0.14646 0.00000 -0.15246 -0.05489 0.00000 34 4PZ -0.01177 0.00000 0.05784 -0.20673 0.00000 35 5PX 0.00000 0.11927 0.00000 0.00000 0.01440 36 5PY -0.04804 0.00000 -0.10331 0.01359 0.00000 37 5PZ 0.02162 0.00000 -0.03917 0.01380 0.00000 38 6D 0 0.01162 0.00000 0.03338 -0.01058 0.00000 39 6D+1 0.00000 -0.00817 0.00000 0.00000 0.03097 40 6D-1 0.02035 0.00000 -0.00702 0.01833 0.00000 41 6D+2 0.00349 0.00000 0.01815 -0.00673 0.00000 42 6D-2 0.00000 -0.01907 0.00000 0.00000 -0.00110 43 4 C 1S -0.00064 0.00000 0.00552 0.02694 0.00000 44 2S 0.00527 0.00000 -0.01080 -0.07165 0.00000 45 3S -0.00944 0.00000 0.01156 -0.06434 0.00000 46 4PX 0.00000 0.20520 0.00000 0.00000 0.04571 47 4PY 0.14646 0.00000 0.15246 -0.05489 0.00000 48 4PZ -0.01177 0.00000 0.05784 0.20673 0.00000 49 5PX 0.00000 0.11927 0.00000 0.00000 0.01440 50 5PY 0.04804 0.00000 0.10331 0.01359 0.00000 51 5PZ 0.02162 0.00000 -0.03917 -0.01380 0.00000 52 6D 0 0.01162 0.00000 0.03338 0.01058 0.00000 53 6D+1 0.00000 -0.00817 0.00000 0.00000 0.03097 54 6D-1 -0.02035 0.00000 0.00702 0.01833 0.00000 55 6D+2 0.00349 0.00000 0.01815 0.00673 0.00000 56 6D-2 0.00000 0.01907 0.00000 0.00000 0.00110 57 5 N 1S 0.01477 0.00000 -0.03204 0.06364 0.00000 58 2S -0.03950 0.00000 0.07337 -0.15214 0.00000 59 3S -0.05763 0.00000 0.10422 -0.23381 0.00000 60 4PX 0.00000 0.27837 0.00000 0.00000 -0.23774 61 4PY -0.05817 0.00000 0.29354 -0.06397 0.00000 62 4PZ 0.21752 0.00000 -0.20312 0.36778 0.00000 63 5PX 0.00000 0.18336 0.00000 0.00000 -0.19341 64 5PY -0.03923 0.00000 0.16674 -0.05627 0.00000 65 5PZ 0.13494 0.00000 -0.17886 0.30586 0.00000 66 6D 0 0.01240 0.00000 0.00332 0.01674 0.00000 67 6D+1 0.00000 0.02081 0.00000 0.00000 -0.00854 68 6D-1 -0.01494 0.00000 0.01749 0.01374 0.00000 69 6D+2 -0.00119 0.00000 0.01804 -0.00564 0.00000 70 6D-2 0.00000 -0.01552 0.00000 0.00000 0.01897 71 6 N 1S 0.01477 0.00000 -0.03204 -0.06364 0.00000 72 2S -0.03950 0.00000 0.07337 0.15214 0.00000 73 3S -0.05763 0.00000 0.10422 0.23381 0.00000 74 4PX 0.00000 0.27837 0.00000 0.00000 -0.23774 75 4PY 0.05817 0.00000 -0.29354 -0.06397 0.00000 76 4PZ 0.21752 0.00000 -0.20312 -0.36778 0.00000 77 5PX 0.00000 0.18336 0.00000 0.00000 -0.19341 78 5PY 0.03923 0.00000 -0.16674 -0.05627 0.00000 79 5PZ 0.13494 0.00000 -0.17886 -0.30586 0.00000 80 6D 0 0.01240 0.00000 0.00332 -0.01674 0.00000 81 6D+1 0.00000 0.02081 0.00000 0.00000 -0.00854 82 6D-1 0.01494 0.00000 -0.01749 0.01374 0.00000 83 6D+2 -0.00119 0.00000 0.01804 0.00564 0.00000 84 6D-2 0.00000 0.01552 0.00000 0.00000 -0.01897 85 7 H 1S -0.12576 0.00000 -0.18476 0.02420 0.00000 86 2S -0.05164 0.00000 -0.07681 -0.00874 0.00000 87 3PX 0.00000 0.00651 0.00000 0.00000 0.00216 88 3PY 0.00751 0.00000 0.00905 -0.00174 0.00000 89 3PZ -0.00430 0.00000 0.00210 -0.00842 0.00000 90 8 H 1S -0.12576 0.00000 -0.18476 -0.02420 0.00000 91 2S -0.05164 0.00000 -0.07681 0.00874 0.00000 92 3PX 0.00000 0.00651 0.00000 0.00000 0.00216 93 3PY -0.00751 0.00000 -0.00905 -0.00174 0.00000 94 3PZ -0.00430 0.00000 0.00210 0.00842 0.00000 95 9 H 1S 0.19184 0.00000 0.02347 0.08387 0.00000 96 2S 0.07612 0.00000 0.00571 0.06371 0.00000 97 3PX 0.00000 0.00531 0.00000 0.00000 0.01155 98 3PY -0.00095 0.00000 0.00396 -0.00200 0.00000 99 3PZ -0.01352 0.00000 -0.00353 -0.00151 0.00000 100 10 H 1S 0.19184 0.00000 0.02347 -0.08387 0.00000 101 2S 0.07612 0.00000 0.00571 -0.06371 0.00000 102 3PX 0.00000 0.00531 0.00000 0.00000 0.01155 103 3PY 0.00095 0.00000 -0.00396 -0.00200 0.00000 104 3PZ -0.01352 0.00000 -0.00353 0.00151 0.00000 21 22 23 24 25 (A2)--O (A2)--V (B1)--V (A1)--V (B2)--V Eigenvalues -- -0.38244 0.09082 0.11722 0.17505 0.20815 1 1 C 1S 0.00000 0.00000 0.00000 0.04565 0.03475 2 2S 0.00000 0.00000 0.00000 -0.04306 -0.03614 3 3S 0.00000 0.00000 0.00000 -0.92645 -0.82203 4 4PX 0.14020 0.27972 -0.16003 0.00000 0.00000 5 4PY 0.00000 0.00000 0.00000 -0.07783 -0.05036 6 4PZ 0.00000 0.00000 0.00000 -0.13477 -0.09046 7 5PX 0.10446 0.52303 -0.28890 0.00000 0.00000 8 5PY 0.00000 0.00000 0.00000 -0.32794 -0.17110 9 5PZ 0.00000 0.00000 0.00000 -0.46596 -0.62477 10 6D 0 0.00000 0.00000 0.00000 -0.00045 -0.00557 11 6D+1 -0.01862 -0.00504 -0.02570 0.00000 0.00000 12 6D-1 0.00000 0.00000 0.00000 0.00442 -0.00972 13 6D+2 0.00000 0.00000 0.00000 0.00746 0.00279 14 6D-2 0.01771 0.02343 0.02791 0.00000 0.00000 15 2 C 1S 0.00000 0.00000 0.00000 0.04565 -0.03475 16 2S 0.00000 0.00000 0.00000 -0.04306 0.03614 17 3S 0.00000 0.00000 0.00000 -0.92645 0.82203 18 4PX -0.14020 -0.27972 -0.16003 0.00000 0.00000 19 4PY 0.00000 0.00000 0.00000 0.07783 -0.05036 20 4PZ 0.00000 0.00000 0.00000 -0.13477 0.09046 21 5PX -0.10446 -0.52303 -0.28890 0.00000 0.00000 22 5PY 0.00000 0.00000 0.00000 0.32794 -0.17110 23 5PZ 0.00000 0.00000 0.00000 -0.46596 0.62477 24 6D 0 0.00000 0.00000 0.00000 -0.00045 0.00557 25 6D+1 0.01862 0.00504 -0.02570 0.00000 0.00000 26 6D-1 0.00000 0.00000 0.00000 -0.00442 -0.00972 27 6D+2 0.00000 0.00000 0.00000 0.00746 -0.00279 28 6D-2 0.01771 0.02343 -0.02791 0.00000 0.00000 29 3 C 1S 0.00000 0.00000 0.00000 0.02734 0.03260 30 2S 0.00000 0.00000 0.00000 -0.02481 -0.03098 31 3S 0.00000 0.00000 0.00000 -0.50989 -0.95002 32 4PX 0.32234 0.02995 0.32982 0.00000 0.00000 33 4PY 0.00000 0.00000 0.00000 -0.08787 -0.14409 34 4PZ 0.00000 0.00000 0.00000 -0.00733 0.03239 35 5PX 0.25069 -0.01407 0.55041 0.00000 0.00000 36 5PY 0.00000 0.00000 0.00000 -0.18754 -0.63641 37 5PZ 0.00000 0.00000 0.00000 0.05773 0.18040 38 6D 0 0.00000 0.00000 0.00000 -0.00943 -0.00132 39 6D+1 -0.00797 0.04562 -0.00046 0.00000 0.00000 40 6D-1 0.00000 0.00000 0.00000 -0.00394 0.00685 41 6D+2 0.00000 0.00000 0.00000 0.00292 0.00832 42 6D-2 -0.01661 0.00527 0.01059 0.00000 0.00000 43 4 C 1S 0.00000 0.00000 0.00000 0.02734 -0.03260 44 2S 0.00000 0.00000 0.00000 -0.02481 0.03098 45 3S 0.00000 0.00000 0.00000 -0.50989 0.95002 46 4PX -0.32234 -0.02995 0.32982 0.00000 0.00000 47 4PY 0.00000 0.00000 0.00000 0.08787 -0.14409 48 4PZ 0.00000 0.00000 0.00000 -0.00733 -0.03239 49 5PX -0.25069 0.01407 0.55041 0.00000 0.00000 50 5PY 0.00000 0.00000 0.00000 0.18754 -0.63641 51 5PZ 0.00000 0.00000 0.00000 0.05773 -0.18040 52 6D 0 0.00000 0.00000 0.00000 -0.00943 0.00132 53 6D+1 0.00797 -0.04562 -0.00046 0.00000 0.00000 54 6D-1 0.00000 0.00000 0.00000 0.00394 0.00685 55 6D+2 0.00000 0.00000 0.00000 0.00292 -0.00832 56 6D-2 -0.01661 0.00527 -0.01059 0.00000 0.00000 57 5 N 1S 0.00000 0.00000 0.00000 0.00731 -0.01094 58 2S 0.00000 0.00000 0.00000 -0.02284 0.02760 59 3S 0.00000 0.00000 0.00000 0.01208 0.03511 60 4PX 0.20561 -0.29332 -0.17155 0.00000 0.00000 61 4PY 0.00000 0.00000 0.00000 0.01170 -0.04190 62 4PZ 0.00000 0.00000 0.00000 -0.03284 0.01292 63 5PX 0.15678 -0.35945 -0.26601 0.00000 0.00000 64 5PY 0.00000 0.00000 0.00000 0.04751 0.09332 65 5PZ 0.00000 0.00000 0.00000 -0.04886 0.02044 66 6D 0 0.00000 0.00000 0.00000 0.00243 0.00684 67 6D+1 0.02117 -0.01062 0.00963 0.00000 0.00000 68 6D-1 0.00000 0.00000 0.00000 -0.00175 -0.00269 69 6D+2 0.00000 0.00000 0.00000 0.00362 0.00831 70 6D-2 0.01277 -0.01046 0.02631 0.00000 0.00000 71 6 N 1S 0.00000 0.00000 0.00000 0.00731 0.01094 72 2S 0.00000 0.00000 0.00000 -0.02284 -0.02760 73 3S 0.00000 0.00000 0.00000 0.01208 -0.03511 74 4PX -0.20561 0.29332 -0.17155 0.00000 0.00000 75 4PY 0.00000 0.00000 0.00000 -0.01170 -0.04190 76 4PZ 0.00000 0.00000 0.00000 -0.03284 -0.01292 77 5PX -0.15678 0.35945 -0.26601 0.00000 0.00000 78 5PY 0.00000 0.00000 0.00000 -0.04751 0.09332 79 5PZ 0.00000 0.00000 0.00000 -0.04886 -0.02044 80 6D 0 0.00000 0.00000 0.00000 0.00243 -0.00684 81 6D+1 -0.02117 0.01062 0.00963 0.00000 0.00000 82 6D-1 0.00000 0.00000 0.00000 0.00175 -0.00269 83 6D+2 0.00000 0.00000 0.00000 0.00362 -0.00831 84 6D-2 0.01277 -0.01046 -0.02631 0.00000 0.00000 85 7 H 1S 0.00000 0.00000 0.00000 0.01715 0.01042 86 2S 0.00000 0.00000 0.00000 0.61568 1.26271 87 3PX 0.01114 0.00340 0.01768 0.00000 0.00000 88 3PY 0.00000 0.00000 0.00000 -0.00718 -0.01821 89 3PZ 0.00000 0.00000 0.00000 -0.00127 0.00317 90 8 H 1S 0.00000 0.00000 0.00000 0.01715 -0.01042 91 2S 0.00000 0.00000 0.00000 0.61568 -1.26271 92 3PX -0.01114 -0.00340 0.01768 0.00000 0.00000 93 3PY 0.00000 0.00000 0.00000 0.00718 -0.01821 94 3PZ 0.00000 0.00000 0.00000 -0.00127 -0.00317 95 9 H 1S 0.00000 0.00000 0.00000 0.03380 0.00219 96 2S 0.00000 0.00000 0.00000 1.28526 1.12041 97 3PX 0.00513 0.01395 -0.00934 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00000 -0.00748 -0.00866 99 3PZ 0.00000 0.00000 0.00000 -0.01287 -0.01347 100 10 H 1S 0.00000 0.00000 0.00000 0.03380 -0.00219 101 2S 0.00000 0.00000 0.00000 1.28526 -1.12041 102 3PX -0.00513 -0.01395 -0.00934 0.00000 0.00000 103 3PY 0.00000 0.00000 0.00000 0.00748 -0.00866 104 3PZ 0.00000 0.00000 0.00000 -0.01287 0.01347 26 27 28 29 30 (A1)--V (B2)--V (A2)--V (B2)--V (A1)--V Eigenvalues -- 0.23400 0.24561 0.32680 0.37408 0.39699 1 1 C 1S -0.02716 0.04531 0.00000 -0.05692 0.04107 2 2S 0.03635 -0.12737 0.00000 0.01023 -0.08989 3 3S 0.69345 0.38084 0.00000 2.46225 -0.58698 4 4PX 0.00000 0.00000 0.23689 0.00000 0.00000 5 4PY 0.05722 -0.02898 0.00000 -0.10243 0.08096 6 4PZ 0.04130 -0.07275 0.00000 -0.07347 0.06604 7 5PX 0.00000 0.00000 0.72416 0.00000 0.00000 8 5PY 0.51074 -0.84092 0.00000 -1.08018 -0.10329 9 5PZ 0.36009 -1.44955 0.00000 -0.96135 0.98727 10 6D 0 0.00091 -0.00002 0.00000 0.02535 0.01906 11 6D+1 0.00000 0.00000 0.01594 0.00000 0.00000 12 6D-1 0.01548 -0.01258 0.00000 -0.00193 0.00695 13 6D+2 -0.00176 -0.02154 0.00000 -0.01258 0.02849 14 6D-2 0.00000 0.00000 0.00857 0.00000 0.00000 15 2 C 1S -0.02716 -0.04531 0.00000 0.05692 0.04107 16 2S 0.03635 0.12737 0.00000 -0.01023 -0.08989 17 3S 0.69345 -0.38084 0.00000 -2.46225 -0.58698 18 4PX 0.00000 0.00000 -0.23689 0.00000 0.00000 19 4PY -0.05722 -0.02898 0.00000 -0.10243 -0.08096 20 4PZ 0.04130 0.07275 0.00000 0.07347 0.06604 21 5PX 0.00000 0.00000 -0.72416 0.00000 0.00000 22 5PY -0.51074 -0.84092 0.00000 -1.08018 0.10329 23 5PZ 0.36009 1.44955 0.00000 0.96135 0.98727 24 6D 0 0.00091 0.00002 0.00000 -0.02535 0.01906 25 6D+1 0.00000 0.00000 -0.01594 0.00000 0.00000 26 6D-1 -0.01548 -0.01258 0.00000 -0.00193 -0.00695 27 6D+2 -0.00176 0.02154 0.00000 0.01258 0.02849 28 6D-2 0.00000 0.00000 0.00857 0.00000 0.00000 29 3 C 1S 0.05896 -0.03260 0.00000 -0.01706 -0.06420 30 2S -0.07398 0.07804 0.00000 0.05056 0.00537 31 3S -1.02223 -0.22005 0.00000 -0.04402 2.08462 32 4PX 0.00000 0.00000 -0.24123 0.00000 0.00000 33 4PY -0.11925 0.09367 0.00000 -0.05948 -0.09942 34 4PZ -0.00663 0.02293 0.00000 -0.05197 0.04845 35 5PX 0.00000 0.00000 -0.67121 0.00000 0.00000 36 5PY -0.85870 1.25091 0.00000 0.07350 -1.19292 37 5PZ -0.07987 -0.07985 0.00000 -1.43428 -0.54476 38 6D 0 0.01005 -0.02011 0.00000 0.00587 0.00620 39 6D+1 0.00000 0.00000 -0.00709 0.00000 0.00000 40 6D-1 0.00489 0.00299 0.00000 -0.00959 0.00890 41 6D+2 0.01188 0.00891 0.00000 0.00874 -0.00778 42 6D-2 0.00000 0.00000 -0.02071 0.00000 0.00000 43 4 C 1S 0.05896 0.03260 0.00000 0.01706 -0.06420 44 2S -0.07398 -0.07804 0.00000 -0.05056 0.00537 45 3S -1.02223 0.22005 0.00000 0.04402 2.08462 46 4PX 0.00000 0.00000 0.24123 0.00000 0.00000 47 4PY 0.11925 0.09367 0.00000 -0.05948 0.09942 48 4PZ -0.00663 -0.02293 0.00000 0.05197 0.04845 49 5PX 0.00000 0.00000 0.67121 0.00000 0.00000 50 5PY 0.85870 1.25091 0.00000 0.07350 1.19292 51 5PZ -0.07987 0.07985 0.00000 1.43428 -0.54476 52 6D 0 0.01005 0.02011 0.00000 -0.00587 0.00620 53 6D+1 0.00000 0.00000 0.00709 0.00000 0.00000 54 6D-1 -0.00489 0.00299 0.00000 -0.00959 -0.00890 55 6D+2 0.01188 -0.00891 0.00000 -0.00874 -0.00778 56 6D-2 0.00000 0.00000 -0.02071 0.00000 0.00000 57 5 N 1S 0.00094 -0.00851 0.00000 0.07887 0.06690 58 2S 0.01766 -0.04352 0.00000 -0.10899 -0.06277 59 3S -0.13797 0.55648 0.00000 -1.21840 -1.45591 60 4PX 0.00000 0.00000 0.27737 0.00000 0.00000 61 4PY 0.02391 0.01298 0.00000 0.07951 -0.07999 62 4PZ 0.03741 -0.03578 0.00000 -0.09262 -0.09986 63 5PX 0.00000 0.00000 0.49904 0.00000 0.00000 64 5PY 0.08190 -0.10696 0.00000 -0.11675 -0.30765 65 5PZ -0.04106 0.15908 0.00000 -0.46793 -0.65925 66 6D 0 -0.00100 0.00009 0.00000 -0.02126 -0.01216 67 6D+1 0.00000 0.00000 0.00057 0.00000 0.00000 68 6D-1 -0.00855 0.00394 0.00000 -0.00755 -0.01594 69 6D+2 0.00243 -0.00885 0.00000 -0.01207 0.01730 70 6D-2 0.00000 0.00000 0.00203 0.00000 0.00000 71 6 N 1S 0.00094 0.00851 0.00000 -0.07887 0.06690 72 2S 0.01766 0.04352 0.00000 0.10899 -0.06277 73 3S -0.13797 -0.55648 0.00000 1.21840 -1.45591 74 4PX 0.00000 0.00000 -0.27737 0.00000 0.00000 75 4PY -0.02391 0.01298 0.00000 0.07951 0.07999 76 4PZ 0.03741 0.03578 0.00000 0.09262 -0.09986 77 5PX 0.00000 0.00000 -0.49904 0.00000 0.00000 78 5PY -0.08190 -0.10696 0.00000 -0.11675 0.30765 79 5PZ -0.04106 -0.15908 0.00000 0.46793 -0.65925 80 6D 0 -0.00100 -0.00009 0.00000 0.02126 -0.01216 81 6D+1 0.00000 0.00000 -0.00057 0.00000 0.00000 82 6D-1 0.00855 0.00394 0.00000 -0.00755 0.01594 83 6D+2 0.00243 0.00885 0.00000 0.01207 0.01730 84 6D-2 0.00000 0.00000 0.00203 0.00000 0.00000 85 7 H 1S 0.00960 -0.03511 0.00000 -0.02070 0.01299 86 2S 1.55228 -1.39828 0.00000 -0.08450 0.38801 87 3PX 0.00000 0.00000 -0.02219 0.00000 0.00000 88 3PY -0.01900 0.00563 0.00000 -0.00526 0.00537 89 3PZ 0.00285 0.00521 0.00000 -0.01228 -0.00336 90 8 H 1S 0.00960 0.03511 0.00000 0.02070 0.01299 91 2S 1.55228 1.39828 0.00000 0.08450 0.38801 92 3PX 0.00000 0.00000 0.02219 0.00000 0.00000 93 3PY 0.01900 0.00563 0.00000 -0.00526 -0.00537 94 3PZ 0.00285 -0.00521 0.00000 0.01228 -0.00336 95 9 H 1S 0.00802 0.02839 0.00000 0.03481 0.05327 96 2S -0.94578 1.77640 0.00000 0.76074 -0.51918 97 3PX 0.00000 0.00000 0.02203 0.00000 0.00000 98 3PY 0.01207 -0.00217 0.00000 -0.00972 -0.01734 99 3PZ 0.00913 -0.00673 0.00000 0.01808 0.02101 100 10 H 1S 0.00802 -0.02839 0.00000 -0.03481 0.05327 101 2S -0.94578 -1.77640 0.00000 -0.76074 -0.51918 102 3PX 0.00000 0.00000 -0.02203 0.00000 0.00000 103 3PY -0.01207 -0.00217 0.00000 -0.00972 0.01734 104 3PZ 0.00913 0.00673 0.00000 -0.01808 0.02101 31 32 33 34 35 (A1)--V (B2)--V (B2)--V (A1)--V (A1)--V Eigenvalues -- 0.44228 0.46959 0.59200 0.60837 0.63212 1 1 C 1S -0.03679 0.01669 -0.09737 -0.02227 0.03763 2 2S 0.00474 -0.01349 0.15363 -0.23213 -0.12651 3 3S 2.10134 -1.26062 3.77405 0.94322 -0.54285 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 5 4PY 0.00329 0.16445 0.03138 -0.00508 -0.34765 6 4PZ -0.09158 -0.05468 -0.12280 0.15590 0.26790 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 5PY 0.85817 2.59884 -2.85359 0.47156 0.40101 9 5PZ -1.16763 -1.18455 -1.43211 -0.44879 0.21269 10 6D 0 0.02377 -0.01689 -0.01541 -0.11611 0.01916 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 6D-1 0.05357 -0.01369 -0.00627 -0.13131 0.04046 13 6D+2 -0.01561 0.01241 -0.03043 0.07205 -0.02880 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 C 1S -0.03679 -0.01669 0.09737 -0.02227 0.03763 16 2S 0.00474 0.01349 -0.15363 -0.23213 -0.12651 17 3S 2.10134 1.26062 -3.77405 0.94322 -0.54285 18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 4PY -0.00329 0.16445 0.03138 0.00508 0.34765 20 4PZ -0.09158 0.05468 0.12280 0.15590 0.26790 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 5PY -0.85817 2.59884 -2.85359 -0.47156 -0.40101 23 5PZ -1.16763 1.18455 1.43211 -0.44879 0.21269 24 6D 0 0.02377 0.01689 0.01541 -0.11611 0.01916 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 6D-1 -0.05357 -0.01369 -0.00627 0.13131 -0.04046 27 6D+2 -0.01561 -0.01241 0.03043 0.07205 -0.02880 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 3 C 1S 0.02943 0.02167 0.07903 -0.01167 -0.04795 30 2S -0.06036 -0.02696 0.11085 -0.23416 -0.05105 31 3S -0.99036 -1.46432 -2.85608 0.08494 0.69576 32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 4PY 0.09341 0.06984 0.00150 0.14819 -0.00622 34 4PZ -0.17074 -0.10768 -0.06135 -0.05109 -0.23021 35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 5PY 0.52247 -0.07776 1.97839 -0.07463 -0.64608 37 5PZ -2.00135 -1.18045 1.19389 -0.93869 0.83750 38 6D 0 -0.02753 0.05269 0.01094 0.03622 -0.09967 39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 40 6D-1 -0.00067 0.01303 -0.07191 0.08003 0.01486 41 6D+2 -0.01936 0.04325 -0.03027 0.14100 0.01669 42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 43 4 C 1S 0.02943 -0.02167 -0.07903 -0.01167 -0.04795 44 2S -0.06036 0.02696 -0.11085 -0.23416 -0.05105 45 3S -0.99036 1.46432 2.85608 0.08494 0.69576 46 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 4PY -0.09341 0.06984 0.00150 -0.14819 0.00622 48 4PZ -0.17074 0.10768 0.06135 -0.05109 -0.23021 49 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 5PY -0.52247 -0.07776 1.97839 0.07463 0.64608 51 5PZ -2.00135 1.18045 -1.19389 -0.93869 0.83750 52 6D 0 -0.02753 -0.05269 -0.01094 0.03622 -0.09967 53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 54 6D-1 0.00067 0.01303 -0.07191 -0.08003 -0.01486 55 6D+2 -0.01936 -0.04325 0.03027 0.14100 0.01669 56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 57 5 N 1S 0.03530 0.06066 -0.03108 0.02633 0.01895 58 2S -0.02815 -0.09251 -0.02922 -0.02060 -0.12655 59 3S -0.94651 -1.06189 1.43331 -0.75465 0.07656 60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 61 4PY -0.09673 0.22800 0.21633 -0.08137 0.06943 62 4PZ -0.01737 0.07790 0.05907 0.08054 -0.09979 63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 5PY -0.37632 0.45442 0.95385 -0.18882 0.00862 65 5PZ -0.13907 -0.00545 1.08576 -0.24815 -0.21414 66 6D 0 -0.01379 -0.02033 0.02166 -0.03769 0.03315 67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 68 6D-1 -0.01013 0.00853 0.02224 -0.02248 0.03468 69 6D+2 -0.00643 -0.02019 -0.03020 0.01521 0.01803 70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 71 6 N 1S 0.03530 -0.06066 0.03108 0.02633 0.01895 72 2S -0.02815 0.09251 0.02922 -0.02060 -0.12655 73 3S -0.94651 1.06189 -1.43331 -0.75465 0.07656 74 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4PY 0.09673 0.22800 0.21633 0.08137 -0.06943 76 4PZ -0.01737 -0.07790 -0.05907 0.08054 -0.09979 77 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 78 5PY 0.37632 0.45442 0.95385 0.18882 -0.00862 79 5PZ -0.13907 0.00545 -1.08576 -0.24815 -0.21414 80 6D 0 -0.01379 0.02033 -0.02166 -0.03769 0.03315 81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 82 6D-1 0.01013 0.00853 0.02224 0.02248 -0.03468 83 6D+2 -0.00643 0.02019 0.03020 0.01521 0.01803 84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 85 7 H 1S 0.07498 -0.21366 0.19197 -0.35051 -0.03305 86 2S -0.61894 0.10280 -0.50361 0.08558 0.21714 87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 88 3PY 0.01215 -0.03418 0.02047 -0.08000 -0.00880 89 3PZ -0.00800 0.00661 -0.03206 0.01778 0.03401 90 8 H 1S 0.07498 0.21366 -0.19197 -0.35051 -0.03305 91 2S -0.61894 -0.10280 0.50361 0.08558 0.21714 92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 93 3PY -0.01215 -0.03418 0.02047 0.08000 0.00880 94 3PZ -0.00800 -0.00661 0.03206 0.01778 0.03401 95 9 H 1S 0.21544 -0.09847 -0.10191 -0.42264 0.20706 96 2S 0.17164 -0.10382 1.11488 0.39057 -0.37930 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY 0.02730 -0.00524 0.00467 -0.04316 0.03885 99 3PZ 0.02138 -0.01620 -0.02933 -0.08298 0.02379 100 10 H 1S 0.21544 0.09847 0.10191 -0.42264 0.20706 101 2S 0.17164 0.10382 -1.11488 0.39057 -0.37930 102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 3PY -0.02730 -0.00524 0.00467 0.04316 -0.03885 104 3PZ 0.02138 0.01620 0.02933 -0.08298 0.02379 36 37 38 39 40 (B1)--V (B2)--V (A2)--V (B2)--V (A1)--V Eigenvalues -- 0.65544 0.67670 0.70742 0.71559 0.71566 1 1 C 1S 0.00000 0.04585 0.00000 -0.08334 -0.03626 2 2S 0.00000 -0.00542 0.00000 -0.01079 -0.36687 3 3S 0.00000 -2.87238 0.00000 1.11040 -0.23246 4 4PX 0.52278 0.00000 -0.33430 0.00000 0.00000 5 4PY 0.00000 -0.14395 0.00000 -0.25663 0.33712 6 4PZ 0.00000 0.04357 0.00000 0.29514 0.00107 7 5PX -0.41572 0.00000 0.38220 0.00000 0.00000 8 5PY 0.00000 -1.44045 0.00000 -0.56953 -0.63979 9 5PZ 0.00000 3.37109 0.00000 -0.99523 0.03309 10 6D 0 0.00000 -0.00719 0.00000 -0.05970 -0.09323 11 6D+1 -0.06869 0.00000 0.08773 0.00000 0.00000 12 6D-1 0.00000 0.03111 0.00000 -0.02176 0.08761 13 6D+2 0.00000 0.02901 0.00000 0.14358 0.13696 14 6D-2 -0.05117 0.00000 -0.04775 0.00000 0.00000 15 2 C 1S 0.00000 -0.04585 0.00000 0.08334 -0.03626 16 2S 0.00000 0.00542 0.00000 0.01079 -0.36687 17 3S 0.00000 2.87238 0.00000 -1.11040 -0.23246 18 4PX 0.52278 0.00000 0.33430 0.00000 0.00000 19 4PY 0.00000 -0.14395 0.00000 -0.25663 -0.33712 20 4PZ 0.00000 -0.04357 0.00000 -0.29514 0.00107 21 5PX -0.41572 0.00000 -0.38220 0.00000 0.00000 22 5PY 0.00000 -1.44045 0.00000 -0.56953 0.63979 23 5PZ 0.00000 -3.37109 0.00000 0.99523 0.03309 24 6D 0 0.00000 0.00719 0.00000 0.05970 -0.09323 25 6D+1 -0.06869 0.00000 -0.08773 0.00000 0.00000 26 6D-1 0.00000 0.03111 0.00000 -0.02176 -0.08761 27 6D+2 0.00000 -0.02901 0.00000 -0.14358 0.13696 28 6D-2 0.05117 0.00000 -0.04775 0.00000 0.00000 29 3 C 1S 0.00000 -0.07539 0.00000 -0.01442 0.03001 30 2S 0.00000 0.11369 0.00000 -0.28529 -0.22188 31 3S 0.00000 2.83806 0.00000 -0.11180 0.23790 32 4PX 0.43230 0.00000 -0.59478 0.00000 0.00000 33 4PY 0.00000 0.01367 0.00000 0.15661 0.02148 34 4PZ 0.00000 -0.02535 0.00000 -0.24456 -0.37696 35 5PX -0.36926 0.00000 0.68474 0.00000 0.00000 36 5PY 0.00000 -1.80882 0.00000 0.11061 0.05817 37 5PZ 0.00000 3.16755 0.00000 0.12040 0.90159 38 6D 0 0.00000 0.03662 0.00000 -0.02599 -0.00508 39 6D+1 0.03971 0.00000 -0.03469 0.00000 0.00000 40 6D-1 0.00000 -0.07488 0.00000 -0.00175 -0.07538 41 6D+2 0.00000 0.04937 0.00000 0.09967 -0.04248 42 6D-2 -0.04070 0.00000 0.08124 0.00000 0.00000 43 4 C 1S 0.00000 0.07539 0.00000 0.01442 0.03001 44 2S 0.00000 -0.11369 0.00000 0.28529 -0.22188 45 3S 0.00000 -2.83806 0.00000 0.11180 0.23790 46 4PX 0.43230 0.00000 0.59478 0.00000 0.00000 47 4PY 0.00000 0.01367 0.00000 0.15661 -0.02148 48 4PZ 0.00000 0.02535 0.00000 0.24456 -0.37696 49 5PX -0.36926 0.00000 -0.68474 0.00000 0.00000 50 5PY 0.00000 -1.80882 0.00000 0.11061 -0.05817 51 5PZ 0.00000 -3.16755 0.00000 -0.12040 0.90159 52 6D 0 0.00000 -0.03662 0.00000 0.02599 -0.00508 53 6D+1 0.03971 0.00000 0.03469 0.00000 0.00000 54 6D-1 0.00000 -0.07488 0.00000 -0.00175 0.07538 55 6D+2 0.00000 -0.04937 0.00000 -0.09967 -0.04248 56 6D-2 0.04070 0.00000 0.08124 0.00000 0.00000 57 5 N 1S 0.00000 0.05705 0.00000 -0.00704 -0.00344 58 2S 0.00000 -0.11869 0.00000 -0.02344 -0.00909 59 3S 0.00000 -0.79469 0.00000 0.34020 0.43420 60 4PX 0.06427 0.00000 0.00094 0.00000 0.00000 61 4PY 0.00000 0.30604 0.00000 -0.06620 0.05475 62 4PZ 0.00000 -0.13876 0.00000 -0.05762 -0.08147 63 5PX 0.04575 0.00000 -0.10172 0.00000 0.00000 64 5PY 0.00000 1.71422 0.00000 -0.27095 0.07441 65 5PZ 0.00000 -0.00029 0.00000 -0.01958 0.03578 66 6D 0 0.00000 0.00837 0.00000 -0.00690 0.02811 67 6D+1 0.01649 0.00000 -0.03601 0.00000 0.00000 68 6D-1 0.00000 0.02646 0.00000 0.01149 0.02601 69 6D+2 0.00000 -0.01686 0.00000 0.00079 -0.00749 70 6D-2 0.01275 0.00000 -0.00457 0.00000 0.00000 71 6 N 1S 0.00000 -0.05705 0.00000 0.00704 -0.00344 72 2S 0.00000 0.11869 0.00000 0.02344 -0.00909 73 3S 0.00000 0.79469 0.00000 -0.34020 0.43420 74 4PX 0.06427 0.00000 -0.00094 0.00000 0.00000 75 4PY 0.00000 0.30604 0.00000 -0.06620 -0.05475 76 4PZ 0.00000 0.13876 0.00000 0.05762 -0.08147 77 5PX 0.04575 0.00000 0.10172 0.00000 0.00000 78 5PY 0.00000 1.71422 0.00000 -0.27095 -0.07441 79 5PZ 0.00000 0.00029 0.00000 0.01958 0.03578 80 6D 0 0.00000 -0.00837 0.00000 0.00690 0.02811 81 6D+1 0.01649 0.00000 0.03601 0.00000 0.00000 82 6D-1 0.00000 0.02646 0.00000 0.01149 -0.02601 83 6D+2 0.00000 0.01686 0.00000 -0.00079 -0.00749 84 6D-2 -0.01275 0.00000 -0.00457 0.00000 0.00000 85 7 H 1S 0.00000 -0.15478 0.00000 -0.16841 0.28039 86 2S 0.00000 1.15447 0.00000 0.00866 -0.19947 87 3PX 0.01707 0.00000 -0.00355 0.00000 0.00000 88 3PY 0.00000 -0.05451 0.00000 -0.04869 0.05046 89 3PZ 0.00000 -0.00340 0.00000 0.00969 -0.03317 90 8 H 1S 0.00000 0.15478 0.00000 0.16841 0.28039 91 2S 0.00000 -1.15447 0.00000 -0.00866 -0.19947 92 3PX 0.01707 0.00000 0.00355 0.00000 0.00000 93 3PY 0.00000 -0.05451 0.00000 -0.04869 -0.05046 94 3PZ 0.00000 0.00340 0.00000 -0.00969 -0.03317 95 9 H 1S 0.00000 0.06171 0.00000 -0.39231 -0.10459 96 2S 0.00000 -0.86337 0.00000 0.75243 0.02687 97 3PX 0.01026 0.00000 0.00399 0.00000 0.00000 98 3PY 0.00000 0.00715 0.00000 -0.08550 -0.00549 99 3PZ 0.00000 0.01884 0.00000 -0.07283 -0.04866 100 10 H 1S 0.00000 -0.06171 0.00000 0.39231 -0.10459 101 2S 0.00000 0.86337 0.00000 -0.75243 0.02687 102 3PX 0.01026 0.00000 -0.00399 0.00000 0.00000 103 3PY 0.00000 0.00715 0.00000 -0.08550 0.00549 104 3PZ 0.00000 -0.01884 0.00000 0.07283 -0.04866 41 42 43 44 45 (B1)--V (A1)--V (B2)--V (A2)--V (A1)--V Eigenvalues -- 0.74767 0.75879 0.81035 0.82663 0.84774 1 1 C 1S 0.00000 -0.01255 0.00399 0.00000 0.01548 2 2S 0.00000 0.17164 0.00989 0.00000 -0.15568 3 3S 0.00000 0.04703 -1.82362 0.00000 -0.60234 4 4PX 0.42664 0.00000 0.00000 -0.65717 0.00000 5 4PY 0.00000 0.03740 -0.28962 0.00000 -0.10008 6 4PZ 0.00000 -0.05009 -0.16482 0.00000 -0.42348 7 5PX -0.64666 0.00000 0.00000 1.41153 0.00000 8 5PY 0.00000 -0.14776 2.62156 0.00000 0.13373 9 5PZ 0.00000 -0.21569 0.18936 0.00000 1.64875 10 6D 0 0.00000 0.01899 0.11726 0.00000 -0.04744 11 6D+1 0.00188 0.00000 0.00000 -0.02180 0.00000 12 6D-1 0.00000 -0.01988 0.07543 0.00000 0.20268 13 6D+2 0.00000 0.00994 0.15903 0.00000 0.00690 14 6D-2 -0.10792 0.00000 0.00000 -0.04684 0.00000 15 2 C 1S 0.00000 -0.01255 -0.00399 0.00000 0.01548 16 2S 0.00000 0.17164 -0.00989 0.00000 -0.15568 17 3S 0.00000 0.04703 1.82362 0.00000 -0.60234 18 4PX 0.42664 0.00000 0.00000 0.65717 0.00000 19 4PY 0.00000 -0.03740 -0.28962 0.00000 0.10008 20 4PZ 0.00000 -0.05009 0.16482 0.00000 -0.42348 21 5PX -0.64666 0.00000 0.00000 -1.41153 0.00000 22 5PY 0.00000 0.14776 2.62156 0.00000 -0.13373 23 5PZ 0.00000 -0.21569 -0.18936 0.00000 1.64875 24 6D 0 0.00000 0.01899 -0.11726 0.00000 -0.04744 25 6D+1 0.00188 0.00000 0.00000 0.02180 0.00000 26 6D-1 0.00000 0.01988 0.07543 0.00000 -0.20268 27 6D+2 0.00000 0.00994 -0.15903 0.00000 0.00690 28 6D-2 0.10792 0.00000 0.00000 -0.04684 0.00000 29 3 C 1S 0.00000 -0.03285 0.00912 0.00000 -0.01117 30 2S 0.00000 0.53987 -0.07110 0.00000 -0.06241 31 3S 0.00000 -0.62581 -0.04670 0.00000 1.05841 32 4PX -0.55225 0.00000 0.00000 0.38137 0.00000 33 4PY 0.00000 -0.30880 -0.33728 0.00000 0.38201 34 4PZ 0.00000 -0.38717 -0.28196 0.00000 -0.10609 35 5PX 0.84511 0.00000 0.00000 -0.82930 0.00000 36 5PY 0.00000 0.64009 0.40948 0.00000 -1.33734 37 5PZ 0.00000 0.12124 -0.28087 0.00000 0.89778 38 6D 0 0.00000 0.00115 -0.14510 0.00000 0.12516 39 6D+1 0.05734 0.00000 0.00000 -0.07459 0.00000 40 6D-1 0.00000 -0.10202 -0.12987 0.00000 -0.08591 41 6D+2 0.00000 0.09503 -0.09661 0.00000 0.08725 42 6D-2 -0.00654 0.00000 0.00000 0.01690 0.00000 43 4 C 1S 0.00000 -0.03285 -0.00912 0.00000 -0.01117 44 2S 0.00000 0.53987 0.07110 0.00000 -0.06241 45 3S 0.00000 -0.62581 0.04670 0.00000 1.05841 46 4PX -0.55225 0.00000 0.00000 -0.38137 0.00000 47 4PY 0.00000 0.30880 -0.33728 0.00000 -0.38201 48 4PZ 0.00000 -0.38717 0.28196 0.00000 -0.10609 49 5PX 0.84511 0.00000 0.00000 0.82930 0.00000 50 5PY 0.00000 -0.64009 0.40948 0.00000 1.33734 51 5PZ 0.00000 0.12124 0.28087 0.00000 0.89778 52 6D 0 0.00000 0.00115 0.14510 0.00000 0.12516 53 6D+1 0.05734 0.00000 0.00000 0.07459 0.00000 54 6D-1 0.00000 0.10202 -0.12987 0.00000 0.08591 55 6D+2 0.00000 0.09503 0.09661 0.00000 0.08725 56 6D-2 0.00654 0.00000 0.00000 0.01690 0.00000 57 5 N 1S 0.00000 0.02443 0.02545 0.00000 -0.00361 58 2S 0.00000 0.03271 -0.13233 0.00000 0.09847 59 3S 0.00000 0.10612 0.15252 0.00000 -0.13649 60 4PX -0.10387 0.00000 0.00000 0.06106 0.00000 61 4PY 0.00000 -0.19958 0.03036 0.00000 -0.05558 62 4PZ 0.00000 -0.11154 -0.16830 0.00000 -0.00015 63 5PX -0.05194 0.00000 0.00000 0.05393 0.00000 64 5PY 0.00000 -0.10947 -0.10506 0.00000 0.18570 65 5PZ 0.00000 0.03596 -0.03708 0.00000 -0.03388 66 6D 0 0.00000 0.04714 0.03451 0.00000 -0.04922 67 6D+1 -0.03339 0.00000 0.00000 0.02768 0.00000 68 6D-1 0.00000 0.12160 0.02135 0.00000 0.02205 69 6D+2 0.00000 -0.05348 -0.03111 0.00000 -0.01089 70 6D-2 -0.00719 0.00000 0.00000 0.00279 0.00000 71 6 N 1S 0.00000 0.02443 -0.02545 0.00000 -0.00361 72 2S 0.00000 0.03271 0.13233 0.00000 0.09847 73 3S 0.00000 0.10612 -0.15252 0.00000 -0.13649 74 4PX -0.10387 0.00000 0.00000 -0.06106 0.00000 75 4PY 0.00000 0.19958 0.03036 0.00000 0.05558 76 4PZ 0.00000 -0.11154 0.16830 0.00000 -0.00015 77 5PX -0.05194 0.00000 0.00000 -0.05393 0.00000 78 5PY 0.00000 0.10947 -0.10506 0.00000 -0.18570 79 5PZ 0.00000 0.03596 0.03708 0.00000 -0.03388 80 6D 0 0.00000 0.04714 -0.03451 0.00000 -0.04922 81 6D+1 -0.03339 0.00000 0.00000 -0.02768 0.00000 82 6D-1 0.00000 -0.12160 0.02135 0.00000 -0.02205 83 6D+2 0.00000 -0.05348 0.03111 0.00000 -0.01089 84 6D-2 0.00719 0.00000 0.00000 0.00279 0.00000 85 7 H 1S 0.00000 -0.26238 0.21936 0.00000 -0.24217 86 2S 0.00000 0.08744 -0.78108 0.00000 1.01199 87 3PX -0.01341 0.00000 0.00000 0.00212 0.00000 88 3PY 0.00000 -0.04288 0.12669 0.00000 -0.12716 89 3PZ 0.00000 -0.05793 -0.01510 0.00000 0.00795 90 8 H 1S 0.00000 -0.26238 -0.21936 0.00000 -0.24217 91 2S 0.00000 0.08744 0.78108 0.00000 1.01199 92 3PX -0.01341 0.00000 0.00000 -0.00212 0.00000 93 3PY 0.00000 0.04288 0.12669 0.00000 0.12716 94 3PZ 0.00000 -0.05793 0.01510 0.00000 0.00795 95 9 H 1S 0.00000 -0.06339 0.04206 0.00000 0.10531 96 2S 0.00000 0.17722 -0.94491 0.00000 -1.20826 97 3PX -0.00918 0.00000 0.00000 0.00518 0.00000 98 3PY 0.00000 0.00231 0.05552 0.00000 0.06292 99 3PZ 0.00000 -0.02135 0.04824 0.00000 0.12587 100 10 H 1S 0.00000 -0.06339 -0.04206 0.00000 0.10531 101 2S 0.00000 0.17722 0.94491 0.00000 -1.20826 102 3PX -0.00918 0.00000 0.00000 -0.00518 0.00000 103 3PY 0.00000 -0.00231 0.05552 0.00000 -0.06292 104 3PZ 0.00000 -0.02135 -0.04824 0.00000 0.12587 46 47 48 49 50 (A1)--V (B2)--V (B2)--V (A1)--V (B2)--V Eigenvalues -- 0.91639 0.92924 0.95512 0.96460 1.02732 1 1 C 1S 0.00253 0.00615 -0.02118 -0.00490 -0.00412 2 2S -0.36487 -0.10207 -0.09568 -0.49706 -0.23588 3 3S 0.76647 0.88127 -1.08945 1.73169 2.56580 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 5 4PY 0.01323 -0.17468 -0.40594 -0.21235 0.00551 6 4PZ 0.14623 0.31922 -0.42647 -0.26600 -0.08242 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 5PY -0.28170 -0.28709 1.46379 0.72345 -1.23228 9 5PZ -0.70042 -0.82063 2.31774 0.60139 -0.27087 10 6D 0 0.10460 0.09537 0.01587 0.04600 0.00378 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 6D-1 -0.01200 -0.07044 -0.00397 0.07877 0.04974 13 6D+2 0.03289 0.00964 0.12106 0.01028 -0.02908 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 C 1S 0.00253 -0.00615 0.02118 -0.00490 0.00412 16 2S -0.36487 0.10207 0.09568 -0.49706 0.23588 17 3S 0.76647 -0.88127 1.08945 1.73169 -2.56580 18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 4PY -0.01323 -0.17468 -0.40594 0.21235 0.00551 20 4PZ 0.14623 -0.31922 0.42647 -0.26600 0.08242 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 5PY 0.28170 -0.28709 1.46379 -0.72345 -1.23228 23 5PZ -0.70042 0.82063 -2.31774 0.60139 0.27087 24 6D 0 0.10460 -0.09537 -0.01587 0.04600 -0.00378 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 6D-1 0.01200 -0.07044 -0.00397 -0.07877 0.04974 27 6D+2 0.03289 -0.00964 -0.12106 0.01028 0.02908 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 3 C 1S -0.02054 0.00427 0.02612 -0.00600 -0.00520 30 2S -0.19653 -0.22776 -0.25243 -0.46337 -0.60866 31 3S -1.01460 0.10451 1.26386 1.32347 0.33970 32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 4PY -0.07438 -0.31685 0.35434 -0.41144 -0.11769 34 4PZ 0.19407 0.36720 0.18315 0.01932 0.22358 35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 5PY 1.18696 1.17389 -1.35781 0.85295 2.01748 37 5PZ 0.10474 -0.27259 -0.07217 -0.64572 -0.48877 38 6D 0 -0.15561 -0.10300 0.06223 -0.08508 0.04833 39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 40 6D-1 -0.09289 0.18652 0.03587 0.02318 -0.07559 41 6D+2 0.10435 -0.08655 -0.05044 -0.11130 0.17785 42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 43 4 C 1S -0.02054 -0.00427 -0.02612 -0.00600 0.00520 44 2S -0.19653 0.22776 0.25243 -0.46337 0.60866 45 3S -1.01460 -0.10451 -1.26386 1.32347 -0.33970 46 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 4PY 0.07438 -0.31685 0.35434 0.41144 -0.11769 48 4PZ 0.19407 -0.36720 -0.18315 0.01932 -0.22358 49 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 5PY -1.18696 1.17389 -1.35781 -0.85295 2.01748 51 5PZ 0.10474 0.27259 0.07217 -0.64572 0.48877 52 6D 0 -0.15561 0.10300 -0.06223 -0.08508 -0.04833 53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 54 6D-1 0.09289 0.18652 0.03587 -0.02318 -0.07559 55 6D+2 0.10435 0.08655 0.05044 -0.11130 -0.17785 56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 57 5 N 1S -0.03087 0.02201 -0.01789 0.00574 -0.04694 58 2S 0.12776 -0.04016 0.17236 -0.04838 0.02305 59 3S 0.89476 -0.53598 -0.84768 -0.31021 1.58196 60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 61 4PY -0.07611 0.12909 -0.02975 -0.02637 0.24730 62 4PZ -0.45705 0.27832 0.27660 0.12508 -0.26862 63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 5PY 0.35391 0.65680 0.24903 -0.24939 -1.34906 65 5PZ 0.93600 -0.21926 -0.19849 -0.13338 1.06373 66 6D 0 -0.00783 -0.00819 -0.04353 0.00992 -0.06381 67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 68 6D-1 0.03607 -0.02828 -0.01753 -0.01920 -0.01963 69 6D+2 -0.04046 0.01525 0.03610 0.00498 -0.03469 70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 71 6 N 1S -0.03087 -0.02201 0.01789 0.00574 0.04694 72 2S 0.12776 0.04016 -0.17236 -0.04838 -0.02305 73 3S 0.89476 0.53598 0.84768 -0.31021 -1.58196 74 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4PY 0.07611 0.12909 -0.02975 0.02637 0.24730 76 4PZ -0.45705 -0.27832 -0.27660 0.12508 0.26862 77 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 78 5PY -0.35391 0.65680 0.24903 0.24939 -1.34906 79 5PZ 0.93600 0.21926 0.19849 -0.13338 -1.06373 80 6D 0 -0.00783 0.00819 0.04353 0.00992 0.06381 81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 82 6D-1 -0.03607 -0.02828 -0.01753 0.01920 -0.01963 83 6D+2 -0.04046 -0.01525 -0.03610 0.00498 0.03469 84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 85 7 H 1S -0.19618 -0.04526 0.01012 -0.05541 -0.32987 86 2S -0.44607 -0.97126 0.51842 -1.07473 -0.95730 87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 88 3PY -0.00098 0.12191 -0.03390 0.16963 0.03715 89 3PZ -0.01627 0.05644 0.03435 0.00819 0.01725 90 8 H 1S -0.19618 0.04526 -0.01012 -0.05541 0.32987 91 2S -0.44607 0.97126 -0.51842 -1.07473 0.95730 92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 93 3PY 0.00098 0.12191 -0.03390 -0.16963 0.03715 94 3PZ -0.01627 -0.05644 -0.03435 0.00819 -0.01725 95 9 H 1S 0.14555 -0.06017 -0.14164 -0.21350 0.06716 96 2S 0.12024 0.39258 -1.42352 -0.89465 0.04352 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY 0.00218 -0.06648 0.03615 0.07051 0.02860 99 3PZ 0.03590 0.00077 0.11657 0.10696 0.06666 100 10 H 1S 0.14555 0.06017 0.14164 -0.21350 -0.06716 101 2S 0.12024 -0.39258 1.42352 -0.89465 -0.04352 102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 3PY -0.00218 -0.06648 0.03615 -0.07051 0.02860 104 3PZ 0.03590 -0.00077 -0.11657 0.10696 -0.06666 51 52 53 54 55 (B1)--V (B2)--V (B1)--V (A1)--V (A2)--V Eigenvalues -- 1.03580 1.07831 1.08743 1.11105 1.17379 1 1 C 1S 0.00000 0.00116 0.00000 0.01850 0.00000 2 2S 0.00000 -0.40017 0.00000 0.78027 0.00000 3 3S 0.00000 0.32481 0.00000 -2.62878 0.00000 4 4PX -0.15390 0.00000 0.09875 0.00000 -0.03982 5 4PY 0.00000 0.35294 0.00000 0.07115 0.00000 6 4PZ 0.00000 -0.21674 0.00000 -0.05018 0.00000 7 5PX 0.17186 0.00000 -0.00335 0.00000 0.30171 8 5PY 0.00000 -2.51522 0.00000 -0.75937 0.00000 9 5PZ 0.00000 2.99169 0.00000 0.79743 0.00000 10 6D 0 0.00000 -0.26059 0.00000 -0.09536 0.00000 11 6D+1 -0.22926 0.00000 0.25266 0.00000 0.05363 12 6D-1 0.00000 0.05958 0.00000 0.11006 0.00000 13 6D+2 0.00000 -0.07634 0.00000 -0.08919 0.00000 14 6D-2 -0.10804 0.00000 0.12563 0.00000 -0.01460 15 2 C 1S 0.00000 -0.00116 0.00000 0.01850 0.00000 16 2S 0.00000 0.40017 0.00000 0.78027 0.00000 17 3S 0.00000 -0.32481 0.00000 -2.62878 0.00000 18 4PX -0.15390 0.00000 0.09875 0.00000 0.03982 19 4PY 0.00000 0.35294 0.00000 -0.07115 0.00000 20 4PZ 0.00000 0.21674 0.00000 -0.05018 0.00000 21 5PX 0.17186 0.00000 -0.00335 0.00000 -0.30171 22 5PY 0.00000 -2.51522 0.00000 0.75937 0.00000 23 5PZ 0.00000 -2.99169 0.00000 0.79743 0.00000 24 6D 0 0.00000 0.26059 0.00000 -0.09536 0.00000 25 6D+1 -0.22926 0.00000 0.25266 0.00000 -0.05363 26 6D-1 0.00000 0.05958 0.00000 -0.11006 0.00000 27 6D+2 0.00000 0.07634 0.00000 -0.08919 0.00000 28 6D-2 0.10804 0.00000 -0.12563 0.00000 -0.01460 29 3 C 1S 0.00000 -0.01424 0.00000 -0.02108 0.00000 30 2S 0.00000 -0.60927 0.00000 -0.82801 0.00000 31 3S 0.00000 4.71745 0.00000 3.39454 0.00000 32 4PX 0.08753 0.00000 0.13061 0.00000 0.08613 33 4PY 0.00000 -0.12902 0.00000 -0.08710 0.00000 34 4PZ 0.00000 -0.29057 0.00000 -0.10928 0.00000 35 5PX -0.35882 0.00000 -0.29534 0.00000 -0.55259 36 5PY 0.00000 -1.14352 0.00000 0.09737 0.00000 37 5PZ 0.00000 1.53981 0.00000 0.67321 0.00000 38 6D 0 0.00000 0.06909 0.00000 0.12438 0.00000 39 6D+1 0.08167 0.00000 0.04915 0.00000 0.00626 40 6D-1 0.00000 0.02295 0.00000 -0.09261 0.00000 41 6D+2 0.00000 -0.04958 0.00000 0.07121 0.00000 42 6D-2 -0.20208 0.00000 0.25107 0.00000 0.08170 43 4 C 1S 0.00000 0.01424 0.00000 -0.02108 0.00000 44 2S 0.00000 0.60927 0.00000 -0.82801 0.00000 45 3S 0.00000 -4.71745 0.00000 3.39454 0.00000 46 4PX 0.08753 0.00000 0.13061 0.00000 -0.08613 47 4PY 0.00000 -0.12902 0.00000 0.08710 0.00000 48 4PZ 0.00000 0.29057 0.00000 -0.10928 0.00000 49 5PX -0.35882 0.00000 -0.29534 0.00000 0.55259 50 5PY 0.00000 -1.14352 0.00000 -0.09737 0.00000 51 5PZ 0.00000 -1.53981 0.00000 0.67321 0.00000 52 6D 0 0.00000 -0.06909 0.00000 0.12438 0.00000 53 6D+1 0.08167 0.00000 0.04915 0.00000 -0.00626 54 6D-1 0.00000 0.02295 0.00000 0.09261 0.00000 55 6D+2 0.00000 0.04958 0.00000 0.07121 0.00000 56 6D-2 0.20208 0.00000 -0.25107 0.00000 0.08170 57 5 N 1S 0.00000 0.03426 0.00000 -0.00155 0.00000 58 2S 0.00000 -0.04475 0.00000 0.01750 0.00000 59 3S 0.00000 -0.81474 0.00000 -0.52761 0.00000 60 4PX -0.52514 0.00000 -0.46195 0.00000 -0.70634 61 4PY 0.00000 0.06388 0.00000 0.18785 0.00000 62 4PZ 0.00000 0.19153 0.00000 -0.12563 0.00000 63 5PX 0.53573 0.00000 0.56660 0.00000 1.29700 64 5PY 0.00000 0.01130 0.00000 -0.50750 0.00000 65 5PZ 0.00000 -1.14646 0.00000 -0.02189 0.00000 66 6D 0 0.00000 -0.01203 0.00000 -0.05540 0.00000 67 6D+1 0.00457 0.00000 -0.05870 0.00000 -0.02651 68 6D-1 0.00000 0.00170 0.00000 0.03072 0.00000 69 6D+2 0.00000 0.00648 0.00000 0.07799 0.00000 70 6D-2 0.01398 0.00000 0.06400 0.00000 0.00406 71 6 N 1S 0.00000 -0.03426 0.00000 -0.00155 0.00000 72 2S 0.00000 0.04475 0.00000 0.01750 0.00000 73 3S 0.00000 0.81474 0.00000 -0.52761 0.00000 74 4PX -0.52514 0.00000 -0.46195 0.00000 0.70634 75 4PY 0.00000 0.06388 0.00000 -0.18785 0.00000 76 4PZ 0.00000 -0.19153 0.00000 -0.12563 0.00000 77 5PX 0.53573 0.00000 0.56660 0.00000 -1.29700 78 5PY 0.00000 0.01130 0.00000 0.50750 0.00000 79 5PZ 0.00000 1.14646 0.00000 -0.02189 0.00000 80 6D 0 0.00000 0.01203 0.00000 -0.05540 0.00000 81 6D+1 0.00457 0.00000 -0.05870 0.00000 0.02651 82 6D-1 0.00000 0.00170 0.00000 -0.03072 0.00000 83 6D+2 0.00000 -0.00648 0.00000 0.07799 0.00000 84 6D-2 -0.01398 0.00000 -0.06400 0.00000 0.00406 85 7 H 1S 0.00000 0.10900 0.00000 -0.20681 0.00000 86 2S 0.00000 -0.00633 0.00000 -0.49758 0.00000 87 3PX -0.10960 0.00000 0.07706 0.00000 -0.04111 88 3PY 0.00000 0.13095 0.00000 0.08832 0.00000 89 3PZ 0.00000 -0.00804 0.00000 0.01472 0.00000 90 8 H 1S 0.00000 -0.10900 0.00000 -0.20681 0.00000 91 2S 0.00000 0.00633 0.00000 -0.49758 0.00000 92 3PX -0.10960 0.00000 0.07706 0.00000 0.04111 93 3PY 0.00000 0.13095 0.00000 -0.08832 0.00000 94 3PZ 0.00000 0.00804 0.00000 0.01472 0.00000 95 9 H 1S 0.00000 -0.24690 0.00000 0.03534 0.00000 96 2S 0.00000 -0.42836 0.00000 0.24284 0.00000 97 3PX -0.09734 0.00000 0.13656 0.00000 0.07467 98 3PY 0.00000 0.02911 0.00000 -0.04498 0.00000 99 3PZ 0.00000 -0.00320 0.00000 -0.06966 0.00000 100 10 H 1S 0.00000 0.24690 0.00000 0.03534 0.00000 101 2S 0.00000 0.42836 0.00000 0.24284 0.00000 102 3PX -0.09734 0.00000 0.13656 0.00000 -0.07467 103 3PY 0.00000 0.02911 0.00000 0.04498 0.00000 104 3PZ 0.00000 0.00320 0.00000 -0.06966 0.00000 56 57 58 59 60 (B1)--V (A1)--V (B2)--V (A2)--V (B2)--V Eigenvalues -- 1.17690 1.20570 1.21280 1.24574 1.27792 1 1 C 1S 0.00000 -0.01173 -0.01773 0.00000 -0.01020 2 2S 0.00000 -0.07584 -0.26145 0.00000 -0.78456 3 3S 0.00000 1.91090 2.98349 0.00000 1.95076 4 4PX 0.05869 0.00000 0.00000 0.14108 0.00000 5 4PY 0.00000 -0.17699 0.03156 0.00000 0.02288 6 4PZ 0.00000 -0.13973 -0.16890 0.00000 0.11048 7 5PX -0.02831 0.00000 0.00000 -0.17653 0.00000 8 5PY 0.00000 1.66798 -2.13489 0.00000 1.49598 9 5PZ 0.00000 0.68755 1.16367 0.00000 0.79015 10 6D 0 0.00000 -0.00965 0.01523 0.00000 -0.07077 11 6D+1 -0.15591 0.00000 0.00000 0.24978 0.00000 12 6D-1 0.00000 -0.07293 -0.05854 0.00000 -0.15423 13 6D+2 0.00000 -0.05454 -0.08359 0.00000 -0.01342 14 6D-2 0.40182 0.00000 0.00000 0.06929 0.00000 15 2 C 1S 0.00000 -0.01173 0.01773 0.00000 0.01020 16 2S 0.00000 -0.07584 0.26145 0.00000 0.78456 17 3S 0.00000 1.91090 -2.98349 0.00000 -1.95076 18 4PX 0.05869 0.00000 0.00000 -0.14108 0.00000 19 4PY 0.00000 0.17699 0.03156 0.00000 0.02288 20 4PZ 0.00000 -0.13973 0.16890 0.00000 -0.11048 21 5PX -0.02831 0.00000 0.00000 0.17653 0.00000 22 5PY 0.00000 -1.66798 -2.13489 0.00000 1.49598 23 5PZ 0.00000 0.68755 -1.16367 0.00000 -0.79015 24 6D 0 0.00000 -0.00965 -0.01523 0.00000 0.07077 25 6D+1 -0.15591 0.00000 0.00000 -0.24978 0.00000 26 6D-1 0.00000 0.07293 -0.05854 0.00000 -0.15423 27 6D+2 0.00000 -0.05454 0.08359 0.00000 0.01342 28 6D-2 -0.40182 0.00000 0.00000 0.06929 0.00000 29 3 C 1S 0.00000 0.01492 -0.00707 0.00000 0.00756 30 2S 0.00000 0.34043 0.28897 0.00000 0.54819 31 3S 0.00000 -1.24745 -0.24549 0.00000 -1.70753 32 4PX -0.09531 0.00000 0.00000 0.14102 0.00000 33 4PY 0.00000 0.06882 -0.28711 0.00000 -0.05638 34 4PZ 0.00000 0.00675 -0.09462 0.00000 0.22147 35 5PX 0.00143 0.00000 0.00000 -0.15254 0.00000 36 5PY 0.00000 -1.04724 2.24681 0.00000 -0.83150 37 5PZ 0.00000 -1.18594 1.18188 0.00000 -1.27263 38 6D 0 0.00000 -0.00656 -0.05017 0.00000 -0.06815 39 6D+1 0.33344 0.00000 0.00000 -0.14441 0.00000 40 6D-1 0.00000 -0.07968 -0.04413 0.00000 0.04354 41 6D+2 0.00000 -0.04067 -0.00588 0.00000 -0.04412 42 6D-2 -0.01172 0.00000 0.00000 0.36557 0.00000 43 4 C 1S 0.00000 0.01492 0.00707 0.00000 -0.00756 44 2S 0.00000 0.34043 -0.28897 0.00000 -0.54819 45 3S 0.00000 -1.24745 0.24549 0.00000 1.70753 46 4PX -0.09531 0.00000 0.00000 -0.14102 0.00000 47 4PY 0.00000 -0.06882 -0.28711 0.00000 -0.05638 48 4PZ 0.00000 0.00675 0.09462 0.00000 -0.22147 49 5PX 0.00143 0.00000 0.00000 0.15254 0.00000 50 5PY 0.00000 1.04724 2.24681 0.00000 -0.83150 51 5PZ 0.00000 -1.18594 -1.18188 0.00000 1.27263 52 6D 0 0.00000 -0.00656 0.05017 0.00000 0.06815 53 6D+1 0.33344 0.00000 0.00000 0.14441 0.00000 54 6D-1 0.00000 0.07968 -0.04413 0.00000 0.04354 55 6D+2 0.00000 -0.04067 0.00588 0.00000 0.04412 56 6D-2 0.01172 0.00000 0.00000 0.36557 0.00000 57 5 N 1S 0.00000 0.00051 -0.00651 0.00000 0.00434 58 2S 0.00000 -0.09353 0.09011 0.00000 0.06145 59 3S 0.00000 -0.62151 0.32674 0.00000 -0.38996 60 4PX 0.07516 0.00000 0.00000 0.11006 0.00000 61 4PY 0.00000 0.23291 -0.45433 0.00000 0.14980 62 4PZ 0.00000 -0.33799 -0.05269 0.00000 -0.23055 63 5PX 0.02733 0.00000 0.00000 -0.11592 0.00000 64 5PY 0.00000 -0.45354 1.20873 0.00000 -0.19489 65 5PZ 0.00000 0.29189 0.53569 0.00000 0.36654 66 6D 0 0.00000 -0.01238 0.09966 0.00000 0.00750 67 6D+1 -0.04637 0.00000 0.00000 -0.01596 0.00000 68 6D-1 0.00000 0.06910 0.02145 0.00000 -0.00448 69 6D+2 0.00000 0.08550 0.03298 0.00000 -0.01676 70 6D-2 -0.08826 0.00000 0.00000 0.03461 0.00000 71 6 N 1S 0.00000 0.00051 0.00651 0.00000 -0.00434 72 2S 0.00000 -0.09353 -0.09011 0.00000 -0.06145 73 3S 0.00000 -0.62151 -0.32674 0.00000 0.38996 74 4PX 0.07516 0.00000 0.00000 -0.11006 0.00000 75 4PY 0.00000 -0.23291 -0.45433 0.00000 0.14980 76 4PZ 0.00000 -0.33799 0.05269 0.00000 0.23055 77 5PX 0.02733 0.00000 0.00000 0.11592 0.00000 78 5PY 0.00000 0.45354 1.20873 0.00000 -0.19489 79 5PZ 0.00000 0.29189 -0.53569 0.00000 -0.36654 80 6D 0 0.00000 -0.01238 -0.09966 0.00000 -0.00750 81 6D+1 -0.04637 0.00000 0.00000 0.01596 0.00000 82 6D-1 0.00000 -0.06910 0.02145 0.00000 -0.00448 83 6D+2 0.00000 0.08550 -0.03298 0.00000 0.01676 84 6D-2 0.08826 0.00000 0.00000 0.03461 0.00000 85 7 H 1S 0.00000 0.38763 -0.65179 0.00000 0.42825 86 2S 0.00000 0.51060 -0.69893 0.00000 0.46584 87 3PX -0.06832 0.00000 0.00000 0.24725 0.00000 88 3PY 0.00000 -0.00970 -0.03646 0.00000 0.01095 89 3PZ 0.00000 -0.03563 -0.07175 0.00000 -0.04845 90 8 H 1S 0.00000 0.38763 0.65179 0.00000 -0.42825 91 2S 0.00000 0.51060 0.69893 0.00000 -0.46584 92 3PX -0.06832 0.00000 0.00000 -0.24725 0.00000 93 3PY 0.00000 0.00970 -0.03646 0.00000 0.01095 94 3PZ 0.00000 -0.03563 0.07175 0.00000 0.04845 95 9 H 1S 0.00000 -0.61003 -0.30322 0.00000 -0.66487 96 2S 0.00000 -0.68409 -0.27320 0.00000 -0.77737 97 3PX 0.06560 0.00000 0.00000 0.18168 0.00000 98 3PY 0.00000 0.05542 -0.03142 0.00000 -0.01371 99 3PZ 0.00000 -0.02382 0.05318 0.00000 -0.02771 100 10 H 1S 0.00000 -0.61003 0.30322 0.00000 0.66487 101 2S 0.00000 -0.68409 0.27320 0.00000 0.77737 102 3PX 0.06560 0.00000 0.00000 -0.18168 0.00000 103 3PY 0.00000 -0.05542 -0.03142 0.00000 -0.01371 104 3PZ 0.00000 -0.02382 -0.05318 0.00000 0.02771 61 62 63 64 65 (A1)--V (B1)--V (B2)--V (A2)--V (B2)--V Eigenvalues -- 1.28467 1.34715 1.40788 1.42471 1.49223 1 1 C 1S -0.00399 0.00000 -0.05091 0.00000 -0.07047 2 2S -0.31852 0.00000 -0.88392 0.00000 -0.68136 3 3S 1.68346 0.00000 5.45412 0.00000 7.50023 4 4PX 0.00000 -0.11256 0.00000 -0.12237 0.00000 5 4PY -0.01079 0.00000 0.06004 0.00000 -0.20518 6 4PZ 0.00976 0.00000 0.13965 0.00000 0.05774 7 5PX 0.00000 0.21799 0.00000 0.27706 0.00000 8 5PY -0.09084 0.00000 -3.18002 0.00000 -1.41590 9 5PZ -1.23927 0.00000 -3.11907 0.00000 -4.40477 10 6D 0 -0.03817 0.00000 -0.04714 0.00000 0.05360 11 6D+1 0.00000 -0.17822 0.00000 -0.20298 0.00000 12 6D-1 -0.07499 0.00000 0.13219 0.00000 0.11002 13 6D+2 0.17884 0.00000 -0.08123 0.00000 -0.06331 14 6D-2 0.00000 -0.16627 0.00000 0.14661 0.00000 15 2 C 1S -0.00399 0.00000 0.05091 0.00000 0.07047 16 2S -0.31852 0.00000 0.88392 0.00000 0.68136 17 3S 1.68346 0.00000 -5.45412 0.00000 -7.50023 18 4PX 0.00000 -0.11256 0.00000 0.12237 0.00000 19 4PY 0.01079 0.00000 0.06004 0.00000 -0.20518 20 4PZ 0.00976 0.00000 -0.13965 0.00000 -0.05774 21 5PX 0.00000 0.21799 0.00000 -0.27706 0.00000 22 5PY 0.09084 0.00000 -3.18002 0.00000 -1.41590 23 5PZ -1.23927 0.00000 3.11907 0.00000 4.40477 24 6D 0 -0.03817 0.00000 0.04714 0.00000 -0.05360 25 6D+1 0.00000 -0.17822 0.00000 0.20298 0.00000 26 6D-1 0.07499 0.00000 0.13219 0.00000 0.11002 27 6D+2 0.17884 0.00000 0.08123 0.00000 0.06331 28 6D-2 0.00000 0.16627 0.00000 0.14661 0.00000 29 3 C 1S 0.03356 0.00000 0.00546 0.00000 0.04528 30 2S 0.33782 0.00000 -0.16753 0.00000 0.65112 31 3S -1.13157 0.00000 -3.75130 0.00000 -3.57823 32 4PX 0.00000 0.04260 0.00000 0.00073 0.00000 33 4PY -0.08510 0.00000 0.15152 0.00000 -0.09410 34 4PZ 0.14920 0.00000 0.02555 0.00000 -0.22220 35 5PX 0.00000 -0.29474 0.00000 -0.44449 0.00000 36 5PY 1.15893 0.00000 0.83184 0.00000 2.81012 37 5PZ -1.55112 0.00000 1.42880 0.00000 -2.63686 38 6D 0 0.15649 0.00000 -0.23202 0.00000 0.12214 39 6D+1 0.00000 0.21646 0.00000 0.45020 0.00000 40 6D-1 0.16664 0.00000 0.03144 0.00000 0.28937 41 6D+2 0.24438 0.00000 0.08602 0.00000 0.05502 42 6D-2 0.00000 0.35047 0.00000 0.32906 0.00000 43 4 C 1S 0.03356 0.00000 -0.00546 0.00000 -0.04528 44 2S 0.33782 0.00000 0.16753 0.00000 -0.65112 45 3S -1.13157 0.00000 3.75130 0.00000 3.57823 46 4PX 0.00000 0.04260 0.00000 -0.00073 0.00000 47 4PY 0.08510 0.00000 0.15152 0.00000 -0.09410 48 4PZ 0.14920 0.00000 -0.02555 0.00000 0.22220 49 5PX 0.00000 -0.29474 0.00000 0.44449 0.00000 50 5PY -1.15893 0.00000 0.83184 0.00000 2.81012 51 5PZ -1.55112 0.00000 -1.42880 0.00000 2.63686 52 6D 0 0.15649 0.00000 0.23202 0.00000 -0.12214 53 6D+1 0.00000 0.21646 0.00000 -0.45020 0.00000 54 6D-1 -0.16664 0.00000 0.03144 0.00000 0.28937 55 6D+2 0.24438 0.00000 -0.08602 0.00000 -0.05502 56 6D-2 0.00000 -0.35047 0.00000 0.32906 0.00000 57 5 N 1S -0.01401 0.00000 -0.00205 0.00000 -0.00416 58 2S 0.37953 0.00000 0.27421 0.00000 0.27943 59 3S -1.08609 0.00000 -0.90617 0.00000 0.93537 60 4PX 0.00000 0.05626 0.00000 0.03806 0.00000 61 4PY 0.39303 0.00000 -0.27743 0.00000 0.29800 62 4PZ 0.05984 0.00000 -0.07206 0.00000 0.10416 63 5PX 0.00000 0.13847 0.00000 0.54149 0.00000 64 5PY -1.07986 0.00000 3.18207 0.00000 -2.44814 65 5PZ -0.06363 0.00000 1.23025 0.00000 -0.77442 66 6D 0 -0.02079 0.00000 0.06694 0.00000 0.05861 67 6D+1 0.00000 -0.15036 0.00000 -0.13700 0.00000 68 6D-1 0.07971 0.00000 -0.01853 0.00000 0.00881 69 6D+2 0.08448 0.00000 0.06716 0.00000 -0.10812 70 6D-2 0.00000 -0.07057 0.00000 -0.00653 0.00000 71 6 N 1S -0.01401 0.00000 0.00205 0.00000 0.00416 72 2S 0.37953 0.00000 -0.27421 0.00000 -0.27943 73 3S -1.08609 0.00000 0.90617 0.00000 -0.93537 74 4PX 0.00000 0.05626 0.00000 -0.03806 0.00000 75 4PY -0.39303 0.00000 -0.27743 0.00000 0.29800 76 4PZ 0.05984 0.00000 0.07206 0.00000 -0.10416 77 5PX 0.00000 0.13847 0.00000 -0.54149 0.00000 78 5PY 1.07986 0.00000 3.18207 0.00000 -2.44814 79 5PZ -0.06363 0.00000 -1.23025 0.00000 0.77442 80 6D 0 -0.02079 0.00000 -0.06694 0.00000 -0.05861 81 6D+1 0.00000 -0.15036 0.00000 0.13700 0.00000 82 6D-1 -0.07971 0.00000 -0.01853 0.00000 0.00881 83 6D+2 0.08448 0.00000 -0.06716 0.00000 0.10812 84 6D-2 0.00000 0.07057 0.00000 -0.00653 0.00000 85 7 H 1S 0.00069 0.00000 0.20633 0.00000 -0.33533 86 2S -0.35771 0.00000 0.12742 0.00000 -0.79528 87 3PX 0.00000 0.24535 0.00000 0.13217 0.00000 88 3PY -0.03594 0.00000 -0.02457 0.00000 -0.09370 89 3PZ 0.02313 0.00000 -0.05835 0.00000 -0.04752 90 8 H 1S 0.00069 0.00000 -0.20633 0.00000 0.33533 91 2S -0.35771 0.00000 -0.12742 0.00000 0.79528 92 3PX 0.00000 0.24535 0.00000 -0.13217 0.00000 93 3PY 0.03594 0.00000 -0.02457 0.00000 -0.09370 94 3PZ 0.02313 0.00000 0.05835 0.00000 0.04752 95 9 H 1S 0.38809 0.00000 0.52604 0.00000 0.33449 96 2S 0.31190 0.00000 1.03167 0.00000 1.02083 97 3PX 0.00000 -0.22976 0.00000 -0.17595 0.00000 98 3PY 0.04241 0.00000 0.10809 0.00000 0.13710 99 3PZ 0.09226 0.00000 0.09717 0.00000 0.14359 100 10 H 1S 0.38809 0.00000 -0.52604 0.00000 -0.33449 101 2S 0.31190 0.00000 -1.03167 0.00000 -1.02083 102 3PX 0.00000 -0.22976 0.00000 0.17595 0.00000 103 3PY -0.04241 0.00000 0.10809 0.00000 0.13710 104 3PZ 0.09226 0.00000 -0.09717 0.00000 -0.14359 66 67 68 69 70 (A1)--V (A1)--V (B1)--V (A2)--V (A1)--V Eigenvalues -- 1.55497 1.65050 1.70018 1.73165 1.73568 1 1 C 1S -0.04115 -0.00490 0.00000 0.00000 -0.00533 2 2S -0.47679 0.15089 0.00000 0.00000 -0.10159 3 3S 1.80223 0.47723 0.00000 0.00000 -0.07658 4 4PX 0.00000 0.00000 0.11037 0.18174 0.00000 5 4PY 0.17076 0.02255 0.00000 0.00000 -0.19567 6 4PZ 0.08111 -0.06320 0.00000 0.00000 0.13350 7 5PX 0.00000 0.00000 0.19457 0.94551 0.00000 8 5PY -0.29893 -0.32634 0.00000 0.00000 0.44067 9 5PZ -1.04090 -0.78328 0.00000 0.00000 -0.16302 10 6D 0 0.29499 0.12431 0.00000 0.00000 0.28935 11 6D+1 0.00000 0.00000 -0.33402 -0.19221 0.00000 12 6D-1 0.17378 0.02985 0.00000 0.00000 -0.21253 13 6D+2 -0.17594 0.24486 0.00000 0.00000 0.03846 14 6D-2 0.00000 0.00000 0.23081 -0.36783 0.00000 15 2 C 1S -0.04115 -0.00490 0.00000 0.00000 -0.00533 16 2S -0.47679 0.15089 0.00000 0.00000 -0.10159 17 3S 1.80223 0.47723 0.00000 0.00000 -0.07658 18 4PX 0.00000 0.00000 0.11037 -0.18174 0.00000 19 4PY -0.17076 -0.02255 0.00000 0.00000 0.19567 20 4PZ 0.08111 -0.06320 0.00000 0.00000 0.13350 21 5PX 0.00000 0.00000 0.19457 -0.94551 0.00000 22 5PY 0.29893 0.32634 0.00000 0.00000 -0.44067 23 5PZ -1.04090 -0.78328 0.00000 0.00000 -0.16302 24 6D 0 0.29499 0.12431 0.00000 0.00000 0.28935 25 6D+1 0.00000 0.00000 -0.33402 0.19221 0.00000 26 6D-1 -0.17378 -0.02985 0.00000 0.00000 0.21253 27 6D+2 -0.17594 0.24486 0.00000 0.00000 0.03846 28 6D-2 0.00000 0.00000 -0.23081 -0.36783 0.00000 29 3 C 1S -0.00432 0.02851 0.00000 0.00000 -0.00032 30 2S 0.03459 0.27729 0.00000 0.00000 -0.38939 31 3S -0.78882 -2.47665 0.00000 0.00000 0.14731 32 4PX 0.00000 0.00000 -0.11212 -0.02490 0.00000 33 4PY 0.02305 -0.00112 0.00000 0.00000 0.15013 34 4PZ 0.00318 0.06281 0.00000 0.00000 -0.12793 35 5PX 0.00000 0.00000 -0.20959 -0.52122 0.00000 36 5PY 1.97236 1.57250 0.00000 0.00000 -0.29023 37 5PZ -0.97649 0.69438 0.00000 0.00000 0.57942 38 6D 0 0.04177 -0.20597 0.00000 0.00000 0.10505 39 6D+1 0.00000 0.00000 -0.29420 -0.36408 0.00000 40 6D-1 0.10488 -0.22707 0.00000 0.00000 -0.29967 41 6D+2 -0.35937 0.18505 0.00000 0.00000 0.00581 42 6D-2 0.00000 0.00000 0.20788 0.10916 0.00000 43 4 C 1S -0.00432 0.02851 0.00000 0.00000 -0.00032 44 2S 0.03459 0.27729 0.00000 0.00000 -0.38939 45 3S -0.78882 -2.47665 0.00000 0.00000 0.14731 46 4PX 0.00000 0.00000 -0.11212 0.02490 0.00000 47 4PY -0.02305 0.00112 0.00000 0.00000 -0.15013 48 4PZ 0.00318 0.06281 0.00000 0.00000 -0.12793 49 5PX 0.00000 0.00000 -0.20959 0.52122 0.00000 50 5PY -1.97236 -1.57250 0.00000 0.00000 0.29023 51 5PZ -0.97649 0.69438 0.00000 0.00000 0.57942 52 6D 0 0.04177 -0.20597 0.00000 0.00000 0.10505 53 6D+1 0.00000 0.00000 -0.29420 0.36408 0.00000 54 6D-1 -0.10488 0.22707 0.00000 0.00000 0.29967 55 6D+2 -0.35937 0.18505 0.00000 0.00000 0.00581 56 6D-2 0.00000 0.00000 -0.20788 0.10916 0.00000 57 5 N 1S -0.01094 -0.03466 0.00000 0.00000 -0.00750 58 2S -0.22153 -0.97604 0.00000 0.00000 0.11636 59 3S 0.13022 2.77974 0.00000 0.00000 0.10047 60 4PX 0.00000 0.00000 0.04819 -0.10331 0.00000 61 4PY 0.24937 0.05987 0.00000 0.00000 0.12815 62 4PZ -0.06272 0.09806 0.00000 0.00000 0.21697 63 5PX 0.00000 0.00000 0.09235 0.16252 0.00000 64 5PY -0.74834 0.24125 0.00000 0.00000 -0.03141 65 5PZ 0.25231 0.87977 0.00000 0.00000 -0.14473 66 6D 0 0.07607 -0.08060 0.00000 0.00000 -0.02733 67 6D+1 0.00000 0.00000 -0.13962 0.02208 0.00000 68 6D-1 -0.01644 0.04147 0.00000 0.00000 -0.01462 69 6D+2 0.00844 0.23696 0.00000 0.00000 -0.05939 70 6D-2 0.00000 0.00000 0.45798 0.04276 0.00000 71 6 N 1S -0.01094 -0.03466 0.00000 0.00000 -0.00750 72 2S -0.22153 -0.97604 0.00000 0.00000 0.11636 73 3S 0.13022 2.77974 0.00000 0.00000 0.10047 74 4PX 0.00000 0.00000 0.04819 0.10331 0.00000 75 4PY -0.24937 -0.05987 0.00000 0.00000 -0.12815 76 4PZ -0.06272 0.09806 0.00000 0.00000 0.21697 77 5PX 0.00000 0.00000 0.09235 -0.16252 0.00000 78 5PY 0.74834 -0.24125 0.00000 0.00000 0.03141 79 5PZ 0.25231 0.87977 0.00000 0.00000 -0.14473 80 6D 0 0.07607 -0.08060 0.00000 0.00000 -0.02733 81 6D+1 0.00000 0.00000 -0.13962 -0.02208 0.00000 82 6D-1 0.01644 -0.04147 0.00000 0.00000 0.01462 83 6D+2 0.00844 0.23696 0.00000 0.00000 -0.05939 84 6D-2 0.00000 0.00000 -0.45798 0.04276 0.00000 85 7 H 1S -0.78386 -0.09018 0.00000 0.00000 0.08153 86 2S -0.64963 -0.32898 0.00000 0.00000 0.04469 87 3PX 0.00000 0.00000 -0.07556 0.24850 0.00000 88 3PY -0.13295 -0.06271 0.00000 0.00000 -0.02260 89 3PZ -0.00172 0.12868 0.00000 0.00000 -0.36327 90 8 H 1S -0.78386 -0.09018 0.00000 0.00000 0.08153 91 2S -0.64963 -0.32898 0.00000 0.00000 0.04469 92 3PX 0.00000 0.00000 -0.07556 -0.24850 0.00000 93 3PY 0.13295 0.06271 0.00000 0.00000 0.02260 94 3PZ -0.00172 0.12868 0.00000 0.00000 -0.36327 95 9 H 1S -0.23972 0.09800 0.00000 0.00000 -0.00091 96 2S 0.34418 0.28509 0.00000 0.00000 -0.05577 97 3PX 0.00000 0.00000 -0.09920 -0.47515 0.00000 98 3PY -0.02269 -0.08444 0.00000 0.00000 -0.22018 99 3PZ -0.02982 0.06170 0.00000 0.00000 0.16079 100 10 H 1S -0.23972 0.09800 0.00000 0.00000 -0.00091 101 2S 0.34418 0.28509 0.00000 0.00000 -0.05577 102 3PX 0.00000 0.00000 -0.09920 0.47515 0.00000 103 3PY 0.02269 0.08444 0.00000 0.00000 0.22018 104 3PZ -0.02982 0.06170 0.00000 0.00000 0.16079 71 72 73 74 75 (B2)--V (A1)--V (B1)--V (A1)--V (B2)--V Eigenvalues -- 1.82247 1.83826 1.85323 1.87829 1.91199 1 1 C 1S -0.02601 -0.01802 0.00000 -0.02803 -0.00222 2 2S 0.17539 0.05279 0.00000 -0.47097 0.18390 3 3S 2.18497 1.65845 0.00000 -0.25844 1.78510 4 4PX 0.00000 0.00000 0.00555 0.00000 0.00000 5 4PY 0.03169 -0.06665 0.00000 0.24837 -0.16340 6 4PZ -0.21910 -0.03880 0.00000 0.06891 0.01479 7 5PX 0.00000 0.00000 0.11174 0.00000 0.00000 8 5PY -0.53940 1.22347 0.00000 -1.09781 -1.31368 9 5PZ -0.25083 -0.39710 0.00000 -0.67553 0.09250 10 6D 0 -0.08153 0.22139 0.00000 -0.05834 -0.18839 11 6D+1 0.00000 0.00000 -0.42616 0.00000 0.00000 12 6D-1 0.09584 -0.08147 0.00000 -0.35270 -0.06937 13 6D+2 -0.08408 0.03707 0.00000 -0.27043 0.11091 14 6D-2 0.00000 0.00000 0.07680 0.00000 0.00000 15 2 C 1S 0.02601 -0.01802 0.00000 -0.02803 0.00222 16 2S -0.17539 0.05279 0.00000 -0.47097 -0.18390 17 3S -2.18497 1.65845 0.00000 -0.25844 -1.78510 18 4PX 0.00000 0.00000 0.00555 0.00000 0.00000 19 4PY 0.03169 0.06665 0.00000 -0.24837 -0.16340 20 4PZ 0.21910 -0.03880 0.00000 0.06891 -0.01479 21 5PX 0.00000 0.00000 0.11174 0.00000 0.00000 22 5PY -0.53940 -1.22347 0.00000 1.09781 -1.31368 23 5PZ 0.25083 -0.39710 0.00000 -0.67553 -0.09250 24 6D 0 0.08153 0.22139 0.00000 -0.05834 0.18839 25 6D+1 0.00000 0.00000 -0.42616 0.00000 0.00000 26 6D-1 0.09584 0.08147 0.00000 0.35270 -0.06937 27 6D+2 0.08408 0.03707 0.00000 -0.27043 -0.11091 28 6D-2 0.00000 0.00000 -0.07680 0.00000 0.00000 29 3 C 1S -0.00155 0.00437 0.00000 -0.01639 0.03647 30 2S 0.07828 -0.13603 0.00000 -0.19372 0.67572 31 3S -0.44110 -0.59736 0.00000 -0.50408 -1.60101 32 4PX 0.00000 0.00000 -0.16898 0.00000 0.00000 33 4PY -0.04653 0.04620 0.00000 -0.00285 -0.07760 34 4PZ -0.13340 -0.22434 0.00000 -0.20811 0.18794 35 5PX 0.00000 0.00000 -0.33040 0.00000 0.00000 36 5PY 0.40396 -0.60397 0.00000 0.89384 1.34578 37 5PZ -1.24640 -1.55311 0.00000 0.81609 0.49286 38 6D 0 -0.08631 0.17844 0.00000 0.28387 -0.01515 39 6D+1 0.00000 0.00000 -0.27094 0.00000 0.00000 40 6D-1 0.34335 0.20671 0.00000 -0.02364 -0.06156 41 6D+2 -0.17876 -0.09425 0.00000 -0.06985 0.48767 42 6D-2 0.00000 0.00000 -0.15561 0.00000 0.00000 43 4 C 1S 0.00155 0.00437 0.00000 -0.01639 -0.03647 44 2S -0.07828 -0.13603 0.00000 -0.19372 -0.67572 45 3S 0.44110 -0.59736 0.00000 -0.50408 1.60101 46 4PX 0.00000 0.00000 -0.16898 0.00000 0.00000 47 4PY -0.04653 -0.04620 0.00000 0.00285 -0.07760 48 4PZ 0.13340 -0.22434 0.00000 -0.20811 -0.18794 49 5PX 0.00000 0.00000 -0.33040 0.00000 0.00000 50 5PY 0.40396 0.60397 0.00000 -0.89384 1.34578 51 5PZ 1.24640 -1.55311 0.00000 0.81609 -0.49286 52 6D 0 0.08631 0.17844 0.00000 0.28387 0.01515 53 6D+1 0.00000 0.00000 -0.27094 0.00000 0.00000 54 6D-1 0.34335 -0.20671 0.00000 0.02364 -0.06156 55 6D+2 0.17876 -0.09425 0.00000 -0.06985 -0.48767 56 6D-2 0.00000 0.00000 0.15561 0.00000 0.00000 57 5 N 1S 0.02184 0.02483 0.00000 -0.00601 -0.02360 58 2S -0.03759 0.16253 0.00000 -0.69826 -0.42125 59 3S -0.76797 -1.32484 0.00000 1.44955 2.01408 60 4PX 0.00000 0.00000 -0.11980 0.00000 0.00000 61 4PY -0.02097 -0.12639 0.00000 -0.10520 -0.13501 62 4PZ -0.31731 -0.13211 0.00000 -0.13932 0.11437 63 5PX 0.00000 0.00000 0.10985 0.00000 0.00000 64 5PY -0.07742 -0.12682 0.00000 0.22334 0.01428 65 5PZ 0.20105 -0.24296 0.00000 0.40505 0.48437 66 6D 0 0.01146 -0.12721 0.00000 -0.06196 -0.05377 67 6D+1 0.00000 0.00000 0.16989 0.00000 0.00000 68 6D-1 -0.02153 0.19104 0.00000 0.04416 0.07496 69 6D+2 0.01857 -0.04159 0.00000 0.03563 0.05346 70 6D-2 0.00000 0.00000 -0.09077 0.00000 0.00000 71 6 N 1S -0.02184 0.02483 0.00000 -0.00601 0.02360 72 2S 0.03759 0.16253 0.00000 -0.69826 0.42125 73 3S 0.76797 -1.32484 0.00000 1.44955 -2.01408 74 4PX 0.00000 0.00000 -0.11980 0.00000 0.00000 75 4PY -0.02097 0.12639 0.00000 0.10520 -0.13501 76 4PZ 0.31731 -0.13211 0.00000 -0.13932 -0.11437 77 5PX 0.00000 0.00000 0.10985 0.00000 0.00000 78 5PY -0.07742 0.12682 0.00000 -0.22334 0.01428 79 5PZ -0.20105 -0.24296 0.00000 0.40505 -0.48437 80 6D 0 -0.01146 -0.12721 0.00000 -0.06196 0.05377 81 6D+1 0.00000 0.00000 0.16989 0.00000 0.00000 82 6D-1 -0.02153 -0.19104 0.00000 -0.04416 0.07496 83 6D+2 -0.01857 -0.04159 0.00000 0.03563 -0.05346 84 6D-2 0.00000 0.00000 0.09077 0.00000 0.00000 85 7 H 1S -0.19318 0.23456 0.00000 -0.06213 0.16030 86 2S -0.08116 0.08756 0.00000 -0.30112 -0.39764 87 3PX 0.00000 0.00000 0.57775 0.00000 0.00000 88 3PY -0.03754 0.03967 0.00000 0.05918 0.20899 89 3PZ 0.57634 0.47198 0.00000 0.02111 0.07567 90 8 H 1S 0.19318 0.23456 0.00000 -0.06213 -0.16030 91 2S 0.08116 0.08756 0.00000 -0.30112 0.39764 92 3PX 0.00000 0.00000 0.57775 0.00000 0.00000 93 3PY -0.03754 -0.03967 0.00000 -0.05918 0.20899 94 3PZ -0.57634 0.47198 0.00000 0.02111 -0.07567 95 9 H 1S -0.14170 -0.27459 0.00000 0.49576 0.09059 96 2S 0.12985 -0.07327 0.00000 0.24981 0.04599 97 3PX 0.00000 0.00000 0.33911 0.00000 0.00000 98 3PY 0.14268 -0.31415 0.00000 0.25951 0.39065 99 3PZ -0.04725 0.22080 0.00000 0.08993 -0.09473 100 10 H 1S 0.14170 -0.27459 0.00000 0.49576 -0.09059 101 2S -0.12985 -0.07327 0.00000 0.24981 -0.04599 102 3PX 0.00000 0.00000 0.33911 0.00000 0.00000 103 3PY 0.14268 0.31415 0.00000 -0.25951 0.39065 104 3PZ 0.04725 0.22080 0.00000 0.08993 0.09473 76 77 78 79 80 (A1)--V (B1)--V (A2)--V (B2)--V (B2)--V Eigenvalues -- 1.91792 1.94021 1.97829 1.97830 2.03823 1 1 C 1S 0.01496 0.00000 0.00000 0.00119 0.04032 2 2S 0.54332 0.00000 0.00000 0.07545 0.80604 3 3S -0.10201 0.00000 0.00000 -1.35458 -5.99279 4 4PX 0.00000 -0.21819 -0.09005 0.00000 0.00000 5 4PY 0.06011 0.00000 0.00000 -0.03302 -0.46127 6 4PZ -0.19535 0.00000 0.00000 0.07052 0.13244 7 5PX 0.00000 -0.21071 0.02579 0.00000 0.00000 8 5PY 0.23076 0.00000 0.00000 2.88877 0.00944 9 5PZ 0.00593 0.00000 0.00000 -2.01595 4.59120 10 6D 0 -0.20780 0.00000 0.00000 0.08731 -0.26841 11 6D+1 0.00000 -0.17126 -0.19975 0.00000 0.00000 12 6D-1 -0.21717 0.00000 0.00000 -0.28189 -0.04144 13 6D+2 0.17712 0.00000 0.00000 -0.00250 -0.32672 14 6D-2 0.00000 -0.36001 -0.21760 0.00000 0.00000 15 2 C 1S 0.01496 0.00000 0.00000 -0.00119 -0.04032 16 2S 0.54332 0.00000 0.00000 -0.07545 -0.80604 17 3S -0.10201 0.00000 0.00000 1.35458 5.99279 18 4PX 0.00000 -0.21819 0.09005 0.00000 0.00000 19 4PY -0.06011 0.00000 0.00000 -0.03302 -0.46127 20 4PZ -0.19535 0.00000 0.00000 -0.07052 -0.13244 21 5PX 0.00000 -0.21071 -0.02579 0.00000 0.00000 22 5PY -0.23076 0.00000 0.00000 2.88877 0.00944 23 5PZ 0.00593 0.00000 0.00000 2.01595 -4.59120 24 6D 0 -0.20780 0.00000 0.00000 -0.08731 0.26841 25 6D+1 0.00000 -0.17126 0.19975 0.00000 0.00000 26 6D-1 0.21717 0.00000 0.00000 -0.28189 -0.04144 27 6D+2 0.17712 0.00000 0.00000 0.00250 0.32672 28 6D-2 0.00000 0.36001 -0.21760 0.00000 0.00000 29 3 C 1S -0.00713 0.00000 0.00000 0.00214 -0.07312 30 2S -0.14877 0.00000 0.00000 0.05302 -0.54597 31 3S 0.32702 0.00000 0.00000 -1.62344 6.71749 32 4PX 0.00000 0.04445 -0.13268 0.00000 0.00000 33 4PY -0.03505 0.00000 0.00000 0.04368 -0.05535 34 4PZ -0.21691 0.00000 0.00000 -0.33740 0.00668 35 5PX 0.00000 0.21042 -0.21224 0.00000 0.00000 36 5PY 0.22552 0.00000 0.00000 -0.94863 -3.64553 37 5PZ -0.29226 0.00000 0.00000 -1.69340 1.82294 38 6D 0 -0.11500 0.00000 0.00000 0.33555 0.21750 39 6D+1 0.00000 0.19365 0.13246 0.00000 0.00000 40 6D-1 0.12952 0.00000 0.00000 0.25395 0.11531 41 6D+2 -0.19256 0.00000 0.00000 0.11676 -0.15980 42 6D-2 0.00000 -0.04772 -0.45296 0.00000 0.00000 43 4 C 1S -0.00713 0.00000 0.00000 -0.00214 0.07312 44 2S -0.14877 0.00000 0.00000 -0.05302 0.54597 45 3S 0.32702 0.00000 0.00000 1.62344 -6.71749 46 4PX 0.00000 0.04445 0.13268 0.00000 0.00000 47 4PY 0.03505 0.00000 0.00000 0.04368 -0.05535 48 4PZ -0.21691 0.00000 0.00000 0.33740 -0.00668 49 5PX 0.00000 0.21042 0.21224 0.00000 0.00000 50 5PY -0.22552 0.00000 0.00000 -0.94863 -3.64553 51 5PZ -0.29226 0.00000 0.00000 1.69340 -1.82294 52 6D 0 -0.11500 0.00000 0.00000 -0.33555 -0.21750 53 6D+1 0.00000 0.19365 -0.13246 0.00000 0.00000 54 6D-1 -0.12952 0.00000 0.00000 0.25395 0.11531 55 6D+2 -0.19256 0.00000 0.00000 -0.11676 0.15980 56 6D-2 0.00000 0.04772 -0.45296 0.00000 0.00000 57 5 N 1S 0.00240 0.00000 0.00000 0.02567 0.06325 58 2S -0.06352 0.00000 0.00000 0.12750 0.99706 59 3S -0.21580 0.00000 0.00000 -1.63093 -5.07826 60 4PX 0.00000 0.12011 -0.06912 0.00000 0.00000 61 4PY 0.04524 0.00000 0.00000 -0.18275 -0.11631 62 4PZ -0.23950 0.00000 0.00000 -0.23998 -0.12806 63 5PX 0.00000 -0.09827 0.22825 0.00000 0.00000 64 5PY -0.23617 0.00000 0.00000 0.08232 1.96279 65 5PZ 0.09856 0.00000 0.00000 -0.26918 -1.06817 66 6D 0 0.25602 0.00000 0.00000 -0.04268 0.12073 67 6D+1 0.00000 -0.27518 0.04970 0.00000 0.00000 68 6D-1 -0.25377 0.00000 0.00000 0.08241 -0.05369 69 6D+2 -0.04558 0.00000 0.00000 0.02329 -0.07879 70 6D-2 0.00000 0.13765 -0.09648 0.00000 0.00000 71 6 N 1S 0.00240 0.00000 0.00000 -0.02567 -0.06325 72 2S -0.06352 0.00000 0.00000 -0.12750 -0.99706 73 3S -0.21580 0.00000 0.00000 1.63093 5.07826 74 4PX 0.00000 0.12011 0.06912 0.00000 0.00000 75 4PY -0.04524 0.00000 0.00000 -0.18275 -0.11631 76 4PZ -0.23950 0.00000 0.00000 0.23998 0.12806 77 5PX 0.00000 -0.09827 -0.22825 0.00000 0.00000 78 5PY 0.23617 0.00000 0.00000 0.08232 1.96279 79 5PZ 0.09856 0.00000 0.00000 0.26918 1.06817 80 6D 0 0.25602 0.00000 0.00000 0.04268 -0.12073 81 6D+1 0.00000 -0.27518 -0.04970 0.00000 0.00000 82 6D-1 0.25377 0.00000 0.00000 0.08241 -0.05369 83 6D+2 -0.04558 0.00000 0.00000 -0.02329 0.07879 84 6D-2 0.00000 -0.13765 -0.09648 0.00000 0.00000 85 7 H 1S -0.26471 0.00000 0.00000 0.54145 0.16000 86 2S -0.06805 0.00000 0.00000 0.12535 0.89321 87 3PX 0.00000 -0.08499 0.68831 0.00000 0.00000 88 3PY -0.09696 0.00000 0.00000 0.18969 0.14808 89 3PZ -0.00153 0.00000 0.00000 0.16834 -0.20128 90 8 H 1S -0.26471 0.00000 0.00000 -0.54145 -0.16000 91 2S -0.06805 0.00000 0.00000 -0.12535 -0.89321 92 3PX 0.00000 -0.08499 -0.68831 0.00000 0.00000 93 3PY 0.09696 0.00000 0.00000 0.18969 0.14808 94 3PZ -0.00153 0.00000 0.00000 -0.16834 0.20128 95 9 H 1S 0.21109 0.00000 0.00000 0.27003 -0.23932 96 2S -0.11711 0.00000 0.00000 0.03544 -0.91570 97 3PX 0.00000 0.65384 0.35416 0.00000 0.00000 98 3PY -0.14915 0.00000 0.00000 -0.34661 0.25438 99 3PZ 0.32318 0.00000 0.00000 0.36165 -0.16235 100 10 H 1S 0.21109 0.00000 0.00000 -0.27003 0.23932 101 2S -0.11711 0.00000 0.00000 -0.03544 0.91570 102 3PX 0.00000 0.65384 -0.35416 0.00000 0.00000 103 3PY 0.14915 0.00000 0.00000 -0.34661 0.25438 104 3PZ 0.32318 0.00000 0.00000 -0.36165 0.16235 81 82 83 84 85 (A1)--V (A2)--V (A1)--V (B2)--V (B1)--V Eigenvalues -- 2.12270 2.16690 2.17451 2.18666 2.20313 1 1 C 1S -0.03273 0.00000 0.05500 -0.07507 0.00000 2 2S 0.15816 0.00000 0.35652 -0.43996 0.00000 3 3S 1.47572 0.00000 -2.00101 5.68068 0.00000 4 4PX 0.00000 -0.10833 0.00000 0.00000 0.09713 5 4PY 0.21892 0.00000 -0.30914 -0.61019 0.00000 6 4PZ -0.36232 0.00000 0.32975 0.23285 0.00000 7 5PX 0.00000 -0.01432 0.00000 0.00000 0.03782 8 5PY 0.22192 0.00000 -0.10328 -3.75882 0.00000 9 5PZ -0.68038 0.00000 1.23083 -1.43392 0.00000 10 6D 0 0.57711 0.00000 -0.21785 -0.27669 0.00000 11 6D+1 0.00000 -0.37731 0.00000 0.00000 -0.42184 12 6D-1 -0.42991 0.00000 0.06992 0.14579 0.00000 13 6D+2 -0.07638 0.00000 0.40087 -0.61797 0.00000 14 6D-2 0.00000 0.90968 0.00000 0.00000 0.03146 15 2 C 1S -0.03273 0.00000 0.05500 0.07507 0.00000 16 2S 0.15816 0.00000 0.35652 0.43996 0.00000 17 3S 1.47572 0.00000 -2.00101 -5.68068 0.00000 18 4PX 0.00000 0.10833 0.00000 0.00000 0.09713 19 4PY -0.21892 0.00000 0.30914 -0.61019 0.00000 20 4PZ -0.36232 0.00000 0.32975 -0.23285 0.00000 21 5PX 0.00000 0.01432 0.00000 0.00000 0.03782 22 5PY -0.22192 0.00000 0.10328 -3.75882 0.00000 23 5PZ -0.68038 0.00000 1.23083 1.43392 0.00000 24 6D 0 0.57711 0.00000 -0.21785 0.27669 0.00000 25 6D+1 0.00000 0.37731 0.00000 0.00000 -0.42184 26 6D-1 0.42991 0.00000 -0.06992 0.14579 0.00000 27 6D+2 -0.07638 0.00000 0.40087 0.61797 0.00000 28 6D-2 0.00000 0.90968 0.00000 0.00000 -0.03146 29 3 C 1S 0.03582 0.00000 -0.04565 -0.03538 0.00000 30 2S -0.27553 0.00000 -0.25611 -0.15378 0.00000 31 3S -1.14717 0.00000 2.72179 -1.23319 0.00000 32 4PX 0.00000 -0.20540 0.00000 0.00000 0.03499 33 4PY 0.24304 0.00000 -0.20086 0.02068 0.00000 34 4PZ -0.41117 0.00000 0.24498 -0.00070 0.00000 35 5PX 0.00000 -0.17994 0.00000 0.00000 0.05237 36 5PY 0.50075 0.00000 -0.91081 1.44053 0.00000 37 5PZ -0.93527 0.00000 0.47333 0.90367 0.00000 38 6D 0 -0.45566 0.00000 0.27639 0.32724 0.00000 39 6D+1 0.00000 -0.36790 0.00000 0.00000 -0.47495 40 6D-1 0.06547 0.00000 -0.52719 0.02606 0.00000 41 6D+2 0.21088 0.00000 -0.30691 -0.30409 0.00000 42 6D-2 0.00000 0.05215 0.00000 0.00000 0.54424 43 4 C 1S 0.03582 0.00000 -0.04565 0.03538 0.00000 44 2S -0.27553 0.00000 -0.25611 0.15378 0.00000 45 3S -1.14717 0.00000 2.72179 1.23319 0.00000 46 4PX 0.00000 0.20540 0.00000 0.00000 0.03499 47 4PY -0.24304 0.00000 0.20086 0.02068 0.00000 48 4PZ -0.41117 0.00000 0.24498 0.00070 0.00000 49 5PX 0.00000 0.17994 0.00000 0.00000 0.05237 50 5PY -0.50075 0.00000 0.91081 1.44053 0.00000 51 5PZ -0.93527 0.00000 0.47333 -0.90367 0.00000 52 6D 0 -0.45566 0.00000 0.27639 -0.32724 0.00000 53 6D+1 0.00000 0.36790 0.00000 0.00000 -0.47495 54 6D-1 -0.06547 0.00000 0.52719 0.02606 0.00000 55 6D+2 0.21088 0.00000 -0.30691 0.30409 0.00000 56 6D-2 0.00000 0.05215 0.00000 0.00000 -0.54424 57 5 N 1S -0.00161 0.00000 0.01483 -0.03699 0.00000 58 2S 0.37024 0.00000 0.07871 -1.02799 0.00000 59 3S -0.43622 0.00000 -0.80980 3.18842 0.00000 60 4PX 0.00000 -0.09002 0.00000 0.00000 -0.07203 61 4PY 0.12105 0.00000 0.16089 -0.12076 0.00000 62 4PZ 0.14773 0.00000 0.06869 -0.18606 0.00000 63 5PX 0.00000 0.04041 0.00000 0.00000 -0.07006 64 5PY -0.22455 0.00000 -0.29305 -0.54184 0.00000 65 5PZ -0.06485 0.00000 -0.31865 0.75547 0.00000 66 6D 0 0.07722 0.00000 -0.06762 -0.16906 0.00000 67 6D+1 0.00000 0.22752 0.00000 0.00000 -0.00493 68 6D-1 -0.03857 0.00000 -0.01017 0.00002 0.00000 69 6D+2 -0.00410 0.00000 -0.23541 0.09367 0.00000 70 6D-2 0.00000 0.11432 0.00000 0.00000 -0.33455 71 6 N 1S -0.00161 0.00000 0.01483 0.03699 0.00000 72 2S 0.37024 0.00000 0.07871 1.02799 0.00000 73 3S -0.43622 0.00000 -0.80980 -3.18842 0.00000 74 4PX 0.00000 0.09002 0.00000 0.00000 -0.07203 75 4PY -0.12105 0.00000 -0.16089 -0.12076 0.00000 76 4PZ 0.14773 0.00000 0.06869 0.18606 0.00000 77 5PX 0.00000 -0.04041 0.00000 0.00000 -0.07006 78 5PY 0.22455 0.00000 0.29305 -0.54184 0.00000 79 5PZ -0.06485 0.00000 -0.31865 -0.75547 0.00000 80 6D 0 0.07722 0.00000 -0.06762 0.16906 0.00000 81 6D+1 0.00000 -0.22752 0.00000 0.00000 -0.00493 82 6D-1 0.03857 0.00000 0.01017 0.00002 0.00000 83 6D+2 -0.00410 0.00000 -0.23541 -0.09367 0.00000 84 6D-2 0.00000 0.11432 0.00000 0.00000 0.33455 85 7 H 1S -0.01771 0.00000 -0.16475 -0.23548 0.00000 86 2S -0.13057 0.00000 0.24182 -0.22370 0.00000 87 3PX 0.00000 0.11781 0.00000 0.00000 -0.51709 88 3PY -0.06324 0.00000 -0.11657 -0.01507 0.00000 89 3PZ 0.26232 0.00000 0.32175 -0.16775 0.00000 90 8 H 1S -0.01771 0.00000 -0.16475 0.23548 0.00000 91 2S -0.13057 0.00000 0.24182 0.22370 0.00000 92 3PX 0.00000 -0.11781 0.00000 0.00000 -0.51709 93 3PY 0.06324 0.00000 0.11657 -0.01507 0.00000 94 3PZ 0.26232 0.00000 0.32175 0.16775 0.00000 95 9 H 1S -0.06994 0.00000 0.07299 0.10125 0.00000 96 2S 0.12120 0.00000 -0.33310 0.80972 0.00000 97 3PX 0.00000 -0.07133 0.00000 0.00000 0.21111 98 3PY 0.37839 0.00000 0.31755 0.09595 0.00000 99 3PZ -0.14961 0.00000 -0.12966 0.03713 0.00000 100 10 H 1S -0.06994 0.00000 0.07299 -0.10125 0.00000 101 2S 0.12120 0.00000 -0.33310 -0.80972 0.00000 102 3PX 0.00000 0.07133 0.00000 0.00000 0.21111 103 3PY -0.37839 0.00000 -0.31755 0.09595 0.00000 104 3PZ -0.14961 0.00000 -0.12966 -0.03713 0.00000 86 87 88 89 90 (B2)--V (B2)--V (A2)--V (A1)--V (B1)--V Eigenvalues -- 2.26264 2.31734 2.35971 2.38650 2.44709 1 1 C 1S -0.07428 -0.02143 0.00000 -0.02127 0.00000 2 2S -0.30116 -0.88502 0.00000 -0.30228 0.00000 3 3S 5.10134 0.77568 0.00000 1.49553 0.00000 4 4PX 0.00000 0.00000 -0.08180 0.00000 -0.09877 5 4PY -0.34053 -0.13003 0.00000 -0.09544 0.00000 6 4PZ -0.59272 0.16678 0.00000 -0.08886 0.00000 7 5PX 0.00000 0.00000 0.05167 0.00000 0.00387 8 5PY -1.02990 -0.39832 0.00000 0.29225 0.00000 9 5PZ -2.14404 0.00774 0.00000 -0.65167 0.00000 10 6D 0 0.28099 0.18724 0.00000 0.10816 0.00000 11 6D+1 0.00000 0.00000 0.76981 0.00000 -0.07762 12 6D-1 -0.01769 0.25218 0.00000 0.06180 0.00000 13 6D+2 -0.60787 0.09511 0.00000 -0.00847 0.00000 14 6D-2 0.00000 0.00000 0.29704 0.00000 -0.16523 15 2 C 1S 0.07428 0.02143 0.00000 -0.02127 0.00000 16 2S 0.30116 0.88502 0.00000 -0.30228 0.00000 17 3S -5.10134 -0.77568 0.00000 1.49553 0.00000 18 4PX 0.00000 0.00000 0.08180 0.00000 -0.09877 19 4PY -0.34053 -0.13003 0.00000 0.09544 0.00000 20 4PZ 0.59272 -0.16678 0.00000 -0.08886 0.00000 21 5PX 0.00000 0.00000 -0.05167 0.00000 0.00387 22 5PY -1.02990 -0.39832 0.00000 -0.29225 0.00000 23 5PZ 2.14404 -0.00774 0.00000 -0.65167 0.00000 24 6D 0 -0.28099 -0.18724 0.00000 0.10816 0.00000 25 6D+1 0.00000 0.00000 -0.76981 0.00000 -0.07762 26 6D-1 -0.01769 0.25218 0.00000 -0.06180 0.00000 27 6D+2 0.60787 -0.09511 0.00000 -0.00847 0.00000 28 6D-2 0.00000 0.00000 0.29704 0.00000 0.16523 29 3 C 1S 0.05520 -0.02994 0.00000 0.01502 0.00000 30 2S 0.29382 -0.02340 0.00000 0.58114 0.00000 31 3S -3.57886 1.50705 0.00000 -1.08348 0.00000 32 4PX 0.00000 0.00000 0.06123 0.00000 -0.08904 33 4PY 0.31759 0.03204 0.00000 0.38328 0.00000 34 4PZ -0.27008 0.05864 0.00000 -0.05835 0.00000 35 5PX 0.00000 0.00000 -0.11104 0.00000 -0.14824 36 5PY 1.45224 -0.52784 0.00000 0.95697 0.00000 37 5PZ -0.78040 -0.58313 0.00000 -0.95616 0.00000 38 6D 0 -0.40922 0.49381 0.00000 0.11501 0.00000 39 6D+1 0.00000 0.00000 0.33763 0.00000 0.47588 40 6D-1 0.31412 -0.41929 0.00000 -0.10125 0.00000 41 6D+2 0.33909 -0.09267 0.00000 0.15479 0.00000 42 6D-2 0.00000 0.00000 -0.31281 0.00000 0.42814 43 4 C 1S -0.05520 0.02994 0.00000 0.01502 0.00000 44 2S -0.29382 0.02340 0.00000 0.58114 0.00000 45 3S 3.57886 -1.50705 0.00000 -1.08348 0.00000 46 4PX 0.00000 0.00000 -0.06123 0.00000 -0.08904 47 4PY 0.31759 0.03204 0.00000 -0.38328 0.00000 48 4PZ 0.27008 -0.05864 0.00000 -0.05835 0.00000 49 5PX 0.00000 0.00000 0.11104 0.00000 -0.14824 50 5PY 1.45224 -0.52784 0.00000 -0.95697 0.00000 51 5PZ 0.78040 0.58313 0.00000 -0.95616 0.00000 52 6D 0 0.40922 -0.49381 0.00000 0.11501 0.00000 53 6D+1 0.00000 0.00000 -0.33763 0.00000 0.47588 54 6D-1 0.31412 -0.41929 0.00000 0.10125 0.00000 55 6D+2 -0.33909 0.09267 0.00000 0.15479 0.00000 56 6D-2 0.00000 0.00000 -0.31281 0.00000 -0.42814 57 5 N 1S -0.00333 -0.00011 0.00000 -0.00164 0.00000 58 2S -0.03454 0.37675 0.00000 -0.40651 0.00000 59 3S 0.65685 -0.80550 0.00000 0.18445 0.00000 60 4PX 0.00000 0.00000 -0.04407 0.00000 0.05301 61 4PY 0.08020 -0.15908 0.00000 0.23240 0.00000 62 4PZ 0.03713 0.12384 0.00000 -0.07604 0.00000 63 5PX 0.00000 0.00000 0.29898 0.00000 0.25276 64 5PY 0.22974 -0.82947 0.00000 -0.61322 0.00000 65 5PZ 0.41854 -0.80758 0.00000 0.24564 0.00000 66 6D 0 0.02941 -0.15111 0.00000 0.15326 0.00000 67 6D+1 0.00000 0.00000 0.22490 0.00000 0.64815 68 6D-1 0.00386 0.15672 0.00000 -0.27842 0.00000 69 6D+2 0.06616 -0.15153 0.00000 -0.29524 0.00000 70 6D-2 0.00000 0.00000 -0.19448 0.00000 0.24948 71 6 N 1S 0.00333 0.00011 0.00000 -0.00164 0.00000 72 2S 0.03454 -0.37675 0.00000 -0.40651 0.00000 73 3S -0.65685 0.80550 0.00000 0.18445 0.00000 74 4PX 0.00000 0.00000 0.04407 0.00000 0.05301 75 4PY 0.08020 -0.15908 0.00000 -0.23240 0.00000 76 4PZ -0.03713 -0.12384 0.00000 -0.07604 0.00000 77 5PX 0.00000 0.00000 -0.29898 0.00000 0.25276 78 5PY 0.22974 -0.82947 0.00000 0.61322 0.00000 79 5PZ -0.41854 0.80758 0.00000 0.24564 0.00000 80 6D 0 -0.02941 0.15111 0.00000 0.15326 0.00000 81 6D+1 0.00000 0.00000 -0.22490 0.00000 0.64815 82 6D-1 0.00386 0.15672 0.00000 0.27842 0.00000 83 6D+2 -0.06616 0.15153 0.00000 -0.29524 0.00000 84 6D-2 0.00000 0.00000 -0.19448 0.00000 -0.24948 85 7 H 1S 0.05302 -0.01234 0.00000 -0.25068 0.00000 86 2S -0.37114 -0.01620 0.00000 -0.56074 0.00000 87 3PX 0.00000 0.00000 0.25468 0.00000 -0.18679 88 3PY 0.20489 0.14698 0.00000 0.60700 0.00000 89 3PZ -0.08103 0.39640 0.00000 0.18075 0.00000 90 8 H 1S -0.05302 0.01234 0.00000 -0.25068 0.00000 91 2S 0.37114 0.01620 0.00000 -0.56074 0.00000 92 3PX 0.00000 0.00000 -0.25468 0.00000 -0.18679 93 3PY 0.20489 0.14698 0.00000 -0.60700 0.00000 94 3PZ 0.08103 -0.39640 0.00000 0.18075 0.00000 95 9 H 1S -0.05532 -0.08305 0.00000 -0.05963 0.00000 96 2S 0.69133 0.22156 0.00000 0.18029 0.00000 97 3PX 0.00000 0.00000 -0.57074 0.00000 0.14551 98 3PY -0.28085 0.00682 0.00000 -0.12586 0.00000 99 3PZ -0.30811 -0.38793 0.00000 -0.12120 0.00000 100 10 H 1S 0.05532 0.08305 0.00000 -0.05963 0.00000 101 2S -0.69133 -0.22156 0.00000 0.18029 0.00000 102 3PX 0.00000 0.00000 0.57074 0.00000 0.14551 103 3PY -0.28085 0.00682 0.00000 0.12586 0.00000 104 3PZ 0.30811 0.38793 0.00000 -0.12120 0.00000 91 92 93 94 95 (A1)--V (B2)--V (A2)--V (A1)--V (B2)--V Eigenvalues -- 2.65698 2.69594 2.70103 2.70824 2.77948 1 1 C 1S 0.03045 0.02777 0.00000 -0.01869 -0.10594 2 2S 0.46593 0.01053 0.00000 0.42256 -0.21846 3 3S -1.12069 -1.21329 0.00000 1.08758 6.60359 4 4PX 0.00000 0.00000 0.05304 0.00000 0.00000 5 4PY -0.04118 0.16422 0.00000 0.50299 0.21647 6 4PZ 0.01833 0.02150 0.00000 0.64171 0.44372 7 5PX 0.00000 0.00000 0.12749 0.00000 0.00000 8 5PY -0.27527 0.62493 0.00000 0.37303 -1.31986 9 5PZ 0.47113 0.09930 0.00000 0.26756 -2.00317 10 6D 0 0.13032 -0.02714 0.00000 0.16309 0.58390 11 6D+1 0.00000 0.00000 -0.21464 0.00000 0.00000 12 6D-1 0.02262 0.14602 0.00000 0.46168 -0.29616 13 6D+2 0.22231 0.29408 0.00000 -0.26325 -0.60118 14 6D-2 0.00000 0.00000 -0.35003 0.00000 0.00000 15 2 C 1S 0.03045 -0.02777 0.00000 -0.01869 0.10594 16 2S 0.46593 -0.01053 0.00000 0.42256 0.21846 17 3S -1.12069 1.21329 0.00000 1.08758 -6.60359 18 4PX 0.00000 0.00000 -0.05304 0.00000 0.00000 19 4PY 0.04118 0.16422 0.00000 -0.50299 0.21647 20 4PZ 0.01833 -0.02150 0.00000 0.64171 -0.44372 21 5PX 0.00000 0.00000 -0.12749 0.00000 0.00000 22 5PY 0.27527 0.62493 0.00000 -0.37303 -1.31986 23 5PZ 0.47113 -0.09930 0.00000 0.26756 2.00317 24 6D 0 0.13032 0.02714 0.00000 0.16309 -0.58390 25 6D+1 0.00000 0.00000 0.21464 0.00000 0.00000 26 6D-1 -0.02262 0.14602 0.00000 -0.46168 -0.29616 27 6D+2 0.22231 -0.29408 0.00000 -0.26325 0.60118 28 6D-2 0.00000 0.00000 -0.35003 0.00000 0.00000 29 3 C 1S -0.00824 -0.02307 0.00000 0.01715 0.02890 30 2S -0.42183 0.24529 0.00000 0.38368 0.04539 31 3S 0.24089 0.43690 0.00000 -0.20650 -2.92558 32 4PX 0.00000 0.00000 -0.08300 0.00000 0.00000 33 4PY 0.60178 0.74319 0.00000 0.15872 0.36250 34 4PZ 0.45115 0.21448 0.00000 0.02716 -0.42841 35 5PX 0.00000 0.00000 -0.21255 0.00000 0.00000 36 5PY 0.09636 0.59484 0.00000 0.14810 1.76352 37 5PZ 1.16078 -0.10750 0.00000 -0.26136 -1.00135 38 6D 0 -0.24637 -0.04366 0.00000 -0.32216 -0.42471 39 6D+1 0.00000 0.00000 0.27248 0.00000 0.00000 40 6D-1 -0.05823 -0.12124 0.00000 -0.08993 -0.25849 41 6D+2 -0.15852 -0.41243 0.00000 -0.10648 -0.03665 42 6D-2 0.00000 0.00000 0.48015 0.00000 0.00000 43 4 C 1S -0.00824 0.02307 0.00000 0.01715 -0.02890 44 2S -0.42183 -0.24529 0.00000 0.38368 -0.04539 45 3S 0.24089 -0.43690 0.00000 -0.20650 2.92558 46 4PX 0.00000 0.00000 0.08300 0.00000 0.00000 47 4PY -0.60178 0.74319 0.00000 -0.15872 0.36250 48 4PZ 0.45115 -0.21448 0.00000 0.02716 0.42841 49 5PX 0.00000 0.00000 0.21255 0.00000 0.00000 50 5PY -0.09636 0.59484 0.00000 -0.14810 1.76352 51 5PZ 1.16078 0.10750 0.00000 -0.26136 1.00135 52 6D 0 -0.24637 0.04366 0.00000 -0.32216 0.42471 53 6D+1 0.00000 0.00000 -0.27248 0.00000 0.00000 54 6D-1 0.05823 -0.12124 0.00000 0.08993 -0.25849 55 6D+2 -0.15852 0.41243 0.00000 -0.10648 0.03665 56 6D-2 0.00000 0.00000 0.48015 0.00000 0.00000 57 5 N 1S -0.04130 -0.03893 0.00000 0.00368 -0.01444 58 2S -0.38491 -0.49371 0.00000 0.10251 0.07128 59 3S 1.73388 1.88635 0.00000 -0.09990 1.24718 60 4PX 0.00000 0.00000 0.00346 0.00000 0.00000 61 4PY -0.08537 -0.06031 0.00000 0.13907 0.11019 62 4PZ 0.09930 -0.05228 0.00000 0.11607 0.18175 63 5PX 0.00000 0.00000 0.49633 0.00000 0.00000 64 5PY 0.73036 -0.83455 0.00000 -0.12132 -0.65923 65 5PZ 0.65887 0.60762 0.00000 -0.07156 0.24825 66 6D 0 0.46576 0.28099 0.00000 -0.15736 -0.05485 67 6D+1 0.00000 0.00000 0.68209 0.00000 0.00000 68 6D-1 0.52644 -0.20934 0.00000 0.00972 -0.08077 69 6D+2 -0.08201 -0.31857 0.00000 -0.07443 -0.01196 70 6D-2 0.00000 0.00000 -0.27348 0.00000 0.00000 71 6 N 1S -0.04130 0.03893 0.00000 0.00368 0.01444 72 2S -0.38491 0.49371 0.00000 0.10251 -0.07128 73 3S 1.73388 -1.88635 0.00000 -0.09990 -1.24718 74 4PX 0.00000 0.00000 -0.00346 0.00000 0.00000 75 4PY 0.08537 -0.06031 0.00000 -0.13907 0.11019 76 4PZ 0.09930 0.05228 0.00000 0.11607 -0.18175 77 5PX 0.00000 0.00000 -0.49633 0.00000 0.00000 78 5PY -0.73036 -0.83455 0.00000 0.12132 -0.65923 79 5PZ 0.65887 -0.60762 0.00000 -0.07156 -0.24825 80 6D 0 0.46576 -0.28099 0.00000 -0.15736 0.05485 81 6D+1 0.00000 0.00000 -0.68209 0.00000 0.00000 82 6D-1 -0.52644 -0.20934 0.00000 -0.00972 -0.08077 83 6D+2 -0.08201 0.31857 0.00000 -0.07443 0.01196 84 6D-2 0.00000 0.00000 -0.27348 0.00000 0.00000 85 7 H 1S -0.36378 -0.82386 0.00000 -0.31464 -0.36954 86 2S -0.10211 -0.50281 0.00000 -0.08073 -0.45658 87 3PX 0.00000 0.00000 -0.21152 0.00000 0.00000 88 3PY 0.38539 0.85174 0.00000 0.30863 0.23065 89 3PZ -0.21350 -0.07899 0.00000 -0.01193 0.24603 90 8 H 1S -0.36378 0.82386 0.00000 -0.31464 0.36954 91 2S -0.10211 0.50281 0.00000 -0.08073 0.45658 92 3PX 0.00000 0.00000 0.21152 0.00000 0.00000 93 3PY -0.38539 0.85174 0.00000 -0.30863 0.23065 94 3PZ -0.21350 0.07899 0.00000 -0.01193 -0.24603 95 9 H 1S -0.05059 0.02364 0.00000 -1.01921 -0.66999 96 2S -0.11903 -0.05699 0.00000 -0.48974 0.15303 97 3PX 0.00000 0.00000 0.18511 0.00000 0.00000 98 3PY 0.21569 -0.06348 0.00000 0.43906 0.56914 99 3PZ 0.03536 0.02465 0.00000 0.93929 0.54403 100 10 H 1S -0.05059 -0.02364 0.00000 -1.01921 0.66999 101 2S -0.11903 0.05699 0.00000 -0.48974 -0.15303 102 3PX 0.00000 0.00000 -0.18511 0.00000 0.00000 103 3PY -0.21569 -0.06348 0.00000 -0.43906 0.56914 104 3PZ 0.03536 -0.02465 0.00000 0.93929 -0.54403 96 97 98 99 100 (A1)--V (A2)--V (B2)--V (A1)--V (B2)--V Eigenvalues -- 2.79459 2.94553 3.00320 3.00838 3.03059 1 1 C 1S 0.04408 0.00000 -0.05289 0.04170 0.02142 2 2S 0.44296 0.00000 -0.41331 0.67350 0.50408 3 3S -1.44245 0.00000 4.58631 -0.89782 -0.50129 4 4PX 0.00000 -0.03217 0.00000 0.00000 0.00000 5 4PY -0.26556 0.00000 -0.44853 -0.02944 -0.39029 6 4PZ 0.19384 0.00000 -0.02902 -0.33998 0.26039 7 5PX 0.00000 -0.05626 0.00000 0.00000 0.00000 8 5PY -0.06502 0.00000 -0.60915 -0.29397 1.62792 9 5PZ 0.75995 0.00000 -2.63485 0.15670 -0.58426 10 6D 0 0.26926 0.00000 -0.33714 0.33938 -0.80556 11 6D+1 0.00000 0.20936 0.00000 0.00000 0.00000 12 6D-1 0.11367 0.00000 -0.45611 -0.09611 0.84039 13 6D+2 0.37849 0.00000 -0.40097 0.29036 -0.55005 14 6D-2 0.00000 -0.24114 0.00000 0.00000 0.00000 15 2 C 1S 0.04408 0.00000 0.05289 0.04170 -0.02142 16 2S 0.44296 0.00000 0.41331 0.67350 -0.50408 17 3S -1.44245 0.00000 -4.58631 -0.89782 0.50129 18 4PX 0.00000 0.03217 0.00000 0.00000 0.00000 19 4PY 0.26556 0.00000 -0.44853 0.02944 -0.39029 20 4PZ 0.19384 0.00000 0.02902 -0.33998 -0.26039 21 5PX 0.00000 0.05626 0.00000 0.00000 0.00000 22 5PY 0.06502 0.00000 -0.60915 0.29397 1.62792 23 5PZ 0.75995 0.00000 2.63485 0.15670 0.58426 24 6D 0 0.26926 0.00000 0.33714 0.33938 0.80556 25 6D+1 0.00000 -0.20936 0.00000 0.00000 0.00000 26 6D-1 -0.11367 0.00000 -0.45611 0.09611 0.84039 27 6D+2 0.37849 0.00000 0.40097 0.29036 0.55005 28 6D-2 0.00000 -0.24114 0.00000 0.00000 0.00000 29 3 C 1S -0.06279 0.00000 0.04352 -0.00668 0.04698 30 2S 0.16919 0.00000 -0.27932 -0.09503 0.81615 31 3S 2.89362 0.00000 -4.46626 0.28992 -0.72576 32 4PX 0.00000 -0.05705 0.00000 0.00000 0.00000 33 4PY 0.24225 0.00000 -0.19090 -0.04662 -0.13053 34 4PZ -0.32958 0.00000 0.19679 -0.23386 0.34389 35 5PX 0.00000 0.03056 0.00000 0.00000 0.00000 36 5PY -0.73341 0.00000 1.77894 -0.02507 -0.02019 37 5PZ 0.13317 0.00000 -1.12317 0.53534 -1.18403 38 6D 0 0.44020 0.00000 0.03464 -0.14922 -0.18198 39 6D+1 0.00000 0.47055 0.00000 0.00000 0.00000 40 6D-1 0.27706 0.00000 -0.54850 0.92729 -0.54590 41 6D+2 -0.43880 0.00000 0.50101 -0.03675 -0.06312 42 6D-2 0.00000 -0.03176 0.00000 0.00000 0.00000 43 4 C 1S -0.06279 0.00000 -0.04352 -0.00668 -0.04698 44 2S 0.16919 0.00000 0.27932 -0.09503 -0.81615 45 3S 2.89362 0.00000 4.46626 0.28992 0.72576 46 4PX 0.00000 0.05705 0.00000 0.00000 0.00000 47 4PY -0.24225 0.00000 -0.19090 0.04662 -0.13053 48 4PZ -0.32958 0.00000 -0.19679 -0.23386 -0.34389 49 5PX 0.00000 -0.03056 0.00000 0.00000 0.00000 50 5PY 0.73341 0.00000 1.77894 0.02507 -0.02019 51 5PZ 0.13317 0.00000 1.12317 0.53534 1.18403 52 6D 0 0.44020 0.00000 -0.03464 -0.14922 0.18198 53 6D+1 0.00000 -0.47055 0.00000 0.00000 0.00000 54 6D-1 -0.27706 0.00000 -0.54850 -0.92729 -0.54590 55 6D+2 -0.43880 0.00000 -0.50101 -0.03675 0.06312 56 6D-2 0.00000 -0.03176 0.00000 0.00000 0.00000 57 5 N 1S 0.03584 0.00000 -0.07761 -0.00083 0.00423 58 2S 0.47852 0.00000 -0.64358 -0.56948 0.40708 59 3S -1.70535 0.00000 4.04669 0.44045 -0.24095 60 4PX 0.00000 -0.00454 0.00000 0.00000 0.00000 61 4PY -0.35062 0.00000 -0.00550 0.13052 0.07445 62 4PZ -0.21168 0.00000 0.16835 -0.22802 0.20921 63 5PX 0.00000 -0.09693 0.00000 0.00000 0.00000 64 5PY -0.08621 0.00000 -1.54844 0.05400 -0.77041 65 5PZ -0.70439 0.00000 1.24559 -0.04407 -0.40004 66 6D 0 -0.17212 0.00000 0.46555 -0.46042 -0.13919 67 6D+1 0.00000 0.29437 0.00000 0.00000 0.00000 68 6D-1 -0.30360 0.00000 -0.18018 0.00002 0.03875 69 6D+2 0.40229 0.00000 -0.38349 -0.32417 -0.09608 70 6D-2 0.00000 0.84572 0.00000 0.00000 0.00000 71 6 N 1S 0.03584 0.00000 0.07761 -0.00083 -0.00423 72 2S 0.47852 0.00000 0.64358 -0.56948 -0.40708 73 3S -1.70535 0.00000 -4.04669 0.44045 0.24095 74 4PX 0.00000 0.00454 0.00000 0.00000 0.00000 75 4PY 0.35062 0.00000 -0.00550 -0.13052 0.07445 76 4PZ -0.21168 0.00000 -0.16835 -0.22802 -0.20921 77 5PX 0.00000 0.09693 0.00000 0.00000 0.00000 78 5PY 0.08621 0.00000 -1.54844 -0.05400 -0.77041 79 5PZ -0.70439 0.00000 -1.24559 -0.04407 0.40004 80 6D 0 -0.17212 0.00000 -0.46555 -0.46042 0.13919 81 6D+1 0.00000 -0.29437 0.00000 0.00000 0.00000 82 6D-1 0.30360 0.00000 -0.18018 -0.00002 0.03875 83 6D+2 0.40229 0.00000 0.38349 -0.32417 0.09608 84 6D-2 0.00000 0.84572 0.00000 0.00000 0.00000 85 7 H 1S -0.48349 0.00000 0.53086 0.03827 -0.14727 86 2S -0.11927 0.00000 -0.18052 0.04396 -0.04848 87 3PX 0.00000 0.05434 0.00000 0.00000 0.00000 88 3PY 0.50526 0.00000 -0.54293 -0.10029 0.20297 89 3PZ -0.14195 0.00000 0.41171 -0.51739 0.24410 90 8 H 1S -0.48349 0.00000 -0.53086 0.03827 0.14727 91 2S -0.11927 0.00000 0.18052 0.04396 0.04848 92 3PX 0.00000 -0.05434 0.00000 0.00000 0.00000 93 3PY -0.50526 0.00000 -0.54293 0.10029 0.20297 94 3PZ -0.14195 0.00000 -0.41171 -0.51739 -0.24410 95 9 H 1S -0.12259 0.00000 0.46020 0.07707 -0.34302 96 2S -0.12483 0.00000 0.59253 0.09093 -0.14537 97 3PX 0.00000 -0.00457 0.00000 0.00000 0.00000 98 3PY 0.32239 0.00000 -0.22089 0.19746 -0.45106 99 3PZ -0.06383 0.00000 -0.13565 -0.12571 0.59682 100 10 H 1S -0.12259 0.00000 -0.46020 0.07707 0.34302 101 2S -0.12483 0.00000 -0.59253 0.09093 0.14537 102 3PX 0.00000 0.00457 0.00000 0.00000 0.00000 103 3PY -0.32239 0.00000 -0.22089 -0.19746 -0.45106 104 3PZ -0.06383 0.00000 0.13565 -0.12571 -0.59682 101 102 103 104 (A1)--V (B2)--V (B2)--V (B2)--V Eigenvalues -- 3.20512 3.31100 3.45932 3.91230 1 1 C 1S 0.01252 -0.03624 -0.04378 -0.02917 2 2S -0.16979 0.01654 0.03190 -0.12521 3 3S -0.71076 2.09444 3.87234 0.36175 4 4PX 0.00000 0.00000 0.00000 0.00000 5 4PY 0.02636 0.15504 0.28752 0.17873 6 4PZ -0.39555 0.20677 -0.03457 0.33814 7 5PX 0.00000 0.00000 0.00000 0.00000 8 5PY -0.11933 -0.99235 -0.40660 0.40933 9 5PZ 0.01344 -0.23885 -1.57443 0.21004 10 6D 0 -0.58302 0.28414 0.55112 0.63588 11 6D+1 0.00000 0.00000 0.00000 0.00000 12 6D-1 -0.48549 0.54616 0.51892 1.40238 13 6D+2 -0.07953 -0.20622 -0.05443 0.12929 14 6D-2 0.00000 0.00000 0.00000 0.00000 15 2 C 1S 0.01252 0.03624 0.04378 0.02917 16 2S -0.16979 -0.01654 -0.03190 0.12521 17 3S -0.71076 -2.09444 -3.87234 -0.36175 18 4PX 0.00000 0.00000 0.00000 0.00000 19 4PY -0.02636 0.15504 0.28752 0.17873 20 4PZ -0.39555 -0.20677 0.03457 -0.33814 21 5PX 0.00000 0.00000 0.00000 0.00000 22 5PY 0.11933 -0.99235 -0.40660 0.40933 23 5PZ 0.01344 0.23885 1.57443 -0.21004 24 6D 0 -0.58302 -0.28414 -0.55112 -0.63588 25 6D+1 0.00000 0.00000 0.00000 0.00000 26 6D-1 0.48549 0.54616 0.51892 1.40238 27 6D+2 -0.07953 0.20622 0.05443 -0.12929 28 6D-2 0.00000 0.00000 0.00000 0.00000 29 3 C 1S -0.01505 0.01699 0.04419 -0.00190 30 2S 0.32217 -0.45076 0.03668 0.14097 31 3S 1.16645 -1.70276 -3.07087 0.16901 32 4PX 0.00000 0.00000 0.00000 0.00000 33 4PY 0.47446 0.24754 -0.14704 -0.32612 34 4PZ -0.09085 0.53354 0.03336 0.01364 35 5PX 0.00000 0.00000 0.00000 0.00000 36 5PY 0.07458 0.53841 1.54894 -0.54638 37 5PZ 0.04939 0.90507 -0.91390 -0.36456 38 6D 0 -0.82687 -0.14989 0.01376 1.10847 39 6D+1 0.00000 0.00000 0.00000 0.00000 40 6D-1 -0.26411 -0.11888 0.56459 0.20511 41 6D+2 -0.84290 0.18811 0.39937 0.62206 42 6D-2 0.00000 0.00000 0.00000 0.00000 43 4 C 1S -0.01505 -0.01699 -0.04419 0.00190 44 2S 0.32217 0.45076 -0.03668 -0.14097 45 3S 1.16645 1.70276 3.07087 -0.16901 46 4PX 0.00000 0.00000 0.00000 0.00000 47 4PY -0.47446 0.24754 -0.14704 -0.32612 48 4PZ -0.09085 -0.53354 -0.03336 -0.01364 49 5PX 0.00000 0.00000 0.00000 0.00000 50 5PY -0.07458 0.53841 1.54894 -0.54638 51 5PZ 0.04939 -0.90507 0.91390 0.36456 52 6D 0 -0.82687 0.14989 -0.01376 -1.10847 53 6D+1 0.00000 0.00000 0.00000 0.00000 54 6D-1 0.26411 -0.11888 0.56459 0.20511 55 6D+2 -0.84290 -0.18811 -0.39937 -0.62206 56 6D-2 0.00000 0.00000 0.00000 0.00000 57 5 N 1S 0.01862 -0.02007 -0.10652 0.03771 58 2S 0.38640 -0.32654 -0.64341 -0.04738 59 3S -0.44224 0.94918 4.15104 -1.29974 60 4PX 0.00000 0.00000 0.00000 0.00000 61 4PY 0.14685 0.11769 -0.40704 -0.02297 62 4PZ 0.16545 0.04671 -0.07874 -0.10022 63 5PX 0.00000 0.00000 0.00000 0.00000 64 5PY 0.07322 1.37182 -2.15107 0.00601 65 5PZ -0.27664 0.97440 0.45838 -0.20733 66 6D 0 -0.29019 0.57131 -0.47688 0.26919 67 6D+1 0.00000 0.00000 0.00000 0.00000 68 6D-1 0.19617 0.77313 0.01672 -0.69900 69 6D+2 -0.00880 0.13220 -0.93038 0.44810 70 6D-2 0.00000 0.00000 0.00000 0.00000 71 6 N 1S 0.01862 0.02007 0.10652 -0.03771 72 2S 0.38640 0.32654 0.64341 0.04738 73 3S -0.44224 -0.94918 -4.15104 1.29974 74 4PX 0.00000 0.00000 0.00000 0.00000 75 4PY -0.14685 0.11769 -0.40704 -0.02297 76 4PZ 0.16545 -0.04671 0.07874 0.10022 77 5PX 0.00000 0.00000 0.00000 0.00000 78 5PY -0.07322 1.37182 -2.15107 0.00601 79 5PZ -0.27664 -0.97440 -0.45838 0.20733 80 6D 0 -0.29019 -0.57131 0.47688 -0.26919 81 6D+1 0.00000 0.00000 0.00000 0.00000 82 6D-1 -0.19617 0.77313 0.01672 -0.69900 83 6D+2 -0.00880 -0.13220 0.93038 -0.44810 84 6D-2 0.00000 0.00000 0.00000 0.00000 85 7 H 1S -1.12980 0.14176 0.39094 0.81451 86 2S -0.23345 0.01395 -0.24588 0.16825 87 3PX 0.00000 0.00000 0.00000 0.00000 88 3PY 0.80453 -0.09556 -0.41038 -0.43375 89 3PZ -0.01865 -0.05102 -0.22491 0.06363 90 8 H 1S -1.12980 -0.14176 -0.39094 -0.81451 91 2S -0.23345 -0.01395 0.24588 -0.16825 92 3PX 0.00000 0.00000 0.00000 0.00000 93 3PY -0.80453 -0.09556 -0.41038 -0.43375 94 3PZ -0.01865 0.05102 0.22491 -0.06363 95 9 H 1S 0.69461 -0.61595 -0.63116 -1.10409 96 2S 0.13880 0.00561 0.22788 -0.18459 97 3PX 0.00000 0.00000 0.00000 0.00000 98 3PY -0.43152 0.22801 0.25972 0.30344 99 3PZ -0.32171 0.40825 0.38394 0.53965 100 10 H 1S 0.69461 0.61595 0.63116 1.10409 101 2S 0.13880 -0.00561 -0.22788 0.18459 102 3PX 0.00000 0.00000 0.00000 0.00000 103 3PY 0.43152 0.22801 0.25972 0.30344 104 3PZ -0.32171 -0.40825 -0.38394 -0.53965 Beta Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (B2)--O (B2)--O (A1)--O (A1)--O Eigenvalues -- -15.61101 -15.61022 -11.28694 -11.28692 -11.27506 1 1 C 1S 0.00000 0.00004 0.03148 0.03461 0.70419 2 2S -0.00008 0.00024 0.00057 0.00035 0.01275 3 3S -0.00065 -0.00405 -0.00218 0.00154 -0.00537 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 5 4PY -0.00008 -0.00005 -0.00004 -0.00013 0.00005 6 4PZ 0.00016 0.00004 0.00007 0.00008 0.00001 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 5PY 0.00075 0.00211 0.00330 0.00071 -0.00033 9 5PZ 0.00098 0.00161 -0.00025 -0.00039 0.00094 10 6D 0 -0.00014 -0.00013 -0.00019 -0.00019 0.00016 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 6D-1 -0.00003 -0.00005 0.00004 0.00006 0.00006 13 6D+2 -0.00010 -0.00003 0.00034 0.00011 -0.00015 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 C 1S 0.00000 -0.00004 -0.03148 0.03461 0.70419 16 2S -0.00008 -0.00024 -0.00057 0.00035 0.01275 17 3S -0.00065 0.00405 0.00218 0.00154 -0.00537 18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 4PY 0.00008 -0.00005 -0.00004 0.00013 -0.00005 20 4PZ 0.00016 -0.00004 -0.00007 0.00008 0.00001 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 5PY -0.00075 0.00211 0.00330 -0.00071 0.00033 23 5PZ 0.00098 -0.00161 0.00025 -0.00039 0.00094 24 6D 0 -0.00014 0.00013 0.00019 -0.00019 0.00016 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 6D-1 0.00003 -0.00005 0.00004 -0.00006 -0.00006 27 6D+2 -0.00010 0.00003 -0.00034 0.00011 -0.00015 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 3 C 1S 0.00003 0.00007 0.70445 0.70427 -0.03487 30 2S -0.00020 0.00015 0.01287 0.01255 -0.00092 31 3S 0.00322 0.00371 -0.00329 -0.00392 0.00236 32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 4PY 0.00014 -0.00007 -0.00021 -0.00008 0.00002 34 4PZ 0.00004 -0.00001 -0.00023 -0.00019 -0.00004 35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 5PY -0.00251 -0.00237 -0.00072 -0.00053 -0.00103 37 5PZ -0.00093 -0.00076 -0.00238 -0.00147 0.00090 38 6D 0 -0.00021 -0.00028 0.00040 0.00032 -0.00013 39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 40 6D-1 -0.00036 -0.00032 0.00001 0.00002 0.00004 41 6D+2 -0.00019 0.00003 -0.00041 -0.00050 0.00013 42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 43 4 C 1S 0.00003 -0.00007 -0.70445 0.70427 -0.03487 44 2S -0.00020 -0.00015 -0.01287 0.01255 -0.00092 45 3S 0.00322 -0.00371 0.00329 -0.00392 0.00236 46 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 4PY -0.00014 -0.00007 -0.00021 0.00008 -0.00002 48 4PZ 0.00004 0.00001 0.00023 -0.00019 -0.00004 49 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 5PY 0.00251 -0.00237 -0.00072 0.00053 0.00103 51 5PZ -0.00093 0.00076 0.00238 -0.00147 0.00090 52 6D 0 -0.00021 0.00028 -0.00040 0.00032 -0.00013 53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 54 6D-1 0.00036 -0.00032 0.00001 -0.00002 -0.00004 55 6D+2 -0.00019 -0.00003 0.00041 -0.00050 0.00013 56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 57 5 N 1S 0.70521 0.70526 -0.00017 -0.00019 0.00001 58 2S 0.01189 0.01185 0.00045 0.00028 -0.00001 59 3S -0.00531 -0.00740 -0.00179 -0.00121 -0.00016 60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 61 4PY -0.00086 -0.00076 0.00011 0.00000 -0.00001 62 4PZ 0.00146 0.00143 0.00011 0.00004 -0.00001 63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 5PY 0.00026 0.00099 -0.00124 -0.00053 0.00013 65 5PZ -0.00184 -0.00240 -0.00153 -0.00054 -0.00011 66 6D 0 0.00020 -0.00005 -0.00012 -0.00013 0.00004 67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 68 6D-1 0.00005 0.00013 -0.00009 -0.00017 0.00001 69 6D+2 0.00012 -0.00048 0.00023 0.00013 -0.00004 70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 71 6 N 1S 0.70521 -0.70526 0.00017 -0.00019 0.00001 72 2S 0.01189 -0.01185 -0.00045 0.00028 -0.00001 73 3S -0.00531 0.00740 0.00179 -0.00121 -0.00016 74 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4PY 0.00086 -0.00076 0.00011 0.00000 0.00001 76 4PZ 0.00146 -0.00143 -0.00011 0.00004 -0.00001 77 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 78 5PY -0.00026 0.00099 -0.00124 0.00053 -0.00013 79 5PZ -0.00184 0.00240 0.00153 -0.00054 -0.00011 80 6D 0 0.00020 0.00005 0.00012 -0.00013 0.00004 81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 82 6D-1 -0.00005 0.00013 -0.00009 0.00017 -0.00001 83 6D+2 0.00012 0.00048 -0.00023 0.00013 -0.00004 84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 85 7 H 1S -0.00005 -0.00001 -0.00022 -0.00025 0.00008 86 2S 0.00074 0.00049 0.00084 0.00108 0.00037 87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 88 3PY 0.00013 0.00009 0.00036 0.00035 -0.00009 89 3PZ 0.00016 0.00012 0.00013 0.00011 0.00000 90 8 H 1S -0.00005 0.00001 0.00022 -0.00025 0.00008 91 2S 0.00074 -0.00049 -0.00084 0.00108 0.00037 92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 93 3PY -0.00013 0.00009 0.00036 -0.00035 0.00009 94 3PZ 0.00016 -0.00012 -0.00013 0.00011 0.00000 95 9 H 1S -0.00011 -0.00005 0.00001 -0.00006 -0.00027 96 2S -0.00039 -0.00064 -0.00034 0.00009 0.00078 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY -0.00005 -0.00010 -0.00013 -0.00006 0.00015 99 3PZ -0.00002 -0.00002 -0.00008 -0.00008 0.00024 100 10 H 1S -0.00011 0.00005 -0.00001 -0.00006 -0.00027 101 2S -0.00039 0.00064 0.00034 0.00009 0.00078 102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 3PY 0.00005 -0.00010 -0.00013 0.00006 -0.00015 104 3PZ -0.00002 0.00002 0.00008 -0.00008 0.00024 6 7 8 9 10 (B2)--O (A1)--O (B2)--O (A1)--O (B2)--O Eigenvalues -- -11.27377 -1.34489 -1.11620 -1.11399 -0.90153 1 1 C 1S 0.70461 -0.02924 -0.03925 -0.13545 -0.09761 2 2S 0.01331 0.05951 0.07537 0.26665 0.19763 3 3S -0.00961 0.03183 0.05073 0.15490 0.16196 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 5 4PY -0.00004 -0.00852 0.04741 -0.06960 0.13242 6 4PZ 0.00000 -0.03338 -0.05088 -0.04017 -0.03839 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 5PY 0.00203 -0.00794 -0.00486 -0.02190 0.03967 9 5PZ 0.00191 -0.01477 -0.01881 -0.01188 -0.03917 10 6D 0 0.00038 0.00483 0.01182 -0.00351 0.00994 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 6D-1 0.00028 -0.00225 -0.00824 -0.00461 -0.01142 13 6D+2 -0.00061 -0.00164 0.00224 -0.01574 -0.00006 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 C 1S -0.70461 -0.02924 0.03925 -0.13545 0.09761 16 2S -0.01331 0.05951 -0.07537 0.26665 -0.19763 17 3S 0.00961 0.03183 -0.05073 0.15490 -0.16196 18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 4PY -0.00004 0.00852 0.04741 0.06960 0.13242 20 4PZ 0.00000 -0.03338 0.05088 -0.04017 0.03839 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 5PY 0.00203 0.00794 -0.00486 0.02190 0.03967 23 5PZ -0.00191 -0.01477 0.01881 -0.01188 0.03917 24 6D 0 -0.00038 0.00483 -0.01182 -0.00351 -0.00994 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 6D-1 0.00028 0.00225 -0.00824 0.00461 -0.01142 27 6D+2 0.00061 -0.00164 -0.00224 -0.01574 0.00006 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 3 C 1S -0.03166 -0.06457 -0.11550 -0.05355 -0.03708 30 2S -0.00075 0.12913 0.22973 0.11089 0.07587 31 3S 0.00273 0.02451 0.12314 0.06762 0.04043 32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 4PY 0.00000 -0.06196 -0.04888 -0.02889 0.02206 34 4PZ -0.00005 -0.05376 -0.06562 0.10032 0.21618 35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 5PY -0.00131 0.01286 -0.02239 -0.00594 0.00643 37 5PZ 0.00062 0.00555 0.01229 0.02767 0.04115 38 6D 0 -0.00009 0.00810 0.01645 0.00640 0.00170 39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 40 6D-1 0.00016 0.01409 0.01139 -0.01748 -0.01955 41 6D+2 0.00029 -0.00338 -0.00335 -0.00278 -0.00072 42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 43 4 C 1S 0.03166 -0.06457 0.11550 -0.05355 0.03708 44 2S 0.00075 0.12913 -0.22973 0.11089 -0.07587 45 3S -0.00273 0.02451 -0.12314 0.06762 -0.04043 46 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 4PY 0.00000 0.06196 -0.04888 0.02889 0.02206 48 4PZ 0.00005 -0.05376 0.06562 0.10032 -0.21618 49 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 5PY -0.00131 -0.01286 -0.02239 0.00594 0.00643 51 5PZ -0.00062 0.00555 -0.01229 0.02767 -0.04115 52 6D 0 0.00009 0.00810 -0.01645 0.00640 -0.00170 53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 54 6D-1 0.00016 -0.01409 0.01139 0.01748 -0.01955 55 6D+2 -0.00029 -0.00338 0.00335 -0.00278 0.00072 56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 57 5 N 1S 0.00002 -0.13462 -0.09393 0.05237 0.07068 58 2S 0.00011 0.27810 0.19964 -0.11279 -0.15773 59 3S -0.00093 0.23807 0.19729 -0.09920 -0.16875 60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 61 4PY -0.00001 -0.08787 0.09626 0.06699 -0.07739 62 4PZ 0.00001 0.06962 0.09479 0.02602 -0.03271 63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 5PY 0.00029 -0.02046 0.03822 0.02321 -0.02785 65 5PZ -0.00025 0.03666 0.04172 0.00453 -0.00799 66 6D 0 0.00004 -0.00093 0.01517 0.00851 -0.00447 67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 68 6D-1 -0.00002 -0.00128 0.01264 0.00179 -0.00702 69 6D+2 0.00000 -0.01771 0.00368 0.00924 -0.00183 70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 71 6 N 1S -0.00002 -0.13462 0.09393 0.05237 -0.07068 72 2S -0.00011 0.27810 -0.19964 -0.11279 0.15773 73 3S 0.00093 0.23807 -0.19729 -0.09920 0.16875 74 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4PY -0.00001 0.08787 0.09626 -0.06699 -0.07739 76 4PZ -0.00001 0.06962 -0.09479 0.02602 0.03271 77 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 78 5PY 0.00029 0.02046 0.03822 -0.02321 -0.02785 79 5PZ 0.00025 0.03666 -0.04172 0.00453 0.00799 80 6D 0 -0.00004 -0.00093 -0.01517 0.00851 0.00447 81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 82 6D-1 -0.00002 0.00128 0.01264 -0.00179 -0.00702 83 6D+2 0.00000 -0.01771 -0.00368 0.00924 0.00183 84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 85 7 H 1S 0.00018 0.02516 0.08347 0.03105 0.04601 86 2S 0.00031 -0.00614 0.01127 0.00030 0.00398 87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 88 3PY -0.00012 -0.00626 -0.01334 -0.00445 -0.00533 89 3PZ -0.00002 -0.00234 -0.00056 0.00340 0.00477 90 8 H 1S -0.00018 0.02516 -0.08347 0.03105 -0.04601 91 2S -0.00031 -0.00614 -0.01127 0.00030 -0.00398 92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 93 3PY -0.00012 0.00626 -0.01334 0.00445 -0.00533 94 3PZ 0.00002 -0.00234 0.00056 0.00340 -0.00477 95 9 H 1S -0.00057 0.01071 0.02793 0.08961 0.13586 96 2S 0.00015 0.00383 0.00647 0.00559 0.02345 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY 0.00027 -0.00049 0.00014 -0.00883 -0.00723 99 3PZ 0.00046 -0.00183 -0.00485 -0.01178 -0.01557 100 10 H 1S 0.00057 0.01071 -0.02793 0.08961 -0.13586 101 2S -0.00015 0.00383 -0.00647 0.00559 -0.02345 102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 3PY 0.00027 0.00049 0.00014 0.00883 -0.00723 104 3PZ -0.00046 -0.00183 0.00485 -0.01178 0.01557 11 12 13 14 15 (A1)--O (A1)--O (A1)--O (B2)--O (B2)--O Eigenvalues -- -0.88646 -0.72981 -0.69685 -0.66603 -0.60023 1 1 C 1S 0.05623 -0.00872 0.00742 0.05498 -0.00192 2 2S -0.11120 0.01087 -0.01602 -0.11184 -0.00173 3 3S -0.10957 0.02597 0.00824 -0.15938 -0.00394 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 5 4PY 0.11897 0.12598 0.20230 -0.06179 0.02006 6 4PZ -0.10267 0.20096 -0.18039 -0.10005 0.26362 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 5PY 0.03702 0.04175 0.07241 -0.01064 0.03348 9 5PZ -0.00862 0.07288 -0.06876 -0.00847 0.09009 10 6D 0 0.01015 -0.00175 0.00874 -0.01158 -0.00798 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 6D-1 -0.00343 -0.00474 -0.00645 -0.02182 0.02902 13 6D+2 0.00944 0.00039 0.00376 -0.00749 -0.00374 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 C 1S 0.05623 -0.00872 0.00742 -0.05498 0.00192 16 2S -0.11120 0.01087 -0.01602 0.11184 0.00173 17 3S -0.10957 0.02597 0.00824 0.15938 0.00394 18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 4PY -0.11897 -0.12598 -0.20230 -0.06179 0.02006 20 4PZ -0.10267 0.20096 -0.18039 0.10005 -0.26362 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 5PY -0.03702 -0.04175 -0.07241 -0.01064 0.03348 23 5PZ -0.00862 0.07288 -0.06876 0.00847 -0.09009 24 6D 0 0.01015 -0.00175 0.00874 0.01158 0.00798 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 6D-1 0.00343 0.00474 0.00645 -0.02182 0.02902 27 6D+2 0.00944 0.00039 0.00376 0.00749 0.00374 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 3 C 1S -0.09885 -0.00774 -0.01867 -0.05210 0.03096 30 2S 0.20888 0.00851 0.03798 0.10781 -0.07437 31 3S 0.17396 0.03729 0.02129 0.12454 -0.07312 32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 4PY 0.04431 0.20295 0.04409 0.21933 0.22946 34 4PZ -0.05635 -0.02402 0.27220 0.03327 -0.12154 35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 5PY -0.01661 0.06002 0.02334 0.06351 0.09161 37 5PZ 0.00580 -0.00223 0.06365 0.03451 -0.04850 38 6D 0 0.00898 0.00302 -0.00663 -0.02168 -0.00110 39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 40 6D-1 0.00514 0.00267 -0.01507 -0.01053 0.00664 41 6D+2 -0.00202 0.00619 -0.00077 -0.00937 0.00065 42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 43 4 C 1S -0.09885 -0.00774 -0.01867 0.05210 -0.03096 44 2S 0.20888 0.00851 0.03798 -0.10781 0.07437 45 3S 0.17396 0.03729 0.02129 -0.12454 0.07312 46 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 4PY -0.04431 -0.20295 -0.04409 0.21933 0.22946 48 4PZ -0.05635 -0.02402 0.27220 -0.03327 0.12154 49 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 5PY 0.01661 -0.06002 -0.02334 0.06351 0.09161 51 5PZ 0.00580 -0.00223 0.06365 -0.03451 0.04850 52 6D 0 0.00898 0.00302 -0.00663 0.02168 0.00110 53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 54 6D-1 -0.00514 -0.00267 0.01507 -0.01053 0.00664 55 6D+2 -0.00202 0.00619 -0.00077 0.00937 -0.00065 56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 57 5 N 1S 0.02837 -0.02367 0.00824 0.04953 -0.01790 58 2S -0.06564 0.05464 -0.01603 -0.11268 0.04134 59 3S -0.07580 0.08329 -0.01564 -0.14910 0.06068 60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 61 4PY 0.19973 0.03012 -0.23113 -0.03299 0.04371 62 4PZ 0.11831 -0.13676 -0.13925 -0.01683 -0.09682 63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 5PY 0.07637 0.02290 -0.09898 -0.00046 0.03135 65 5PZ 0.03699 -0.07185 -0.05390 0.00664 -0.05728 66 6D 0 0.01645 -0.01188 -0.01447 -0.00687 -0.01098 67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 68 6D-1 0.00818 0.01031 -0.00639 0.00240 0.00065 69 6D+2 0.01204 -0.00139 -0.01027 -0.00700 -0.00314 70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 71 6 N 1S 0.02837 -0.02367 0.00824 -0.04953 0.01790 72 2S -0.06564 0.05464 -0.01603 0.11268 -0.04134 73 3S -0.07580 0.08329 -0.01564 0.14910 -0.06068 74 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4PY -0.19973 -0.03012 0.23113 -0.03299 0.04371 76 4PZ 0.11831 -0.13676 -0.13925 0.01683 0.09682 77 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 78 5PY -0.07637 -0.02290 0.09898 -0.00046 0.03135 79 5PZ 0.03699 -0.07185 -0.05390 -0.00664 0.05728 80 6D 0 0.01645 -0.01188 -0.01447 0.00687 0.01098 81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 82 6D-1 -0.00818 -0.01031 0.00639 0.00240 0.00065 83 6D+2 0.01204 -0.00139 -0.01027 0.00700 0.00314 84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 85 7 H 1S 0.14395 0.15590 0.04543 0.24886 0.15116 86 2S 0.02671 0.03721 0.00680 0.07588 0.04933 87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 88 3PY -0.01650 -0.01446 -0.00449 -0.01876 -0.01036 89 3PZ 0.00120 0.00123 0.00509 0.00378 -0.00118 90 8 H 1S 0.14395 0.15590 0.04543 -0.24886 -0.15116 91 2S 0.02671 0.03721 0.00680 -0.07588 -0.04933 92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 93 3PY 0.01650 0.01446 0.00449 -0.01876 -0.01036 94 3PZ 0.00120 0.00123 0.00509 -0.00378 0.00118 95 9 H 1S -0.07947 0.18516 -0.04596 -0.17894 0.21108 96 2S -0.01730 0.04111 -0.01076 -0.06699 0.07975 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY 0.00809 -0.00808 0.00572 0.00663 -0.01159 99 3PZ 0.00642 -0.01363 0.00104 0.01123 -0.00780 100 10 H 1S -0.07947 0.18516 -0.04596 0.17894 -0.21108 101 2S -0.01730 0.04111 -0.01076 0.06699 -0.07975 102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 3PY -0.00809 0.00808 -0.00572 0.00663 -0.01159 104 3PZ 0.00642 -0.01363 0.00104 -0.01123 0.00780 16 17 18 19 20 (A1)--O (B1)--O (A1)--O (B2)--O (B1)--O Eigenvalues -- -0.58737 -0.57436 -0.47637 -0.40276 -0.40241 1 1 C 1S 0.01371 0.00000 -0.01106 0.01275 0.00000 2 2S -0.03325 0.00000 0.02270 -0.02996 0.00000 3 3S -0.03559 0.00000 0.06461 -0.01956 0.00000 4 4PX 0.00000 0.16110 0.00000 0.00000 0.31545 5 4PY 0.29028 0.00000 0.14974 -0.02785 0.00000 6 4PZ 0.09547 0.00000 -0.09050 0.11851 0.00000 7 5PX 0.00000 0.08943 0.00000 0.00000 0.23737 8 5PY 0.09687 0.00000 0.09394 -0.10018 0.00000 9 5PZ 0.04099 0.00000 -0.03332 0.09366 0.00000 10 6D 0 0.01901 0.00000 0.01150 0.00232 0.00000 11 6D+1 0.00000 -0.01295 0.00000 0.00000 -0.00729 12 6D-1 0.00347 0.00000 0.00503 0.01628 0.00000 13 6D+2 0.01178 0.00000 0.00649 0.00088 0.00000 14 6D-2 0.00000 -0.00637 0.00000 0.00000 -0.02099 15 2 C 1S 0.01371 0.00000 -0.01106 -0.01275 0.00000 16 2S -0.03325 0.00000 0.02270 0.02996 0.00000 17 3S -0.03559 0.00000 0.06461 0.01956 0.00000 18 4PX 0.00000 0.16110 0.00000 0.00000 0.31545 19 4PY -0.29028 0.00000 -0.14974 -0.02785 0.00000 20 4PZ 0.09547 0.00000 -0.09050 -0.11851 0.00000 21 5PX 0.00000 0.08943 0.00000 0.00000 0.23737 22 5PY -0.09687 0.00000 -0.09394 -0.10018 0.00000 23 5PZ 0.04099 0.00000 -0.03332 -0.09366 0.00000 24 6D 0 0.01901 0.00000 0.01150 -0.00232 0.00000 25 6D+1 0.00000 -0.01295 0.00000 0.00000 -0.00729 26 6D-1 -0.00347 0.00000 -0.00503 0.01628 0.00000 27 6D+2 0.01178 0.00000 0.00649 -0.00088 0.00000 28 6D-2 0.00000 0.00637 0.00000 0.00000 0.02099 29 3 C 1S -0.00064 0.00000 0.00552 -0.02694 0.00000 30 2S 0.00527 0.00000 -0.01080 0.07165 0.00000 31 3S -0.00944 0.00000 0.01156 0.06434 0.00000 32 4PX 0.00000 0.20520 0.00000 0.00000 0.04571 33 4PY -0.14646 0.00000 -0.15246 -0.05489 0.00000 34 4PZ -0.01177 0.00000 0.05784 -0.20673 0.00000 35 5PX 0.00000 0.11927 0.00000 0.00000 0.01440 36 5PY -0.04804 0.00000 -0.10331 0.01359 0.00000 37 5PZ 0.02162 0.00000 -0.03917 0.01380 0.00000 38 6D 0 0.01162 0.00000 0.03338 -0.01058 0.00000 39 6D+1 0.00000 -0.00817 0.00000 0.00000 0.03097 40 6D-1 0.02035 0.00000 -0.00702 0.01833 0.00000 41 6D+2 0.00349 0.00000 0.01815 -0.00673 0.00000 42 6D-2 0.00000 -0.01907 0.00000 0.00000 -0.00110 43 4 C 1S -0.00064 0.00000 0.00552 0.02694 0.00000 44 2S 0.00527 0.00000 -0.01080 -0.07165 0.00000 45 3S -0.00944 0.00000 0.01156 -0.06434 0.00000 46 4PX 0.00000 0.20520 0.00000 0.00000 0.04571 47 4PY 0.14646 0.00000 0.15246 -0.05489 0.00000 48 4PZ -0.01177 0.00000 0.05784 0.20673 0.00000 49 5PX 0.00000 0.11927 0.00000 0.00000 0.01440 50 5PY 0.04804 0.00000 0.10331 0.01359 0.00000 51 5PZ 0.02162 0.00000 -0.03917 -0.01380 0.00000 52 6D 0 0.01162 0.00000 0.03338 0.01058 0.00000 53 6D+1 0.00000 -0.00817 0.00000 0.00000 0.03097 54 6D-1 -0.02035 0.00000 0.00702 0.01833 0.00000 55 6D+2 0.00349 0.00000 0.01815 0.00673 0.00000 56 6D-2 0.00000 0.01907 0.00000 0.00000 0.00110 57 5 N 1S 0.01477 0.00000 -0.03204 0.06364 0.00000 58 2S -0.03950 0.00000 0.07337 -0.15214 0.00000 59 3S -0.05763 0.00000 0.10422 -0.23381 0.00000 60 4PX 0.00000 0.27837 0.00000 0.00000 -0.23774 61 4PY -0.05817 0.00000 0.29354 -0.06397 0.00000 62 4PZ 0.21752 0.00000 -0.20312 0.36778 0.00000 63 5PX 0.00000 0.18336 0.00000 0.00000 -0.19341 64 5PY -0.03923 0.00000 0.16674 -0.05627 0.00000 65 5PZ 0.13494 0.00000 -0.17886 0.30586 0.00000 66 6D 0 0.01240 0.00000 0.00332 0.01674 0.00000 67 6D+1 0.00000 0.02081 0.00000 0.00000 -0.00854 68 6D-1 -0.01494 0.00000 0.01749 0.01374 0.00000 69 6D+2 -0.00119 0.00000 0.01804 -0.00564 0.00000 70 6D-2 0.00000 -0.01552 0.00000 0.00000 0.01897 71 6 N 1S 0.01477 0.00000 -0.03204 -0.06364 0.00000 72 2S -0.03950 0.00000 0.07337 0.15214 0.00000 73 3S -0.05763 0.00000 0.10422 0.23381 0.00000 74 4PX 0.00000 0.27837 0.00000 0.00000 -0.23774 75 4PY 0.05817 0.00000 -0.29354 -0.06397 0.00000 76 4PZ 0.21752 0.00000 -0.20312 -0.36778 0.00000 77 5PX 0.00000 0.18336 0.00000 0.00000 -0.19341 78 5PY 0.03923 0.00000 -0.16674 -0.05627 0.00000 79 5PZ 0.13494 0.00000 -0.17886 -0.30586 0.00000 80 6D 0 0.01240 0.00000 0.00332 -0.01674 0.00000 81 6D+1 0.00000 0.02081 0.00000 0.00000 -0.00854 82 6D-1 0.01494 0.00000 -0.01749 0.01374 0.00000 83 6D+2 -0.00119 0.00000 0.01804 0.00564 0.00000 84 6D-2 0.00000 0.01552 0.00000 0.00000 -0.01897 85 7 H 1S -0.12576 0.00000 -0.18476 0.02420 0.00000 86 2S -0.05164 0.00000 -0.07681 -0.00874 0.00000 87 3PX 0.00000 0.00651 0.00000 0.00000 0.00216 88 3PY 0.00751 0.00000 0.00905 -0.00174 0.00000 89 3PZ -0.00430 0.00000 0.00210 -0.00842 0.00000 90 8 H 1S -0.12576 0.00000 -0.18476 -0.02420 0.00000 91 2S -0.05164 0.00000 -0.07681 0.00874 0.00000 92 3PX 0.00000 0.00651 0.00000 0.00000 0.00216 93 3PY -0.00751 0.00000 -0.00905 -0.00174 0.00000 94 3PZ -0.00430 0.00000 0.00210 0.00842 0.00000 95 9 H 1S 0.19184 0.00000 0.02347 0.08387 0.00000 96 2S 0.07612 0.00000 0.00571 0.06371 0.00000 97 3PX 0.00000 0.00531 0.00000 0.00000 0.01155 98 3PY -0.00095 0.00000 0.00396 -0.00200 0.00000 99 3PZ -0.01352 0.00000 -0.00353 -0.00151 0.00000 100 10 H 1S 0.19184 0.00000 0.02347 -0.08387 0.00000 101 2S 0.07612 0.00000 0.00571 -0.06371 0.00000 102 3PX 0.00000 0.00531 0.00000 0.00000 0.01155 103 3PY 0.00095 0.00000 -0.00396 -0.00200 0.00000 104 3PZ -0.01352 0.00000 -0.00353 0.00151 0.00000 21 22 23 24 25 (A2)--O (A2)--V (B1)--V (A1)--V (B2)--V Eigenvalues -- -0.38244 0.09082 0.11722 0.17505 0.20815 1 1 C 1S 0.00000 0.00000 0.00000 0.04565 0.03475 2 2S 0.00000 0.00000 0.00000 -0.04306 -0.03614 3 3S 0.00000 0.00000 0.00000 -0.92645 -0.82203 4 4PX 0.14020 0.27972 -0.16003 0.00000 0.00000 5 4PY 0.00000 0.00000 0.00000 -0.07783 -0.05036 6 4PZ 0.00000 0.00000 0.00000 -0.13477 -0.09046 7 5PX 0.10446 0.52303 -0.28890 0.00000 0.00000 8 5PY 0.00000 0.00000 0.00000 -0.32794 -0.17110 9 5PZ 0.00000 0.00000 0.00000 -0.46596 -0.62477 10 6D 0 0.00000 0.00000 0.00000 -0.00045 -0.00557 11 6D+1 -0.01862 -0.00504 -0.02570 0.00000 0.00000 12 6D-1 0.00000 0.00000 0.00000 0.00442 -0.00972 13 6D+2 0.00000 0.00000 0.00000 0.00746 0.00279 14 6D-2 0.01771 0.02343 0.02791 0.00000 0.00000 15 2 C 1S 0.00000 0.00000 0.00000 0.04565 -0.03475 16 2S 0.00000 0.00000 0.00000 -0.04306 0.03614 17 3S 0.00000 0.00000 0.00000 -0.92645 0.82203 18 4PX -0.14020 -0.27972 -0.16003 0.00000 0.00000 19 4PY 0.00000 0.00000 0.00000 0.07783 -0.05036 20 4PZ 0.00000 0.00000 0.00000 -0.13477 0.09046 21 5PX -0.10446 -0.52303 -0.28890 0.00000 0.00000 22 5PY 0.00000 0.00000 0.00000 0.32794 -0.17110 23 5PZ 0.00000 0.00000 0.00000 -0.46596 0.62477 24 6D 0 0.00000 0.00000 0.00000 -0.00045 0.00557 25 6D+1 0.01862 0.00504 -0.02570 0.00000 0.00000 26 6D-1 0.00000 0.00000 0.00000 -0.00442 -0.00972 27 6D+2 0.00000 0.00000 0.00000 0.00746 -0.00279 28 6D-2 0.01771 0.02343 -0.02791 0.00000 0.00000 29 3 C 1S 0.00000 0.00000 0.00000 0.02734 0.03260 30 2S 0.00000 0.00000 0.00000 -0.02481 -0.03098 31 3S 0.00000 0.00000 0.00000 -0.50989 -0.95002 32 4PX 0.32234 0.02995 0.32982 0.00000 0.00000 33 4PY 0.00000 0.00000 0.00000 -0.08787 -0.14409 34 4PZ 0.00000 0.00000 0.00000 -0.00733 0.03239 35 5PX 0.25069 -0.01407 0.55041 0.00000 0.00000 36 5PY 0.00000 0.00000 0.00000 -0.18754 -0.63641 37 5PZ 0.00000 0.00000 0.00000 0.05773 0.18040 38 6D 0 0.00000 0.00000 0.00000 -0.00943 -0.00132 39 6D+1 -0.00797 0.04562 -0.00046 0.00000 0.00000 40 6D-1 0.00000 0.00000 0.00000 -0.00394 0.00685 41 6D+2 0.00000 0.00000 0.00000 0.00292 0.00832 42 6D-2 -0.01661 0.00527 0.01059 0.00000 0.00000 43 4 C 1S 0.00000 0.00000 0.00000 0.02734 -0.03260 44 2S 0.00000 0.00000 0.00000 -0.02481 0.03098 45 3S 0.00000 0.00000 0.00000 -0.50989 0.95002 46 4PX -0.32234 -0.02995 0.32982 0.00000 0.00000 47 4PY 0.00000 0.00000 0.00000 0.08787 -0.14409 48 4PZ 0.00000 0.00000 0.00000 -0.00733 -0.03239 49 5PX -0.25069 0.01407 0.55041 0.00000 0.00000 50 5PY 0.00000 0.00000 0.00000 0.18754 -0.63641 51 5PZ 0.00000 0.00000 0.00000 0.05773 -0.18040 52 6D 0 0.00000 0.00000 0.00000 -0.00943 0.00132 53 6D+1 0.00797 -0.04562 -0.00046 0.00000 0.00000 54 6D-1 0.00000 0.00000 0.00000 0.00394 0.00685 55 6D+2 0.00000 0.00000 0.00000 0.00292 -0.00832 56 6D-2 -0.01661 0.00527 -0.01059 0.00000 0.00000 57 5 N 1S 0.00000 0.00000 0.00000 0.00731 -0.01094 58 2S 0.00000 0.00000 0.00000 -0.02284 0.02760 59 3S 0.00000 0.00000 0.00000 0.01208 0.03511 60 4PX 0.20561 -0.29332 -0.17155 0.00000 0.00000 61 4PY 0.00000 0.00000 0.00000 0.01170 -0.04190 62 4PZ 0.00000 0.00000 0.00000 -0.03284 0.01292 63 5PX 0.15678 -0.35945 -0.26601 0.00000 0.00000 64 5PY 0.00000 0.00000 0.00000 0.04751 0.09332 65 5PZ 0.00000 0.00000 0.00000 -0.04886 0.02044 66 6D 0 0.00000 0.00000 0.00000 0.00243 0.00684 67 6D+1 0.02117 -0.01062 0.00963 0.00000 0.00000 68 6D-1 0.00000 0.00000 0.00000 -0.00175 -0.00269 69 6D+2 0.00000 0.00000 0.00000 0.00362 0.00831 70 6D-2 0.01277 -0.01046 0.02631 0.00000 0.00000 71 6 N 1S 0.00000 0.00000 0.00000 0.00731 0.01094 72 2S 0.00000 0.00000 0.00000 -0.02284 -0.02760 73 3S 0.00000 0.00000 0.00000 0.01208 -0.03511 74 4PX -0.20561 0.29332 -0.17155 0.00000 0.00000 75 4PY 0.00000 0.00000 0.00000 -0.01170 -0.04190 76 4PZ 0.00000 0.00000 0.00000 -0.03284 -0.01292 77 5PX -0.15678 0.35945 -0.26601 0.00000 0.00000 78 5PY 0.00000 0.00000 0.00000 -0.04751 0.09332 79 5PZ 0.00000 0.00000 0.00000 -0.04886 -0.02044 80 6D 0 0.00000 0.00000 0.00000 0.00243 -0.00684 81 6D+1 -0.02117 0.01062 0.00963 0.00000 0.00000 82 6D-1 0.00000 0.00000 0.00000 0.00175 -0.00269 83 6D+2 0.00000 0.00000 0.00000 0.00362 -0.00831 84 6D-2 0.01277 -0.01046 -0.02631 0.00000 0.00000 85 7 H 1S 0.00000 0.00000 0.00000 0.01715 0.01042 86 2S 0.00000 0.00000 0.00000 0.61568 1.26271 87 3PX 0.01114 0.00340 0.01768 0.00000 0.00000 88 3PY 0.00000 0.00000 0.00000 -0.00718 -0.01821 89 3PZ 0.00000 0.00000 0.00000 -0.00127 0.00317 90 8 H 1S 0.00000 0.00000 0.00000 0.01715 -0.01042 91 2S 0.00000 0.00000 0.00000 0.61568 -1.26271 92 3PX -0.01114 -0.00340 0.01768 0.00000 0.00000 93 3PY 0.00000 0.00000 0.00000 0.00718 -0.01821 94 3PZ 0.00000 0.00000 0.00000 -0.00127 -0.00317 95 9 H 1S 0.00000 0.00000 0.00000 0.03380 0.00219 96 2S 0.00000 0.00000 0.00000 1.28526 1.12041 97 3PX 0.00513 0.01395 -0.00934 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00000 -0.00748 -0.00866 99 3PZ 0.00000 0.00000 0.00000 -0.01287 -0.01347 100 10 H 1S 0.00000 0.00000 0.00000 0.03380 -0.00219 101 2S 0.00000 0.00000 0.00000 1.28526 -1.12041 102 3PX -0.00513 -0.01395 -0.00934 0.00000 0.00000 103 3PY 0.00000 0.00000 0.00000 0.00748 -0.00866 104 3PZ 0.00000 0.00000 0.00000 -0.01287 0.01347 26 27 28 29 30 (A1)--V (B2)--V (A2)--V (B2)--V (A1)--V Eigenvalues -- 0.23400 0.24561 0.32680 0.37408 0.39699 1 1 C 1S -0.02716 0.04531 0.00000 -0.05692 0.04107 2 2S 0.03635 -0.12737 0.00000 0.01023 -0.08989 3 3S 0.69345 0.38084 0.00000 2.46225 -0.58698 4 4PX 0.00000 0.00000 0.23689 0.00000 0.00000 5 4PY 0.05722 -0.02898 0.00000 -0.10243 0.08096 6 4PZ 0.04130 -0.07275 0.00000 -0.07347 0.06604 7 5PX 0.00000 0.00000 0.72416 0.00000 0.00000 8 5PY 0.51074 -0.84092 0.00000 -1.08018 -0.10329 9 5PZ 0.36009 -1.44955 0.00000 -0.96135 0.98727 10 6D 0 0.00091 -0.00002 0.00000 0.02535 0.01906 11 6D+1 0.00000 0.00000 0.01594 0.00000 0.00000 12 6D-1 0.01548 -0.01258 0.00000 -0.00193 0.00695 13 6D+2 -0.00176 -0.02154 0.00000 -0.01258 0.02849 14 6D-2 0.00000 0.00000 0.00857 0.00000 0.00000 15 2 C 1S -0.02716 -0.04531 0.00000 0.05692 0.04107 16 2S 0.03635 0.12737 0.00000 -0.01023 -0.08989 17 3S 0.69345 -0.38084 0.00000 -2.46225 -0.58698 18 4PX 0.00000 0.00000 -0.23689 0.00000 0.00000 19 4PY -0.05722 -0.02898 0.00000 -0.10243 -0.08096 20 4PZ 0.04130 0.07275 0.00000 0.07347 0.06604 21 5PX 0.00000 0.00000 -0.72416 0.00000 0.00000 22 5PY -0.51074 -0.84092 0.00000 -1.08018 0.10329 23 5PZ 0.36009 1.44955 0.00000 0.96135 0.98727 24 6D 0 0.00091 0.00002 0.00000 -0.02535 0.01906 25 6D+1 0.00000 0.00000 -0.01594 0.00000 0.00000 26 6D-1 -0.01548 -0.01258 0.00000 -0.00193 -0.00695 27 6D+2 -0.00176 0.02154 0.00000 0.01258 0.02849 28 6D-2 0.00000 0.00000 0.00857 0.00000 0.00000 29 3 C 1S 0.05896 -0.03260 0.00000 -0.01706 -0.06420 30 2S -0.07398 0.07804 0.00000 0.05056 0.00537 31 3S -1.02223 -0.22005 0.00000 -0.04402 2.08462 32 4PX 0.00000 0.00000 -0.24123 0.00000 0.00000 33 4PY -0.11925 0.09367 0.00000 -0.05948 -0.09942 34 4PZ -0.00663 0.02293 0.00000 -0.05197 0.04845 35 5PX 0.00000 0.00000 -0.67121 0.00000 0.00000 36 5PY -0.85870 1.25091 0.00000 0.07350 -1.19292 37 5PZ -0.07987 -0.07985 0.00000 -1.43428 -0.54476 38 6D 0 0.01005 -0.02011 0.00000 0.00587 0.00620 39 6D+1 0.00000 0.00000 -0.00709 0.00000 0.00000 40 6D-1 0.00489 0.00299 0.00000 -0.00959 0.00890 41 6D+2 0.01188 0.00891 0.00000 0.00874 -0.00778 42 6D-2 0.00000 0.00000 -0.02071 0.00000 0.00000 43 4 C 1S 0.05896 0.03260 0.00000 0.01706 -0.06420 44 2S -0.07398 -0.07804 0.00000 -0.05056 0.00537 45 3S -1.02223 0.22005 0.00000 0.04402 2.08462 46 4PX 0.00000 0.00000 0.24123 0.00000 0.00000 47 4PY 0.11925 0.09367 0.00000 -0.05948 0.09942 48 4PZ -0.00663 -0.02293 0.00000 0.05197 0.04845 49 5PX 0.00000 0.00000 0.67121 0.00000 0.00000 50 5PY 0.85870 1.25091 0.00000 0.07350 1.19292 51 5PZ -0.07987 0.07985 0.00000 1.43428 -0.54476 52 6D 0 0.01005 0.02011 0.00000 -0.00587 0.00620 53 6D+1 0.00000 0.00000 0.00709 0.00000 0.00000 54 6D-1 -0.00489 0.00299 0.00000 -0.00959 -0.00890 55 6D+2 0.01188 -0.00891 0.00000 -0.00874 -0.00778 56 6D-2 0.00000 0.00000 -0.02071 0.00000 0.00000 57 5 N 1S 0.00094 -0.00851 0.00000 0.07887 0.06690 58 2S 0.01766 -0.04352 0.00000 -0.10899 -0.06277 59 3S -0.13797 0.55648 0.00000 -1.21840 -1.45591 60 4PX 0.00000 0.00000 0.27737 0.00000 0.00000 61 4PY 0.02391 0.01298 0.00000 0.07951 -0.07999 62 4PZ 0.03741 -0.03578 0.00000 -0.09262 -0.09986 63 5PX 0.00000 0.00000 0.49904 0.00000 0.00000 64 5PY 0.08190 -0.10696 0.00000 -0.11675 -0.30765 65 5PZ -0.04106 0.15908 0.00000 -0.46793 -0.65925 66 6D 0 -0.00100 0.00009 0.00000 -0.02126 -0.01216 67 6D+1 0.00000 0.00000 0.00057 0.00000 0.00000 68 6D-1 -0.00855 0.00394 0.00000 -0.00755 -0.01594 69 6D+2 0.00243 -0.00885 0.00000 -0.01207 0.01730 70 6D-2 0.00000 0.00000 0.00203 0.00000 0.00000 71 6 N 1S 0.00094 0.00851 0.00000 -0.07887 0.06690 72 2S 0.01766 0.04352 0.00000 0.10899 -0.06277 73 3S -0.13797 -0.55648 0.00000 1.21840 -1.45591 74 4PX 0.00000 0.00000 -0.27737 0.00000 0.00000 75 4PY -0.02391 0.01298 0.00000 0.07951 0.07999 76 4PZ 0.03741 0.03578 0.00000 0.09262 -0.09986 77 5PX 0.00000 0.00000 -0.49904 0.00000 0.00000 78 5PY -0.08190 -0.10696 0.00000 -0.11675 0.30765 79 5PZ -0.04106 -0.15908 0.00000 0.46793 -0.65925 80 6D 0 -0.00100 -0.00009 0.00000 0.02126 -0.01216 81 6D+1 0.00000 0.00000 -0.00057 0.00000 0.00000 82 6D-1 0.00855 0.00394 0.00000 -0.00755 0.01594 83 6D+2 0.00243 0.00885 0.00000 0.01207 0.01730 84 6D-2 0.00000 0.00000 0.00203 0.00000 0.00000 85 7 H 1S 0.00960 -0.03511 0.00000 -0.02070 0.01299 86 2S 1.55228 -1.39828 0.00000 -0.08450 0.38801 87 3PX 0.00000 0.00000 -0.02219 0.00000 0.00000 88 3PY -0.01900 0.00563 0.00000 -0.00526 0.00537 89 3PZ 0.00285 0.00521 0.00000 -0.01228 -0.00336 90 8 H 1S 0.00960 0.03511 0.00000 0.02070 0.01299 91 2S 1.55228 1.39828 0.00000 0.08450 0.38801 92 3PX 0.00000 0.00000 0.02219 0.00000 0.00000 93 3PY 0.01900 0.00563 0.00000 -0.00526 -0.00537 94 3PZ 0.00285 -0.00521 0.00000 0.01228 -0.00336 95 9 H 1S 0.00802 0.02839 0.00000 0.03481 0.05327 96 2S -0.94578 1.77640 0.00000 0.76074 -0.51918 97 3PX 0.00000 0.00000 0.02203 0.00000 0.00000 98 3PY 0.01207 -0.00217 0.00000 -0.00972 -0.01734 99 3PZ 0.00913 -0.00673 0.00000 0.01808 0.02101 100 10 H 1S 0.00802 -0.02839 0.00000 -0.03481 0.05327 101 2S -0.94578 -1.77640 0.00000 -0.76074 -0.51918 102 3PX 0.00000 0.00000 -0.02203 0.00000 0.00000 103 3PY -0.01207 -0.00217 0.00000 -0.00972 0.01734 104 3PZ 0.00913 0.00673 0.00000 -0.01808 0.02101 31 32 33 34 35 (A1)--V (B2)--V (B2)--V (A1)--V (A1)--V Eigenvalues -- 0.44228 0.46959 0.59200 0.60837 0.63212 1 1 C 1S -0.03679 0.01669 -0.09737 -0.02227 0.03763 2 2S 0.00474 -0.01349 0.15363 -0.23213 -0.12651 3 3S 2.10134 -1.26062 3.77405 0.94322 -0.54285 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 5 4PY 0.00329 0.16445 0.03138 -0.00508 -0.34765 6 4PZ -0.09158 -0.05468 -0.12280 0.15590 0.26790 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 5PY 0.85817 2.59884 -2.85359 0.47156 0.40101 9 5PZ -1.16763 -1.18455 -1.43211 -0.44879 0.21269 10 6D 0 0.02377 -0.01689 -0.01541 -0.11611 0.01916 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 6D-1 0.05357 -0.01369 -0.00627 -0.13131 0.04046 13 6D+2 -0.01561 0.01241 -0.03043 0.07205 -0.02880 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 C 1S -0.03679 -0.01669 0.09737 -0.02227 0.03763 16 2S 0.00474 0.01349 -0.15363 -0.23213 -0.12651 17 3S 2.10134 1.26062 -3.77405 0.94322 -0.54285 18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 4PY -0.00329 0.16445 0.03138 0.00508 0.34765 20 4PZ -0.09158 0.05468 0.12280 0.15590 0.26790 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 5PY -0.85817 2.59884 -2.85359 -0.47156 -0.40101 23 5PZ -1.16763 1.18455 1.43211 -0.44879 0.21269 24 6D 0 0.02377 0.01689 0.01541 -0.11611 0.01916 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 6D-1 -0.05357 -0.01369 -0.00627 0.13131 -0.04046 27 6D+2 -0.01561 -0.01241 0.03043 0.07205 -0.02880 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 3 C 1S 0.02943 0.02167 0.07903 -0.01167 -0.04795 30 2S -0.06036 -0.02696 0.11085 -0.23416 -0.05105 31 3S -0.99036 -1.46432 -2.85608 0.08494 0.69576 32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 4PY 0.09341 0.06984 0.00150 0.14819 -0.00622 34 4PZ -0.17074 -0.10768 -0.06135 -0.05109 -0.23021 35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 5PY 0.52247 -0.07776 1.97839 -0.07463 -0.64608 37 5PZ -2.00135 -1.18045 1.19389 -0.93869 0.83750 38 6D 0 -0.02753 0.05269 0.01094 0.03622 -0.09967 39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 40 6D-1 -0.00067 0.01303 -0.07191 0.08003 0.01486 41 6D+2 -0.01936 0.04325 -0.03027 0.14100 0.01669 42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 43 4 C 1S 0.02943 -0.02167 -0.07903 -0.01167 -0.04795 44 2S -0.06036 0.02696 -0.11085 -0.23416 -0.05105 45 3S -0.99036 1.46432 2.85608 0.08494 0.69576 46 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 4PY -0.09341 0.06984 0.00150 -0.14819 0.00622 48 4PZ -0.17074 0.10768 0.06135 -0.05109 -0.23021 49 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 5PY -0.52247 -0.07776 1.97839 0.07463 0.64608 51 5PZ -2.00135 1.18045 -1.19389 -0.93869 0.83750 52 6D 0 -0.02753 -0.05269 -0.01094 0.03622 -0.09967 53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 54 6D-1 0.00067 0.01303 -0.07191 -0.08003 -0.01486 55 6D+2 -0.01936 -0.04325 0.03027 0.14100 0.01669 56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 57 5 N 1S 0.03530 0.06066 -0.03108 0.02633 0.01895 58 2S -0.02815 -0.09251 -0.02922 -0.02060 -0.12655 59 3S -0.94651 -1.06189 1.43331 -0.75465 0.07656 60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 61 4PY -0.09673 0.22800 0.21633 -0.08137 0.06943 62 4PZ -0.01737 0.07790 0.05907 0.08054 -0.09979 63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 5PY -0.37632 0.45442 0.95385 -0.18882 0.00862 65 5PZ -0.13907 -0.00545 1.08576 -0.24815 -0.21414 66 6D 0 -0.01379 -0.02033 0.02166 -0.03769 0.03315 67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 68 6D-1 -0.01013 0.00853 0.02224 -0.02248 0.03468 69 6D+2 -0.00643 -0.02019 -0.03020 0.01521 0.01803 70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 71 6 N 1S 0.03530 -0.06066 0.03108 0.02633 0.01895 72 2S -0.02815 0.09251 0.02922 -0.02060 -0.12655 73 3S -0.94651 1.06189 -1.43331 -0.75465 0.07656 74 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4PY 0.09673 0.22800 0.21633 0.08137 -0.06943 76 4PZ -0.01737 -0.07790 -0.05907 0.08054 -0.09979 77 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 78 5PY 0.37632 0.45442 0.95385 0.18882 -0.00862 79 5PZ -0.13907 0.00545 -1.08576 -0.24815 -0.21414 80 6D 0 -0.01379 0.02033 -0.02166 -0.03769 0.03315 81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 82 6D-1 0.01013 0.00853 0.02224 0.02248 -0.03468 83 6D+2 -0.00643 0.02019 0.03020 0.01521 0.01803 84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 85 7 H 1S 0.07498 -0.21366 0.19197 -0.35051 -0.03305 86 2S -0.61894 0.10280 -0.50361 0.08558 0.21714 87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 88 3PY 0.01215 -0.03418 0.02047 -0.08000 -0.00880 89 3PZ -0.00800 0.00661 -0.03206 0.01778 0.03401 90 8 H 1S 0.07498 0.21366 -0.19197 -0.35051 -0.03305 91 2S -0.61894 -0.10280 0.50361 0.08558 0.21714 92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 93 3PY -0.01215 -0.03418 0.02047 0.08000 0.00880 94 3PZ -0.00800 -0.00661 0.03206 0.01778 0.03401 95 9 H 1S 0.21544 -0.09847 -0.10191 -0.42264 0.20706 96 2S 0.17164 -0.10382 1.11488 0.39057 -0.37930 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY 0.02730 -0.00524 0.00467 -0.04316 0.03885 99 3PZ 0.02138 -0.01620 -0.02933 -0.08298 0.02379 100 10 H 1S 0.21544 0.09847 0.10191 -0.42264 0.20706 101 2S 0.17164 0.10382 -1.11488 0.39057 -0.37930 102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 3PY -0.02730 -0.00524 0.00467 0.04316 -0.03885 104 3PZ 0.02138 0.01620 0.02933 -0.08298 0.02379 36 37 38 39 40 (B1)--V (B2)--V (A2)--V (B2)--V (A1)--V Eigenvalues -- 0.65544 0.67670 0.70742 0.71559 0.71566 1 1 C 1S 0.00000 0.04585 0.00000 -0.08334 -0.03626 2 2S 0.00000 -0.00542 0.00000 -0.01079 -0.36687 3 3S 0.00000 -2.87238 0.00000 1.11040 -0.23246 4 4PX 0.52278 0.00000 -0.33430 0.00000 0.00000 5 4PY 0.00000 -0.14395 0.00000 -0.25663 0.33712 6 4PZ 0.00000 0.04357 0.00000 0.29514 0.00107 7 5PX -0.41572 0.00000 0.38220 0.00000 0.00000 8 5PY 0.00000 -1.44045 0.00000 -0.56953 -0.63979 9 5PZ 0.00000 3.37109 0.00000 -0.99523 0.03309 10 6D 0 0.00000 -0.00719 0.00000 -0.05970 -0.09323 11 6D+1 -0.06869 0.00000 0.08773 0.00000 0.00000 12 6D-1 0.00000 0.03111 0.00000 -0.02176 0.08761 13 6D+2 0.00000 0.02901 0.00000 0.14358 0.13696 14 6D-2 -0.05117 0.00000 -0.04775 0.00000 0.00000 15 2 C 1S 0.00000 -0.04585 0.00000 0.08334 -0.03626 16 2S 0.00000 0.00542 0.00000 0.01079 -0.36687 17 3S 0.00000 2.87238 0.00000 -1.11040 -0.23246 18 4PX 0.52278 0.00000 0.33430 0.00000 0.00000 19 4PY 0.00000 -0.14395 0.00000 -0.25663 -0.33712 20 4PZ 0.00000 -0.04357 0.00000 -0.29514 0.00107 21 5PX -0.41572 0.00000 -0.38220 0.00000 0.00000 22 5PY 0.00000 -1.44045 0.00000 -0.56953 0.63979 23 5PZ 0.00000 -3.37109 0.00000 0.99523 0.03309 24 6D 0 0.00000 0.00719 0.00000 0.05970 -0.09323 25 6D+1 -0.06869 0.00000 -0.08773 0.00000 0.00000 26 6D-1 0.00000 0.03111 0.00000 -0.02176 -0.08761 27 6D+2 0.00000 -0.02901 0.00000 -0.14358 0.13696 28 6D-2 0.05117 0.00000 -0.04775 0.00000 0.00000 29 3 C 1S 0.00000 -0.07539 0.00000 -0.01442 0.03001 30 2S 0.00000 0.11369 0.00000 -0.28529 -0.22188 31 3S 0.00000 2.83806 0.00000 -0.11180 0.23790 32 4PX 0.43230 0.00000 -0.59478 0.00000 0.00000 33 4PY 0.00000 0.01367 0.00000 0.15661 0.02148 34 4PZ 0.00000 -0.02535 0.00000 -0.24456 -0.37696 35 5PX -0.36926 0.00000 0.68474 0.00000 0.00000 36 5PY 0.00000 -1.80882 0.00000 0.11061 0.05817 37 5PZ 0.00000 3.16755 0.00000 0.12040 0.90159 38 6D 0 0.00000 0.03662 0.00000 -0.02599 -0.00508 39 6D+1 0.03971 0.00000 -0.03469 0.00000 0.00000 40 6D-1 0.00000 -0.07488 0.00000 -0.00175 -0.07538 41 6D+2 0.00000 0.04937 0.00000 0.09967 -0.04248 42 6D-2 -0.04070 0.00000 0.08124 0.00000 0.00000 43 4 C 1S 0.00000 0.07539 0.00000 0.01442 0.03001 44 2S 0.00000 -0.11369 0.00000 0.28529 -0.22188 45 3S 0.00000 -2.83806 0.00000 0.11180 0.23790 46 4PX 0.43230 0.00000 0.59478 0.00000 0.00000 47 4PY 0.00000 0.01367 0.00000 0.15661 -0.02148 48 4PZ 0.00000 0.02535 0.00000 0.24456 -0.37696 49 5PX -0.36926 0.00000 -0.68474 0.00000 0.00000 50 5PY 0.00000 -1.80882 0.00000 0.11061 -0.05817 51 5PZ 0.00000 -3.16755 0.00000 -0.12040 0.90159 52 6D 0 0.00000 -0.03662 0.00000 0.02599 -0.00508 53 6D+1 0.03971 0.00000 0.03469 0.00000 0.00000 54 6D-1 0.00000 -0.07488 0.00000 -0.00175 0.07538 55 6D+2 0.00000 -0.04937 0.00000 -0.09967 -0.04248 56 6D-2 0.04070 0.00000 0.08124 0.00000 0.00000 57 5 N 1S 0.00000 0.05705 0.00000 -0.00704 -0.00344 58 2S 0.00000 -0.11869 0.00000 -0.02344 -0.00909 59 3S 0.00000 -0.79469 0.00000 0.34020 0.43420 60 4PX 0.06427 0.00000 0.00094 0.00000 0.00000 61 4PY 0.00000 0.30604 0.00000 -0.06620 0.05475 62 4PZ 0.00000 -0.13876 0.00000 -0.05762 -0.08147 63 5PX 0.04575 0.00000 -0.10172 0.00000 0.00000 64 5PY 0.00000 1.71422 0.00000 -0.27095 0.07441 65 5PZ 0.00000 -0.00029 0.00000 -0.01958 0.03578 66 6D 0 0.00000 0.00837 0.00000 -0.00690 0.02811 67 6D+1 0.01649 0.00000 -0.03601 0.00000 0.00000 68 6D-1 0.00000 0.02646 0.00000 0.01149 0.02601 69 6D+2 0.00000 -0.01686 0.00000 0.00079 -0.00749 70 6D-2 0.01275 0.00000 -0.00457 0.00000 0.00000 71 6 N 1S 0.00000 -0.05705 0.00000 0.00704 -0.00344 72 2S 0.00000 0.11869 0.00000 0.02344 -0.00909 73 3S 0.00000 0.79469 0.00000 -0.34020 0.43420 74 4PX 0.06427 0.00000 -0.00094 0.00000 0.00000 75 4PY 0.00000 0.30604 0.00000 -0.06620 -0.05475 76 4PZ 0.00000 0.13876 0.00000 0.05762 -0.08147 77 5PX 0.04575 0.00000 0.10172 0.00000 0.00000 78 5PY 0.00000 1.71422 0.00000 -0.27095 -0.07441 79 5PZ 0.00000 0.00029 0.00000 0.01958 0.03578 80 6D 0 0.00000 -0.00837 0.00000 0.00690 0.02811 81 6D+1 0.01649 0.00000 0.03601 0.00000 0.00000 82 6D-1 0.00000 0.02646 0.00000 0.01149 -0.02601 83 6D+2 0.00000 0.01686 0.00000 -0.00079 -0.00749 84 6D-2 -0.01275 0.00000 -0.00457 0.00000 0.00000 85 7 H 1S 0.00000 -0.15478 0.00000 -0.16841 0.28039 86 2S 0.00000 1.15447 0.00000 0.00866 -0.19947 87 3PX 0.01707 0.00000 -0.00355 0.00000 0.00000 88 3PY 0.00000 -0.05451 0.00000 -0.04869 0.05046 89 3PZ 0.00000 -0.00340 0.00000 0.00969 -0.03317 90 8 H 1S 0.00000 0.15478 0.00000 0.16841 0.28039 91 2S 0.00000 -1.15447 0.00000 -0.00866 -0.19947 92 3PX 0.01707 0.00000 0.00355 0.00000 0.00000 93 3PY 0.00000 -0.05451 0.00000 -0.04869 -0.05046 94 3PZ 0.00000 0.00340 0.00000 -0.00969 -0.03317 95 9 H 1S 0.00000 0.06171 0.00000 -0.39231 -0.10459 96 2S 0.00000 -0.86337 0.00000 0.75243 0.02687 97 3PX 0.01026 0.00000 0.00399 0.00000 0.00000 98 3PY 0.00000 0.00715 0.00000 -0.08550 -0.00549 99 3PZ 0.00000 0.01884 0.00000 -0.07283 -0.04866 100 10 H 1S 0.00000 -0.06171 0.00000 0.39231 -0.10459 101 2S 0.00000 0.86337 0.00000 -0.75243 0.02687 102 3PX 0.01026 0.00000 -0.00399 0.00000 0.00000 103 3PY 0.00000 0.00715 0.00000 -0.08550 0.00549 104 3PZ 0.00000 -0.01884 0.00000 0.07283 -0.04866 41 42 43 44 45 (B1)--V (A1)--V (B2)--V (A2)--V (A1)--V Eigenvalues -- 0.74767 0.75879 0.81035 0.82663 0.84774 1 1 C 1S 0.00000 -0.01255 0.00399 0.00000 0.01548 2 2S 0.00000 0.17164 0.00989 0.00000 -0.15568 3 3S 0.00000 0.04703 -1.82362 0.00000 -0.60234 4 4PX 0.42664 0.00000 0.00000 -0.65717 0.00000 5 4PY 0.00000 0.03740 -0.28962 0.00000 -0.10008 6 4PZ 0.00000 -0.05009 -0.16482 0.00000 -0.42348 7 5PX -0.64666 0.00000 0.00000 1.41153 0.00000 8 5PY 0.00000 -0.14776 2.62156 0.00000 0.13373 9 5PZ 0.00000 -0.21569 0.18936 0.00000 1.64875 10 6D 0 0.00000 0.01899 0.11726 0.00000 -0.04744 11 6D+1 0.00188 0.00000 0.00000 -0.02180 0.00000 12 6D-1 0.00000 -0.01988 0.07543 0.00000 0.20268 13 6D+2 0.00000 0.00994 0.15903 0.00000 0.00690 14 6D-2 -0.10792 0.00000 0.00000 -0.04684 0.00000 15 2 C 1S 0.00000 -0.01255 -0.00399 0.00000 0.01548 16 2S 0.00000 0.17164 -0.00989 0.00000 -0.15568 17 3S 0.00000 0.04703 1.82362 0.00000 -0.60234 18 4PX 0.42664 0.00000 0.00000 0.65717 0.00000 19 4PY 0.00000 -0.03740 -0.28962 0.00000 0.10008 20 4PZ 0.00000 -0.05009 0.16482 0.00000 -0.42348 21 5PX -0.64666 0.00000 0.00000 -1.41153 0.00000 22 5PY 0.00000 0.14776 2.62156 0.00000 -0.13373 23 5PZ 0.00000 -0.21569 -0.18936 0.00000 1.64875 24 6D 0 0.00000 0.01899 -0.11726 0.00000 -0.04744 25 6D+1 0.00188 0.00000 0.00000 0.02180 0.00000 26 6D-1 0.00000 0.01988 0.07543 0.00000 -0.20268 27 6D+2 0.00000 0.00994 -0.15903 0.00000 0.00690 28 6D-2 0.10792 0.00000 0.00000 -0.04684 0.00000 29 3 C 1S 0.00000 -0.03285 0.00912 0.00000 -0.01117 30 2S 0.00000 0.53987 -0.07110 0.00000 -0.06241 31 3S 0.00000 -0.62581 -0.04670 0.00000 1.05841 32 4PX -0.55225 0.00000 0.00000 0.38137 0.00000 33 4PY 0.00000 -0.30880 -0.33728 0.00000 0.38201 34 4PZ 0.00000 -0.38717 -0.28196 0.00000 -0.10609 35 5PX 0.84511 0.00000 0.00000 -0.82930 0.00000 36 5PY 0.00000 0.64009 0.40948 0.00000 -1.33734 37 5PZ 0.00000 0.12124 -0.28087 0.00000 0.89778 38 6D 0 0.00000 0.00115 -0.14510 0.00000 0.12516 39 6D+1 0.05734 0.00000 0.00000 -0.07459 0.00000 40 6D-1 0.00000 -0.10202 -0.12987 0.00000 -0.08591 41 6D+2 0.00000 0.09503 -0.09661 0.00000 0.08725 42 6D-2 -0.00654 0.00000 0.00000 0.01690 0.00000 43 4 C 1S 0.00000 -0.03285 -0.00912 0.00000 -0.01117 44 2S 0.00000 0.53987 0.07110 0.00000 -0.06241 45 3S 0.00000 -0.62581 0.04670 0.00000 1.05841 46 4PX -0.55225 0.00000 0.00000 -0.38137 0.00000 47 4PY 0.00000 0.30880 -0.33728 0.00000 -0.38201 48 4PZ 0.00000 -0.38717 0.28196 0.00000 -0.10609 49 5PX 0.84511 0.00000 0.00000 0.82930 0.00000 50 5PY 0.00000 -0.64009 0.40948 0.00000 1.33734 51 5PZ 0.00000 0.12124 0.28087 0.00000 0.89778 52 6D 0 0.00000 0.00115 0.14510 0.00000 0.12516 53 6D+1 0.05734 0.00000 0.00000 0.07459 0.00000 54 6D-1 0.00000 0.10202 -0.12987 0.00000 0.08591 55 6D+2 0.00000 0.09503 0.09661 0.00000 0.08725 56 6D-2 0.00654 0.00000 0.00000 0.01690 0.00000 57 5 N 1S 0.00000 0.02443 0.02545 0.00000 -0.00361 58 2S 0.00000 0.03271 -0.13233 0.00000 0.09847 59 3S 0.00000 0.10612 0.15252 0.00000 -0.13649 60 4PX -0.10387 0.00000 0.00000 0.06106 0.00000 61 4PY 0.00000 -0.19958 0.03036 0.00000 -0.05558 62 4PZ 0.00000 -0.11154 -0.16830 0.00000 -0.00015 63 5PX -0.05194 0.00000 0.00000 0.05393 0.00000 64 5PY 0.00000 -0.10947 -0.10506 0.00000 0.18570 65 5PZ 0.00000 0.03596 -0.03708 0.00000 -0.03388 66 6D 0 0.00000 0.04714 0.03451 0.00000 -0.04922 67 6D+1 -0.03339 0.00000 0.00000 0.02768 0.00000 68 6D-1 0.00000 0.12160 0.02135 0.00000 0.02205 69 6D+2 0.00000 -0.05348 -0.03111 0.00000 -0.01089 70 6D-2 -0.00719 0.00000 0.00000 0.00279 0.00000 71 6 N 1S 0.00000 0.02443 -0.02545 0.00000 -0.00361 72 2S 0.00000 0.03271 0.13233 0.00000 0.09847 73 3S 0.00000 0.10612 -0.15252 0.00000 -0.13649 74 4PX -0.10387 0.00000 0.00000 -0.06106 0.00000 75 4PY 0.00000 0.19958 0.03036 0.00000 0.05558 76 4PZ 0.00000 -0.11154 0.16830 0.00000 -0.00015 77 5PX -0.05194 0.00000 0.00000 -0.05393 0.00000 78 5PY 0.00000 0.10947 -0.10506 0.00000 -0.18570 79 5PZ 0.00000 0.03596 0.03708 0.00000 -0.03388 80 6D 0 0.00000 0.04714 -0.03451 0.00000 -0.04922 81 6D+1 -0.03339 0.00000 0.00000 -0.02768 0.00000 82 6D-1 0.00000 -0.12160 0.02135 0.00000 -0.02205 83 6D+2 0.00000 -0.05348 0.03111 0.00000 -0.01089 84 6D-2 0.00719 0.00000 0.00000 0.00279 0.00000 85 7 H 1S 0.00000 -0.26238 0.21936 0.00000 -0.24217 86 2S 0.00000 0.08744 -0.78108 0.00000 1.01199 87 3PX -0.01341 0.00000 0.00000 0.00212 0.00000 88 3PY 0.00000 -0.04288 0.12669 0.00000 -0.12716 89 3PZ 0.00000 -0.05793 -0.01510 0.00000 0.00795 90 8 H 1S 0.00000 -0.26238 -0.21936 0.00000 -0.24217 91 2S 0.00000 0.08744 0.78108 0.00000 1.01199 92 3PX -0.01341 0.00000 0.00000 -0.00212 0.00000 93 3PY 0.00000 0.04288 0.12669 0.00000 0.12716 94 3PZ 0.00000 -0.05793 0.01510 0.00000 0.00795 95 9 H 1S 0.00000 -0.06339 0.04206 0.00000 0.10531 96 2S 0.00000 0.17722 -0.94491 0.00000 -1.20826 97 3PX -0.00918 0.00000 0.00000 0.00518 0.00000 98 3PY 0.00000 0.00231 0.05552 0.00000 0.06292 99 3PZ 0.00000 -0.02135 0.04824 0.00000 0.12587 100 10 H 1S 0.00000 -0.06339 -0.04206 0.00000 0.10531 101 2S 0.00000 0.17722 0.94491 0.00000 -1.20826 102 3PX -0.00918 0.00000 0.00000 -0.00518 0.00000 103 3PY 0.00000 -0.00231 0.05552 0.00000 -0.06292 104 3PZ 0.00000 -0.02135 -0.04824 0.00000 0.12587 46 47 48 49 50 (A1)--V (B2)--V (B2)--V (A1)--V (B2)--V Eigenvalues -- 0.91639 0.92924 0.95512 0.96460 1.02732 1 1 C 1S 0.00253 0.00615 -0.02118 -0.00490 -0.00412 2 2S -0.36487 -0.10207 -0.09568 -0.49706 -0.23588 3 3S 0.76647 0.88127 -1.08945 1.73169 2.56580 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 5 4PY 0.01323 -0.17468 -0.40594 -0.21235 0.00551 6 4PZ 0.14623 0.31922 -0.42647 -0.26600 -0.08242 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 5PY -0.28170 -0.28709 1.46379 0.72345 -1.23228 9 5PZ -0.70042 -0.82063 2.31774 0.60139 -0.27087 10 6D 0 0.10460 0.09537 0.01587 0.04600 0.00378 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 6D-1 -0.01200 -0.07044 -0.00397 0.07877 0.04974 13 6D+2 0.03289 0.00964 0.12106 0.01028 -0.02908 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 C 1S 0.00253 -0.00615 0.02118 -0.00490 0.00412 16 2S -0.36487 0.10207 0.09568 -0.49706 0.23588 17 3S 0.76647 -0.88127 1.08945 1.73169 -2.56580 18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 4PY -0.01323 -0.17468 -0.40594 0.21235 0.00551 20 4PZ 0.14623 -0.31922 0.42647 -0.26600 0.08242 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 5PY 0.28170 -0.28709 1.46379 -0.72345 -1.23228 23 5PZ -0.70042 0.82063 -2.31774 0.60139 0.27087 24 6D 0 0.10460 -0.09537 -0.01587 0.04600 -0.00378 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 6D-1 0.01200 -0.07044 -0.00397 -0.07877 0.04974 27 6D+2 0.03289 -0.00964 -0.12106 0.01028 0.02908 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 3 C 1S -0.02054 0.00427 0.02612 -0.00600 -0.00520 30 2S -0.19653 -0.22776 -0.25243 -0.46337 -0.60866 31 3S -1.01460 0.10451 1.26386 1.32347 0.33970 32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 4PY -0.07438 -0.31685 0.35434 -0.41144 -0.11769 34 4PZ 0.19407 0.36720 0.18315 0.01932 0.22358 35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 5PY 1.18696 1.17389 -1.35781 0.85295 2.01748 37 5PZ 0.10474 -0.27259 -0.07217 -0.64572 -0.48877 38 6D 0 -0.15561 -0.10300 0.06223 -0.08508 0.04833 39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 40 6D-1 -0.09289 0.18652 0.03587 0.02318 -0.07559 41 6D+2 0.10435 -0.08655 -0.05044 -0.11130 0.17785 42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 43 4 C 1S -0.02054 -0.00427 -0.02612 -0.00600 0.00520 44 2S -0.19653 0.22776 0.25243 -0.46337 0.60866 45 3S -1.01460 -0.10451 -1.26386 1.32347 -0.33970 46 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 4PY 0.07438 -0.31685 0.35434 0.41144 -0.11769 48 4PZ 0.19407 -0.36720 -0.18315 0.01932 -0.22358 49 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 5PY -1.18696 1.17389 -1.35781 -0.85295 2.01748 51 5PZ 0.10474 0.27259 0.07217 -0.64572 0.48877 52 6D 0 -0.15561 0.10300 -0.06223 -0.08508 -0.04833 53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 54 6D-1 0.09289 0.18652 0.03587 -0.02318 -0.07559 55 6D+2 0.10435 0.08655 0.05044 -0.11130 -0.17785 56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 57 5 N 1S -0.03087 0.02201 -0.01789 0.00574 -0.04694 58 2S 0.12776 -0.04016 0.17236 -0.04838 0.02305 59 3S 0.89476 -0.53598 -0.84768 -0.31021 1.58196 60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 61 4PY -0.07611 0.12909 -0.02975 -0.02637 0.24730 62 4PZ -0.45705 0.27832 0.27660 0.12508 -0.26862 63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 5PY 0.35391 0.65680 0.24903 -0.24939 -1.34906 65 5PZ 0.93600 -0.21926 -0.19849 -0.13338 1.06373 66 6D 0 -0.00783 -0.00819 -0.04353 0.00992 -0.06381 67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 68 6D-1 0.03607 -0.02828 -0.01753 -0.01920 -0.01963 69 6D+2 -0.04046 0.01525 0.03610 0.00498 -0.03469 70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 71 6 N 1S -0.03087 -0.02201 0.01789 0.00574 0.04694 72 2S 0.12776 0.04016 -0.17236 -0.04838 -0.02305 73 3S 0.89476 0.53598 0.84768 -0.31021 -1.58196 74 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4PY 0.07611 0.12909 -0.02975 0.02637 0.24730 76 4PZ -0.45705 -0.27832 -0.27660 0.12508 0.26862 77 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 78 5PY -0.35391 0.65680 0.24903 0.24939 -1.34906 79 5PZ 0.93600 0.21926 0.19849 -0.13338 -1.06373 80 6D 0 -0.00783 0.00819 0.04353 0.00992 0.06381 81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 82 6D-1 -0.03607 -0.02828 -0.01753 0.01920 -0.01963 83 6D+2 -0.04046 -0.01525 -0.03610 0.00498 0.03469 84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 85 7 H 1S -0.19618 -0.04526 0.01012 -0.05541 -0.32987 86 2S -0.44607 -0.97126 0.51842 -1.07473 -0.95730 87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 88 3PY -0.00098 0.12191 -0.03390 0.16963 0.03715 89 3PZ -0.01627 0.05644 0.03435 0.00819 0.01725 90 8 H 1S -0.19618 0.04526 -0.01012 -0.05541 0.32987 91 2S -0.44607 0.97126 -0.51842 -1.07473 0.95730 92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 93 3PY 0.00098 0.12191 -0.03390 -0.16963 0.03715 94 3PZ -0.01627 -0.05644 -0.03435 0.00819 -0.01725 95 9 H 1S 0.14555 -0.06017 -0.14164 -0.21350 0.06716 96 2S 0.12024 0.39258 -1.42352 -0.89465 0.04352 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY 0.00218 -0.06648 0.03615 0.07051 0.02860 99 3PZ 0.03590 0.00077 0.11657 0.10696 0.06666 100 10 H 1S 0.14555 0.06017 0.14164 -0.21350 -0.06716 101 2S 0.12024 -0.39258 1.42352 -0.89465 -0.04352 102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 3PY -0.00218 -0.06648 0.03615 -0.07051 0.02860 104 3PZ 0.03590 -0.00077 -0.11657 0.10696 -0.06666 51 52 53 54 55 (B1)--V (B2)--V (B1)--V (A1)--V (A2)--V Eigenvalues -- 1.03580 1.07831 1.08743 1.11105 1.17379 1 1 C 1S 0.00000 0.00116 0.00000 0.01850 0.00000 2 2S 0.00000 -0.40017 0.00000 0.78027 0.00000 3 3S 0.00000 0.32481 0.00000 -2.62878 0.00000 4 4PX -0.15390 0.00000 0.09875 0.00000 -0.03982 5 4PY 0.00000 0.35294 0.00000 0.07115 0.00000 6 4PZ 0.00000 -0.21674 0.00000 -0.05018 0.00000 7 5PX 0.17186 0.00000 -0.00335 0.00000 0.30171 8 5PY 0.00000 -2.51522 0.00000 -0.75937 0.00000 9 5PZ 0.00000 2.99169 0.00000 0.79743 0.00000 10 6D 0 0.00000 -0.26059 0.00000 -0.09536 0.00000 11 6D+1 -0.22926 0.00000 0.25266 0.00000 0.05363 12 6D-1 0.00000 0.05958 0.00000 0.11006 0.00000 13 6D+2 0.00000 -0.07634 0.00000 -0.08919 0.00000 14 6D-2 -0.10804 0.00000 0.12563 0.00000 -0.01460 15 2 C 1S 0.00000 -0.00116 0.00000 0.01850 0.00000 16 2S 0.00000 0.40017 0.00000 0.78027 0.00000 17 3S 0.00000 -0.32481 0.00000 -2.62878 0.00000 18 4PX -0.15390 0.00000 0.09875 0.00000 0.03982 19 4PY 0.00000 0.35294 0.00000 -0.07115 0.00000 20 4PZ 0.00000 0.21674 0.00000 -0.05018 0.00000 21 5PX 0.17186 0.00000 -0.00335 0.00000 -0.30171 22 5PY 0.00000 -2.51522 0.00000 0.75937 0.00000 23 5PZ 0.00000 -2.99169 0.00000 0.79743 0.00000 24 6D 0 0.00000 0.26059 0.00000 -0.09536 0.00000 25 6D+1 -0.22926 0.00000 0.25266 0.00000 -0.05363 26 6D-1 0.00000 0.05958 0.00000 -0.11006 0.00000 27 6D+2 0.00000 0.07634 0.00000 -0.08919 0.00000 28 6D-2 0.10804 0.00000 -0.12563 0.00000 -0.01460 29 3 C 1S 0.00000 -0.01424 0.00000 -0.02108 0.00000 30 2S 0.00000 -0.60927 0.00000 -0.82801 0.00000 31 3S 0.00000 4.71745 0.00000 3.39454 0.00000 32 4PX 0.08753 0.00000 0.13061 0.00000 0.08613 33 4PY 0.00000 -0.12902 0.00000 -0.08710 0.00000 34 4PZ 0.00000 -0.29057 0.00000 -0.10928 0.00000 35 5PX -0.35882 0.00000 -0.29534 0.00000 -0.55259 36 5PY 0.00000 -1.14352 0.00000 0.09737 0.00000 37 5PZ 0.00000 1.53981 0.00000 0.67321 0.00000 38 6D 0 0.00000 0.06909 0.00000 0.12438 0.00000 39 6D+1 0.08167 0.00000 0.04915 0.00000 0.00626 40 6D-1 0.00000 0.02295 0.00000 -0.09261 0.00000 41 6D+2 0.00000 -0.04958 0.00000 0.07121 0.00000 42 6D-2 -0.20208 0.00000 0.25107 0.00000 0.08170 43 4 C 1S 0.00000 0.01424 0.00000 -0.02108 0.00000 44 2S 0.00000 0.60927 0.00000 -0.82801 0.00000 45 3S 0.00000 -4.71745 0.00000 3.39454 0.00000 46 4PX 0.08753 0.00000 0.13061 0.00000 -0.08613 47 4PY 0.00000 -0.12902 0.00000 0.08710 0.00000 48 4PZ 0.00000 0.29057 0.00000 -0.10928 0.00000 49 5PX -0.35882 0.00000 -0.29534 0.00000 0.55259 50 5PY 0.00000 -1.14352 0.00000 -0.09737 0.00000 51 5PZ 0.00000 -1.53981 0.00000 0.67321 0.00000 52 6D 0 0.00000 -0.06909 0.00000 0.12438 0.00000 53 6D+1 0.08167 0.00000 0.04915 0.00000 -0.00626 54 6D-1 0.00000 0.02295 0.00000 0.09261 0.00000 55 6D+2 0.00000 0.04958 0.00000 0.07121 0.00000 56 6D-2 0.20208 0.00000 -0.25107 0.00000 0.08170 57 5 N 1S 0.00000 0.03426 0.00000 -0.00155 0.00000 58 2S 0.00000 -0.04475 0.00000 0.01750 0.00000 59 3S 0.00000 -0.81474 0.00000 -0.52761 0.00000 60 4PX -0.52514 0.00000 -0.46195 0.00000 -0.70634 61 4PY 0.00000 0.06388 0.00000 0.18785 0.00000 62 4PZ 0.00000 0.19153 0.00000 -0.12563 0.00000 63 5PX 0.53573 0.00000 0.56660 0.00000 1.29700 64 5PY 0.00000 0.01130 0.00000 -0.50750 0.00000 65 5PZ 0.00000 -1.14646 0.00000 -0.02189 0.00000 66 6D 0 0.00000 -0.01203 0.00000 -0.05540 0.00000 67 6D+1 0.00457 0.00000 -0.05870 0.00000 -0.02651 68 6D-1 0.00000 0.00170 0.00000 0.03072 0.00000 69 6D+2 0.00000 0.00648 0.00000 0.07799 0.00000 70 6D-2 0.01398 0.00000 0.06400 0.00000 0.00406 71 6 N 1S 0.00000 -0.03426 0.00000 -0.00155 0.00000 72 2S 0.00000 0.04475 0.00000 0.01750 0.00000 73 3S 0.00000 0.81474 0.00000 -0.52761 0.00000 74 4PX -0.52514 0.00000 -0.46195 0.00000 0.70634 75 4PY 0.00000 0.06388 0.00000 -0.18785 0.00000 76 4PZ 0.00000 -0.19153 0.00000 -0.12563 0.00000 77 5PX 0.53573 0.00000 0.56660 0.00000 -1.29700 78 5PY 0.00000 0.01130 0.00000 0.50750 0.00000 79 5PZ 0.00000 1.14646 0.00000 -0.02189 0.00000 80 6D 0 0.00000 0.01203 0.00000 -0.05540 0.00000 81 6D+1 0.00457 0.00000 -0.05870 0.00000 0.02651 82 6D-1 0.00000 0.00170 0.00000 -0.03072 0.00000 83 6D+2 0.00000 -0.00648 0.00000 0.07799 0.00000 84 6D-2 -0.01398 0.00000 -0.06400 0.00000 0.00406 85 7 H 1S 0.00000 0.10900 0.00000 -0.20681 0.00000 86 2S 0.00000 -0.00633 0.00000 -0.49758 0.00000 87 3PX -0.10960 0.00000 0.07706 0.00000 -0.04111 88 3PY 0.00000 0.13095 0.00000 0.08832 0.00000 89 3PZ 0.00000 -0.00804 0.00000 0.01472 0.00000 90 8 H 1S 0.00000 -0.10900 0.00000 -0.20681 0.00000 91 2S 0.00000 0.00633 0.00000 -0.49758 0.00000 92 3PX -0.10960 0.00000 0.07706 0.00000 0.04111 93 3PY 0.00000 0.13095 0.00000 -0.08832 0.00000 94 3PZ 0.00000 0.00804 0.00000 0.01472 0.00000 95 9 H 1S 0.00000 -0.24690 0.00000 0.03534 0.00000 96 2S 0.00000 -0.42836 0.00000 0.24284 0.00000 97 3PX -0.09734 0.00000 0.13656 0.00000 0.07467 98 3PY 0.00000 0.02911 0.00000 -0.04498 0.00000 99 3PZ 0.00000 -0.00320 0.00000 -0.06966 0.00000 100 10 H 1S 0.00000 0.24690 0.00000 0.03534 0.00000 101 2S 0.00000 0.42836 0.00000 0.24284 0.00000 102 3PX -0.09734 0.00000 0.13656 0.00000 -0.07467 103 3PY 0.00000 0.02911 0.00000 0.04498 0.00000 104 3PZ 0.00000 0.00320 0.00000 -0.06966 0.00000 56 57 58 59 60 (B1)--V (A1)--V (B2)--V (A2)--V (B2)--V Eigenvalues -- 1.17690 1.20570 1.21280 1.24574 1.27792 1 1 C 1S 0.00000 -0.01173 -0.01773 0.00000 -0.01020 2 2S 0.00000 -0.07584 -0.26145 0.00000 -0.78456 3 3S 0.00000 1.91090 2.98349 0.00000 1.95076 4 4PX 0.05869 0.00000 0.00000 0.14108 0.00000 5 4PY 0.00000 -0.17699 0.03156 0.00000 0.02288 6 4PZ 0.00000 -0.13973 -0.16890 0.00000 0.11048 7 5PX -0.02831 0.00000 0.00000 -0.17653 0.00000 8 5PY 0.00000 1.66798 -2.13489 0.00000 1.49598 9 5PZ 0.00000 0.68755 1.16367 0.00000 0.79015 10 6D 0 0.00000 -0.00965 0.01523 0.00000 -0.07077 11 6D+1 -0.15591 0.00000 0.00000 0.24978 0.00000 12 6D-1 0.00000 -0.07293 -0.05854 0.00000 -0.15423 13 6D+2 0.00000 -0.05454 -0.08359 0.00000 -0.01342 14 6D-2 0.40182 0.00000 0.00000 0.06929 0.00000 15 2 C 1S 0.00000 -0.01173 0.01773 0.00000 0.01020 16 2S 0.00000 -0.07584 0.26145 0.00000 0.78456 17 3S 0.00000 1.91090 -2.98349 0.00000 -1.95076 18 4PX 0.05869 0.00000 0.00000 -0.14108 0.00000 19 4PY 0.00000 0.17699 0.03156 0.00000 0.02288 20 4PZ 0.00000 -0.13973 0.16890 0.00000 -0.11048 21 5PX -0.02831 0.00000 0.00000 0.17653 0.00000 22 5PY 0.00000 -1.66798 -2.13489 0.00000 1.49598 23 5PZ 0.00000 0.68755 -1.16367 0.00000 -0.79015 24 6D 0 0.00000 -0.00965 -0.01523 0.00000 0.07077 25 6D+1 -0.15591 0.00000 0.00000 -0.24978 0.00000 26 6D-1 0.00000 0.07293 -0.05854 0.00000 -0.15423 27 6D+2 0.00000 -0.05454 0.08359 0.00000 0.01342 28 6D-2 -0.40182 0.00000 0.00000 0.06929 0.00000 29 3 C 1S 0.00000 0.01492 -0.00707 0.00000 0.00756 30 2S 0.00000 0.34043 0.28897 0.00000 0.54819 31 3S 0.00000 -1.24745 -0.24549 0.00000 -1.70753 32 4PX -0.09531 0.00000 0.00000 0.14102 0.00000 33 4PY 0.00000 0.06882 -0.28711 0.00000 -0.05638 34 4PZ 0.00000 0.00675 -0.09462 0.00000 0.22147 35 5PX 0.00143 0.00000 0.00000 -0.15254 0.00000 36 5PY 0.00000 -1.04724 2.24681 0.00000 -0.83150 37 5PZ 0.00000 -1.18594 1.18188 0.00000 -1.27263 38 6D 0 0.00000 -0.00656 -0.05017 0.00000 -0.06815 39 6D+1 0.33344 0.00000 0.00000 -0.14441 0.00000 40 6D-1 0.00000 -0.07968 -0.04413 0.00000 0.04354 41 6D+2 0.00000 -0.04067 -0.00588 0.00000 -0.04412 42 6D-2 -0.01172 0.00000 0.00000 0.36557 0.00000 43 4 C 1S 0.00000 0.01492 0.00707 0.00000 -0.00756 44 2S 0.00000 0.34043 -0.28897 0.00000 -0.54819 45 3S 0.00000 -1.24745 0.24549 0.00000 1.70753 46 4PX -0.09531 0.00000 0.00000 -0.14102 0.00000 47 4PY 0.00000 -0.06882 -0.28711 0.00000 -0.05638 48 4PZ 0.00000 0.00675 0.09462 0.00000 -0.22147 49 5PX 0.00143 0.00000 0.00000 0.15254 0.00000 50 5PY 0.00000 1.04724 2.24681 0.00000 -0.83150 51 5PZ 0.00000 -1.18594 -1.18188 0.00000 1.27263 52 6D 0 0.00000 -0.00656 0.05017 0.00000 0.06815 53 6D+1 0.33344 0.00000 0.00000 0.14441 0.00000 54 6D-1 0.00000 0.07968 -0.04413 0.00000 0.04354 55 6D+2 0.00000 -0.04067 0.00588 0.00000 0.04412 56 6D-2 0.01172 0.00000 0.00000 0.36557 0.00000 57 5 N 1S 0.00000 0.00051 -0.00651 0.00000 0.00434 58 2S 0.00000 -0.09353 0.09011 0.00000 0.06145 59 3S 0.00000 -0.62151 0.32674 0.00000 -0.38996 60 4PX 0.07516 0.00000 0.00000 0.11006 0.00000 61 4PY 0.00000 0.23291 -0.45433 0.00000 0.14980 62 4PZ 0.00000 -0.33799 -0.05269 0.00000 -0.23055 63 5PX 0.02733 0.00000 0.00000 -0.11592 0.00000 64 5PY 0.00000 -0.45354 1.20873 0.00000 -0.19489 65 5PZ 0.00000 0.29189 0.53569 0.00000 0.36654 66 6D 0 0.00000 -0.01238 0.09966 0.00000 0.00750 67 6D+1 -0.04637 0.00000 0.00000 -0.01596 0.00000 68 6D-1 0.00000 0.06910 0.02145 0.00000 -0.00448 69 6D+2 0.00000 0.08550 0.03298 0.00000 -0.01676 70 6D-2 -0.08826 0.00000 0.00000 0.03461 0.00000 71 6 N 1S 0.00000 0.00051 0.00651 0.00000 -0.00434 72 2S 0.00000 -0.09353 -0.09011 0.00000 -0.06145 73 3S 0.00000 -0.62151 -0.32674 0.00000 0.38996 74 4PX 0.07516 0.00000 0.00000 -0.11006 0.00000 75 4PY 0.00000 -0.23291 -0.45433 0.00000 0.14980 76 4PZ 0.00000 -0.33799 0.05269 0.00000 0.23055 77 5PX 0.02733 0.00000 0.00000 0.11592 0.00000 78 5PY 0.00000 0.45354 1.20873 0.00000 -0.19489 79 5PZ 0.00000 0.29189 -0.53569 0.00000 -0.36654 80 6D 0 0.00000 -0.01238 -0.09966 0.00000 -0.00750 81 6D+1 -0.04637 0.00000 0.00000 0.01596 0.00000 82 6D-1 0.00000 -0.06910 0.02145 0.00000 -0.00448 83 6D+2 0.00000 0.08550 -0.03298 0.00000 0.01676 84 6D-2 0.08826 0.00000 0.00000 0.03461 0.00000 85 7 H 1S 0.00000 0.38763 -0.65179 0.00000 0.42825 86 2S 0.00000 0.51060 -0.69893 0.00000 0.46584 87 3PX -0.06832 0.00000 0.00000 0.24725 0.00000 88 3PY 0.00000 -0.00970 -0.03646 0.00000 0.01095 89 3PZ 0.00000 -0.03563 -0.07175 0.00000 -0.04845 90 8 H 1S 0.00000 0.38763 0.65179 0.00000 -0.42825 91 2S 0.00000 0.51060 0.69893 0.00000 -0.46584 92 3PX -0.06832 0.00000 0.00000 -0.24725 0.00000 93 3PY 0.00000 0.00970 -0.03646 0.00000 0.01095 94 3PZ 0.00000 -0.03563 0.07175 0.00000 0.04845 95 9 H 1S 0.00000 -0.61003 -0.30322 0.00000 -0.66487 96 2S 0.00000 -0.68409 -0.27320 0.00000 -0.77737 97 3PX 0.06560 0.00000 0.00000 0.18168 0.00000 98 3PY 0.00000 0.05542 -0.03142 0.00000 -0.01371 99 3PZ 0.00000 -0.02382 0.05318 0.00000 -0.02771 100 10 H 1S 0.00000 -0.61003 0.30322 0.00000 0.66487 101 2S 0.00000 -0.68409 0.27320 0.00000 0.77737 102 3PX 0.06560 0.00000 0.00000 -0.18168 0.00000 103 3PY 0.00000 -0.05542 -0.03142 0.00000 -0.01371 104 3PZ 0.00000 -0.02382 -0.05318 0.00000 0.02771 61 62 63 64 65 (A1)--V (B1)--V (B2)--V (A2)--V (B2)--V Eigenvalues -- 1.28467 1.34715 1.40788 1.42471 1.49223 1 1 C 1S -0.00399 0.00000 -0.05091 0.00000 -0.07047 2 2S -0.31852 0.00000 -0.88392 0.00000 -0.68136 3 3S 1.68346 0.00000 5.45412 0.00000 7.50023 4 4PX 0.00000 -0.11256 0.00000 -0.12237 0.00000 5 4PY -0.01079 0.00000 0.06004 0.00000 -0.20518 6 4PZ 0.00976 0.00000 0.13965 0.00000 0.05774 7 5PX 0.00000 0.21799 0.00000 0.27706 0.00000 8 5PY -0.09084 0.00000 -3.18002 0.00000 -1.41590 9 5PZ -1.23927 0.00000 -3.11907 0.00000 -4.40477 10 6D 0 -0.03817 0.00000 -0.04714 0.00000 0.05360 11 6D+1 0.00000 -0.17822 0.00000 -0.20298 0.00000 12 6D-1 -0.07499 0.00000 0.13219 0.00000 0.11002 13 6D+2 0.17884 0.00000 -0.08123 0.00000 -0.06331 14 6D-2 0.00000 -0.16627 0.00000 0.14661 0.00000 15 2 C 1S -0.00399 0.00000 0.05091 0.00000 0.07047 16 2S -0.31852 0.00000 0.88392 0.00000 0.68136 17 3S 1.68346 0.00000 -5.45412 0.00000 -7.50023 18 4PX 0.00000 -0.11256 0.00000 0.12237 0.00000 19 4PY 0.01079 0.00000 0.06004 0.00000 -0.20518 20 4PZ 0.00976 0.00000 -0.13965 0.00000 -0.05774 21 5PX 0.00000 0.21799 0.00000 -0.27706 0.00000 22 5PY 0.09084 0.00000 -3.18002 0.00000 -1.41590 23 5PZ -1.23927 0.00000 3.11907 0.00000 4.40477 24 6D 0 -0.03817 0.00000 0.04714 0.00000 -0.05360 25 6D+1 0.00000 -0.17822 0.00000 0.20298 0.00000 26 6D-1 0.07499 0.00000 0.13219 0.00000 0.11002 27 6D+2 0.17884 0.00000 0.08123 0.00000 0.06331 28 6D-2 0.00000 0.16627 0.00000 0.14661 0.00000 29 3 C 1S 0.03356 0.00000 0.00546 0.00000 0.04528 30 2S 0.33782 0.00000 -0.16753 0.00000 0.65112 31 3S -1.13157 0.00000 -3.75130 0.00000 -3.57823 32 4PX 0.00000 0.04260 0.00000 0.00073 0.00000 33 4PY -0.08510 0.00000 0.15152 0.00000 -0.09410 34 4PZ 0.14920 0.00000 0.02555 0.00000 -0.22220 35 5PX 0.00000 -0.29474 0.00000 -0.44449 0.00000 36 5PY 1.15893 0.00000 0.83184 0.00000 2.81012 37 5PZ -1.55112 0.00000 1.42880 0.00000 -2.63686 38 6D 0 0.15649 0.00000 -0.23202 0.00000 0.12214 39 6D+1 0.00000 0.21646 0.00000 0.45020 0.00000 40 6D-1 0.16664 0.00000 0.03144 0.00000 0.28937 41 6D+2 0.24438 0.00000 0.08602 0.00000 0.05502 42 6D-2 0.00000 0.35047 0.00000 0.32906 0.00000 43 4 C 1S 0.03356 0.00000 -0.00546 0.00000 -0.04528 44 2S 0.33782 0.00000 0.16753 0.00000 -0.65112 45 3S -1.13157 0.00000 3.75130 0.00000 3.57823 46 4PX 0.00000 0.04260 0.00000 -0.00073 0.00000 47 4PY 0.08510 0.00000 0.15152 0.00000 -0.09410 48 4PZ 0.14920 0.00000 -0.02555 0.00000 0.22220 49 5PX 0.00000 -0.29474 0.00000 0.44449 0.00000 50 5PY -1.15893 0.00000 0.83184 0.00000 2.81012 51 5PZ -1.55112 0.00000 -1.42880 0.00000 2.63686 52 6D 0 0.15649 0.00000 0.23202 0.00000 -0.12214 53 6D+1 0.00000 0.21646 0.00000 -0.45020 0.00000 54 6D-1 -0.16664 0.00000 0.03144 0.00000 0.28937 55 6D+2 0.24438 0.00000 -0.08602 0.00000 -0.05502 56 6D-2 0.00000 -0.35047 0.00000 0.32906 0.00000 57 5 N 1S -0.01401 0.00000 -0.00205 0.00000 -0.00416 58 2S 0.37953 0.00000 0.27421 0.00000 0.27943 59 3S -1.08609 0.00000 -0.90617 0.00000 0.93537 60 4PX 0.00000 0.05626 0.00000 0.03806 0.00000 61 4PY 0.39303 0.00000 -0.27743 0.00000 0.29800 62 4PZ 0.05984 0.00000 -0.07206 0.00000 0.10416 63 5PX 0.00000 0.13847 0.00000 0.54149 0.00000 64 5PY -1.07986 0.00000 3.18207 0.00000 -2.44814 65 5PZ -0.06363 0.00000 1.23025 0.00000 -0.77442 66 6D 0 -0.02079 0.00000 0.06694 0.00000 0.05861 67 6D+1 0.00000 -0.15036 0.00000 -0.13700 0.00000 68 6D-1 0.07971 0.00000 -0.01853 0.00000 0.00881 69 6D+2 0.08448 0.00000 0.06716 0.00000 -0.10812 70 6D-2 0.00000 -0.07057 0.00000 -0.00653 0.00000 71 6 N 1S -0.01401 0.00000 0.00205 0.00000 0.00416 72 2S 0.37953 0.00000 -0.27421 0.00000 -0.27943 73 3S -1.08609 0.00000 0.90617 0.00000 -0.93537 74 4PX 0.00000 0.05626 0.00000 -0.03806 0.00000 75 4PY -0.39303 0.00000 -0.27743 0.00000 0.29800 76 4PZ 0.05984 0.00000 0.07206 0.00000 -0.10416 77 5PX 0.00000 0.13847 0.00000 -0.54149 0.00000 78 5PY 1.07986 0.00000 3.18207 0.00000 -2.44814 79 5PZ -0.06363 0.00000 -1.23025 0.00000 0.77442 80 6D 0 -0.02079 0.00000 -0.06694 0.00000 -0.05861 81 6D+1 0.00000 -0.15036 0.00000 0.13700 0.00000 82 6D-1 -0.07971 0.00000 -0.01853 0.00000 0.00881 83 6D+2 0.08448 0.00000 -0.06716 0.00000 0.10812 84 6D-2 0.00000 0.07057 0.00000 -0.00653 0.00000 85 7 H 1S 0.00069 0.00000 0.20633 0.00000 -0.33533 86 2S -0.35771 0.00000 0.12742 0.00000 -0.79528 87 3PX 0.00000 0.24535 0.00000 0.13217 0.00000 88 3PY -0.03594 0.00000 -0.02457 0.00000 -0.09370 89 3PZ 0.02313 0.00000 -0.05835 0.00000 -0.04752 90 8 H 1S 0.00069 0.00000 -0.20633 0.00000 0.33533 91 2S -0.35771 0.00000 -0.12742 0.00000 0.79528 92 3PX 0.00000 0.24535 0.00000 -0.13217 0.00000 93 3PY 0.03594 0.00000 -0.02457 0.00000 -0.09370 94 3PZ 0.02313 0.00000 0.05835 0.00000 0.04752 95 9 H 1S 0.38809 0.00000 0.52604 0.00000 0.33449 96 2S 0.31190 0.00000 1.03167 0.00000 1.02083 97 3PX 0.00000 -0.22976 0.00000 -0.17595 0.00000 98 3PY 0.04241 0.00000 0.10809 0.00000 0.13710 99 3PZ 0.09226 0.00000 0.09717 0.00000 0.14359 100 10 H 1S 0.38809 0.00000 -0.52604 0.00000 -0.33449 101 2S 0.31190 0.00000 -1.03167 0.00000 -1.02083 102 3PX 0.00000 -0.22976 0.00000 0.17595 0.00000 103 3PY -0.04241 0.00000 0.10809 0.00000 0.13710 104 3PZ 0.09226 0.00000 -0.09717 0.00000 -0.14359 66 67 68 69 70 (A1)--V (A1)--V (B1)--V (A2)--V (A1)--V Eigenvalues -- 1.55497 1.65050 1.70018 1.73165 1.73568 1 1 C 1S -0.04115 -0.00490 0.00000 0.00000 -0.00533 2 2S -0.47679 0.15089 0.00000 0.00000 -0.10159 3 3S 1.80223 0.47723 0.00000 0.00000 -0.07658 4 4PX 0.00000 0.00000 0.11037 0.18174 0.00000 5 4PY 0.17076 0.02255 0.00000 0.00000 -0.19567 6 4PZ 0.08111 -0.06320 0.00000 0.00000 0.13350 7 5PX 0.00000 0.00000 0.19457 0.94551 0.00000 8 5PY -0.29893 -0.32634 0.00000 0.00000 0.44067 9 5PZ -1.04090 -0.78328 0.00000 0.00000 -0.16302 10 6D 0 0.29499 0.12431 0.00000 0.00000 0.28935 11 6D+1 0.00000 0.00000 -0.33402 -0.19221 0.00000 12 6D-1 0.17378 0.02985 0.00000 0.00000 -0.21253 13 6D+2 -0.17594 0.24486 0.00000 0.00000 0.03846 14 6D-2 0.00000 0.00000 0.23081 -0.36783 0.00000 15 2 C 1S -0.04115 -0.00490 0.00000 0.00000 -0.00533 16 2S -0.47679 0.15089 0.00000 0.00000 -0.10159 17 3S 1.80223 0.47723 0.00000 0.00000 -0.07658 18 4PX 0.00000 0.00000 0.11037 -0.18174 0.00000 19 4PY -0.17076 -0.02255 0.00000 0.00000 0.19567 20 4PZ 0.08111 -0.06320 0.00000 0.00000 0.13350 21 5PX 0.00000 0.00000 0.19457 -0.94551 0.00000 22 5PY 0.29893 0.32634 0.00000 0.00000 -0.44067 23 5PZ -1.04090 -0.78328 0.00000 0.00000 -0.16302 24 6D 0 0.29499 0.12431 0.00000 0.00000 0.28935 25 6D+1 0.00000 0.00000 -0.33402 0.19221 0.00000 26 6D-1 -0.17378 -0.02985 0.00000 0.00000 0.21253 27 6D+2 -0.17594 0.24486 0.00000 0.00000 0.03846 28 6D-2 0.00000 0.00000 -0.23081 -0.36783 0.00000 29 3 C 1S -0.00432 0.02851 0.00000 0.00000 -0.00032 30 2S 0.03459 0.27729 0.00000 0.00000 -0.38939 31 3S -0.78882 -2.47665 0.00000 0.00000 0.14731 32 4PX 0.00000 0.00000 -0.11212 -0.02490 0.00000 33 4PY 0.02305 -0.00112 0.00000 0.00000 0.15013 34 4PZ 0.00318 0.06281 0.00000 0.00000 -0.12793 35 5PX 0.00000 0.00000 -0.20959 -0.52122 0.00000 36 5PY 1.97236 1.57250 0.00000 0.00000 -0.29023 37 5PZ -0.97649 0.69438 0.00000 0.00000 0.57942 38 6D 0 0.04177 -0.20597 0.00000 0.00000 0.10505 39 6D+1 0.00000 0.00000 -0.29420 -0.36408 0.00000 40 6D-1 0.10488 -0.22707 0.00000 0.00000 -0.29967 41 6D+2 -0.35937 0.18505 0.00000 0.00000 0.00581 42 6D-2 0.00000 0.00000 0.20788 0.10916 0.00000 43 4 C 1S -0.00432 0.02851 0.00000 0.00000 -0.00032 44 2S 0.03459 0.27729 0.00000 0.00000 -0.38939 45 3S -0.78882 -2.47665 0.00000 0.00000 0.14731 46 4PX 0.00000 0.00000 -0.11212 0.02490 0.00000 47 4PY -0.02305 0.00112 0.00000 0.00000 -0.15013 48 4PZ 0.00318 0.06281 0.00000 0.00000 -0.12793 49 5PX 0.00000 0.00000 -0.20959 0.52122 0.00000 50 5PY -1.97236 -1.57250 0.00000 0.00000 0.29023 51 5PZ -0.97649 0.69438 0.00000 0.00000 0.57942 52 6D 0 0.04177 -0.20597 0.00000 0.00000 0.10505 53 6D+1 0.00000 0.00000 -0.29420 0.36408 0.00000 54 6D-1 -0.10488 0.22707 0.00000 0.00000 0.29967 55 6D+2 -0.35937 0.18505 0.00000 0.00000 0.00581 56 6D-2 0.00000 0.00000 -0.20788 0.10916 0.00000 57 5 N 1S -0.01094 -0.03466 0.00000 0.00000 -0.00750 58 2S -0.22153 -0.97604 0.00000 0.00000 0.11636 59 3S 0.13022 2.77974 0.00000 0.00000 0.10047 60 4PX 0.00000 0.00000 0.04819 -0.10331 0.00000 61 4PY 0.24937 0.05987 0.00000 0.00000 0.12815 62 4PZ -0.06272 0.09806 0.00000 0.00000 0.21697 63 5PX 0.00000 0.00000 0.09235 0.16252 0.00000 64 5PY -0.74834 0.24125 0.00000 0.00000 -0.03141 65 5PZ 0.25231 0.87977 0.00000 0.00000 -0.14473 66 6D 0 0.07607 -0.08060 0.00000 0.00000 -0.02733 67 6D+1 0.00000 0.00000 -0.13962 0.02208 0.00000 68 6D-1 -0.01644 0.04147 0.00000 0.00000 -0.01462 69 6D+2 0.00844 0.23696 0.00000 0.00000 -0.05939 70 6D-2 0.00000 0.00000 0.45798 0.04276 0.00000 71 6 N 1S -0.01094 -0.03466 0.00000 0.00000 -0.00750 72 2S -0.22153 -0.97604 0.00000 0.00000 0.11636 73 3S 0.13022 2.77974 0.00000 0.00000 0.10047 74 4PX 0.00000 0.00000 0.04819 0.10331 0.00000 75 4PY -0.24937 -0.05987 0.00000 0.00000 -0.12815 76 4PZ -0.06272 0.09806 0.00000 0.00000 0.21697 77 5PX 0.00000 0.00000 0.09235 -0.16252 0.00000 78 5PY 0.74834 -0.24125 0.00000 0.00000 0.03141 79 5PZ 0.25231 0.87977 0.00000 0.00000 -0.14473 80 6D 0 0.07607 -0.08060 0.00000 0.00000 -0.02733 81 6D+1 0.00000 0.00000 -0.13962 -0.02208 0.00000 82 6D-1 0.01644 -0.04147 0.00000 0.00000 0.01462 83 6D+2 0.00844 0.23696 0.00000 0.00000 -0.05939 84 6D-2 0.00000 0.00000 -0.45798 0.04276 0.00000 85 7 H 1S -0.78386 -0.09018 0.00000 0.00000 0.08153 86 2S -0.64963 -0.32898 0.00000 0.00000 0.04469 87 3PX 0.00000 0.00000 -0.07556 0.24850 0.00000 88 3PY -0.13295 -0.06271 0.00000 0.00000 -0.02260 89 3PZ -0.00172 0.12868 0.00000 0.00000 -0.36327 90 8 H 1S -0.78386 -0.09018 0.00000 0.00000 0.08153 91 2S -0.64963 -0.32898 0.00000 0.00000 0.04469 92 3PX 0.00000 0.00000 -0.07556 -0.24850 0.00000 93 3PY 0.13295 0.06271 0.00000 0.00000 0.02260 94 3PZ -0.00172 0.12868 0.00000 0.00000 -0.36327 95 9 H 1S -0.23972 0.09800 0.00000 0.00000 -0.00091 96 2S 0.34418 0.28509 0.00000 0.00000 -0.05577 97 3PX 0.00000 0.00000 -0.09920 -0.47515 0.00000 98 3PY -0.02269 -0.08444 0.00000 0.00000 -0.22018 99 3PZ -0.02982 0.06170 0.00000 0.00000 0.16079 100 10 H 1S -0.23972 0.09800 0.00000 0.00000 -0.00091 101 2S 0.34418 0.28509 0.00000 0.00000 -0.05577 102 3PX 0.00000 0.00000 -0.09920 0.47515 0.00000 103 3PY 0.02269 0.08444 0.00000 0.00000 0.22018 104 3PZ -0.02982 0.06170 0.00000 0.00000 0.16079 71 72 73 74 75 (B2)--V (A1)--V (B1)--V (A1)--V (B2)--V Eigenvalues -- 1.82247 1.83826 1.85323 1.87829 1.91199 1 1 C 1S -0.02601 -0.01802 0.00000 -0.02803 -0.00222 2 2S 0.17539 0.05279 0.00000 -0.47097 0.18390 3 3S 2.18497 1.65845 0.00000 -0.25844 1.78510 4 4PX 0.00000 0.00000 0.00555 0.00000 0.00000 5 4PY 0.03169 -0.06665 0.00000 0.24837 -0.16340 6 4PZ -0.21910 -0.03880 0.00000 0.06891 0.01479 7 5PX 0.00000 0.00000 0.11174 0.00000 0.00000 8 5PY -0.53940 1.22347 0.00000 -1.09781 -1.31368 9 5PZ -0.25083 -0.39710 0.00000 -0.67553 0.09250 10 6D 0 -0.08153 0.22139 0.00000 -0.05834 -0.18839 11 6D+1 0.00000 0.00000 -0.42616 0.00000 0.00000 12 6D-1 0.09584 -0.08147 0.00000 -0.35270 -0.06937 13 6D+2 -0.08408 0.03707 0.00000 -0.27043 0.11091 14 6D-2 0.00000 0.00000 0.07680 0.00000 0.00000 15 2 C 1S 0.02601 -0.01802 0.00000 -0.02803 0.00222 16 2S -0.17539 0.05279 0.00000 -0.47097 -0.18390 17 3S -2.18497 1.65845 0.00000 -0.25844 -1.78510 18 4PX 0.00000 0.00000 0.00555 0.00000 0.00000 19 4PY 0.03169 0.06665 0.00000 -0.24837 -0.16340 20 4PZ 0.21910 -0.03880 0.00000 0.06891 -0.01479 21 5PX 0.00000 0.00000 0.11174 0.00000 0.00000 22 5PY -0.53940 -1.22347 0.00000 1.09781 -1.31368 23 5PZ 0.25083 -0.39710 0.00000 -0.67553 -0.09250 24 6D 0 0.08153 0.22139 0.00000 -0.05834 0.18839 25 6D+1 0.00000 0.00000 -0.42616 0.00000 0.00000 26 6D-1 0.09584 0.08147 0.00000 0.35270 -0.06937 27 6D+2 0.08408 0.03707 0.00000 -0.27043 -0.11091 28 6D-2 0.00000 0.00000 -0.07680 0.00000 0.00000 29 3 C 1S -0.00155 0.00437 0.00000 -0.01639 0.03647 30 2S 0.07828 -0.13603 0.00000 -0.19372 0.67572 31 3S -0.44110 -0.59736 0.00000 -0.50408 -1.60101 32 4PX 0.00000 0.00000 -0.16898 0.00000 0.00000 33 4PY -0.04653 0.04620 0.00000 -0.00285 -0.07760 34 4PZ -0.13340 -0.22434 0.00000 -0.20811 0.18794 35 5PX 0.00000 0.00000 -0.33040 0.00000 0.00000 36 5PY 0.40396 -0.60397 0.00000 0.89384 1.34578 37 5PZ -1.24640 -1.55311 0.00000 0.81609 0.49286 38 6D 0 -0.08631 0.17844 0.00000 0.28387 -0.01515 39 6D+1 0.00000 0.00000 -0.27094 0.00000 0.00000 40 6D-1 0.34335 0.20671 0.00000 -0.02364 -0.06156 41 6D+2 -0.17876 -0.09425 0.00000 -0.06985 0.48767 42 6D-2 0.00000 0.00000 -0.15561 0.00000 0.00000 43 4 C 1S 0.00155 0.00437 0.00000 -0.01639 -0.03647 44 2S -0.07828 -0.13603 0.00000 -0.19372 -0.67572 45 3S 0.44110 -0.59736 0.00000 -0.50408 1.60101 46 4PX 0.00000 0.00000 -0.16898 0.00000 0.00000 47 4PY -0.04653 -0.04620 0.00000 0.00285 -0.07760 48 4PZ 0.13340 -0.22434 0.00000 -0.20811 -0.18794 49 5PX 0.00000 0.00000 -0.33040 0.00000 0.00000 50 5PY 0.40396 0.60397 0.00000 -0.89384 1.34578 51 5PZ 1.24640 -1.55311 0.00000 0.81609 -0.49286 52 6D 0 0.08631 0.17844 0.00000 0.28387 0.01515 53 6D+1 0.00000 0.00000 -0.27094 0.00000 0.00000 54 6D-1 0.34335 -0.20671 0.00000 0.02364 -0.06156 55 6D+2 0.17876 -0.09425 0.00000 -0.06985 -0.48767 56 6D-2 0.00000 0.00000 0.15561 0.00000 0.00000 57 5 N 1S 0.02184 0.02483 0.00000 -0.00601 -0.02360 58 2S -0.03759 0.16253 0.00000 -0.69826 -0.42125 59 3S -0.76797 -1.32484 0.00000 1.44955 2.01408 60 4PX 0.00000 0.00000 -0.11980 0.00000 0.00000 61 4PY -0.02097 -0.12639 0.00000 -0.10520 -0.13501 62 4PZ -0.31731 -0.13211 0.00000 -0.13932 0.11437 63 5PX 0.00000 0.00000 0.10985 0.00000 0.00000 64 5PY -0.07742 -0.12682 0.00000 0.22334 0.01428 65 5PZ 0.20105 -0.24296 0.00000 0.40505 0.48437 66 6D 0 0.01146 -0.12721 0.00000 -0.06196 -0.05377 67 6D+1 0.00000 0.00000 0.16989 0.00000 0.00000 68 6D-1 -0.02153 0.19104 0.00000 0.04416 0.07496 69 6D+2 0.01857 -0.04159 0.00000 0.03563 0.05346 70 6D-2 0.00000 0.00000 -0.09077 0.00000 0.00000 71 6 N 1S -0.02184 0.02483 0.00000 -0.00601 0.02360 72 2S 0.03759 0.16253 0.00000 -0.69826 0.42125 73 3S 0.76797 -1.32484 0.00000 1.44955 -2.01408 74 4PX 0.00000 0.00000 -0.11980 0.00000 0.00000 75 4PY -0.02097 0.12639 0.00000 0.10520 -0.13501 76 4PZ 0.31731 -0.13211 0.00000 -0.13932 -0.11437 77 5PX 0.00000 0.00000 0.10985 0.00000 0.00000 78 5PY -0.07742 0.12682 0.00000 -0.22334 0.01428 79 5PZ -0.20105 -0.24296 0.00000 0.40505 -0.48437 80 6D 0 -0.01146 -0.12721 0.00000 -0.06196 0.05377 81 6D+1 0.00000 0.00000 0.16989 0.00000 0.00000 82 6D-1 -0.02153 -0.19104 0.00000 -0.04416 0.07496 83 6D+2 -0.01857 -0.04159 0.00000 0.03563 -0.05346 84 6D-2 0.00000 0.00000 0.09077 0.00000 0.00000 85 7 H 1S -0.19318 0.23456 0.00000 -0.06213 0.16030 86 2S -0.08116 0.08756 0.00000 -0.30112 -0.39764 87 3PX 0.00000 0.00000 0.57775 0.00000 0.00000 88 3PY -0.03754 0.03967 0.00000 0.05918 0.20899 89 3PZ 0.57634 0.47198 0.00000 0.02111 0.07567 90 8 H 1S 0.19318 0.23456 0.00000 -0.06213 -0.16030 91 2S 0.08116 0.08756 0.00000 -0.30112 0.39764 92 3PX 0.00000 0.00000 0.57775 0.00000 0.00000 93 3PY -0.03754 -0.03967 0.00000 -0.05918 0.20899 94 3PZ -0.57634 0.47198 0.00000 0.02111 -0.07567 95 9 H 1S -0.14170 -0.27459 0.00000 0.49576 0.09059 96 2S 0.12985 -0.07327 0.00000 0.24981 0.04599 97 3PX 0.00000 0.00000 0.33911 0.00000 0.00000 98 3PY 0.14268 -0.31415 0.00000 0.25951 0.39065 99 3PZ -0.04725 0.22080 0.00000 0.08993 -0.09473 100 10 H 1S 0.14170 -0.27459 0.00000 0.49576 -0.09059 101 2S -0.12985 -0.07327 0.00000 0.24981 -0.04599 102 3PX 0.00000 0.00000 0.33911 0.00000 0.00000 103 3PY 0.14268 0.31415 0.00000 -0.25951 0.39065 104 3PZ 0.04725 0.22080 0.00000 0.08993 0.09473 76 77 78 79 80 (A1)--V (B1)--V (A2)--V (B2)--V (B2)--V Eigenvalues -- 1.91792 1.94021 1.97829 1.97830 2.03823 1 1 C 1S 0.01496 0.00000 0.00000 0.00119 0.04032 2 2S 0.54332 0.00000 0.00000 0.07545 0.80604 3 3S -0.10201 0.00000 0.00000 -1.35458 -5.99279 4 4PX 0.00000 -0.21819 -0.09005 0.00000 0.00000 5 4PY 0.06011 0.00000 0.00000 -0.03302 -0.46127 6 4PZ -0.19535 0.00000 0.00000 0.07052 0.13244 7 5PX 0.00000 -0.21071 0.02579 0.00000 0.00000 8 5PY 0.23076 0.00000 0.00000 2.88877 0.00944 9 5PZ 0.00593 0.00000 0.00000 -2.01595 4.59120 10 6D 0 -0.20780 0.00000 0.00000 0.08731 -0.26841 11 6D+1 0.00000 -0.17126 -0.19975 0.00000 0.00000 12 6D-1 -0.21717 0.00000 0.00000 -0.28189 -0.04144 13 6D+2 0.17712 0.00000 0.00000 -0.00250 -0.32672 14 6D-2 0.00000 -0.36001 -0.21760 0.00000 0.00000 15 2 C 1S 0.01496 0.00000 0.00000 -0.00119 -0.04032 16 2S 0.54332 0.00000 0.00000 -0.07545 -0.80604 17 3S -0.10201 0.00000 0.00000 1.35458 5.99279 18 4PX 0.00000 -0.21819 0.09005 0.00000 0.00000 19 4PY -0.06011 0.00000 0.00000 -0.03302 -0.46127 20 4PZ -0.19535 0.00000 0.00000 -0.07052 -0.13244 21 5PX 0.00000 -0.21071 -0.02579 0.00000 0.00000 22 5PY -0.23076 0.00000 0.00000 2.88877 0.00944 23 5PZ 0.00593 0.00000 0.00000 2.01595 -4.59120 24 6D 0 -0.20780 0.00000 0.00000 -0.08731 0.26841 25 6D+1 0.00000 -0.17126 0.19975 0.00000 0.00000 26 6D-1 0.21717 0.00000 0.00000 -0.28189 -0.04144 27 6D+2 0.17712 0.00000 0.00000 0.00250 0.32672 28 6D-2 0.00000 0.36001 -0.21760 0.00000 0.00000 29 3 C 1S -0.00713 0.00000 0.00000 0.00214 -0.07312 30 2S -0.14877 0.00000 0.00000 0.05302 -0.54597 31 3S 0.32702 0.00000 0.00000 -1.62344 6.71749 32 4PX 0.00000 0.04445 -0.13268 0.00000 0.00000 33 4PY -0.03505 0.00000 0.00000 0.04368 -0.05535 34 4PZ -0.21691 0.00000 0.00000 -0.33740 0.00668 35 5PX 0.00000 0.21042 -0.21224 0.00000 0.00000 36 5PY 0.22552 0.00000 0.00000 -0.94863 -3.64553 37 5PZ -0.29226 0.00000 0.00000 -1.69340 1.82294 38 6D 0 -0.11500 0.00000 0.00000 0.33555 0.21750 39 6D+1 0.00000 0.19365 0.13246 0.00000 0.00000 40 6D-1 0.12952 0.00000 0.00000 0.25395 0.11531 41 6D+2 -0.19256 0.00000 0.00000 0.11676 -0.15980 42 6D-2 0.00000 -0.04772 -0.45296 0.00000 0.00000 43 4 C 1S -0.00713 0.00000 0.00000 -0.00214 0.07312 44 2S -0.14877 0.00000 0.00000 -0.05302 0.54597 45 3S 0.32702 0.00000 0.00000 1.62344 -6.71749 46 4PX 0.00000 0.04445 0.13268 0.00000 0.00000 47 4PY 0.03505 0.00000 0.00000 0.04368 -0.05535 48 4PZ -0.21691 0.00000 0.00000 0.33740 -0.00668 49 5PX 0.00000 0.21042 0.21224 0.00000 0.00000 50 5PY -0.22552 0.00000 0.00000 -0.94863 -3.64553 51 5PZ -0.29226 0.00000 0.00000 1.69340 -1.82294 52 6D 0 -0.11500 0.00000 0.00000 -0.33555 -0.21750 53 6D+1 0.00000 0.19365 -0.13246 0.00000 0.00000 54 6D-1 -0.12952 0.00000 0.00000 0.25395 0.11531 55 6D+2 -0.19256 0.00000 0.00000 -0.11676 0.15980 56 6D-2 0.00000 0.04772 -0.45296 0.00000 0.00000 57 5 N 1S 0.00240 0.00000 0.00000 0.02567 0.06325 58 2S -0.06352 0.00000 0.00000 0.12750 0.99706 59 3S -0.21580 0.00000 0.00000 -1.63093 -5.07826 60 4PX 0.00000 0.12011 -0.06912 0.00000 0.00000 61 4PY 0.04524 0.00000 0.00000 -0.18275 -0.11631 62 4PZ -0.23950 0.00000 0.00000 -0.23998 -0.12806 63 5PX 0.00000 -0.09827 0.22825 0.00000 0.00000 64 5PY -0.23617 0.00000 0.00000 0.08232 1.96279 65 5PZ 0.09856 0.00000 0.00000 -0.26918 -1.06817 66 6D 0 0.25602 0.00000 0.00000 -0.04268 0.12073 67 6D+1 0.00000 -0.27518 0.04970 0.00000 0.00000 68 6D-1 -0.25377 0.00000 0.00000 0.08241 -0.05369 69 6D+2 -0.04558 0.00000 0.00000 0.02329 -0.07879 70 6D-2 0.00000 0.13765 -0.09648 0.00000 0.00000 71 6 N 1S 0.00240 0.00000 0.00000 -0.02567 -0.06325 72 2S -0.06352 0.00000 0.00000 -0.12750 -0.99706 73 3S -0.21580 0.00000 0.00000 1.63093 5.07826 74 4PX 0.00000 0.12011 0.06912 0.00000 0.00000 75 4PY -0.04524 0.00000 0.00000 -0.18275 -0.11631 76 4PZ -0.23950 0.00000 0.00000 0.23998 0.12806 77 5PX 0.00000 -0.09827 -0.22825 0.00000 0.00000 78 5PY 0.23617 0.00000 0.00000 0.08232 1.96279 79 5PZ 0.09856 0.00000 0.00000 0.26918 1.06817 80 6D 0 0.25602 0.00000 0.00000 0.04268 -0.12073 81 6D+1 0.00000 -0.27518 -0.04970 0.00000 0.00000 82 6D-1 0.25377 0.00000 0.00000 0.08241 -0.05369 83 6D+2 -0.04558 0.00000 0.00000 -0.02329 0.07879 84 6D-2 0.00000 -0.13765 -0.09648 0.00000 0.00000 85 7 H 1S -0.26471 0.00000 0.00000 0.54145 0.16000 86 2S -0.06805 0.00000 0.00000 0.12535 0.89321 87 3PX 0.00000 -0.08499 0.68831 0.00000 0.00000 88 3PY -0.09696 0.00000 0.00000 0.18969 0.14808 89 3PZ -0.00153 0.00000 0.00000 0.16834 -0.20128 90 8 H 1S -0.26471 0.00000 0.00000 -0.54145 -0.16000 91 2S -0.06805 0.00000 0.00000 -0.12535 -0.89321 92 3PX 0.00000 -0.08499 -0.68831 0.00000 0.00000 93 3PY 0.09696 0.00000 0.00000 0.18969 0.14808 94 3PZ -0.00153 0.00000 0.00000 -0.16834 0.20128 95 9 H 1S 0.21109 0.00000 0.00000 0.27003 -0.23932 96 2S -0.11711 0.00000 0.00000 0.03544 -0.91570 97 3PX 0.00000 0.65384 0.35416 0.00000 0.00000 98 3PY -0.14915 0.00000 0.00000 -0.34661 0.25438 99 3PZ 0.32318 0.00000 0.00000 0.36165 -0.16235 100 10 H 1S 0.21109 0.00000 0.00000 -0.27003 0.23932 101 2S -0.11711 0.00000 0.00000 -0.03544 0.91570 102 3PX 0.00000 0.65384 -0.35416 0.00000 0.00000 103 3PY 0.14915 0.00000 0.00000 -0.34661 0.25438 104 3PZ 0.32318 0.00000 0.00000 -0.36165 0.16235 81 82 83 84 85 (A1)--V (A2)--V (A1)--V (B2)--V (B1)--V Eigenvalues -- 2.12270 2.16690 2.17451 2.18666 2.20313 1 1 C 1S -0.03273 0.00000 0.05500 -0.07507 0.00000 2 2S 0.15816 0.00000 0.35652 -0.43996 0.00000 3 3S 1.47572 0.00000 -2.00101 5.68068 0.00000 4 4PX 0.00000 -0.10833 0.00000 0.00000 0.09713 5 4PY 0.21892 0.00000 -0.30914 -0.61019 0.00000 6 4PZ -0.36232 0.00000 0.32975 0.23285 0.00000 7 5PX 0.00000 -0.01432 0.00000 0.00000 0.03782 8 5PY 0.22192 0.00000 -0.10328 -3.75882 0.00000 9 5PZ -0.68038 0.00000 1.23083 -1.43392 0.00000 10 6D 0 0.57711 0.00000 -0.21785 -0.27669 0.00000 11 6D+1 0.00000 -0.37731 0.00000 0.00000 -0.42184 12 6D-1 -0.42991 0.00000 0.06992 0.14579 0.00000 13 6D+2 -0.07638 0.00000 0.40087 -0.61797 0.00000 14 6D-2 0.00000 0.90968 0.00000 0.00000 0.03146 15 2 C 1S -0.03273 0.00000 0.05500 0.07507 0.00000 16 2S 0.15816 0.00000 0.35652 0.43996 0.00000 17 3S 1.47572 0.00000 -2.00101 -5.68068 0.00000 18 4PX 0.00000 0.10833 0.00000 0.00000 0.09713 19 4PY -0.21892 0.00000 0.30914 -0.61019 0.00000 20 4PZ -0.36232 0.00000 0.32975 -0.23285 0.00000 21 5PX 0.00000 0.01432 0.00000 0.00000 0.03782 22 5PY -0.22192 0.00000 0.10328 -3.75882 0.00000 23 5PZ -0.68038 0.00000 1.23083 1.43392 0.00000 24 6D 0 0.57711 0.00000 -0.21785 0.27669 0.00000 25 6D+1 0.00000 0.37731 0.00000 0.00000 -0.42184 26 6D-1 0.42991 0.00000 -0.06992 0.14579 0.00000 27 6D+2 -0.07638 0.00000 0.40087 0.61797 0.00000 28 6D-2 0.00000 0.90968 0.00000 0.00000 -0.03146 29 3 C 1S 0.03582 0.00000 -0.04565 -0.03538 0.00000 30 2S -0.27553 0.00000 -0.25611 -0.15378 0.00000 31 3S -1.14717 0.00000 2.72179 -1.23319 0.00000 32 4PX 0.00000 -0.20540 0.00000 0.00000 0.03499 33 4PY 0.24304 0.00000 -0.20086 0.02068 0.00000 34 4PZ -0.41117 0.00000 0.24498 -0.00070 0.00000 35 5PX 0.00000 -0.17994 0.00000 0.00000 0.05237 36 5PY 0.50075 0.00000 -0.91081 1.44053 0.00000 37 5PZ -0.93527 0.00000 0.47333 0.90367 0.00000 38 6D 0 -0.45566 0.00000 0.27639 0.32724 0.00000 39 6D+1 0.00000 -0.36790 0.00000 0.00000 -0.47495 40 6D-1 0.06547 0.00000 -0.52719 0.02606 0.00000 41 6D+2 0.21088 0.00000 -0.30691 -0.30409 0.00000 42 6D-2 0.00000 0.05215 0.00000 0.00000 0.54424 43 4 C 1S 0.03582 0.00000 -0.04565 0.03538 0.00000 44 2S -0.27553 0.00000 -0.25611 0.15378 0.00000 45 3S -1.14717 0.00000 2.72179 1.23319 0.00000 46 4PX 0.00000 0.20540 0.00000 0.00000 0.03499 47 4PY -0.24304 0.00000 0.20086 0.02068 0.00000 48 4PZ -0.41117 0.00000 0.24498 0.00070 0.00000 49 5PX 0.00000 0.17994 0.00000 0.00000 0.05237 50 5PY -0.50075 0.00000 0.91081 1.44053 0.00000 51 5PZ -0.93527 0.00000 0.47333 -0.90367 0.00000 52 6D 0 -0.45566 0.00000 0.27639 -0.32724 0.00000 53 6D+1 0.00000 0.36790 0.00000 0.00000 -0.47495 54 6D-1 -0.06547 0.00000 0.52719 0.02606 0.00000 55 6D+2 0.21088 0.00000 -0.30691 0.30409 0.00000 56 6D-2 0.00000 0.05215 0.00000 0.00000 -0.54424 57 5 N 1S -0.00161 0.00000 0.01483 -0.03699 0.00000 58 2S 0.37024 0.00000 0.07871 -1.02799 0.00000 59 3S -0.43622 0.00000 -0.80980 3.18842 0.00000 60 4PX 0.00000 -0.09002 0.00000 0.00000 -0.07203 61 4PY 0.12105 0.00000 0.16089 -0.12076 0.00000 62 4PZ 0.14773 0.00000 0.06869 -0.18606 0.00000 63 5PX 0.00000 0.04041 0.00000 0.00000 -0.07006 64 5PY -0.22455 0.00000 -0.29305 -0.54184 0.00000 65 5PZ -0.06485 0.00000 -0.31865 0.75547 0.00000 66 6D 0 0.07722 0.00000 -0.06762 -0.16906 0.00000 67 6D+1 0.00000 0.22752 0.00000 0.00000 -0.00493 68 6D-1 -0.03857 0.00000 -0.01017 0.00002 0.00000 69 6D+2 -0.00410 0.00000 -0.23541 0.09367 0.00000 70 6D-2 0.00000 0.11432 0.00000 0.00000 -0.33455 71 6 N 1S -0.00161 0.00000 0.01483 0.03699 0.00000 72 2S 0.37024 0.00000 0.07871 1.02799 0.00000 73 3S -0.43622 0.00000 -0.80980 -3.18842 0.00000 74 4PX 0.00000 0.09002 0.00000 0.00000 -0.07203 75 4PY -0.12105 0.00000 -0.16089 -0.12076 0.00000 76 4PZ 0.14773 0.00000 0.06869 0.18606 0.00000 77 5PX 0.00000 -0.04041 0.00000 0.00000 -0.07006 78 5PY 0.22455 0.00000 0.29305 -0.54184 0.00000 79 5PZ -0.06485 0.00000 -0.31865 -0.75547 0.00000 80 6D 0 0.07722 0.00000 -0.06762 0.16906 0.00000 81 6D+1 0.00000 -0.22752 0.00000 0.00000 -0.00493 82 6D-1 0.03857 0.00000 0.01017 0.00002 0.00000 83 6D+2 -0.00410 0.00000 -0.23541 -0.09367 0.00000 84 6D-2 0.00000 0.11432 0.00000 0.00000 0.33455 85 7 H 1S -0.01771 0.00000 -0.16475 -0.23548 0.00000 86 2S -0.13057 0.00000 0.24182 -0.22370 0.00000 87 3PX 0.00000 0.11781 0.00000 0.00000 -0.51709 88 3PY -0.06324 0.00000 -0.11657 -0.01507 0.00000 89 3PZ 0.26232 0.00000 0.32175 -0.16775 0.00000 90 8 H 1S -0.01771 0.00000 -0.16475 0.23548 0.00000 91 2S -0.13057 0.00000 0.24182 0.22370 0.00000 92 3PX 0.00000 -0.11781 0.00000 0.00000 -0.51709 93 3PY 0.06324 0.00000 0.11657 -0.01507 0.00000 94 3PZ 0.26232 0.00000 0.32175 0.16775 0.00000 95 9 H 1S -0.06994 0.00000 0.07299 0.10125 0.00000 96 2S 0.12120 0.00000 -0.33310 0.80972 0.00000 97 3PX 0.00000 -0.07133 0.00000 0.00000 0.21111 98 3PY 0.37839 0.00000 0.31755 0.09595 0.00000 99 3PZ -0.14961 0.00000 -0.12966 0.03713 0.00000 100 10 H 1S -0.06994 0.00000 0.07299 -0.10125 0.00000 101 2S 0.12120 0.00000 -0.33310 -0.80972 0.00000 102 3PX 0.00000 0.07133 0.00000 0.00000 0.21111 103 3PY -0.37839 0.00000 -0.31755 0.09595 0.00000 104 3PZ -0.14961 0.00000 -0.12966 -0.03713 0.00000 86 87 88 89 90 (B2)--V (B2)--V (A2)--V (A1)--V (B1)--V Eigenvalues -- 2.26264 2.31734 2.35971 2.38650 2.44709 1 1 C 1S -0.07428 -0.02143 0.00000 -0.02127 0.00000 2 2S -0.30116 -0.88502 0.00000 -0.30228 0.00000 3 3S 5.10134 0.77568 0.00000 1.49553 0.00000 4 4PX 0.00000 0.00000 -0.08180 0.00000 -0.09877 5 4PY -0.34053 -0.13003 0.00000 -0.09544 0.00000 6 4PZ -0.59272 0.16678 0.00000 -0.08886 0.00000 7 5PX 0.00000 0.00000 0.05167 0.00000 0.00387 8 5PY -1.02990 -0.39832 0.00000 0.29225 0.00000 9 5PZ -2.14404 0.00774 0.00000 -0.65167 0.00000 10 6D 0 0.28099 0.18724 0.00000 0.10816 0.00000 11 6D+1 0.00000 0.00000 0.76981 0.00000 -0.07762 12 6D-1 -0.01769 0.25218 0.00000 0.06180 0.00000 13 6D+2 -0.60787 0.09511 0.00000 -0.00847 0.00000 14 6D-2 0.00000 0.00000 0.29704 0.00000 -0.16523 15 2 C 1S 0.07428 0.02143 0.00000 -0.02127 0.00000 16 2S 0.30116 0.88502 0.00000 -0.30228 0.00000 17 3S -5.10134 -0.77568 0.00000 1.49553 0.00000 18 4PX 0.00000 0.00000 0.08180 0.00000 -0.09877 19 4PY -0.34053 -0.13003 0.00000 0.09544 0.00000 20 4PZ 0.59272 -0.16678 0.00000 -0.08886 0.00000 21 5PX 0.00000 0.00000 -0.05167 0.00000 0.00387 22 5PY -1.02990 -0.39832 0.00000 -0.29225 0.00000 23 5PZ 2.14404 -0.00774 0.00000 -0.65167 0.00000 24 6D 0 -0.28099 -0.18724 0.00000 0.10816 0.00000 25 6D+1 0.00000 0.00000 -0.76981 0.00000 -0.07762 26 6D-1 -0.01769 0.25218 0.00000 -0.06180 0.00000 27 6D+2 0.60787 -0.09511 0.00000 -0.00847 0.00000 28 6D-2 0.00000 0.00000 0.29704 0.00000 0.16523 29 3 C 1S 0.05520 -0.02994 0.00000 0.01502 0.00000 30 2S 0.29382 -0.02340 0.00000 0.58114 0.00000 31 3S -3.57886 1.50705 0.00000 -1.08348 0.00000 32 4PX 0.00000 0.00000 0.06123 0.00000 -0.08904 33 4PY 0.31759 0.03204 0.00000 0.38328 0.00000 34 4PZ -0.27008 0.05864 0.00000 -0.05835 0.00000 35 5PX 0.00000 0.00000 -0.11104 0.00000 -0.14824 36 5PY 1.45224 -0.52784 0.00000 0.95697 0.00000 37 5PZ -0.78040 -0.58313 0.00000 -0.95616 0.00000 38 6D 0 -0.40922 0.49381 0.00000 0.11501 0.00000 39 6D+1 0.00000 0.00000 0.33763 0.00000 0.47588 40 6D-1 0.31412 -0.41929 0.00000 -0.10125 0.00000 41 6D+2 0.33909 -0.09267 0.00000 0.15479 0.00000 42 6D-2 0.00000 0.00000 -0.31281 0.00000 0.42814 43 4 C 1S -0.05520 0.02994 0.00000 0.01502 0.00000 44 2S -0.29382 0.02340 0.00000 0.58114 0.00000 45 3S 3.57886 -1.50705 0.00000 -1.08348 0.00000 46 4PX 0.00000 0.00000 -0.06123 0.00000 -0.08904 47 4PY 0.31759 0.03204 0.00000 -0.38328 0.00000 48 4PZ 0.27008 -0.05864 0.00000 -0.05835 0.00000 49 5PX 0.00000 0.00000 0.11104 0.00000 -0.14824 50 5PY 1.45224 -0.52784 0.00000 -0.95697 0.00000 51 5PZ 0.78040 0.58313 0.00000 -0.95616 0.00000 52 6D 0 0.40922 -0.49381 0.00000 0.11501 0.00000 53 6D+1 0.00000 0.00000 -0.33763 0.00000 0.47588 54 6D-1 0.31412 -0.41929 0.00000 0.10125 0.00000 55 6D+2 -0.33909 0.09267 0.00000 0.15479 0.00000 56 6D-2 0.00000 0.00000 -0.31281 0.00000 -0.42814 57 5 N 1S -0.00333 -0.00011 0.00000 -0.00164 0.00000 58 2S -0.03454 0.37675 0.00000 -0.40651 0.00000 59 3S 0.65685 -0.80550 0.00000 0.18445 0.00000 60 4PX 0.00000 0.00000 -0.04407 0.00000 0.05301 61 4PY 0.08020 -0.15908 0.00000 0.23240 0.00000 62 4PZ 0.03713 0.12384 0.00000 -0.07604 0.00000 63 5PX 0.00000 0.00000 0.29898 0.00000 0.25276 64 5PY 0.22974 -0.82947 0.00000 -0.61322 0.00000 65 5PZ 0.41854 -0.80758 0.00000 0.24564 0.00000 66 6D 0 0.02941 -0.15111 0.00000 0.15326 0.00000 67 6D+1 0.00000 0.00000 0.22490 0.00000 0.64815 68 6D-1 0.00386 0.15672 0.00000 -0.27842 0.00000 69 6D+2 0.06616 -0.15153 0.00000 -0.29524 0.00000 70 6D-2 0.00000 0.00000 -0.19448 0.00000 0.24948 71 6 N 1S 0.00333 0.00011 0.00000 -0.00164 0.00000 72 2S 0.03454 -0.37675 0.00000 -0.40651 0.00000 73 3S -0.65685 0.80550 0.00000 0.18445 0.00000 74 4PX 0.00000 0.00000 0.04407 0.00000 0.05301 75 4PY 0.08020 -0.15908 0.00000 -0.23240 0.00000 76 4PZ -0.03713 -0.12384 0.00000 -0.07604 0.00000 77 5PX 0.00000 0.00000 -0.29898 0.00000 0.25276 78 5PY 0.22974 -0.82947 0.00000 0.61322 0.00000 79 5PZ -0.41854 0.80758 0.00000 0.24564 0.00000 80 6D 0 -0.02941 0.15111 0.00000 0.15326 0.00000 81 6D+1 0.00000 0.00000 -0.22490 0.00000 0.64815 82 6D-1 0.00386 0.15672 0.00000 0.27842 0.00000 83 6D+2 -0.06616 0.15153 0.00000 -0.29524 0.00000 84 6D-2 0.00000 0.00000 -0.19448 0.00000 -0.24948 85 7 H 1S 0.05302 -0.01234 0.00000 -0.25068 0.00000 86 2S -0.37114 -0.01620 0.00000 -0.56074 0.00000 87 3PX 0.00000 0.00000 0.25468 0.00000 -0.18679 88 3PY 0.20489 0.14698 0.00000 0.60700 0.00000 89 3PZ -0.08103 0.39640 0.00000 0.18075 0.00000 90 8 H 1S -0.05302 0.01234 0.00000 -0.25068 0.00000 91 2S 0.37114 0.01620 0.00000 -0.56074 0.00000 92 3PX 0.00000 0.00000 -0.25468 0.00000 -0.18679 93 3PY 0.20489 0.14698 0.00000 -0.60700 0.00000 94 3PZ 0.08103 -0.39640 0.00000 0.18075 0.00000 95 9 H 1S -0.05532 -0.08305 0.00000 -0.05963 0.00000 96 2S 0.69133 0.22156 0.00000 0.18029 0.00000 97 3PX 0.00000 0.00000 -0.57074 0.00000 0.14551 98 3PY -0.28085 0.00682 0.00000 -0.12586 0.00000 99 3PZ -0.30811 -0.38793 0.00000 -0.12120 0.00000 100 10 H 1S 0.05532 0.08305 0.00000 -0.05963 0.00000 101 2S -0.69133 -0.22156 0.00000 0.18029 0.00000 102 3PX 0.00000 0.00000 0.57074 0.00000 0.14551 103 3PY -0.28085 0.00682 0.00000 0.12586 0.00000 104 3PZ 0.30811 0.38793 0.00000 -0.12120 0.00000 91 92 93 94 95 (A1)--V (B2)--V (A2)--V (A1)--V (B2)--V Eigenvalues -- 2.65698 2.69594 2.70103 2.70824 2.77948 1 1 C 1S 0.03045 0.02777 0.00000 -0.01869 -0.10594 2 2S 0.46593 0.01053 0.00000 0.42256 -0.21846 3 3S -1.12069 -1.21329 0.00000 1.08758 6.60359 4 4PX 0.00000 0.00000 0.05304 0.00000 0.00000 5 4PY -0.04118 0.16422 0.00000 0.50299 0.21647 6 4PZ 0.01833 0.02150 0.00000 0.64171 0.44372 7 5PX 0.00000 0.00000 0.12749 0.00000 0.00000 8 5PY -0.27527 0.62493 0.00000 0.37303 -1.31986 9 5PZ 0.47113 0.09930 0.00000 0.26756 -2.00317 10 6D 0 0.13032 -0.02714 0.00000 0.16309 0.58390 11 6D+1 0.00000 0.00000 -0.21464 0.00000 0.00000 12 6D-1 0.02262 0.14602 0.00000 0.46168 -0.29616 13 6D+2 0.22231 0.29408 0.00000 -0.26325 -0.60118 14 6D-2 0.00000 0.00000 -0.35003 0.00000 0.00000 15 2 C 1S 0.03045 -0.02777 0.00000 -0.01869 0.10594 16 2S 0.46593 -0.01053 0.00000 0.42256 0.21846 17 3S -1.12069 1.21329 0.00000 1.08758 -6.60359 18 4PX 0.00000 0.00000 -0.05304 0.00000 0.00000 19 4PY 0.04118 0.16422 0.00000 -0.50299 0.21647 20 4PZ 0.01833 -0.02150 0.00000 0.64171 -0.44372 21 5PX 0.00000 0.00000 -0.12749 0.00000 0.00000 22 5PY 0.27527 0.62493 0.00000 -0.37303 -1.31986 23 5PZ 0.47113 -0.09930 0.00000 0.26756 2.00317 24 6D 0 0.13032 0.02714 0.00000 0.16309 -0.58390 25 6D+1 0.00000 0.00000 0.21464 0.00000 0.00000 26 6D-1 -0.02262 0.14602 0.00000 -0.46168 -0.29616 27 6D+2 0.22231 -0.29408 0.00000 -0.26325 0.60118 28 6D-2 0.00000 0.00000 -0.35003 0.00000 0.00000 29 3 C 1S -0.00824 -0.02307 0.00000 0.01715 0.02890 30 2S -0.42183 0.24529 0.00000 0.38368 0.04539 31 3S 0.24089 0.43690 0.00000 -0.20650 -2.92558 32 4PX 0.00000 0.00000 -0.08300 0.00000 0.00000 33 4PY 0.60178 0.74319 0.00000 0.15872 0.36250 34 4PZ 0.45115 0.21448 0.00000 0.02716 -0.42841 35 5PX 0.00000 0.00000 -0.21255 0.00000 0.00000 36 5PY 0.09636 0.59484 0.00000 0.14810 1.76352 37 5PZ 1.16078 -0.10750 0.00000 -0.26136 -1.00135 38 6D 0 -0.24637 -0.04366 0.00000 -0.32216 -0.42471 39 6D+1 0.00000 0.00000 0.27248 0.00000 0.00000 40 6D-1 -0.05823 -0.12124 0.00000 -0.08993 -0.25849 41 6D+2 -0.15852 -0.41243 0.00000 -0.10648 -0.03665 42 6D-2 0.00000 0.00000 0.48015 0.00000 0.00000 43 4 C 1S -0.00824 0.02307 0.00000 0.01715 -0.02890 44 2S -0.42183 -0.24529 0.00000 0.38368 -0.04539 45 3S 0.24089 -0.43690 0.00000 -0.20650 2.92558 46 4PX 0.00000 0.00000 0.08300 0.00000 0.00000 47 4PY -0.60178 0.74319 0.00000 -0.15872 0.36250 48 4PZ 0.45115 -0.21448 0.00000 0.02716 0.42841 49 5PX 0.00000 0.00000 0.21255 0.00000 0.00000 50 5PY -0.09636 0.59484 0.00000 -0.14810 1.76352 51 5PZ 1.16078 0.10750 0.00000 -0.26136 1.00135 52 6D 0 -0.24637 0.04366 0.00000 -0.32216 0.42471 53 6D+1 0.00000 0.00000 -0.27248 0.00000 0.00000 54 6D-1 0.05823 -0.12124 0.00000 0.08993 -0.25849 55 6D+2 -0.15852 0.41243 0.00000 -0.10648 0.03665 56 6D-2 0.00000 0.00000 0.48015 0.00000 0.00000 57 5 N 1S -0.04130 -0.03893 0.00000 0.00368 -0.01444 58 2S -0.38491 -0.49371 0.00000 0.10251 0.07128 59 3S 1.73388 1.88635 0.00000 -0.09990 1.24718 60 4PX 0.00000 0.00000 0.00346 0.00000 0.00000 61 4PY -0.08537 -0.06031 0.00000 0.13907 0.11019 62 4PZ 0.09930 -0.05228 0.00000 0.11607 0.18175 63 5PX 0.00000 0.00000 0.49633 0.00000 0.00000 64 5PY 0.73036 -0.83455 0.00000 -0.12132 -0.65923 65 5PZ 0.65887 0.60762 0.00000 -0.07156 0.24825 66 6D 0 0.46576 0.28099 0.00000 -0.15736 -0.05485 67 6D+1 0.00000 0.00000 0.68209 0.00000 0.00000 68 6D-1 0.52644 -0.20934 0.00000 0.00972 -0.08077 69 6D+2 -0.08201 -0.31857 0.00000 -0.07443 -0.01196 70 6D-2 0.00000 0.00000 -0.27348 0.00000 0.00000 71 6 N 1S -0.04130 0.03893 0.00000 0.00368 0.01444 72 2S -0.38491 0.49371 0.00000 0.10251 -0.07128 73 3S 1.73388 -1.88635 0.00000 -0.09990 -1.24718 74 4PX 0.00000 0.00000 -0.00346 0.00000 0.00000 75 4PY 0.08537 -0.06031 0.00000 -0.13907 0.11019 76 4PZ 0.09930 0.05228 0.00000 0.11607 -0.18175 77 5PX 0.00000 0.00000 -0.49633 0.00000 0.00000 78 5PY -0.73036 -0.83455 0.00000 0.12132 -0.65923 79 5PZ 0.65887 -0.60762 0.00000 -0.07156 -0.24825 80 6D 0 0.46576 -0.28099 0.00000 -0.15736 0.05485 81 6D+1 0.00000 0.00000 -0.68209 0.00000 0.00000 82 6D-1 -0.52644 -0.20934 0.00000 -0.00972 -0.08077 83 6D+2 -0.08201 0.31857 0.00000 -0.07443 0.01196 84 6D-2 0.00000 0.00000 -0.27348 0.00000 0.00000 85 7 H 1S -0.36378 -0.82386 0.00000 -0.31464 -0.36954 86 2S -0.10211 -0.50281 0.00000 -0.08073 -0.45658 87 3PX 0.00000 0.00000 -0.21152 0.00000 0.00000 88 3PY 0.38539 0.85174 0.00000 0.30863 0.23065 89 3PZ -0.21350 -0.07899 0.00000 -0.01193 0.24603 90 8 H 1S -0.36378 0.82386 0.00000 -0.31464 0.36954 91 2S -0.10211 0.50281 0.00000 -0.08073 0.45658 92 3PX 0.00000 0.00000 0.21152 0.00000 0.00000 93 3PY -0.38539 0.85174 0.00000 -0.30863 0.23065 94 3PZ -0.21350 0.07899 0.00000 -0.01193 -0.24603 95 9 H 1S -0.05059 0.02364 0.00000 -1.01921 -0.66999 96 2S -0.11903 -0.05699 0.00000 -0.48974 0.15303 97 3PX 0.00000 0.00000 0.18511 0.00000 0.00000 98 3PY 0.21569 -0.06348 0.00000 0.43906 0.56914 99 3PZ 0.03536 0.02465 0.00000 0.93929 0.54403 100 10 H 1S -0.05059 -0.02364 0.00000 -1.01921 0.66999 101 2S -0.11903 0.05699 0.00000 -0.48974 -0.15303 102 3PX 0.00000 0.00000 -0.18511 0.00000 0.00000 103 3PY -0.21569 -0.06348 0.00000 -0.43906 0.56914 104 3PZ 0.03536 -0.02465 0.00000 0.93929 -0.54403 96 97 98 99 100 (A1)--V (A2)--V (B2)--V (A1)--V (B2)--V Eigenvalues -- 2.79459 2.94553 3.00320 3.00838 3.03059 1 1 C 1S 0.04408 0.00000 -0.05289 0.04170 0.02142 2 2S 0.44296 0.00000 -0.41331 0.67350 0.50408 3 3S -1.44245 0.00000 4.58631 -0.89782 -0.50129 4 4PX 0.00000 -0.03217 0.00000 0.00000 0.00000 5 4PY -0.26556 0.00000 -0.44853 -0.02944 -0.39029 6 4PZ 0.19384 0.00000 -0.02902 -0.33998 0.26039 7 5PX 0.00000 -0.05626 0.00000 0.00000 0.00000 8 5PY -0.06502 0.00000 -0.60915 -0.29397 1.62792 9 5PZ 0.75995 0.00000 -2.63485 0.15670 -0.58426 10 6D 0 0.26926 0.00000 -0.33714 0.33938 -0.80556 11 6D+1 0.00000 0.20936 0.00000 0.00000 0.00000 12 6D-1 0.11367 0.00000 -0.45611 -0.09611 0.84039 13 6D+2 0.37849 0.00000 -0.40097 0.29036 -0.55005 14 6D-2 0.00000 -0.24114 0.00000 0.00000 0.00000 15 2 C 1S 0.04408 0.00000 0.05289 0.04170 -0.02142 16 2S 0.44296 0.00000 0.41331 0.67350 -0.50408 17 3S -1.44245 0.00000 -4.58631 -0.89782 0.50129 18 4PX 0.00000 0.03217 0.00000 0.00000 0.00000 19 4PY 0.26556 0.00000 -0.44853 0.02944 -0.39029 20 4PZ 0.19384 0.00000 0.02902 -0.33998 -0.26039 21 5PX 0.00000 0.05626 0.00000 0.00000 0.00000 22 5PY 0.06502 0.00000 -0.60915 0.29397 1.62792 23 5PZ 0.75995 0.00000 2.63485 0.15670 0.58426 24 6D 0 0.26926 0.00000 0.33714 0.33938 0.80556 25 6D+1 0.00000 -0.20936 0.00000 0.00000 0.00000 26 6D-1 -0.11367 0.00000 -0.45611 0.09611 0.84039 27 6D+2 0.37849 0.00000 0.40097 0.29036 0.55005 28 6D-2 0.00000 -0.24114 0.00000 0.00000 0.00000 29 3 C 1S -0.06279 0.00000 0.04352 -0.00668 0.04698 30 2S 0.16919 0.00000 -0.27932 -0.09503 0.81615 31 3S 2.89362 0.00000 -4.46626 0.28992 -0.72576 32 4PX 0.00000 -0.05705 0.00000 0.00000 0.00000 33 4PY 0.24225 0.00000 -0.19090 -0.04662 -0.13053 34 4PZ -0.32958 0.00000 0.19679 -0.23386 0.34389 35 5PX 0.00000 0.03056 0.00000 0.00000 0.00000 36 5PY -0.73341 0.00000 1.77894 -0.02507 -0.02019 37 5PZ 0.13317 0.00000 -1.12317 0.53534 -1.18403 38 6D 0 0.44020 0.00000 0.03464 -0.14922 -0.18198 39 6D+1 0.00000 0.47055 0.00000 0.00000 0.00000 40 6D-1 0.27706 0.00000 -0.54850 0.92729 -0.54590 41 6D+2 -0.43880 0.00000 0.50101 -0.03675 -0.06312 42 6D-2 0.00000 -0.03176 0.00000 0.00000 0.00000 43 4 C 1S -0.06279 0.00000 -0.04352 -0.00668 -0.04698 44 2S 0.16919 0.00000 0.27932 -0.09503 -0.81615 45 3S 2.89362 0.00000 4.46626 0.28992 0.72576 46 4PX 0.00000 0.05705 0.00000 0.00000 0.00000 47 4PY -0.24225 0.00000 -0.19090 0.04662 -0.13053 48 4PZ -0.32958 0.00000 -0.19679 -0.23386 -0.34389 49 5PX 0.00000 -0.03056 0.00000 0.00000 0.00000 50 5PY 0.73341 0.00000 1.77894 0.02507 -0.02019 51 5PZ 0.13317 0.00000 1.12317 0.53534 1.18403 52 6D 0 0.44020 0.00000 -0.03464 -0.14922 0.18198 53 6D+1 0.00000 -0.47055 0.00000 0.00000 0.00000 54 6D-1 -0.27706 0.00000 -0.54850 -0.92729 -0.54590 55 6D+2 -0.43880 0.00000 -0.50101 -0.03675 0.06312 56 6D-2 0.00000 -0.03176 0.00000 0.00000 0.00000 57 5 N 1S 0.03584 0.00000 -0.07761 -0.00083 0.00423 58 2S 0.47852 0.00000 -0.64358 -0.56948 0.40708 59 3S -1.70535 0.00000 4.04669 0.44045 -0.24095 60 4PX 0.00000 -0.00454 0.00000 0.00000 0.00000 61 4PY -0.35062 0.00000 -0.00550 0.13052 0.07445 62 4PZ -0.21168 0.00000 0.16835 -0.22802 0.20921 63 5PX 0.00000 -0.09693 0.00000 0.00000 0.00000 64 5PY -0.08621 0.00000 -1.54844 0.05400 -0.77041 65 5PZ -0.70439 0.00000 1.24559 -0.04407 -0.40004 66 6D 0 -0.17212 0.00000 0.46555 -0.46042 -0.13919 67 6D+1 0.00000 0.29437 0.00000 0.00000 0.00000 68 6D-1 -0.30360 0.00000 -0.18018 0.00002 0.03875 69 6D+2 0.40229 0.00000 -0.38349 -0.32417 -0.09608 70 6D-2 0.00000 0.84572 0.00000 0.00000 0.00000 71 6 N 1S 0.03584 0.00000 0.07761 -0.00083 -0.00423 72 2S 0.47852 0.00000 0.64358 -0.56948 -0.40708 73 3S -1.70535 0.00000 -4.04669 0.44045 0.24095 74 4PX 0.00000 0.00454 0.00000 0.00000 0.00000 75 4PY 0.35062 0.00000 -0.00550 -0.13052 0.07445 76 4PZ -0.21168 0.00000 -0.16835 -0.22802 -0.20921 77 5PX 0.00000 0.09693 0.00000 0.00000 0.00000 78 5PY 0.08621 0.00000 -1.54844 -0.05400 -0.77041 79 5PZ -0.70439 0.00000 -1.24559 -0.04407 0.40004 80 6D 0 -0.17212 0.00000 -0.46555 -0.46042 0.13919 81 6D+1 0.00000 -0.29437 0.00000 0.00000 0.00000 82 6D-1 0.30360 0.00000 -0.18018 -0.00002 0.03875 83 6D+2 0.40229 0.00000 0.38349 -0.32417 0.09608 84 6D-2 0.00000 0.84572 0.00000 0.00000 0.00000 85 7 H 1S -0.48349 0.00000 0.53086 0.03827 -0.14727 86 2S -0.11927 0.00000 -0.18052 0.04396 -0.04848 87 3PX 0.00000 0.05434 0.00000 0.00000 0.00000 88 3PY 0.50526 0.00000 -0.54293 -0.10029 0.20297 89 3PZ -0.14195 0.00000 0.41171 -0.51739 0.24410 90 8 H 1S -0.48349 0.00000 -0.53086 0.03827 0.14727 91 2S -0.11927 0.00000 0.18052 0.04396 0.04848 92 3PX 0.00000 -0.05434 0.00000 0.00000 0.00000 93 3PY -0.50526 0.00000 -0.54293 0.10029 0.20297 94 3PZ -0.14195 0.00000 -0.41171 -0.51739 -0.24410 95 9 H 1S -0.12259 0.00000 0.46020 0.07707 -0.34302 96 2S -0.12483 0.00000 0.59253 0.09093 -0.14537 97 3PX 0.00000 -0.00457 0.00000 0.00000 0.00000 98 3PY 0.32239 0.00000 -0.22089 0.19746 -0.45106 99 3PZ -0.06383 0.00000 -0.13565 -0.12571 0.59682 100 10 H 1S -0.12259 0.00000 -0.46020 0.07707 0.34302 101 2S -0.12483 0.00000 -0.59253 0.09093 0.14537 102 3PX 0.00000 0.00457 0.00000 0.00000 0.00000 103 3PY -0.32239 0.00000 -0.22089 -0.19746 -0.45106 104 3PZ -0.06383 0.00000 0.13565 -0.12571 -0.59682 101 102 103 104 (A1)--V (B2)--V (B2)--V (B2)--V Eigenvalues -- 3.20512 3.31100 3.45932 3.91230 1 1 C 1S 0.01252 -0.03624 -0.04378 -0.02917 2 2S -0.16979 0.01654 0.03190 -0.12521 3 3S -0.71076 2.09444 3.87234 0.36175 4 4PX 0.00000 0.00000 0.00000 0.00000 5 4PY 0.02636 0.15504 0.28752 0.17873 6 4PZ -0.39555 0.20677 -0.03457 0.33814 7 5PX 0.00000 0.00000 0.00000 0.00000 8 5PY -0.11933 -0.99235 -0.40660 0.40933 9 5PZ 0.01344 -0.23885 -1.57443 0.21004 10 6D 0 -0.58302 0.28414 0.55112 0.63588 11 6D+1 0.00000 0.00000 0.00000 0.00000 12 6D-1 -0.48549 0.54616 0.51892 1.40238 13 6D+2 -0.07953 -0.20622 -0.05443 0.12929 14 6D-2 0.00000 0.00000 0.00000 0.00000 15 2 C 1S 0.01252 0.03624 0.04378 0.02917 16 2S -0.16979 -0.01654 -0.03190 0.12521 17 3S -0.71076 -2.09444 -3.87234 -0.36175 18 4PX 0.00000 0.00000 0.00000 0.00000 19 4PY -0.02636 0.15504 0.28752 0.17873 20 4PZ -0.39555 -0.20677 0.03457 -0.33814 21 5PX 0.00000 0.00000 0.00000 0.00000 22 5PY 0.11933 -0.99235 -0.40660 0.40933 23 5PZ 0.01344 0.23885 1.57443 -0.21004 24 6D 0 -0.58302 -0.28414 -0.55112 -0.63588 25 6D+1 0.00000 0.00000 0.00000 0.00000 26 6D-1 0.48549 0.54616 0.51892 1.40238 27 6D+2 -0.07953 0.20622 0.05443 -0.12929 28 6D-2 0.00000 0.00000 0.00000 0.00000 29 3 C 1S -0.01505 0.01699 0.04419 -0.00190 30 2S 0.32217 -0.45076 0.03668 0.14097 31 3S 1.16645 -1.70276 -3.07087 0.16901 32 4PX 0.00000 0.00000 0.00000 0.00000 33 4PY 0.47446 0.24754 -0.14704 -0.32612 34 4PZ -0.09085 0.53354 0.03336 0.01364 35 5PX 0.00000 0.00000 0.00000 0.00000 36 5PY 0.07458 0.53841 1.54894 -0.54638 37 5PZ 0.04939 0.90507 -0.91390 -0.36456 38 6D 0 -0.82687 -0.14989 0.01376 1.10847 39 6D+1 0.00000 0.00000 0.00000 0.00000 40 6D-1 -0.26411 -0.11888 0.56459 0.20511 41 6D+2 -0.84290 0.18811 0.39937 0.62206 42 6D-2 0.00000 0.00000 0.00000 0.00000 43 4 C 1S -0.01505 -0.01699 -0.04419 0.00190 44 2S 0.32217 0.45076 -0.03668 -0.14097 45 3S 1.16645 1.70276 3.07087 -0.16901 46 4PX 0.00000 0.00000 0.00000 0.00000 47 4PY -0.47446 0.24754 -0.14704 -0.32612 48 4PZ -0.09085 -0.53354 -0.03336 -0.01364 49 5PX 0.00000 0.00000 0.00000 0.00000 50 5PY -0.07458 0.53841 1.54894 -0.54638 51 5PZ 0.04939 -0.90507 0.91390 0.36456 52 6D 0 -0.82687 0.14989 -0.01376 -1.10847 53 6D+1 0.00000 0.00000 0.00000 0.00000 54 6D-1 0.26411 -0.11888 0.56459 0.20511 55 6D+2 -0.84290 -0.18811 -0.39937 -0.62206 56 6D-2 0.00000 0.00000 0.00000 0.00000 57 5 N 1S 0.01862 -0.02007 -0.10652 0.03771 58 2S 0.38640 -0.32654 -0.64341 -0.04738 59 3S -0.44224 0.94918 4.15104 -1.29974 60 4PX 0.00000 0.00000 0.00000 0.00000 61 4PY 0.14685 0.11769 -0.40704 -0.02297 62 4PZ 0.16545 0.04671 -0.07874 -0.10022 63 5PX 0.00000 0.00000 0.00000 0.00000 64 5PY 0.07322 1.37182 -2.15107 0.00601 65 5PZ -0.27664 0.97440 0.45838 -0.20733 66 6D 0 -0.29019 0.57131 -0.47688 0.26919 67 6D+1 0.00000 0.00000 0.00000 0.00000 68 6D-1 0.19617 0.77313 0.01672 -0.69900 69 6D+2 -0.00880 0.13220 -0.93038 0.44810 70 6D-2 0.00000 0.00000 0.00000 0.00000 71 6 N 1S 0.01862 0.02007 0.10652 -0.03771 72 2S 0.38640 0.32654 0.64341 0.04738 73 3S -0.44224 -0.94918 -4.15104 1.29974 74 4PX 0.00000 0.00000 0.00000 0.00000 75 4PY -0.14685 0.11769 -0.40704 -0.02297 76 4PZ 0.16545 -0.04671 0.07874 0.10022 77 5PX 0.00000 0.00000 0.00000 0.00000 78 5PY -0.07322 1.37182 -2.15107 0.00601 79 5PZ -0.27664 -0.97440 -0.45838 0.20733 80 6D 0 -0.29019 -0.57131 0.47688 -0.26919 81 6D+1 0.00000 0.00000 0.00000 0.00000 82 6D-1 -0.19617 0.77313 0.01672 -0.69900 83 6D+2 -0.00880 -0.13220 0.93038 -0.44810 84 6D-2 0.00000 0.00000 0.00000 0.00000 85 7 H 1S -1.12980 0.14176 0.39094 0.81451 86 2S -0.23345 0.01395 -0.24588 0.16825 87 3PX 0.00000 0.00000 0.00000 0.00000 88 3PY 0.80453 -0.09556 -0.41038 -0.43375 89 3PZ -0.01865 -0.05102 -0.22491 0.06363 90 8 H 1S -1.12980 -0.14176 -0.39094 -0.81451 91 2S -0.23345 -0.01395 0.24588 -0.16825 92 3PX 0.00000 0.00000 0.00000 0.00000 93 3PY -0.80453 -0.09556 -0.41038 -0.43375 94 3PZ -0.01865 0.05102 0.22491 -0.06363 95 9 H 1S 0.69461 -0.61595 -0.63116 -1.10409 96 2S 0.13880 0.00561 0.22788 -0.18459 97 3PX 0.00000 0.00000 0.00000 0.00000 98 3PY -0.43152 0.22801 0.25972 0.30344 99 3PZ -0.32171 0.40825 0.38394 0.53965 100 10 H 1S 0.69461 0.61595 0.63116 1.10409 101 2S 0.13880 -0.00561 -0.22788 0.18459 102 3PX 0.00000 0.00000 0.00000 0.00000 103 3PY 0.43152 0.22801 0.25972 0.30344 104 3PZ -0.32171 -0.40825 -0.38394 -0.53965 Alpha Density Matrix: 1 2 3 4 5 1 1 C 1S 1.03160 2 2S -0.05542 0.14749 3 3S -0.06681 0.11223 0.09795 4 4PX 0.00000 0.00000 0.00000 0.14511 5 4PY 0.00052 -0.00297 0.01436 0.00000 0.20733 6 4PZ 0.00112 -0.00567 0.00224 0.00000 -0.00547 7 5PX 0.00000 0.00000 0.00000 0.10393 0.00000 8 5PY 0.00146 -0.00059 0.00627 0.00000 0.07723 9 5PZ 0.00844 -0.01445 -0.01182 0.00000 -0.00425 10 6D 0 -0.00054 0.00179 0.00263 0.00000 0.01257 11 6D+1 0.00000 0.00000 0.00000 -0.00699 0.00000 12 6D-1 0.00112 -0.00190 0.00039 0.00000 -0.00063 13 6D+2 0.00183 -0.00468 -0.00218 0.00000 0.00789 14 6D-2 0.00000 0.00000 0.00000 -0.00516 0.00000 15 2 C 1S 0.00816 -0.01666 0.00047 0.00000 0.03773 16 2S -0.01666 0.03084 0.00400 0.00000 -0.07787 17 3S 0.00047 0.00400 -0.01149 0.00000 -0.05397 18 4PX 0.00000 0.00000 0.00000 0.10580 0.00000 19 4PY -0.03773 0.07787 0.05397 0.00000 -0.15778 20 4PZ -0.00137 0.00280 -0.00534 0.00000 -0.00682 21 5PX 0.00000 0.00000 0.00000 0.07464 0.00000 22 5PY -0.00961 0.02386 0.01306 0.00000 -0.05895 23 5PZ -0.00447 0.00785 0.00450 0.00000 0.00846 24 6D 0 0.00299 -0.00640 -0.00545 0.00000 0.00783 25 6D+1 0.00000 0.00000 0.00000 -0.00177 0.00000 26 6D-1 0.00006 -0.00004 0.00116 0.00000 -0.00022 27 6D+2 0.00362 -0.00661 -0.00478 0.00000 0.00697 28 6D-2 0.00000 0.00000 0.00000 0.01013 0.00000 29 3 C 1S 0.00801 -0.01644 -0.00261 0.00000 -0.01751 30 2S -0.01643 0.03131 0.00370 0.00000 0.03549 31 3S 0.00186 0.00239 -0.01366 0.00000 0.02401 32 4PX 0.00000 0.00000 0.00000 0.09267 0.00000 33 4PY 0.01714 -0.03602 -0.04400 0.00000 -0.02986 34 4PZ -0.03293 0.06736 0.05668 0.00000 0.07083 35 5PX 0.00000 0.00000 0.00000 0.05890 0.00000 36 5PY 0.00168 -0.00756 -0.01272 0.00000 -0.02148 37 5PZ -0.00375 0.00930 0.00270 0.00000 0.01426 38 6D 0 -0.00315 0.00602 0.00681 0.00000 0.01058 39 6D+1 0.00000 0.00000 0.00000 0.00734 0.00000 40 6D-1 0.00371 -0.00734 -0.00535 0.00000 0.00208 41 6D+2 0.00002 0.00052 0.00222 0.00000 0.00486 42 6D-2 0.00000 0.00000 0.00000 -0.00575 0.00000 43 4 C 1S -0.00150 0.00250 0.00617 0.00000 -0.00587 44 2S 0.00270 -0.00515 -0.00756 0.00000 0.01391 45 3S 0.00016 -0.00076 0.00246 0.00000 0.02354 46 4PX 0.00000 0.00000 0.00000 0.00228 0.00000 47 4PY 0.00422 -0.00920 -0.02339 0.00000 0.01623 48 4PZ 0.00535 -0.01356 -0.00513 0.00000 0.01728 49 5PX 0.00000 0.00000 0.00000 -0.01139 0.00000 50 5PY 0.00391 -0.00865 -0.00892 0.00000 0.01613 51 5PZ 0.00019 -0.00045 -0.00072 0.00000 0.00918 52 6D 0 0.00122 -0.00262 -0.00274 0.00000 0.00535 53 6D+1 0.00000 0.00000 0.00000 0.00957 0.00000 54 6D-1 -0.00128 0.00257 0.00276 0.00000 -0.00563 55 6D+2 0.00043 -0.00120 -0.00045 0.00000 0.00381 56 6D-2 0.00000 0.00000 0.00000 0.00109 0.00000 57 5 N 1S -0.00034 0.00078 -0.00812 0.00000 -0.00132 58 2S 0.00095 -0.00143 0.01130 0.00000 0.00144 59 3S -0.00401 0.00666 0.02216 0.00000 0.00601 60 4PX 0.00000 0.00000 0.00000 -0.00132 0.00000 61 4PY -0.00025 0.00054 0.00430 0.00000 0.00297 62 4PZ 0.00990 -0.02146 -0.03691 0.00000 -0.01198 63 5PX 0.00000 0.00000 0.00000 -0.00949 0.00000 64 5PY -0.00091 0.00247 0.00500 0.00000 0.00444 65 5PZ 0.00765 -0.01743 -0.02683 0.00000 -0.01295 66 6D 0 -0.00033 0.00070 -0.00031 0.00000 0.00091 67 6D+1 0.00000 0.00000 0.00000 0.00363 0.00000 68 6D-1 0.00020 -0.00052 0.00007 0.00000 -0.00170 69 6D+2 -0.00077 0.00154 0.00177 0.00000 0.00150 70 6D-2 0.00000 0.00000 0.00000 0.00527 0.00000 71 6 N 1S -0.00112 0.00149 0.00236 0.00000 -0.00068 72 2S 0.00207 -0.00336 0.00069 0.00000 0.00022 73 3S 0.00255 -0.00350 0.00052 0.00000 -0.00189 74 4PX 0.00000 0.00000 0.00000 -0.05898 0.00000 75 4PY 0.00236 -0.00556 -0.00692 0.00000 -0.00494 76 4PZ 0.00304 -0.00488 -0.02766 0.00000 0.00998 77 5PX 0.00000 0.00000 0.00000 -0.05345 0.00000 78 5PY 0.00207 -0.00434 -0.00805 0.00000 -0.00374 79 5PZ 0.00106 -0.00094 -0.01488 0.00000 0.00536 80 6D 0 0.00023 -0.00040 -0.00203 0.00000 0.00118 81 6D+1 0.00000 0.00000 0.00000 -0.00231 0.00000 82 6D-1 0.00076 -0.00172 -0.00237 0.00000 0.00001 83 6D+2 0.00005 -0.00021 -0.00050 0.00000 0.00058 84 6D-2 0.00000 0.00000 0.00000 -0.00170 0.00000 85 7 H 1S 0.00854 -0.01871 -0.04225 0.00000 -0.02356 86 2S 0.00518 -0.00965 -0.01609 0.00000 -0.01961 87 3PX 0.00000 0.00000 0.00000 0.00329 0.00000 88 3PY -0.00016 0.00025 0.00235 0.00000 -0.00113 89 3PZ -0.00072 0.00149 0.00099 0.00000 0.00076 90 8 H 1S -0.00355 0.00816 0.01584 0.00000 -0.01762 91 2S -0.00157 0.00369 0.00573 0.00000 -0.01483 92 3PX 0.00000 0.00000 0.00000 0.00017 0.00000 93 3PY 0.00003 -0.00004 0.00070 0.00000 0.00046 94 3PZ -0.00003 0.00003 0.00037 0.00000 -0.00040 95 9 H 1S -0.04064 0.07635 0.07152 0.00000 0.08972 96 2S -0.00621 0.01244 0.01476 0.00000 0.03085 97 3PX 0.00000 0.00000 0.00000 0.00522 0.00000 98 3PY 0.00307 -0.00541 -0.00428 0.00000 0.00050 99 3PZ 0.00480 -0.00839 -0.00718 0.00000 -0.00746 100 10 H 1S 0.00724 -0.01582 -0.02743 0.00000 0.02518 101 2S 0.00472 -0.00870 -0.01173 0.00000 0.01610 102 3PX 0.00000 0.00000 0.00000 0.00378 0.00000 103 3PY -0.00058 0.00126 0.00001 0.00000 -0.00358 104 3PZ -0.00049 0.00088 0.00182 0.00000 -0.00126 6 7 8 9 10 6 4PZ 0.20112 7 5PX 0.00000 0.07526 8 5PY -0.00984 0.00000 0.04000 9 5PZ 0.07399 0.00000 -0.00877 0.03212 10 6D 0 -0.00387 0.00000 0.00386 -0.00146 0.00115 11 6D+1 0.00000 -0.00483 0.00000 0.00000 0.00000 12 6D-1 0.01332 0.00000 -0.00070 0.00512 -0.00011 13 6D+2 -0.00059 0.00000 0.00260 -0.00007 0.00062 14 6D-2 0.00000 -0.00370 0.00000 0.00000 0.00000 15 2 C 1S -0.00137 0.00000 0.00961 -0.00447 0.00299 16 2S 0.00280 0.00000 -0.02386 0.00785 -0.00640 17 3S -0.00534 0.00000 -0.01306 0.00450 -0.00545 18 4PX 0.00000 0.07464 0.00000 0.00000 0.00000 19 4PY 0.00682 0.00000 -0.05895 -0.00846 -0.00783 20 4PZ 0.00588 0.00000 -0.00332 -0.00232 -0.00056 21 5PX 0.00000 0.05343 0.00000 0.00000 0.00000 22 5PY 0.00332 0.00000 -0.01422 -0.00669 -0.00394 23 5PZ -0.00232 0.00000 0.00669 -0.00559 0.00056 24 6D 0 -0.00056 0.00000 0.00394 0.00056 0.00027 25 6D+1 0.00000 -0.00094 0.00000 0.00000 0.00000 26 6D-1 0.01192 0.00000 -0.00097 0.00474 -0.00020 27 6D+2 -0.00010 0.00000 0.00289 0.00040 0.00033 28 6D-2 0.00000 0.00740 0.00000 0.00000 0.00000 29 3 C 1S 0.03329 0.00000 0.00296 0.00674 -0.00295 30 2S -0.07037 0.00000 -0.00199 -0.01464 0.00562 31 3S -0.05162 0.00000 -0.00118 -0.00768 0.00287 32 4PX 0.00000 0.06287 0.00000 0.00000 0.00000 33 4PY 0.06501 0.00000 -0.00212 0.02544 -0.00911 34 4PZ -0.12156 0.00000 0.04433 -0.06061 0.00316 35 5PX 0.00000 0.04027 0.00000 0.00000 0.00000 36 5PY 0.03443 0.00000 -0.00937 0.01342 -0.00372 37 5PZ -0.02502 0.00000 0.00068 -0.00802 0.00108 38 6D 0 -0.00183 0.00000 0.00528 -0.00152 0.00110 39 6D+1 0.00000 0.00579 0.00000 0.00000 0.00000 40 6D-1 0.01069 0.00000 -0.00154 0.00521 0.00040 41 6D+2 0.00101 0.00000 0.00304 -0.00026 0.00027 42 6D-2 0.00000 -0.00370 0.00000 0.00000 0.00000 43 4 C 1S -0.00177 0.00000 -0.00832 -0.00145 0.00022 44 2S 0.00263 0.00000 0.01577 0.00175 -0.00033 45 3S 0.01224 0.00000 0.01724 0.00333 0.00057 46 4PX 0.00000 -0.00447 0.00000 0.00000 0.00000 47 4PY 0.00235 0.00000 0.02604 0.00202 -0.00060 48 4PZ 0.00809 0.00000 -0.00604 0.01504 0.00020 49 5PX 0.00000 -0.01210 0.00000 0.00000 0.00000 50 5PY 0.00617 0.00000 0.01214 0.00489 0.00045 51 5PZ 0.00860 0.00000 0.00430 0.00240 -0.00006 52 6D 0 -0.00128 0.00000 0.00279 0.00105 0.00020 53 6D+1 0.00000 0.00745 0.00000 0.00000 0.00000 54 6D-1 -0.00039 0.00000 -0.00313 0.00070 -0.00030 55 6D+2 0.00000 0.00000 0.00148 0.00054 0.00019 56 6D-2 0.00000 0.00023 0.00000 0.00000 0.00000 57 5 N 1S -0.00238 0.00000 -0.00322 0.00525 -0.00140 58 2S 0.00549 0.00000 0.01265 -0.00830 0.00234 59 3S 0.00809 0.00000 0.02339 -0.01266 0.00191 60 4PX 0.00000 -0.01006 0.00000 0.00000 0.00000 61 4PY 0.00068 0.00000 0.01777 0.00415 0.00182 62 4PZ 0.03745 0.00000 -0.05221 0.03830 0.00488 63 5PX 0.00000 -0.01314 0.00000 0.00000 0.00000 64 5PY -0.00370 0.00000 0.01353 -0.00139 0.00066 65 5PZ 0.03782 0.00000 -0.04282 0.03200 0.00220 66 6D 0 -0.00172 0.00000 -0.00182 0.00082 0.00064 67 6D+1 0.00000 0.00205 0.00000 0.00000 0.00000 68 6D-1 0.00053 0.00000 -0.00128 0.00128 -0.00001 69 6D+2 -0.00210 0.00000 0.00161 -0.00075 0.00022 70 6D-2 0.00000 0.00445 0.00000 0.00000 0.00000 71 6 N 1S -0.00231 0.00000 0.00229 -0.00287 0.00016 72 2S 0.00541 0.00000 -0.00860 0.00596 -0.00048 73 3S 0.00880 0.00000 -0.01534 0.01191 -0.00080 74 4PX 0.00000 -0.05302 0.00000 0.00000 0.00000 75 4PY 0.00995 0.00000 -0.00840 -0.00526 -0.00131 76 4PZ 0.00509 0.00000 0.03112 -0.01243 -0.00035 77 5PX 0.00000 -0.04589 0.00000 0.00000 0.00000 78 5PY 0.00524 0.00000 -0.00273 -0.00275 -0.00106 79 5PZ 0.00048 0.00000 0.02350 -0.01391 -0.00081 80 6D 0 -0.00007 0.00000 0.00262 -0.00023 -0.00004 81 6D+1 0.00000 -0.00238 0.00000 0.00000 0.00000 82 6D-1 0.00184 0.00000 -0.00216 0.00144 0.00016 83 6D+2 -0.00028 0.00000 0.00072 0.00075 -0.00002 84 6D-2 0.00000 -0.00178 0.00000 0.00000 0.00000 85 7 H 1S 0.02279 0.00000 -0.01388 0.01767 -0.00551 86 2S 0.00937 0.00000 -0.00731 0.00516 -0.00275 87 3PX 0.00000 0.00226 0.00000 0.00000 0.00000 88 3PY -0.00029 0.00000 0.00007 -0.00093 0.00014 89 3PZ -0.00329 0.00000 0.00115 -0.00162 -0.00004 90 8 H 1S -0.00082 0.00000 -0.01670 -0.00315 -0.00033 91 2S 0.00207 0.00000 -0.01097 -0.00007 -0.00051 92 3PX 0.00000 -0.00007 0.00000 0.00000 0.00000 93 3PY -0.00006 0.00000 -0.00030 -0.00003 0.00003 94 3PZ 0.00039 0.00000 -0.00077 0.00058 -0.00001 95 9 H 1S 0.14275 0.00000 0.02602 0.04574 0.00438 96 2S 0.05243 0.00000 0.00595 0.01937 0.00177 97 3PX 0.00000 0.00375 0.00000 0.00000 0.00000 98 3PY -0.00725 0.00000 0.00031 -0.00212 0.00014 99 3PZ -0.00654 0.00000 -0.00245 -0.00163 -0.00045 100 10 H 1S -0.01096 0.00000 0.01438 0.00066 -0.00014 101 2S -0.01567 0.00000 0.01016 -0.00599 0.00057 102 3PX 0.00000 0.00268 0.00000 0.00000 0.00000 103 3PY -0.00012 0.00000 -0.00140 0.00010 -0.00026 104 3PZ -0.00151 0.00000 -0.00080 -0.00115 0.00012 11 12 13 14 15 11 6D+1 0.00057 12 6D-1 0.00000 0.00192 13 6D+2 0.00000 0.00014 0.00061 14 6D-2 -0.00009 0.00000 0.00000 0.00079 15 2 C 1S 0.00000 -0.00006 0.00362 0.00000 1.03160 16 2S 0.00000 0.00004 -0.00661 0.00000 -0.05542 17 3S 0.00000 -0.00116 -0.00478 0.00000 -0.06681 18 4PX -0.00177 0.00000 0.00000 -0.01013 0.00000 19 4PY 0.00000 -0.00022 -0.00697 0.00000 -0.00052 20 4PZ 0.00000 -0.01192 -0.00010 0.00000 0.00112 21 5PX -0.00094 0.00000 0.00000 -0.00740 0.00000 22 5PY 0.00000 -0.00097 -0.00289 0.00000 -0.00146 23 5PZ 0.00000 -0.00474 0.00040 0.00000 0.00844 24 6D 0 0.00000 0.00020 0.00033 0.00000 -0.00054 25 6D+1 -0.00013 0.00000 0.00000 0.00057 0.00000 26 6D-1 0.00000 0.00164 -0.00004 0.00000 -0.00112 27 6D+2 0.00000 0.00004 0.00046 0.00000 0.00183 28 6D-2 -0.00057 0.00000 0.00000 -0.00017 0.00000 29 3 C 1S 0.00000 0.00394 0.00031 0.00000 -0.00150 30 2S 0.00000 -0.00794 0.00020 0.00000 0.00270 31 3S 0.00000 -0.00652 0.00026 0.00000 0.00016 32 4PX -0.00899 0.00000 0.00000 0.00344 0.00000 33 4PY 0.00000 -0.00127 -0.00415 0.00000 -0.00422 34 4PZ 0.00000 -0.01108 -0.00091 0.00000 0.00535 35 5PX -0.00632 0.00000 0.00000 0.00338 0.00000 36 5PY 0.00000 0.00054 -0.00206 0.00000 -0.00391 37 5PZ 0.00000 -0.00319 -0.00019 0.00000 0.00019 38 6D 0 0.00000 0.00027 0.00049 0.00000 0.00122 39 6D+1 0.00003 0.00000 0.00000 -0.00074 0.00000 40 6D-1 0.00000 0.00100 0.00054 0.00000 0.00128 41 6D+2 0.00000 0.00026 0.00024 0.00000 0.00043 42 6D-2 0.00056 0.00000 0.00000 -0.00015 0.00000 43 4 C 1S 0.00000 -0.00203 -0.00020 0.00000 0.00801 44 2S 0.00000 0.00426 0.00011 0.00000 -0.01643 45 3S 0.00000 0.00402 0.00093 0.00000 0.00186 46 4PX 0.00301 0.00000 0.00000 -0.00797 0.00000 47 4PY 0.00000 0.00353 -0.00117 0.00000 -0.01714 48 4PZ 0.00000 0.00801 -0.00064 0.00000 -0.03293 49 5PX 0.00302 0.00000 0.00000 -0.00550 0.00000 50 5PY 0.00000 0.00267 0.00035 0.00000 -0.00168 51 5PZ 0.00000 0.00183 -0.00011 0.00000 -0.00375 52 6D 0 0.00000 0.00004 0.00011 0.00000 -0.00315 53 6D+1 -0.00027 0.00000 0.00000 -0.00046 0.00000 54 6D-1 0.00000 0.00070 -0.00034 0.00000 -0.00371 55 6D+2 0.00000 -0.00004 0.00013 0.00000 0.00002 56 6D-2 0.00005 0.00000 0.00000 -0.00044 0.00000 57 5 N 1S 0.00000 -0.00074 -0.00090 0.00000 -0.00112 58 2S 0.00000 0.00153 0.00168 0.00000 0.00207 59 3S 0.00000 0.00172 0.00156 0.00000 0.00255 60 4PX -0.00570 0.00000 0.00000 0.00686 0.00000 61 4PY 0.00000 0.00286 0.00159 0.00000 -0.00236 62 4PZ 0.00000 0.00373 0.00229 0.00000 0.00304 63 5PX -0.00388 0.00000 0.00000 0.00567 0.00000 64 5PY 0.00000 0.00092 0.00057 0.00000 -0.00207 65 5PZ 0.00000 0.00295 0.00095 0.00000 0.00106 66 6D 0 0.00000 0.00015 0.00027 0.00000 0.00023 67 6D+1 -0.00060 0.00000 0.00000 0.00042 0.00000 68 6D-1 0.00000 0.00016 -0.00001 0.00000 -0.00076 69 6D+2 0.00000 0.00008 0.00013 0.00000 0.00005 70 6D-2 -0.00018 0.00000 0.00000 -0.00007 0.00000 71 6 N 1S 0.00000 0.00052 0.00007 0.00000 -0.00034 72 2S 0.00000 -0.00114 -0.00034 0.00000 0.00095 73 3S 0.00000 -0.00130 -0.00071 0.00000 -0.00401 74 4PX 0.00196 0.00000 0.00000 -0.00042 0.00000 75 4PY 0.00000 -0.00079 -0.00109 0.00000 0.00025 76 4PZ 0.00000 -0.00254 0.00023 0.00000 0.00990 77 5PX 0.00195 0.00000 0.00000 0.00011 0.00000 78 5PY 0.00000 -0.00090 -0.00072 0.00000 0.00091 79 5PZ 0.00000 -0.00289 -0.00011 0.00000 0.00765 80 6D 0 0.00000 0.00009 -0.00001 0.00000 -0.00033 81 6D+1 0.00019 0.00000 0.00000 -0.00033 0.00000 82 6D-1 0.00000 0.00017 0.00005 0.00000 -0.00020 83 6D+2 0.00000 0.00015 -0.00001 0.00000 -0.00077 84 6D-2 -0.00030 0.00000 0.00000 0.00053 0.00000 85 7 H 1S 0.00000 -0.00495 -0.00384 0.00000 -0.00355 86 2S 0.00000 -0.00137 -0.00154 0.00000 -0.00157 87 3PX -0.00031 0.00000 0.00000 0.00011 0.00000 88 3PY 0.00000 0.00051 0.00020 0.00000 -0.00003 89 3PZ 0.00000 -0.00036 -0.00009 0.00000 -0.00003 90 8 H 1S 0.00000 -0.00123 0.00060 0.00000 0.00854 91 2S 0.00000 -0.00036 -0.00007 0.00000 0.00518 92 3PX 0.00011 0.00000 0.00000 -0.00028 0.00000 93 3PY 0.00000 -0.00001 0.00010 0.00000 0.00016 94 3PZ 0.00000 0.00025 -0.00002 0.00000 -0.00072 95 9 H 1S 0.00000 0.00965 0.00081 0.00000 0.00724 96 2S 0.00000 0.00468 0.00092 0.00000 0.00472 97 3PX -0.00025 0.00000 0.00000 -0.00019 0.00000 98 3PY 0.00000 -0.00040 0.00024 0.00000 0.00058 99 3PZ 0.00000 -0.00025 0.00000 0.00000 -0.00049 100 10 H 1S 0.00000 -0.00958 -0.00055 0.00000 -0.04064 101 2S 0.00000 -0.00430 0.00038 0.00000 -0.00621 102 3PX -0.00006 0.00000 0.00000 -0.00037 0.00000 103 3PY 0.00000 -0.00046 -0.00026 0.00000 -0.00307 104 3PZ 0.00000 0.00031 0.00013 0.00000 0.00480 16 17 18 19 20 16 2S 0.14749 17 3S 0.11223 0.09795 18 4PX 0.00000 0.00000 0.14511 19 4PY 0.00297 -0.01436 0.00000 0.20733 20 4PZ -0.00567 0.00224 0.00000 0.00547 0.20112 21 5PX 0.00000 0.00000 0.10393 0.00000 0.00000 22 5PY 0.00059 -0.00627 0.00000 0.07723 0.00984 23 5PZ -0.01445 -0.01182 0.00000 0.00425 0.07399 24 6D 0 0.00179 0.00263 0.00000 -0.01257 -0.00387 25 6D+1 0.00000 0.00000 -0.00699 0.00000 0.00000 26 6D-1 0.00190 -0.00039 0.00000 -0.00063 -0.01332 27 6D+2 -0.00468 -0.00218 0.00000 -0.00789 -0.00059 28 6D-2 0.00000 0.00000 0.00516 0.00000 0.00000 29 3 C 1S 0.00250 0.00617 0.00000 0.00587 -0.00177 30 2S -0.00515 -0.00756 0.00000 -0.01391 0.00263 31 3S -0.00076 0.00246 0.00000 -0.02354 0.01224 32 4PX 0.00000 0.00000 0.00228 0.00000 0.00000 33 4PY 0.00920 0.02339 0.00000 0.01623 -0.00235 34 4PZ -0.01356 -0.00513 0.00000 -0.01728 0.00809 35 5PX 0.00000 0.00000 -0.01139 0.00000 0.00000 36 5PY 0.00865 0.00892 0.00000 0.01613 -0.00617 37 5PZ -0.00045 -0.00072 0.00000 -0.00918 0.00860 38 6D 0 -0.00262 -0.00274 0.00000 -0.00535 -0.00128 39 6D+1 0.00000 0.00000 0.00957 0.00000 0.00000 40 6D-1 -0.00257 -0.00276 0.00000 -0.00563 0.00039 41 6D+2 -0.00120 -0.00045 0.00000 -0.00381 0.00000 42 6D-2 0.00000 0.00000 -0.00109 0.00000 0.00000 43 4 C 1S -0.01644 -0.00261 0.00000 0.01751 0.03329 44 2S 0.03131 0.00370 0.00000 -0.03549 -0.07037 45 3S 0.00239 -0.01366 0.00000 -0.02401 -0.05162 46 4PX 0.00000 0.00000 0.09267 0.00000 0.00000 47 4PY 0.03602 0.04400 0.00000 -0.02986 -0.06501 48 4PZ 0.06736 0.05668 0.00000 -0.07083 -0.12156 49 5PX 0.00000 0.00000 0.05890 0.00000 0.00000 50 5PY 0.00756 0.01272 0.00000 -0.02148 -0.03443 51 5PZ 0.00930 0.00270 0.00000 -0.01426 -0.02502 52 6D 0 0.00602 0.00681 0.00000 -0.01058 -0.00183 53 6D+1 0.00000 0.00000 0.00734 0.00000 0.00000 54 6D-1 0.00734 0.00535 0.00000 0.00208 -0.01069 55 6D+2 0.00052 0.00222 0.00000 -0.00486 0.00101 56 6D-2 0.00000 0.00000 0.00575 0.00000 0.00000 57 5 N 1S 0.00149 0.00236 0.00000 0.00068 -0.00231 58 2S -0.00336 0.00069 0.00000 -0.00022 0.00541 59 3S -0.00350 0.00052 0.00000 0.00189 0.00880 60 4PX 0.00000 0.00000 -0.05898 0.00000 0.00000 61 4PY 0.00556 0.00692 0.00000 -0.00494 -0.00995 62 4PZ -0.00488 -0.02766 0.00000 -0.00998 0.00509 63 5PX 0.00000 0.00000 -0.05345 0.00000 0.00000 64 5PY 0.00434 0.00805 0.00000 -0.00374 -0.00524 65 5PZ -0.00094 -0.01488 0.00000 -0.00536 0.00048 66 6D 0 -0.00040 -0.00203 0.00000 -0.00118 -0.00007 67 6D+1 0.00000 0.00000 -0.00231 0.00000 0.00000 68 6D-1 0.00172 0.00237 0.00000 0.00001 -0.00184 69 6D+2 -0.00021 -0.00050 0.00000 -0.00058 -0.00028 70 6D-2 0.00000 0.00000 0.00170 0.00000 0.00000 71 6 N 1S 0.00078 -0.00812 0.00000 0.00132 -0.00238 72 2S -0.00143 0.01130 0.00000 -0.00144 0.00549 73 3S 0.00666 0.02216 0.00000 -0.00601 0.00809 74 4PX 0.00000 0.00000 -0.00132 0.00000 0.00000 75 4PY -0.00054 -0.00430 0.00000 0.00297 -0.00068 76 4PZ -0.02146 -0.03691 0.00000 0.01198 0.03745 77 5PX 0.00000 0.00000 -0.00949 0.00000 0.00000 78 5PY -0.00247 -0.00500 0.00000 0.00444 0.00370 79 5PZ -0.01743 -0.02683 0.00000 0.01295 0.03782 80 6D 0 0.00070 -0.00031 0.00000 -0.00091 -0.00172 81 6D+1 0.00000 0.00000 0.00363 0.00000 0.00000 82 6D-1 0.00052 -0.00007 0.00000 -0.00170 -0.00053 83 6D+2 0.00154 0.00177 0.00000 -0.00150 -0.00210 84 6D-2 0.00000 0.00000 -0.00527 0.00000 0.00000 85 7 H 1S 0.00816 0.01584 0.00000 0.01762 -0.00082 86 2S 0.00369 0.00573 0.00000 0.01483 0.00207 87 3PX 0.00000 0.00000 0.00017 0.00000 0.00000 88 3PY 0.00004 -0.00070 0.00000 0.00046 0.00006 89 3PZ 0.00003 0.00037 0.00000 0.00040 0.00039 90 8 H 1S -0.01871 -0.04225 0.00000 0.02356 0.02279 91 2S -0.00965 -0.01609 0.00000 0.01961 0.00937 92 3PX 0.00000 0.00000 0.00329 0.00000 0.00000 93 3PY -0.00025 -0.00235 0.00000 -0.00113 0.00029 94 3PZ 0.00149 0.00099 0.00000 -0.00076 -0.00329 95 9 H 1S -0.01582 -0.02743 0.00000 -0.02518 -0.01096 96 2S -0.00870 -0.01173 0.00000 -0.01610 -0.01567 97 3PX 0.00000 0.00000 0.00378 0.00000 0.00000 98 3PY -0.00126 -0.00001 0.00000 -0.00358 0.00012 99 3PZ 0.00088 0.00182 0.00000 0.00126 -0.00151 100 10 H 1S 0.07635 0.07152 0.00000 -0.08972 0.14275 101 2S 0.01244 0.01476 0.00000 -0.03085 0.05243 102 3PX 0.00000 0.00000 0.00522 0.00000 0.00000 103 3PY 0.00541 0.00428 0.00000 0.00050 0.00725 104 3PZ -0.00839 -0.00718 0.00000 0.00746 -0.00654 21 22 23 24 25 21 5PX 0.07526 22 5PY 0.00000 0.04000 23 5PZ 0.00000 0.00877 0.03212 24 6D 0 0.00000 -0.00386 -0.00146 0.00115 25 6D+1 -0.00483 0.00000 0.00000 0.00000 0.00057 26 6D-1 0.00000 -0.00070 -0.00512 0.00011 0.00000 27 6D+2 0.00000 -0.00260 -0.00007 0.00062 0.00000 28 6D-2 0.00370 0.00000 0.00000 0.00000 0.00009 29 3 C 1S 0.00000 0.00832 -0.00145 0.00022 0.00000 30 2S 0.00000 -0.01577 0.00175 -0.00033 0.00000 31 3S 0.00000 -0.01724 0.00333 0.00057 0.00000 32 4PX -0.00447 0.00000 0.00000 0.00000 0.00301 33 4PY 0.00000 0.02604 -0.00202 0.00060 0.00000 34 4PZ 0.00000 0.00604 0.01504 0.00020 0.00000 35 5PX -0.01210 0.00000 0.00000 0.00000 0.00302 36 5PY 0.00000 0.01214 -0.00489 -0.00045 0.00000 37 5PZ 0.00000 -0.00430 0.00240 -0.00006 0.00000 38 6D 0 0.00000 -0.00279 0.00105 0.00020 0.00000 39 6D+1 0.00745 0.00000 0.00000 0.00000 -0.00027 40 6D-1 0.00000 -0.00313 -0.00070 0.00030 0.00000 41 6D+2 0.00000 -0.00148 0.00054 0.00019 0.00000 42 6D-2 -0.00023 0.00000 0.00000 0.00000 -0.00005 43 4 C 1S 0.00000 -0.00296 0.00674 -0.00295 0.00000 44 2S 0.00000 0.00199 -0.01464 0.00562 0.00000 45 3S 0.00000 0.00118 -0.00768 0.00287 0.00000 46 4PX 0.06287 0.00000 0.00000 0.00000 -0.00899 47 4PY 0.00000 -0.00212 -0.02544 0.00911 0.00000 48 4PZ 0.00000 -0.04433 -0.06061 0.00316 0.00000 49 5PX 0.04027 0.00000 0.00000 0.00000 -0.00632 50 5PY 0.00000 -0.00937 -0.01342 0.00372 0.00000 51 5PZ 0.00000 -0.00068 -0.00802 0.00108 0.00000 52 6D 0 0.00000 -0.00528 -0.00152 0.00110 0.00000 53 6D+1 0.00579 0.00000 0.00000 0.00000 0.00003 54 6D-1 0.00000 -0.00154 -0.00521 -0.00040 0.00000 55 6D+2 0.00000 -0.00304 -0.00026 0.00027 0.00000 56 6D-2 0.00370 0.00000 0.00000 0.00000 -0.00056 57 5 N 1S 0.00000 -0.00229 -0.00287 0.00016 0.00000 58 2S 0.00000 0.00860 0.00596 -0.00048 0.00000 59 3S 0.00000 0.01534 0.01191 -0.00080 0.00000 60 4PX -0.05302 0.00000 0.00000 0.00000 0.00196 61 4PY 0.00000 -0.00840 0.00526 0.00131 0.00000 62 4PZ 0.00000 -0.03112 -0.01243 -0.00035 0.00000 63 5PX -0.04589 0.00000 0.00000 0.00000 0.00195 64 5PY 0.00000 -0.00273 0.00275 0.00106 0.00000 65 5PZ 0.00000 -0.02350 -0.01391 -0.00081 0.00000 66 6D 0 0.00000 -0.00262 -0.00023 -0.00004 0.00000 67 6D+1 -0.00238 0.00000 0.00000 0.00000 0.00019 68 6D-1 0.00000 -0.00216 -0.00144 -0.00016 0.00000 69 6D+2 0.00000 -0.00072 0.00075 -0.00002 0.00000 70 6D-2 0.00178 0.00000 0.00000 0.00000 0.00030 71 6 N 1S 0.00000 0.00322 0.00525 -0.00140 0.00000 72 2S 0.00000 -0.01265 -0.00830 0.00234 0.00000 73 3S 0.00000 -0.02339 -0.01266 0.00191 0.00000 74 4PX -0.01006 0.00000 0.00000 0.00000 -0.00570 75 4PY 0.00000 0.01777 -0.00415 -0.00182 0.00000 76 4PZ 0.00000 0.05221 0.03830 0.00488 0.00000 77 5PX -0.01314 0.00000 0.00000 0.00000 -0.00388 78 5PY 0.00000 0.01353 0.00139 -0.00066 0.00000 79 5PZ 0.00000 0.04282 0.03200 0.00220 0.00000 80 6D 0 0.00000 0.00182 0.00082 0.00064 0.00000 81 6D+1 0.00205 0.00000 0.00000 0.00000 -0.00060 82 6D-1 0.00000 -0.00128 -0.00128 0.00001 0.00000 83 6D+2 0.00000 -0.00161 -0.00075 0.00022 0.00000 84 6D-2 -0.00445 0.00000 0.00000 0.00000 0.00018 85 7 H 1S 0.00000 0.01670 -0.00315 -0.00033 0.00000 86 2S 0.00000 0.01097 -0.00007 -0.00051 0.00000 87 3PX -0.00007 0.00000 0.00000 0.00000 0.00011 88 3PY 0.00000 -0.00030 0.00003 -0.00003 0.00000 89 3PZ 0.00000 0.00077 0.00058 -0.00001 0.00000 90 8 H 1S 0.00000 0.01388 0.01767 -0.00551 0.00000 91 2S 0.00000 0.00731 0.00516 -0.00275 0.00000 92 3PX 0.00226 0.00000 0.00000 0.00000 -0.00031 93 3PY 0.00000 0.00007 0.00093 -0.00014 0.00000 94 3PZ 0.00000 -0.00115 -0.00162 -0.00004 0.00000 95 9 H 1S 0.00000 -0.01438 0.00066 -0.00014 0.00000 96 2S 0.00000 -0.01016 -0.00599 0.00057 0.00000 97 3PX 0.00268 0.00000 0.00000 0.00000 -0.00006 98 3PY 0.00000 -0.00140 -0.00010 0.00026 0.00000 99 3PZ 0.00000 0.00080 -0.00115 0.00012 0.00000 100 10 H 1S 0.00000 -0.02602 0.04574 0.00438 0.00000 101 2S 0.00000 -0.00595 0.01937 0.00177 0.00000 102 3PX 0.00375 0.00000 0.00000 0.00000 -0.00025 103 3PY 0.00000 0.00031 0.00212 -0.00014 0.00000 104 3PZ 0.00000 0.00245 -0.00163 -0.00045 0.00000 26 27 28 29 30 26 6D-1 0.00192 27 6D+2 -0.00014 0.00061 28 6D-2 0.00000 0.00000 0.00079 29 3 C 1S 0.00203 -0.00020 0.00000 1.03083 30 2S -0.00426 0.00011 0.00000 -0.05700 0.15541 31 3S -0.00402 0.00093 0.00000 -0.05447 0.10269 32 4PX 0.00000 0.00000 0.00797 0.00000 0.00000 33 4PY 0.00353 0.00117 0.00000 -0.00020 -0.00458 34 4PZ -0.00801 -0.00064 0.00000 -0.00156 0.00099 35 5PX 0.00000 0.00000 0.00550 0.00000 0.00000 36 5PY 0.00267 -0.00035 0.00000 0.00040 -0.00387 37 5PZ -0.00183 -0.00011 0.00000 -0.01319 0.02214 38 6D 0 -0.00004 0.00011 0.00000 -0.00155 0.00401 39 6D+1 0.00000 0.00000 0.00046 0.00000 0.00000 40 6D-1 0.00070 0.00034 0.00000 -0.00059 0.00141 41 6D+2 0.00004 0.00013 0.00000 0.00108 -0.00370 42 6D-2 0.00000 0.00000 -0.00044 0.00000 0.00000 43 4 C 1S -0.00394 0.00031 0.00000 -0.00190 0.00322 44 2S 0.00794 0.00020 0.00000 0.00322 -0.00657 45 3S 0.00652 0.00026 0.00000 0.00275 -0.00688 46 4PX 0.00000 0.00000 -0.00344 0.00000 0.00000 47 4PY -0.00127 0.00415 0.00000 0.00387 -0.00924 48 4PZ 0.01108 -0.00091 0.00000 -0.00051 0.00272 49 5PX 0.00000 0.00000 -0.00338 0.00000 0.00000 50 5PY 0.00054 0.00206 0.00000 0.00169 -0.00344 51 5PZ 0.00319 -0.00019 0.00000 0.00343 -0.00632 52 6D 0 -0.00027 0.00049 0.00000 -0.00095 0.00221 53 6D+1 0.00000 0.00000 0.00074 0.00000 0.00000 54 6D-1 0.00100 -0.00054 0.00000 -0.00007 0.00023 55 6D+2 -0.00026 0.00024 0.00000 -0.00053 0.00104 56 6D-2 0.00000 0.00000 -0.00015 0.00000 0.00000 57 5 N 1S -0.00052 0.00007 0.00000 0.00612 -0.01015 58 2S 0.00114 -0.00034 0.00000 -0.01057 0.01633 59 3S 0.00130 -0.00071 0.00000 -0.00497 -0.00226 60 4PX 0.00000 0.00000 0.00042 0.00000 0.00000 61 4PY -0.00079 0.00109 0.00000 -0.01529 0.03066 62 4PZ 0.00254 0.00023 0.00000 -0.03684 0.08451 63 5PX 0.00000 0.00000 -0.00011 0.00000 0.00000 64 5PY -0.00090 0.00072 0.00000 -0.00699 0.01054 65 5PZ 0.00289 -0.00011 0.00000 -0.02210 0.04879 66 6D 0 -0.00009 -0.00001 0.00000 -0.00385 0.00806 67 6D+1 0.00000 0.00000 0.00033 0.00000 0.00000 68 6D-1 0.00017 -0.00005 0.00000 -0.00253 0.00488 69 6D+2 -0.00015 -0.00001 0.00000 0.00008 0.00044 70 6D-2 0.00000 0.00000 0.00053 0.00000 0.00000 71 6 N 1S 0.00074 -0.00090 0.00000 -0.00050 -0.00038 72 2S -0.00153 0.00168 0.00000 0.00072 0.00077 73 3S -0.00172 0.00156 0.00000 -0.00134 0.00742 74 4PX 0.00000 0.00000 -0.00686 0.00000 0.00000 75 4PY 0.00286 -0.00159 0.00000 0.00855 -0.02095 76 4PZ -0.00373 0.00229 0.00000 0.00654 -0.01756 77 5PX 0.00000 0.00000 -0.00567 0.00000 0.00000 78 5PY 0.00092 -0.00057 0.00000 0.00348 -0.01007 79 5PZ -0.00295 0.00095 0.00000 0.00980 -0.02291 80 6D 0 -0.00015 0.00027 0.00000 0.00037 -0.00078 81 6D+1 0.00000 0.00000 -0.00042 0.00000 0.00000 82 6D-1 0.00016 0.00001 0.00000 -0.00094 0.00225 83 6D+2 -0.00008 0.00013 0.00000 -0.00037 0.00087 84 6D-2 0.00000 0.00000 -0.00007 0.00000 0.00000 85 7 H 1S 0.00123 0.00060 0.00000 -0.04114 0.08113 86 2S 0.00036 -0.00007 0.00000 -0.00538 0.01275 87 3PX 0.00000 0.00000 0.00028 0.00000 0.00000 88 3PY -0.00001 -0.00010 0.00000 0.00546 -0.00994 89 3PZ -0.00025 -0.00002 0.00000 -0.00019 0.00061 90 8 H 1S 0.00495 -0.00384 0.00000 -0.00025 0.00116 91 2S 0.00137 -0.00154 0.00000 0.00074 -0.00082 92 3PX 0.00000 0.00000 -0.00011 0.00000 0.00000 93 3PY 0.00051 -0.00020 0.00000 -0.00007 0.00025 94 3PZ 0.00036 -0.00009 0.00000 -0.00013 0.00036 95 9 H 1S 0.00958 -0.00055 0.00000 0.00712 -0.01695 96 2S 0.00430 0.00038 0.00000 0.00345 -0.00755 97 3PX 0.00000 0.00000 0.00037 0.00000 0.00000 98 3PY -0.00046 0.00026 0.00000 -0.00087 0.00166 99 3PZ -0.00031 0.00013 0.00000 0.00041 -0.00093 100 10 H 1S -0.00965 0.00081 0.00000 -0.00360 0.00756 101 2S -0.00468 0.00092 0.00000 -0.00132 0.00311 102 3PX 0.00000 0.00000 0.00019 0.00000 0.00000 103 3PY -0.00040 -0.00024 0.00000 -0.00013 0.00017 104 3PZ 0.00025 0.00000 0.00000 -0.00015 0.00030 31 32 33 34 35 31 3S 0.07936 32 4PX 0.00000 0.14810 33 4PY 0.01425 0.00000 0.20112 34 4PZ 0.00173 0.00000 -0.00330 0.20394 35 5PX 0.00000 0.10594 0.00000 0.00000 0.07728 36 5PY -0.00141 0.00000 0.07007 -0.00982 0.00000 37 5PZ 0.01555 0.00000 0.00026 0.02929 0.00000 38 6D 0 0.00123 0.00000 -0.01195 0.00050 0.00000 39 6D+1 0.00000 -0.00283 0.00000 0.00000 -0.00253 40 6D-1 -0.00045 0.00000 -0.00495 -0.01753 0.00000 41 6D+2 -0.00232 0.00000 -0.00325 0.00173 0.00000 42 6D-2 0.00000 -0.00932 0.00000 0.00000 -0.00645 43 4 C 1S 0.00275 0.00000 -0.00387 -0.00051 0.00000 44 2S -0.00688 0.00000 0.00924 0.00272 0.00000 45 3S -0.00429 0.00000 0.01048 0.00095 0.00000 46 4PX 0.00000 -0.05971 0.00000 0.00000 -0.05567 47 4PY -0.01048 0.00000 0.01218 0.00076 0.00000 48 4PZ 0.00095 0.00000 -0.00076 -0.01537 0.00000 49 5PX 0.00000 -0.05567 0.00000 0.00000 -0.04841 50 5PY 0.00057 0.00000 0.00081 -0.00812 0.00000 51 5PZ -0.00828 0.00000 0.00828 0.00473 0.00000 52 6D 0 0.00365 0.00000 -0.00157 -0.00127 0.00000 53 6D+1 0.00000 0.00231 0.00000 0.00000 0.00147 54 6D-1 0.00043 0.00000 -0.00061 -0.00231 0.00000 55 6D+2 0.00186 0.00000 -0.00046 -0.00040 0.00000 56 6D-2 0.00000 -0.00139 0.00000 0.00000 -0.00187 57 5 N 1S 0.01171 0.00000 0.01582 0.02381 0.00000 58 2S -0.01787 0.00000 -0.03202 -0.04805 0.00000 59 3S -0.03015 0.00000 -0.02579 -0.03146 0.00000 60 4PX 0.00000 0.11253 0.00000 0.00000 0.08132 61 4PY 0.03456 0.00000 -0.02806 -0.06202 0.00000 62 4PZ 0.05059 0.00000 -0.08606 -0.13484 0.00000 63 5PX 0.00000 0.07932 0.00000 0.00000 0.05839 64 5PY 0.01302 0.00000 -0.00771 -0.01898 0.00000 65 5PZ 0.02997 0.00000 -0.04091 -0.08899 0.00000 66 6D 0 0.00530 0.00000 -0.01062 -0.00795 0.00000 67 6D+1 0.00000 0.01071 0.00000 0.00000 0.00767 68 6D-1 0.00451 0.00000 0.00087 -0.00620 0.00000 69 6D+2 0.00161 0.00000 -0.00411 0.00017 0.00000 70 6D-2 0.00000 0.00180 0.00000 0.00000 0.00162 71 6 N 1S 0.00075 0.00000 -0.00290 -0.00039 0.00000 72 2S -0.00068 0.00000 0.00822 0.00099 0.00000 73 3S 0.01105 0.00000 0.01283 -0.00461 0.00000 74 4PX 0.00000 -0.02002 0.00000 0.00000 -0.02176 75 4PY -0.03996 0.00000 0.02785 0.02955 0.00000 76 4PZ -0.02741 0.00000 0.01684 0.02139 0.00000 77 5PX 0.00000 -0.02175 0.00000 0.00000 -0.02022 78 5PY -0.01778 0.00000 0.02311 0.01754 0.00000 79 5PZ -0.02904 0.00000 0.02047 0.03203 0.00000 80 6D 0 -0.00013 0.00000 0.00095 0.00069 0.00000 81 6D+1 0.00000 -0.00295 0.00000 0.00000 -0.00295 82 6D-1 0.00030 0.00000 -0.00257 -0.00418 0.00000 83 6D+2 0.00286 0.00000 0.00022 -0.00118 0.00000 84 6D-2 0.00000 0.00643 0.00000 0.00000 0.00478 85 7 H 1S 0.06723 0.00000 0.16903 -0.01756 0.00000 86 2S 0.01248 0.00000 0.05666 -0.00557 0.00000 87 3PX 0.00000 0.00503 0.00000 0.00000 0.00360 88 3PY -0.00748 0.00000 -0.01169 0.00110 0.00000 89 3PZ 0.00074 0.00000 0.00204 0.00500 0.00000 90 8 H 1S -0.00005 0.00000 -0.00072 0.00369 0.00000 91 2S -0.00118 0.00000 0.00070 -0.00248 0.00000 92 3PX 0.00000 -0.00215 0.00000 0.00000 -0.00198 93 3PY 0.00038 0.00000 -0.00003 0.00034 0.00000 94 3PZ 0.00046 0.00000 -0.00027 -0.00115 0.00000 95 9 H 1S -0.02651 0.00000 0.00332 -0.02637 0.00000 96 2S -0.01022 0.00000 -0.00500 -0.02360 0.00000 97 3PX 0.00000 0.00327 0.00000 0.00000 0.00209 98 3PY 0.00194 0.00000 -0.00247 0.00115 0.00000 99 3PZ 0.00052 0.00000 0.00119 -0.00229 0.00000 100 10 H 1S 0.02028 0.00000 -0.00911 0.01644 0.00000 101 2S 0.00644 0.00000 -0.00563 0.01730 0.00000 102 3PX 0.00000 -0.00004 0.00000 0.00000 -0.00049 103 3PY 0.00060 0.00000 -0.00005 -0.00020 0.00000 104 3PZ -0.00077 0.00000 -0.00011 0.00053 0.00000 36 37 38 39 40 36 5PY 0.03077 37 5PZ 0.00210 0.01248 38 6D 0 -0.00604 -0.00178 0.00235 39 6D+1 0.00000 0.00000 0.00000 0.00109 40 6D-1 -0.00043 -0.00172 0.00034 0.00000 0.00223 41 6D+2 -0.00224 -0.00132 0.00082 0.00000 -0.00008 42 6D-2 0.00000 0.00000 0.00000 0.00025 0.00000 43 4 C 1S -0.00169 0.00343 -0.00095 0.00000 0.00007 44 2S 0.00344 -0.00632 0.00221 0.00000 -0.00023 45 3S -0.00057 -0.00828 0.00365 0.00000 -0.00043 46 4PX 0.00000 0.00000 0.00000 0.00231 0.00000 47 4PY 0.00081 -0.00828 0.00157 0.00000 -0.00061 48 4PZ 0.00812 0.00473 -0.00127 0.00000 0.00231 49 5PX 0.00000 0.00000 0.00000 0.00147 0.00000 50 5PY -0.00445 -0.00624 0.00208 0.00000 0.00005 51 5PZ 0.00624 0.00131 -0.00064 0.00000 0.00047 52 6D 0 -0.00208 -0.00064 0.00063 0.00000 -0.00002 53 6D+1 0.00000 0.00000 0.00000 0.00096 0.00000 54 6D-1 0.00005 -0.00047 0.00002 0.00000 -0.00023 55 6D+2 -0.00112 -0.00029 0.00039 0.00000 0.00001 56 6D-2 0.00000 0.00000 0.00000 0.00001 0.00000 57 5 N 1S 0.00034 0.00703 -0.00502 0.00000 -0.00473 58 2S -0.00842 -0.01888 0.01022 0.00000 0.00864 59 3S -0.01101 -0.02419 0.01238 0.00000 0.00649 60 4PX 0.00000 0.00000 0.00000 -0.01127 0.00000 61 4PY -0.03757 -0.03115 0.01505 0.00000 0.00101 62 4PZ -0.00943 0.01490 -0.00387 0.00000 0.01671 63 5PX 0.00000 0.00000 0.00000 -0.00874 0.00000 64 5PY -0.01691 -0.01574 0.00766 0.00000 -0.00056 65 5PZ 0.00461 0.01462 -0.00625 0.00000 0.01104 66 6D 0 -0.00391 0.00010 0.00074 0.00000 0.00090 67 6D+1 0.00000 0.00000 0.00000 -0.00060 0.00000 68 6D-1 -0.00071 -0.00124 0.00056 0.00000 0.00020 69 6D+2 -0.00351 -0.00135 0.00095 0.00000 -0.00032 70 6D-2 0.00000 0.00000 0.00000 0.00061 0.00000 71 6 N 1S -0.00617 -0.00231 0.00168 0.00000 -0.00043 72 2S 0.01348 0.00520 -0.00382 0.00000 0.00059 73 3S 0.01413 0.00746 -0.00482 0.00000 0.00002 74 4PX 0.00000 0.00000 0.00000 -0.00800 0.00000 75 4PY 0.03435 0.01887 -0.00946 0.00000 0.00314 76 4PZ 0.00513 -0.00312 -0.00003 0.00000 0.00073 77 5PX 0.00000 0.00000 0.00000 -0.00624 0.00000 78 5PY 0.01899 0.00977 -0.00535 0.00000 0.00088 79 5PZ 0.00791 -0.00022 -0.00096 0.00000 -0.00054 80 6D 0 -0.00074 -0.00096 0.00028 0.00000 -0.00023 81 6D+1 0.00000 0.00000 0.00000 -0.00027 0.00000 82 6D-1 0.00085 0.00146 -0.00056 0.00000 0.00082 83 6D+2 -0.00171 -0.00096 0.00040 0.00000 -0.00038 84 6D-2 0.00000 0.00000 0.00000 -0.00082 0.00000 85 7 H 1S 0.06170 0.01341 -0.01013 0.00000 -0.00210 86 2S 0.02127 0.00277 -0.00432 0.00000 -0.00105 87 3PX 0.00000 0.00000 0.00000 -0.00007 0.00000 88 3PY -0.00395 -0.00125 0.00036 0.00000 0.00007 89 3PZ 0.00017 0.00049 0.00001 0.00000 -0.00056 90 8 H 1S 0.00489 0.00438 -0.00140 0.00000 0.00014 91 2S 0.00329 0.00196 -0.00149 0.00000 0.00011 92 3PX 0.00000 0.00000 0.00000 0.00010 0.00000 93 3PY 0.00015 0.00015 0.00006 0.00000 0.00003 94 3PZ 0.00005 -0.00003 0.00000 0.00000 0.00004 95 9 H 1S 0.00869 -0.00735 0.00727 0.00000 0.00559 96 2S 0.00220 -0.00353 0.00202 0.00000 0.00367 97 3PX 0.00000 0.00000 0.00000 0.00027 0.00000 98 3PY -0.00152 0.00048 -0.00005 0.00000 -0.00001 99 3PZ 0.00015 -0.00031 -0.00068 0.00000 -0.00004 100 10 H 1S -0.01004 0.01129 0.00037 0.00000 0.00062 101 2S -0.00565 0.00498 0.00035 0.00000 -0.00037 102 3PX 0.00000 0.00000 0.00000 0.00036 0.00000 103 3PY 0.00009 0.00046 -0.00019 0.00000 -0.00007 104 3PZ 0.00017 -0.00040 -0.00003 0.00000 -0.00014 41 42 43 44 45 41 6D+2 0.00055 42 6D-2 0.00000 0.00064 43 4 C 1S -0.00053 0.00000 1.03083 44 2S 0.00104 0.00000 -0.05700 0.15541 45 3S 0.00186 0.00000 -0.05447 0.10269 0.07936 46 4PX 0.00000 0.00139 0.00000 0.00000 0.00000 47 4PY 0.00046 0.00000 0.00020 0.00458 -0.01425 48 4PZ -0.00040 0.00000 -0.00156 0.00099 0.00173 49 5PX 0.00000 0.00187 0.00000 0.00000 0.00000 50 5PY 0.00112 0.00000 -0.00040 0.00387 0.00141 51 5PZ -0.00029 0.00000 -0.01319 0.02214 0.01555 52 6D 0 0.00039 0.00000 -0.00155 0.00401 0.00123 53 6D+1 0.00000 -0.00001 0.00000 0.00000 0.00000 54 6D-1 -0.00001 0.00000 0.00059 -0.00141 0.00045 55 6D+2 0.00026 0.00000 0.00108 -0.00370 -0.00232 56 6D-2 0.00000 -0.00009 0.00000 0.00000 0.00000 57 5 N 1S -0.00118 0.00000 -0.00050 -0.00038 0.00075 58 2S 0.00260 0.00000 0.00072 0.00077 -0.00068 59 3S 0.00431 0.00000 -0.00134 0.00742 0.01105 60 4PX 0.00000 -0.00846 0.00000 0.00000 0.00000 61 4PY 0.00570 0.00000 -0.00855 0.02095 0.03996 62 4PZ -0.00688 0.00000 0.00654 -0.01756 -0.02741 63 5PX 0.00000 -0.00589 0.00000 0.00000 0.00000 64 5PY 0.00325 0.00000 -0.00348 0.01007 0.01778 65 5PZ -0.00568 0.00000 0.00980 -0.02291 -0.02904 66 6D 0 -0.00012 0.00000 0.00037 -0.00078 -0.00013 67 6D+1 0.00000 -0.00074 0.00000 0.00000 0.00000 68 6D-1 0.00017 0.00000 0.00094 -0.00225 -0.00030 69 6D+2 0.00042 0.00000 -0.00037 0.00087 0.00286 70 6D-2 0.00000 0.00006 0.00000 0.00000 0.00000 71 6 N 1S 0.00005 0.00000 0.00612 -0.01015 0.01171 72 2S -0.00050 0.00000 -0.01057 0.01633 -0.01787 73 3S -0.00063 0.00000 -0.00497 -0.00226 -0.03015 74 4PX 0.00000 -0.00163 0.00000 0.00000 0.00000 75 4PY -0.00469 0.00000 0.01529 -0.03066 -0.03456 76 4PZ -0.00154 0.00000 -0.03684 0.08451 0.05059 77 5PX 0.00000 -0.00068 0.00000 0.00000 0.00000 78 5PY -0.00266 0.00000 0.00699 -0.01054 -0.01302 79 5PZ -0.00110 0.00000 -0.02210 0.04879 0.02997 80 6D 0 0.00009 0.00000 -0.00385 0.00806 0.00530 81 6D+1 0.00000 -0.00004 0.00000 0.00000 0.00000 82 6D-1 -0.00047 0.00000 0.00253 -0.00488 -0.00451 83 6D+2 0.00024 0.00000 0.00008 0.00044 0.00161 84 6D-2 0.00000 -0.00049 0.00000 0.00000 0.00000 85 7 H 1S -0.00603 0.00000 -0.00025 0.00116 -0.00005 86 2S -0.00205 0.00000 0.00074 -0.00082 -0.00118 87 3PX 0.00000 -0.00031 0.00000 0.00000 0.00000 88 3PY 0.00040 0.00000 0.00007 -0.00025 -0.00038 89 3PZ 0.00004 0.00000 -0.00013 0.00036 0.00046 90 8 H 1S -0.00061 0.00000 -0.04114 0.08113 0.06723 91 2S -0.00072 0.00000 -0.00538 0.01275 0.01248 92 3PX 0.00000 0.00006 0.00000 0.00000 0.00000 93 3PY 0.00006 0.00000 -0.00546 0.00994 0.00748 94 3PZ 0.00000 0.00000 -0.00019 0.00061 0.00074 95 9 H 1S 0.00321 0.00000 -0.00360 0.00756 0.02028 96 2S 0.00085 0.00000 -0.00132 0.00311 0.00644 97 3PX 0.00000 -0.00020 0.00000 0.00000 0.00000 98 3PY -0.00003 0.00000 0.00013 -0.00017 -0.00060 99 3PZ -0.00024 0.00000 -0.00015 0.00030 -0.00077 100 10 H 1S 0.00110 0.00000 0.00712 -0.01695 -0.02651 101 2S 0.00043 0.00000 0.00345 -0.00755 -0.01022 102 3PX 0.00000 -0.00003 0.00000 0.00000 0.00000 103 3PY -0.00008 0.00000 0.00087 -0.00166 -0.00194 104 3PZ -0.00010 0.00000 0.00041 -0.00093 0.00052 46 47 48 49 50 46 4PX 0.14810 47 4PY 0.00000 0.20112 48 4PZ 0.00000 0.00330 0.20394 49 5PX 0.10594 0.00000 0.00000 0.07728 50 5PY 0.00000 0.07007 0.00982 0.00000 0.03077 51 5PZ 0.00000 -0.00026 0.02929 0.00000 -0.00210 52 6D 0 0.00000 0.01195 0.00050 0.00000 0.00604 53 6D+1 -0.00283 0.00000 0.00000 -0.00253 0.00000 54 6D-1 0.00000 -0.00495 0.01753 0.00000 -0.00043 55 6D+2 0.00000 0.00325 0.00173 0.00000 0.00224 56 6D-2 0.00932 0.00000 0.00000 0.00645 0.00000 57 5 N 1S 0.00000 0.00290 -0.00039 0.00000 0.00617 58 2S 0.00000 -0.00822 0.00099 0.00000 -0.01348 59 3S 0.00000 -0.01283 -0.00461 0.00000 -0.01413 60 4PX -0.02002 0.00000 0.00000 -0.02176 0.00000 61 4PY 0.00000 0.02785 -0.02955 0.00000 0.03435 62 4PZ 0.00000 -0.01684 0.02139 0.00000 -0.00513 63 5PX -0.02175 0.00000 0.00000 -0.02022 0.00000 64 5PY 0.00000 0.02311 -0.01754 0.00000 0.01899 65 5PZ 0.00000 -0.02047 0.03203 0.00000 -0.00791 66 6D 0 0.00000 -0.00095 0.00069 0.00000 0.00074 67 6D+1 -0.00295 0.00000 0.00000 -0.00295 0.00000 68 6D-1 0.00000 -0.00257 0.00418 0.00000 0.00085 69 6D+2 0.00000 -0.00022 -0.00118 0.00000 0.00171 70 6D-2 -0.00643 0.00000 0.00000 -0.00478 0.00000 71 6 N 1S 0.00000 -0.01582 0.02381 0.00000 -0.00034 72 2S 0.00000 0.03202 -0.04805 0.00000 0.00842 73 3S 0.00000 0.02579 -0.03146 0.00000 0.01101 74 4PX 0.11253 0.00000 0.00000 0.08132 0.00000 75 4PY 0.00000 -0.02806 0.06202 0.00000 -0.03757 76 4PZ 0.00000 0.08606 -0.13484 0.00000 0.00943 77 5PX 0.07932 0.00000 0.00000 0.05839 0.00000 78 5PY 0.00000 -0.00771 0.01898 0.00000 -0.01691 79 5PZ 0.00000 0.04091 -0.08899 0.00000 -0.00461 80 6D 0 0.00000 0.01062 -0.00795 0.00000 0.00391 81 6D+1 0.01071 0.00000 0.00000 0.00767 0.00000 82 6D-1 0.00000 0.00087 0.00620 0.00000 -0.00071 83 6D+2 0.00000 0.00411 0.00017 0.00000 0.00351 84 6D-2 -0.00180 0.00000 0.00000 -0.00162 0.00000 85 7 H 1S 0.00000 0.00072 0.00369 0.00000 -0.00489 86 2S 0.00000 -0.00070 -0.00248 0.00000 -0.00329 87 3PX -0.00215 0.00000 0.00000 -0.00198 0.00000 88 3PY 0.00000 -0.00003 -0.00034 0.00000 0.00015 89 3PZ 0.00000 0.00027 -0.00115 0.00000 -0.00005 90 8 H 1S 0.00000 -0.16903 -0.01756 0.00000 -0.06170 91 2S 0.00000 -0.05666 -0.00557 0.00000 -0.02127 92 3PX 0.00503 0.00000 0.00000 0.00360 0.00000 93 3PY 0.00000 -0.01169 -0.00110 0.00000 -0.00395 94 3PZ 0.00000 -0.00204 0.00500 0.00000 -0.00017 95 9 H 1S 0.00000 0.00911 0.01644 0.00000 0.01004 96 2S 0.00000 0.00563 0.01730 0.00000 0.00565 97 3PX -0.00004 0.00000 0.00000 -0.00049 0.00000 98 3PY 0.00000 -0.00005 0.00020 0.00000 0.00009 99 3PZ 0.00000 0.00011 0.00053 0.00000 -0.00017 100 10 H 1S 0.00000 -0.00332 -0.02637 0.00000 -0.00869 101 2S 0.00000 0.00500 -0.02360 0.00000 -0.00220 102 3PX 0.00327 0.00000 0.00000 0.00209 0.00000 103 3PY 0.00000 -0.00247 -0.00115 0.00000 -0.00152 104 3PZ 0.00000 -0.00119 -0.00229 0.00000 -0.00015 51 52 53 54 55 51 5PZ 0.01248 52 6D 0 -0.00178 0.00235 53 6D+1 0.00000 0.00000 0.00109 54 6D-1 0.00172 -0.00034 0.00000 0.00223 55 6D+2 -0.00132 0.00082 0.00000 0.00008 0.00055 56 6D-2 0.00000 0.00000 -0.00025 0.00000 0.00000 57 5 N 1S -0.00231 0.00168 0.00000 0.00043 0.00005 58 2S 0.00520 -0.00382 0.00000 -0.00059 -0.00050 59 3S 0.00746 -0.00482 0.00000 -0.00002 -0.00063 60 4PX 0.00000 0.00000 -0.00800 0.00000 0.00000 61 4PY -0.01887 0.00946 0.00000 0.00314 0.00469 62 4PZ -0.00312 -0.00003 0.00000 -0.00073 -0.00154 63 5PX 0.00000 0.00000 -0.00624 0.00000 0.00000 64 5PY -0.00977 0.00535 0.00000 0.00088 0.00266 65 5PZ -0.00022 -0.00096 0.00000 0.00054 -0.00110 66 6D 0 -0.00096 0.00028 0.00000 0.00023 0.00009 67 6D+1 0.00000 0.00000 -0.00027 0.00000 0.00000 68 6D-1 -0.00146 0.00056 0.00000 0.00082 0.00047 69 6D+2 -0.00096 0.00040 0.00000 0.00038 0.00024 70 6D-2 0.00000 0.00000 0.00082 0.00000 0.00000 71 6 N 1S 0.00703 -0.00502 0.00000 0.00473 -0.00118 72 2S -0.01888 0.01022 0.00000 -0.00864 0.00260 73 3S -0.02419 0.01238 0.00000 -0.00649 0.00431 74 4PX 0.00000 0.00000 -0.01127 0.00000 0.00000 75 4PY 0.03115 -0.01505 0.00000 0.00101 -0.00570 76 4PZ 0.01490 -0.00387 0.00000 -0.01671 -0.00688 77 5PX 0.00000 0.00000 -0.00874 0.00000 0.00000 78 5PY 0.01574 -0.00766 0.00000 -0.00056 -0.00325 79 5PZ 0.01462 -0.00625 0.00000 -0.01104 -0.00568 80 6D 0 0.00010 0.00074 0.00000 -0.00090 -0.00012 81 6D+1 0.00000 0.00000 -0.00060 0.00000 0.00000 82 6D-1 0.00124 -0.00056 0.00000 0.00020 -0.00017 83 6D+2 -0.00135 0.00095 0.00000 0.00032 0.00042 84 6D-2 0.00000 0.00000 -0.00061 0.00000 0.00000 85 7 H 1S 0.00438 -0.00140 0.00000 -0.00014 -0.00061 86 2S 0.00196 -0.00149 0.00000 -0.00011 -0.00072 87 3PX 0.00000 0.00000 0.00010 0.00000 0.00000 88 3PY -0.00015 -0.00006 0.00000 0.00003 -0.00006 89 3PZ -0.00003 0.00000 0.00000 -0.00004 0.00000 90 8 H 1S 0.01341 -0.01013 0.00000 0.00210 -0.00603 91 2S 0.00277 -0.00432 0.00000 0.00105 -0.00205 92 3PX 0.00000 0.00000 -0.00007 0.00000 0.00000 93 3PY 0.00125 -0.00036 0.00000 0.00007 -0.00040 94 3PZ 0.00049 0.00001 0.00000 0.00056 0.00004 95 9 H 1S 0.01129 0.00037 0.00000 -0.00062 0.00110 96 2S 0.00498 0.00035 0.00000 0.00037 0.00043 97 3PX 0.00000 0.00000 0.00036 0.00000 0.00000 98 3PY -0.00046 0.00019 0.00000 -0.00007 0.00008 99 3PZ -0.00040 -0.00003 0.00000 0.00014 -0.00010 100 10 H 1S -0.00735 0.00727 0.00000 -0.00559 0.00321 101 2S -0.00353 0.00202 0.00000 -0.00367 0.00085 102 3PX 0.00000 0.00000 0.00027 0.00000 0.00000 103 3PY -0.00048 0.00005 0.00000 -0.00001 0.00003 104 3PZ -0.00031 -0.00068 0.00000 0.00004 -0.00024 56 57 58 59 60 56 6D-2 0.00064 57 5 N 1S 0.00000 1.03890 58 2S 0.00000 -0.07873 0.20712 59 3S 0.00000 -0.10846 0.21783 0.24169 60 4PX 0.00163 0.00000 0.00000 0.00000 0.17629 61 4PY 0.00000 -0.01402 0.03075 0.05196 0.00000 62 4PZ 0.00000 0.02228 -0.05402 -0.10305 0.00000 63 5PX 0.00068 0.00000 0.00000 0.00000 0.12926 64 5PY 0.00000 -0.00998 0.02524 0.03749 0.00000 65 5PZ 0.00000 0.01868 -0.05437 -0.09245 0.00000 66 6D 0 0.00000 0.00057 -0.00145 -0.00326 0.00000 67 6D+1 0.00004 0.00000 0.00000 0.00000 0.01218 68 6D-1 0.00000 -0.00116 0.00274 0.00269 0.00000 69 6D+2 0.00000 0.00118 -0.00276 -0.00084 0.00000 70 6D-2 -0.00049 0.00000 0.00000 0.00000 -0.00620 71 6 N 1S 0.00000 0.00284 -0.00363 0.00960 0.00000 72 2S 0.00000 -0.00363 0.00227 -0.02377 0.00000 73 3S 0.00000 0.00960 -0.02377 -0.05438 0.00000 74 4PX 0.00846 0.00000 0.00000 0.00000 0.09174 75 4PY 0.00000 -0.02905 0.06260 0.05722 0.00000 76 4PZ 0.00000 -0.00591 0.01390 0.02725 0.00000 77 5PX 0.00589 0.00000 0.00000 0.00000 0.06479 78 5PY 0.00000 -0.00806 0.01864 0.01723 0.00000 79 5PZ 0.00000 -0.01061 0.02581 0.04031 0.00000 80 6D 0 0.00000 0.00227 -0.00446 -0.00363 0.00000 81 6D+1 0.00074 0.00000 0.00000 0.00000 0.00347 82 6D-1 0.00000 -0.00006 -0.00015 -0.00239 0.00000 83 6D+2 0.00000 0.00411 -0.00783 -0.00726 0.00000 84 6D-2 0.00006 0.00000 0.00000 0.00000 0.01145 85 7 H 1S 0.00000 0.00960 -0.02282 -0.03262 0.00000 86 2S 0.00000 0.00488 -0.00871 -0.01029 0.00000 87 3PX -0.00006 0.00000 0.00000 0.00000 0.00359 88 3PY 0.00000 0.00045 -0.00038 0.00042 0.00000 89 3PZ 0.00000 0.00067 -0.00086 -0.00008 0.00000 90 8 H 1S 0.00000 -0.00353 0.00932 0.01715 0.00000 91 2S 0.00000 0.00111 -0.00160 -0.00083 0.00000 92 3PX 0.00031 0.00000 0.00000 0.00000 -0.00099 93 3PY 0.00000 -0.00028 0.00064 0.00127 0.00000 94 3PZ 0.00000 0.00038 -0.00075 -0.00091 0.00000 95 9 H 1S 0.00000 -0.00212 0.00336 0.00968 0.00000 96 2S 0.00000 -0.00121 0.00013 -0.00127 0.00000 97 3PX 0.00003 0.00000 0.00000 0.00000 -0.00021 98 3PY 0.00000 -0.00029 0.00037 -0.00012 0.00000 99 3PZ 0.00000 -0.00002 0.00004 -0.00062 0.00000 100 10 H 1S 0.00000 -0.00140 0.00281 0.00475 0.00000 101 2S 0.00000 -0.00102 0.00266 0.00421 0.00000 102 3PX 0.00020 0.00000 0.00000 0.00000 -0.00232 103 3PY 0.00000 -0.00008 0.00012 0.00017 0.00000 104 3PZ 0.00000 0.00011 -0.00022 -0.00037 0.00000 61 62 63 64 65 61 4PY 0.21833 62 4PZ -0.04051 0.30117 63 5PX 0.00000 0.00000 0.09561 64 5PY 0.10422 -0.04272 0.00000 0.05284 65 5PZ -0.06324 0.21219 0.00000 -0.04644 0.15969 66 6D 0 0.00766 0.01669 0.00000 0.00212 0.00970 67 6D+1 0.00000 0.00000 0.00879 0.00000 0.00000 68 6D-1 0.01049 -0.00002 0.00000 0.00499 -0.00051 69 6D+2 0.01323 -0.00312 0.00000 0.00595 -0.00432 70 6D-2 0.00000 0.00000 -0.00451 0.00000 0.00000 71 6 N 1S 0.02905 -0.00591 0.00000 0.00806 -0.01061 72 2S -0.06260 0.01390 0.00000 -0.01864 0.02581 73 3S -0.05722 0.02725 0.00000 -0.01723 0.04031 74 4PX 0.00000 0.00000 0.06479 0.00000 0.00000 75 4PY -0.17363 0.00941 0.00000 -0.08258 0.02793 76 4PZ -0.00941 -0.00879 0.00000 -0.00435 -0.03208 77 5PX 0.00000 0.00000 0.04645 0.00000 0.00000 78 5PY -0.08258 0.00435 0.00000 -0.04007 0.01205 79 5PZ -0.02793 -0.03208 0.00000 -0.01205 -0.03769 80 6D 0 0.00670 -0.00115 0.00000 0.00328 -0.00305 81 6D+1 0.00000 0.00000 0.00215 0.00000 0.00000 82 6D-1 -0.00883 0.01278 0.00000 -0.00514 0.01004 83 6D+2 0.01133 -0.00063 0.00000 0.00512 -0.00147 84 6D-2 0.00000 0.00000 0.00852 0.00000 0.00000 85 7 H 1S -0.02278 -0.00140 0.00000 -0.01043 0.01233 86 2S -0.01311 -0.00725 0.00000 -0.00611 -0.00007 87 3PX 0.00000 0.00000 0.00252 0.00000 0.00000 88 3PY -0.00082 -0.00052 0.00000 -0.00049 -0.00076 89 3PZ 0.00034 -0.00543 0.00000 0.00054 -0.00389 90 8 H 1S -0.02543 0.00563 0.00000 -0.02077 0.00530 91 2S -0.01509 0.00940 0.00000 -0.01075 0.00905 92 3PX 0.00000 0.00000 -0.00097 0.00000 0.00000 93 3PY -0.00037 -0.00031 0.00000 -0.00067 -0.00040 94 3PZ 0.00046 0.00108 0.00000 -0.00002 0.00120 95 9 H 1S 0.00306 0.02334 0.00000 0.00023 0.02117 96 2S -0.00202 0.02632 0.00000 -0.00276 0.02096 97 3PX 0.00000 0.00000 -0.00046 0.00000 0.00000 98 3PY 0.00069 0.00051 0.00000 0.00032 -0.00016 99 3PZ -0.00013 -0.00011 0.00000 -0.00014 -0.00017 100 10 H 1S -0.00082 0.00009 0.00000 0.00170 -0.00373 101 2S -0.00287 -0.00704 0.00000 0.00016 -0.00816 102 3PX 0.00000 0.00000 -0.00207 0.00000 0.00000 103 3PY -0.00074 0.00053 0.00000 -0.00042 0.00048 104 3PZ -0.00037 -0.00024 0.00000 -0.00030 -0.00013 66 67 68 69 70 66 6D 0 0.00156 67 6D+1 0.00000 0.00095 68 6D-1 0.00042 0.00000 0.00115 69 6D+2 0.00056 0.00000 0.00049 0.00109 70 6D-2 0.00000 -0.00021 0.00000 0.00000 0.00076 71 6 N 1S 0.00227 0.00000 0.00006 0.00411 0.00000 72 2S -0.00446 0.00000 0.00015 -0.00783 0.00000 73 3S -0.00363 0.00000 0.00239 -0.00726 0.00000 74 4PX 0.00000 0.00347 0.00000 0.00000 -0.01145 75 4PY -0.00670 0.00000 -0.00883 -0.01133 0.00000 76 4PZ -0.00115 0.00000 -0.01278 -0.00063 0.00000 77 5PX 0.00000 0.00215 0.00000 0.00000 -0.00852 78 5PY -0.00328 0.00000 -0.00514 -0.00512 0.00000 79 5PZ -0.00305 0.00000 -0.01004 -0.00147 0.00000 80 6D 0 0.00016 0.00000 -0.00044 0.00045 0.00000 81 6D+1 0.00000 0.00006 0.00000 0.00000 -0.00076 82 6D-1 0.00044 0.00000 -0.00034 -0.00056 0.00000 83 6D+2 0.00045 0.00000 0.00056 0.00087 0.00000 84 6D-2 0.00000 0.00076 0.00000 0.00000 -0.00044 85 7 H 1S -0.00398 0.00000 0.00292 -0.00442 0.00000 86 2S -0.00204 0.00000 0.00020 -0.00161 0.00000 87 3PX 0.00000 0.00035 0.00000 0.00000 0.00008 88 3PY 0.00009 0.00000 -0.00042 0.00023 0.00000 89 3PZ -0.00027 0.00000 -0.00005 0.00009 0.00000 90 8 H 1S -0.00017 0.00000 -0.00060 -0.00016 0.00000 91 2S 0.00007 0.00000 -0.00021 -0.00041 0.00000 92 3PX 0.00000 -0.00012 0.00000 0.00000 -0.00020 93 3PY -0.00002 0.00000 0.00000 0.00004 0.00000 94 3PZ 0.00010 0.00000 0.00025 0.00006 0.00000 95 9 H 1S 0.00050 0.00000 -0.00050 0.00006 0.00000 96 2S 0.00103 0.00000 0.00000 -0.00032 0.00000 97 3PX 0.00000 0.00012 0.00000 0.00000 0.00020 98 3PY 0.00016 0.00000 0.00005 0.00006 0.00000 99 3PZ -0.00005 0.00000 0.00008 -0.00007 0.00000 100 10 H 1S 0.00024 0.00000 -0.00102 0.00012 0.00000 101 2S -0.00026 0.00000 -0.00137 0.00000 0.00000 102 3PX 0.00000 -0.00010 0.00000 0.00000 0.00007 103 3PY 0.00001 0.00000 0.00002 -0.00003 0.00000 104 3PZ 0.00000 0.00000 -0.00002 0.00000 0.00000 71 72 73 74 75 71 6 N 1S 1.03890 72 2S -0.07873 0.20712 73 3S -0.10846 0.21783 0.24169 74 4PX 0.00000 0.00000 0.00000 0.17629 75 4PY 0.01402 -0.03075 -0.05196 0.00000 0.21833 76 4PZ 0.02228 -0.05402 -0.10305 0.00000 0.04051 77 5PX 0.00000 0.00000 0.00000 0.12926 0.00000 78 5PY 0.00998 -0.02524 -0.03749 0.00000 0.10422 79 5PZ 0.01868 -0.05437 -0.09245 0.00000 0.06324 80 6D 0 0.00057 -0.00145 -0.00326 0.00000 -0.00766 81 6D+1 0.00000 0.00000 0.00000 0.01218 0.00000 82 6D-1 0.00116 -0.00274 -0.00269 0.00000 0.01049 83 6D+2 0.00118 -0.00276 -0.00084 0.00000 -0.01323 84 6D-2 0.00000 0.00000 0.00000 0.00620 0.00000 85 7 H 1S -0.00353 0.00932 0.01715 0.00000 0.02543 86 2S 0.00111 -0.00160 -0.00083 0.00000 0.01509 87 3PX 0.00000 0.00000 0.00000 -0.00099 0.00000 88 3PY 0.00028 -0.00064 -0.00127 0.00000 -0.00037 89 3PZ 0.00038 -0.00075 -0.00091 0.00000 -0.00046 90 8 H 1S 0.00960 -0.02282 -0.03262 0.00000 0.02278 91 2S 0.00488 -0.00871 -0.01029 0.00000 0.01311 92 3PX 0.00000 0.00000 0.00000 0.00359 0.00000 93 3PY -0.00045 0.00038 -0.00042 0.00000 -0.00082 94 3PZ 0.00067 -0.00086 -0.00008 0.00000 -0.00034 95 9 H 1S -0.00140 0.00281 0.00475 0.00000 0.00082 96 2S -0.00102 0.00266 0.00421 0.00000 0.00287 97 3PX 0.00000 0.00000 0.00000 -0.00232 0.00000 98 3PY 0.00008 -0.00012 -0.00017 0.00000 -0.00074 99 3PZ 0.00011 -0.00022 -0.00037 0.00000 0.00037 100 10 H 1S -0.00212 0.00336 0.00968 0.00000 -0.00306 101 2S -0.00121 0.00013 -0.00127 0.00000 0.00202 102 3PX 0.00000 0.00000 0.00000 -0.00021 0.00000 103 3PY 0.00029 -0.00037 0.00012 0.00000 0.00069 104 3PZ -0.00002 0.00004 -0.00062 0.00000 0.00013 76 77 78 79 80 76 4PZ 0.30117 77 5PX 0.00000 0.09561 78 5PY 0.04272 0.00000 0.05284 79 5PZ 0.21219 0.00000 0.04644 0.15969 80 6D 0 0.01669 0.00000 -0.00212 0.00970 0.00156 81 6D+1 0.00000 0.00879 0.00000 0.00000 0.00000 82 6D-1 0.00002 0.00000 0.00499 0.00051 -0.00042 83 6D+2 -0.00312 0.00000 -0.00595 -0.00432 0.00056 84 6D-2 0.00000 0.00451 0.00000 0.00000 0.00000 85 7 H 1S 0.00563 0.00000 0.02077 0.00530 -0.00017 86 2S 0.00940 0.00000 0.01075 0.00905 0.00007 87 3PX 0.00000 -0.00097 0.00000 0.00000 0.00000 88 3PY 0.00031 0.00000 -0.00067 0.00040 0.00002 89 3PZ 0.00108 0.00000 0.00002 0.00120 0.00010 90 8 H 1S -0.00140 0.00000 0.01043 0.01233 -0.00398 91 2S -0.00725 0.00000 0.00611 -0.00007 -0.00204 92 3PX 0.00000 0.00252 0.00000 0.00000 0.00000 93 3PY 0.00052 0.00000 -0.00049 0.00076 -0.00009 94 3PZ -0.00543 0.00000 -0.00054 -0.00389 -0.00027 95 9 H 1S 0.00009 0.00000 -0.00170 -0.00373 0.00024 96 2S -0.00704 0.00000 -0.00016 -0.00816 -0.00026 97 3PX 0.00000 -0.00207 0.00000 0.00000 0.00000 98 3PY -0.00053 0.00000 -0.00042 -0.00048 -0.00001 99 3PZ -0.00024 0.00000 0.00030 -0.00013 0.00000 100 10 H 1S 0.02334 0.00000 -0.00023 0.02117 0.00050 101 2S 0.02632 0.00000 0.00276 0.02096 0.00103 102 3PX 0.00000 -0.00046 0.00000 0.00000 0.00000 103 3PY -0.00051 0.00000 0.00032 0.00016 -0.00016 104 3PZ -0.00011 0.00000 0.00014 -0.00017 -0.00005 81 82 83 84 85 81 6D+1 0.00095 82 6D-1 0.00000 0.00115 83 6D+2 0.00000 -0.00049 0.00109 84 6D-2 0.00021 0.00000 0.00000 0.00076 85 7 H 1S 0.00000 0.00060 -0.00016 0.00000 0.19309 86 2S 0.00000 0.00021 -0.00041 0.00000 0.05775 87 3PX -0.00012 0.00000 0.00000 0.00020 0.00000 88 3PY 0.00000 0.00000 -0.00004 0.00000 -0.01538 89 3PZ 0.00000 -0.00025 0.00006 0.00000 0.00153 90 8 H 1S 0.00000 -0.00292 -0.00442 0.00000 0.00419 91 2S 0.00000 -0.00020 -0.00161 0.00000 0.00324 92 3PX 0.00035 0.00000 0.00000 -0.00008 0.00000 93 3PY 0.00000 -0.00042 -0.00023 0.00000 0.00011 94 3PZ 0.00000 0.00005 0.00009 0.00000 0.00006 95 9 H 1S 0.00000 0.00102 0.00012 0.00000 -0.01208 96 2S 0.00000 0.00137 0.00000 0.00000 -0.00838 97 3PX -0.00010 0.00000 0.00000 -0.00007 0.00000 98 3PY 0.00000 0.00002 0.00003 0.00000 -0.00120 99 3PZ 0.00000 0.00002 0.00000 0.00000 0.00125 100 10 H 1S 0.00000 0.00050 0.00006 0.00000 -0.00806 101 2S 0.00000 0.00000 -0.00032 0.00000 -0.00547 102 3PX 0.00012 0.00000 0.00000 -0.00020 0.00000 103 3PY 0.00000 0.00005 -0.00006 0.00000 0.00026 104 3PZ 0.00000 -0.00008 -0.00007 0.00000 0.00033 86 87 88 89 90 86 2S 0.01916 87 3PX 0.00000 0.00017 88 3PY -0.00415 0.00000 0.00137 89 3PZ 0.00050 0.00000 -0.00014 0.00018 90 8 H 1S 0.00324 0.00000 -0.00011 0.00006 0.19309 91 2S 0.00234 0.00000 0.00004 -0.00013 0.05775 92 3PX 0.00000 -0.00008 0.00000 0.00000 0.00000 93 3PY -0.00004 0.00000 -0.00003 0.00001 0.01538 94 3PZ -0.00013 0.00000 -0.00001 -0.00004 0.00153 95 9 H 1S -0.01034 0.00000 -0.00005 -0.00159 -0.00806 96 2S -0.00494 0.00000 0.00042 -0.00111 -0.00547 97 3PX 0.00000 0.00012 0.00000 0.00000 0.00000 98 3PY -0.00038 0.00000 0.00006 0.00003 -0.00026 99 3PZ 0.00101 0.00000 0.00004 0.00000 0.00033 100 10 H 1S -0.00425 0.00000 0.00010 0.00040 -0.01208 101 2S -0.00186 0.00000 0.00021 0.00045 -0.00838 102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 3PY 0.00022 0.00000 0.00001 0.00001 0.00120 104 3PZ 0.00028 0.00000 0.00000 0.00002 0.00125 91 92 93 94 95 91 2S 0.01916 92 3PX 0.00000 0.00017 93 3PY 0.00415 0.00000 0.00137 94 3PZ 0.00050 0.00000 0.00014 0.00018 95 9 H 1S -0.00425 0.00000 -0.00010 0.00040 0.19106 96 2S -0.00186 0.00000 -0.00021 0.00045 0.06229 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY -0.00022 0.00000 0.00001 -0.00001 -0.00806 99 3PZ 0.00028 0.00000 0.00000 0.00002 -0.01287 100 10 H 1S -0.01034 0.00000 0.00005 -0.00159 -0.01464 101 2S -0.00494 0.00000 -0.00042 -0.00111 -0.01277 102 3PX 0.00000 0.00012 0.00000 0.00000 0.00000 103 3PY 0.00038 0.00000 0.00006 -0.00003 -0.00149 104 3PZ 0.00101 0.00000 -0.00004 0.00000 -0.00080 96 97 98 99 100 96 2S 0.02348 97 3PX 0.00000 0.00019 98 3PY -0.00230 0.00000 0.00049 99 3PZ -0.00367 0.00000 0.00055 0.00102 100 10 H 1S -0.01277 0.00000 0.00149 -0.00080 0.19106 101 2S -0.00752 0.00000 0.00103 0.00006 0.06229 102 3PX 0.00000 0.00014 0.00000 0.00000 0.00000 103 3PY -0.00103 0.00000 -0.00002 0.00001 0.00806 104 3PZ 0.00006 0.00000 -0.00001 0.00011 -0.01287 101 102 103 104 101 2S 0.02348 102 3PX 0.00000 0.00019 103 3PY 0.00230 0.00000 0.00049 104 3PZ -0.00367 0.00000 -0.00055 0.00102 Beta Density Matrix: 1 2 3 4 5 1 1 C 1S 1.03160 2 2S -0.05542 0.14749 3 3S -0.06681 0.11223 0.09795 4 4PX 0.00000 0.00000 0.00000 0.14511 5 4PY 0.00052 -0.00297 0.01436 0.00000 0.20733 6 4PZ 0.00112 -0.00567 0.00224 0.00000 -0.00547 7 5PX 0.00000 0.00000 0.00000 0.10393 0.00000 8 5PY 0.00146 -0.00059 0.00627 0.00000 0.07723 9 5PZ 0.00844 -0.01445 -0.01182 0.00000 -0.00425 10 6D 0 -0.00054 0.00179 0.00263 0.00000 0.01257 11 6D+1 0.00000 0.00000 0.00000 -0.00699 0.00000 12 6D-1 0.00112 -0.00190 0.00039 0.00000 -0.00063 13 6D+2 0.00183 -0.00468 -0.00218 0.00000 0.00789 14 6D-2 0.00000 0.00000 0.00000 -0.00516 0.00000 15 2 C 1S 0.00816 -0.01666 0.00047 0.00000 0.03773 16 2S -0.01666 0.03084 0.00400 0.00000 -0.07787 17 3S 0.00047 0.00400 -0.01149 0.00000 -0.05397 18 4PX 0.00000 0.00000 0.00000 0.10580 0.00000 19 4PY -0.03773 0.07787 0.05397 0.00000 -0.15778 20 4PZ -0.00137 0.00280 -0.00534 0.00000 -0.00682 21 5PX 0.00000 0.00000 0.00000 0.07464 0.00000 22 5PY -0.00961 0.02386 0.01306 0.00000 -0.05895 23 5PZ -0.00447 0.00785 0.00450 0.00000 0.00846 24 6D 0 0.00299 -0.00640 -0.00545 0.00000 0.00783 25 6D+1 0.00000 0.00000 0.00000 -0.00177 0.00000 26 6D-1 0.00006 -0.00004 0.00116 0.00000 -0.00022 27 6D+2 0.00362 -0.00661 -0.00478 0.00000 0.00697 28 6D-2 0.00000 0.00000 0.00000 0.01013 0.00000 29 3 C 1S 0.00801 -0.01644 -0.00261 0.00000 -0.01751 30 2S -0.01643 0.03131 0.00370 0.00000 0.03549 31 3S 0.00186 0.00239 -0.01366 0.00000 0.02401 32 4PX 0.00000 0.00000 0.00000 0.09267 0.00000 33 4PY 0.01714 -0.03602 -0.04400 0.00000 -0.02986 34 4PZ -0.03293 0.06736 0.05668 0.00000 0.07083 35 5PX 0.00000 0.00000 0.00000 0.05890 0.00000 36 5PY 0.00168 -0.00756 -0.01272 0.00000 -0.02148 37 5PZ -0.00375 0.00930 0.00270 0.00000 0.01426 38 6D 0 -0.00315 0.00602 0.00681 0.00000 0.01058 39 6D+1 0.00000 0.00000 0.00000 0.00734 0.00000 40 6D-1 0.00371 -0.00734 -0.00535 0.00000 0.00208 41 6D+2 0.00002 0.00052 0.00222 0.00000 0.00486 42 6D-2 0.00000 0.00000 0.00000 -0.00575 0.00000 43 4 C 1S -0.00150 0.00250 0.00617 0.00000 -0.00587 44 2S 0.00270 -0.00515 -0.00756 0.00000 0.01391 45 3S 0.00016 -0.00076 0.00246 0.00000 0.02354 46 4PX 0.00000 0.00000 0.00000 0.00228 0.00000 47 4PY 0.00422 -0.00920 -0.02339 0.00000 0.01623 48 4PZ 0.00535 -0.01356 -0.00513 0.00000 0.01728 49 5PX 0.00000 0.00000 0.00000 -0.01139 0.00000 50 5PY 0.00391 -0.00865 -0.00892 0.00000 0.01613 51 5PZ 0.00019 -0.00045 -0.00072 0.00000 0.00918 52 6D 0 0.00122 -0.00262 -0.00274 0.00000 0.00535 53 6D+1 0.00000 0.00000 0.00000 0.00957 0.00000 54 6D-1 -0.00128 0.00257 0.00276 0.00000 -0.00563 55 6D+2 0.00043 -0.00120 -0.00045 0.00000 0.00381 56 6D-2 0.00000 0.00000 0.00000 0.00109 0.00000 57 5 N 1S -0.00034 0.00078 -0.00812 0.00000 -0.00132 58 2S 0.00095 -0.00143 0.01130 0.00000 0.00144 59 3S -0.00401 0.00666 0.02216 0.00000 0.00601 60 4PX 0.00000 0.00000 0.00000 -0.00132 0.00000 61 4PY -0.00025 0.00054 0.00430 0.00000 0.00297 62 4PZ 0.00990 -0.02146 -0.03691 0.00000 -0.01198 63 5PX 0.00000 0.00000 0.00000 -0.00949 0.00000 64 5PY -0.00091 0.00247 0.00500 0.00000 0.00444 65 5PZ 0.00765 -0.01743 -0.02683 0.00000 -0.01295 66 6D 0 -0.00033 0.00070 -0.00031 0.00000 0.00091 67 6D+1 0.00000 0.00000 0.00000 0.00363 0.00000 68 6D-1 0.00020 -0.00052 0.00007 0.00000 -0.00170 69 6D+2 -0.00077 0.00154 0.00177 0.00000 0.00150 70 6D-2 0.00000 0.00000 0.00000 0.00527 0.00000 71 6 N 1S -0.00112 0.00149 0.00236 0.00000 -0.00068 72 2S 0.00207 -0.00336 0.00069 0.00000 0.00022 73 3S 0.00255 -0.00350 0.00052 0.00000 -0.00189 74 4PX 0.00000 0.00000 0.00000 -0.05898 0.00000 75 4PY 0.00236 -0.00556 -0.00692 0.00000 -0.00494 76 4PZ 0.00304 -0.00488 -0.02766 0.00000 0.00998 77 5PX 0.00000 0.00000 0.00000 -0.05345 0.00000 78 5PY 0.00207 -0.00434 -0.00805 0.00000 -0.00374 79 5PZ 0.00106 -0.00094 -0.01488 0.00000 0.00536 80 6D 0 0.00023 -0.00040 -0.00203 0.00000 0.00118 81 6D+1 0.00000 0.00000 0.00000 -0.00231 0.00000 82 6D-1 0.00076 -0.00172 -0.00237 0.00000 0.00001 83 6D+2 0.00005 -0.00021 -0.00050 0.00000 0.00058 84 6D-2 0.00000 0.00000 0.00000 -0.00170 0.00000 85 7 H 1S 0.00854 -0.01871 -0.04225 0.00000 -0.02356 86 2S 0.00518 -0.00965 -0.01609 0.00000 -0.01961 87 3PX 0.00000 0.00000 0.00000 0.00329 0.00000 88 3PY -0.00016 0.00025 0.00235 0.00000 -0.00113 89 3PZ -0.00072 0.00149 0.00099 0.00000 0.00076 90 8 H 1S -0.00355 0.00816 0.01584 0.00000 -0.01762 91 2S -0.00157 0.00369 0.00573 0.00000 -0.01483 92 3PX 0.00000 0.00000 0.00000 0.00017 0.00000 93 3PY 0.00003 -0.00004 0.00070 0.00000 0.00046 94 3PZ -0.00003 0.00003 0.00037 0.00000 -0.00040 95 9 H 1S -0.04064 0.07635 0.07152 0.00000 0.08972 96 2S -0.00621 0.01244 0.01476 0.00000 0.03085 97 3PX 0.00000 0.00000 0.00000 0.00522 0.00000 98 3PY 0.00307 -0.00541 -0.00428 0.00000 0.00050 99 3PZ 0.00480 -0.00839 -0.00718 0.00000 -0.00746 100 10 H 1S 0.00724 -0.01582 -0.02743 0.00000 0.02518 101 2S 0.00472 -0.00870 -0.01173 0.00000 0.01610 102 3PX 0.00000 0.00000 0.00000 0.00378 0.00000 103 3PY -0.00058 0.00126 0.00001 0.00000 -0.00358 104 3PZ -0.00049 0.00088 0.00182 0.00000 -0.00126 6 7 8 9 10 6 4PZ 0.20112 7 5PX 0.00000 0.07526 8 5PY -0.00984 0.00000 0.04000 9 5PZ 0.07399 0.00000 -0.00877 0.03212 10 6D 0 -0.00387 0.00000 0.00386 -0.00146 0.00115 11 6D+1 0.00000 -0.00483 0.00000 0.00000 0.00000 12 6D-1 0.01332 0.00000 -0.00070 0.00512 -0.00011 13 6D+2 -0.00059 0.00000 0.00260 -0.00007 0.00062 14 6D-2 0.00000 -0.00370 0.00000 0.00000 0.00000 15 2 C 1S -0.00137 0.00000 0.00961 -0.00447 0.00299 16 2S 0.00280 0.00000 -0.02386 0.00785 -0.00640 17 3S -0.00534 0.00000 -0.01306 0.00450 -0.00545 18 4PX 0.00000 0.07464 0.00000 0.00000 0.00000 19 4PY 0.00682 0.00000 -0.05895 -0.00846 -0.00783 20 4PZ 0.00588 0.00000 -0.00332 -0.00232 -0.00056 21 5PX 0.00000 0.05343 0.00000 0.00000 0.00000 22 5PY 0.00332 0.00000 -0.01422 -0.00669 -0.00394 23 5PZ -0.00232 0.00000 0.00669 -0.00559 0.00056 24 6D 0 -0.00056 0.00000 0.00394 0.00056 0.00027 25 6D+1 0.00000 -0.00094 0.00000 0.00000 0.00000 26 6D-1 0.01192 0.00000 -0.00097 0.00474 -0.00020 27 6D+2 -0.00010 0.00000 0.00289 0.00040 0.00033 28 6D-2 0.00000 0.00740 0.00000 0.00000 0.00000 29 3 C 1S 0.03329 0.00000 0.00296 0.00674 -0.00295 30 2S -0.07037 0.00000 -0.00199 -0.01464 0.00562 31 3S -0.05162 0.00000 -0.00118 -0.00768 0.00287 32 4PX 0.00000 0.06287 0.00000 0.00000 0.00000 33 4PY 0.06501 0.00000 -0.00212 0.02544 -0.00911 34 4PZ -0.12156 0.00000 0.04433 -0.06061 0.00316 35 5PX 0.00000 0.04027 0.00000 0.00000 0.00000 36 5PY 0.03443 0.00000 -0.00937 0.01342 -0.00372 37 5PZ -0.02502 0.00000 0.00068 -0.00802 0.00108 38 6D 0 -0.00183 0.00000 0.00528 -0.00152 0.00110 39 6D+1 0.00000 0.00579 0.00000 0.00000 0.00000 40 6D-1 0.01069 0.00000 -0.00154 0.00521 0.00040 41 6D+2 0.00101 0.00000 0.00304 -0.00026 0.00027 42 6D-2 0.00000 -0.00370 0.00000 0.00000 0.00000 43 4 C 1S -0.00177 0.00000 -0.00832 -0.00145 0.00022 44 2S 0.00263 0.00000 0.01577 0.00175 -0.00033 45 3S 0.01224 0.00000 0.01724 0.00333 0.00057 46 4PX 0.00000 -0.00447 0.00000 0.00000 0.00000 47 4PY 0.00235 0.00000 0.02604 0.00202 -0.00060 48 4PZ 0.00809 0.00000 -0.00604 0.01504 0.00020 49 5PX 0.00000 -0.01210 0.00000 0.00000 0.00000 50 5PY 0.00617 0.00000 0.01214 0.00489 0.00045 51 5PZ 0.00860 0.00000 0.00430 0.00240 -0.00006 52 6D 0 -0.00128 0.00000 0.00279 0.00105 0.00020 53 6D+1 0.00000 0.00745 0.00000 0.00000 0.00000 54 6D-1 -0.00039 0.00000 -0.00313 0.00070 -0.00030 55 6D+2 0.00000 0.00000 0.00148 0.00054 0.00019 56 6D-2 0.00000 0.00023 0.00000 0.00000 0.00000 57 5 N 1S -0.00238 0.00000 -0.00322 0.00525 -0.00140 58 2S 0.00549 0.00000 0.01265 -0.00830 0.00234 59 3S 0.00809 0.00000 0.02339 -0.01266 0.00191 60 4PX 0.00000 -0.01006 0.00000 0.00000 0.00000 61 4PY 0.00068 0.00000 0.01777 0.00415 0.00182 62 4PZ 0.03745 0.00000 -0.05221 0.03830 0.00488 63 5PX 0.00000 -0.01314 0.00000 0.00000 0.00000 64 5PY -0.00370 0.00000 0.01353 -0.00139 0.00066 65 5PZ 0.03782 0.00000 -0.04282 0.03200 0.00220 66 6D 0 -0.00172 0.00000 -0.00182 0.00082 0.00064 67 6D+1 0.00000 0.00205 0.00000 0.00000 0.00000 68 6D-1 0.00053 0.00000 -0.00128 0.00128 -0.00001 69 6D+2 -0.00210 0.00000 0.00161 -0.00075 0.00022 70 6D-2 0.00000 0.00445 0.00000 0.00000 0.00000 71 6 N 1S -0.00231 0.00000 0.00229 -0.00287 0.00016 72 2S 0.00541 0.00000 -0.00860 0.00596 -0.00048 73 3S 0.00880 0.00000 -0.01534 0.01191 -0.00080 74 4PX 0.00000 -0.05302 0.00000 0.00000 0.00000 75 4PY 0.00995 0.00000 -0.00840 -0.00526 -0.00131 76 4PZ 0.00509 0.00000 0.03112 -0.01243 -0.00035 77 5PX 0.00000 -0.04589 0.00000 0.00000 0.00000 78 5PY 0.00524 0.00000 -0.00273 -0.00275 -0.00106 79 5PZ 0.00048 0.00000 0.02350 -0.01391 -0.00081 80 6D 0 -0.00007 0.00000 0.00262 -0.00023 -0.00004 81 6D+1 0.00000 -0.00238 0.00000 0.00000 0.00000 82 6D-1 0.00184 0.00000 -0.00216 0.00144 0.00016 83 6D+2 -0.00028 0.00000 0.00072 0.00075 -0.00002 84 6D-2 0.00000 -0.00178 0.00000 0.00000 0.00000 85 7 H 1S 0.02279 0.00000 -0.01388 0.01767 -0.00551 86 2S 0.00937 0.00000 -0.00731 0.00516 -0.00275 87 3PX 0.00000 0.00226 0.00000 0.00000 0.00000 88 3PY -0.00029 0.00000 0.00007 -0.00093 0.00014 89 3PZ -0.00329 0.00000 0.00115 -0.00162 -0.00004 90 8 H 1S -0.00082 0.00000 -0.01670 -0.00315 -0.00033 91 2S 0.00207 0.00000 -0.01097 -0.00007 -0.00051 92 3PX 0.00000 -0.00007 0.00000 0.00000 0.00000 93 3PY -0.00006 0.00000 -0.00030 -0.00003 0.00003 94 3PZ 0.00039 0.00000 -0.00077 0.00058 -0.00001 95 9 H 1S 0.14275 0.00000 0.02602 0.04574 0.00438 96 2S 0.05243 0.00000 0.00595 0.01937 0.00177 97 3PX 0.00000 0.00375 0.00000 0.00000 0.00000 98 3PY -0.00725 0.00000 0.00031 -0.00212 0.00014 99 3PZ -0.00654 0.00000 -0.00245 -0.00163 -0.00045 100 10 H 1S -0.01096 0.00000 0.01438 0.00066 -0.00014 101 2S -0.01567 0.00000 0.01016 -0.00599 0.00057 102 3PX 0.00000 0.00268 0.00000 0.00000 0.00000 103 3PY -0.00012 0.00000 -0.00140 0.00010 -0.00026 104 3PZ -0.00151 0.00000 -0.00080 -0.00115 0.00012 11 12 13 14 15 11 6D+1 0.00057 12 6D-1 0.00000 0.00192 13 6D+2 0.00000 0.00014 0.00061 14 6D-2 -0.00009 0.00000 0.00000 0.00079 15 2 C 1S 0.00000 -0.00006 0.00362 0.00000 1.03160 16 2S 0.00000 0.00004 -0.00661 0.00000 -0.05542 17 3S 0.00000 -0.00116 -0.00478 0.00000 -0.06681 18 4PX -0.00177 0.00000 0.00000 -0.01013 0.00000 19 4PY 0.00000 -0.00022 -0.00697 0.00000 -0.00052 20 4PZ 0.00000 -0.01192 -0.00010 0.00000 0.00112 21 5PX -0.00094 0.00000 0.00000 -0.00740 0.00000 22 5PY 0.00000 -0.00097 -0.00289 0.00000 -0.00146 23 5PZ 0.00000 -0.00474 0.00040 0.00000 0.00844 24 6D 0 0.00000 0.00020 0.00033 0.00000 -0.00054 25 6D+1 -0.00013 0.00000 0.00000 0.00057 0.00000 26 6D-1 0.00000 0.00164 -0.00004 0.00000 -0.00112 27 6D+2 0.00000 0.00004 0.00046 0.00000 0.00183 28 6D-2 -0.00057 0.00000 0.00000 -0.00017 0.00000 29 3 C 1S 0.00000 0.00394 0.00031 0.00000 -0.00150 30 2S 0.00000 -0.00794 0.00020 0.00000 0.00270 31 3S 0.00000 -0.00652 0.00026 0.00000 0.00016 32 4PX -0.00899 0.00000 0.00000 0.00344 0.00000 33 4PY 0.00000 -0.00127 -0.00415 0.00000 -0.00422 34 4PZ 0.00000 -0.01108 -0.00091 0.00000 0.00535 35 5PX -0.00632 0.00000 0.00000 0.00338 0.00000 36 5PY 0.00000 0.00054 -0.00206 0.00000 -0.00391 37 5PZ 0.00000 -0.00319 -0.00019 0.00000 0.00019 38 6D 0 0.00000 0.00027 0.00049 0.00000 0.00122 39 6D+1 0.00003 0.00000 0.00000 -0.00074 0.00000 40 6D-1 0.00000 0.00100 0.00054 0.00000 0.00128 41 6D+2 0.00000 0.00026 0.00024 0.00000 0.00043 42 6D-2 0.00056 0.00000 0.00000 -0.00015 0.00000 43 4 C 1S 0.00000 -0.00203 -0.00020 0.00000 0.00801 44 2S 0.00000 0.00426 0.00011 0.00000 -0.01643 45 3S 0.00000 0.00402 0.00093 0.00000 0.00186 46 4PX 0.00301 0.00000 0.00000 -0.00797 0.00000 47 4PY 0.00000 0.00353 -0.00117 0.00000 -0.01714 48 4PZ 0.00000 0.00801 -0.00064 0.00000 -0.03293 49 5PX 0.00302 0.00000 0.00000 -0.00550 0.00000 50 5PY 0.00000 0.00267 0.00035 0.00000 -0.00168 51 5PZ 0.00000 0.00183 -0.00011 0.00000 -0.00375 52 6D 0 0.00000 0.00004 0.00011 0.00000 -0.00315 53 6D+1 -0.00027 0.00000 0.00000 -0.00046 0.00000 54 6D-1 0.00000 0.00070 -0.00034 0.00000 -0.00371 55 6D+2 0.00000 -0.00004 0.00013 0.00000 0.00002 56 6D-2 0.00005 0.00000 0.00000 -0.00044 0.00000 57 5 N 1S 0.00000 -0.00074 -0.00090 0.00000 -0.00112 58 2S 0.00000 0.00153 0.00168 0.00000 0.00207 59 3S 0.00000 0.00172 0.00156 0.00000 0.00255 60 4PX -0.00570 0.00000 0.00000 0.00686 0.00000 61 4PY 0.00000 0.00286 0.00159 0.00000 -0.00236 62 4PZ 0.00000 0.00373 0.00229 0.00000 0.00304 63 5PX -0.00388 0.00000 0.00000 0.00567 0.00000 64 5PY 0.00000 0.00092 0.00057 0.00000 -0.00207 65 5PZ 0.00000 0.00295 0.00095 0.00000 0.00106 66 6D 0 0.00000 0.00015 0.00027 0.00000 0.00023 67 6D+1 -0.00060 0.00000 0.00000 0.00042 0.00000 68 6D-1 0.00000 0.00016 -0.00001 0.00000 -0.00076 69 6D+2 0.00000 0.00008 0.00013 0.00000 0.00005 70 6D-2 -0.00018 0.00000 0.00000 -0.00007 0.00000 71 6 N 1S 0.00000 0.00052 0.00007 0.00000 -0.00034 72 2S 0.00000 -0.00114 -0.00034 0.00000 0.00095 73 3S 0.00000 -0.00130 -0.00071 0.00000 -0.00401 74 4PX 0.00196 0.00000 0.00000 -0.00042 0.00000 75 4PY 0.00000 -0.00079 -0.00109 0.00000 0.00025 76 4PZ 0.00000 -0.00254 0.00023 0.00000 0.00990 77 5PX 0.00195 0.00000 0.00000 0.00011 0.00000 78 5PY 0.00000 -0.00090 -0.00072 0.00000 0.00091 79 5PZ 0.00000 -0.00289 -0.00011 0.00000 0.00765 80 6D 0 0.00000 0.00009 -0.00001 0.00000 -0.00033 81 6D+1 0.00019 0.00000 0.00000 -0.00033 0.00000 82 6D-1 0.00000 0.00017 0.00005 0.00000 -0.00020 83 6D+2 0.00000 0.00015 -0.00001 0.00000 -0.00077 84 6D-2 -0.00030 0.00000 0.00000 0.00053 0.00000 85 7 H 1S 0.00000 -0.00495 -0.00384 0.00000 -0.00355 86 2S 0.00000 -0.00137 -0.00154 0.00000 -0.00157 87 3PX -0.00031 0.00000 0.00000 0.00011 0.00000 88 3PY 0.00000 0.00051 0.00020 0.00000 -0.00003 89 3PZ 0.00000 -0.00036 -0.00009 0.00000 -0.00003 90 8 H 1S 0.00000 -0.00123 0.00060 0.00000 0.00854 91 2S 0.00000 -0.00036 -0.00007 0.00000 0.00518 92 3PX 0.00011 0.00000 0.00000 -0.00028 0.00000 93 3PY 0.00000 -0.00001 0.00010 0.00000 0.00016 94 3PZ 0.00000 0.00025 -0.00002 0.00000 -0.00072 95 9 H 1S 0.00000 0.00965 0.00081 0.00000 0.00724 96 2S 0.00000 0.00468 0.00092 0.00000 0.00472 97 3PX -0.00025 0.00000 0.00000 -0.00019 0.00000 98 3PY 0.00000 -0.00040 0.00024 0.00000 0.00058 99 3PZ 0.00000 -0.00025 0.00000 0.00000 -0.00049 100 10 H 1S 0.00000 -0.00958 -0.00055 0.00000 -0.04064 101 2S 0.00000 -0.00430 0.00038 0.00000 -0.00621 102 3PX -0.00006 0.00000 0.00000 -0.00037 0.00000 103 3PY 0.00000 -0.00046 -0.00026 0.00000 -0.00307 104 3PZ 0.00000 0.00031 0.00013 0.00000 0.00480 16 17 18 19 20 16 2S 0.14749 17 3S 0.11223 0.09795 18 4PX 0.00000 0.00000 0.14511 19 4PY 0.00297 -0.01436 0.00000 0.20733 20 4PZ -0.00567 0.00224 0.00000 0.00547 0.20112 21 5PX 0.00000 0.00000 0.10393 0.00000 0.00000 22 5PY 0.00059 -0.00627 0.00000 0.07723 0.00984 23 5PZ -0.01445 -0.01182 0.00000 0.00425 0.07399 24 6D 0 0.00179 0.00263 0.00000 -0.01257 -0.00387 25 6D+1 0.00000 0.00000 -0.00699 0.00000 0.00000 26 6D-1 0.00190 -0.00039 0.00000 -0.00063 -0.01332 27 6D+2 -0.00468 -0.00218 0.00000 -0.00789 -0.00059 28 6D-2 0.00000 0.00000 0.00516 0.00000 0.00000 29 3 C 1S 0.00250 0.00617 0.00000 0.00587 -0.00177 30 2S -0.00515 -0.00756 0.00000 -0.01391 0.00263 31 3S -0.00076 0.00246 0.00000 -0.02354 0.01224 32 4PX 0.00000 0.00000 0.00228 0.00000 0.00000 33 4PY 0.00920 0.02339 0.00000 0.01623 -0.00235 34 4PZ -0.01356 -0.00513 0.00000 -0.01728 0.00809 35 5PX 0.00000 0.00000 -0.01139 0.00000 0.00000 36 5PY 0.00865 0.00892 0.00000 0.01613 -0.00617 37 5PZ -0.00045 -0.00072 0.00000 -0.00918 0.00860 38 6D 0 -0.00262 -0.00274 0.00000 -0.00535 -0.00128 39 6D+1 0.00000 0.00000 0.00957 0.00000 0.00000 40 6D-1 -0.00257 -0.00276 0.00000 -0.00563 0.00039 41 6D+2 -0.00120 -0.00045 0.00000 -0.00381 0.00000 42 6D-2 0.00000 0.00000 -0.00109 0.00000 0.00000 43 4 C 1S -0.01644 -0.00261 0.00000 0.01751 0.03329 44 2S 0.03131 0.00370 0.00000 -0.03549 -0.07037 45 3S 0.00239 -0.01366 0.00000 -0.02401 -0.05162 46 4PX 0.00000 0.00000 0.09267 0.00000 0.00000 47 4PY 0.03602 0.04400 0.00000 -0.02986 -0.06501 48 4PZ 0.06736 0.05668 0.00000 -0.07083 -0.12156 49 5PX 0.00000 0.00000 0.05890 0.00000 0.00000 50 5PY 0.00756 0.01272 0.00000 -0.02148 -0.03443 51 5PZ 0.00930 0.00270 0.00000 -0.01426 -0.02502 52 6D 0 0.00602 0.00681 0.00000 -0.01058 -0.00183 53 6D+1 0.00000 0.00000 0.00734 0.00000 0.00000 54 6D-1 0.00734 0.00535 0.00000 0.00208 -0.01069 55 6D+2 0.00052 0.00222 0.00000 -0.00486 0.00101 56 6D-2 0.00000 0.00000 0.00575 0.00000 0.00000 57 5 N 1S 0.00149 0.00236 0.00000 0.00068 -0.00231 58 2S -0.00336 0.00069 0.00000 -0.00022 0.00541 59 3S -0.00350 0.00052 0.00000 0.00189 0.00880 60 4PX 0.00000 0.00000 -0.05898 0.00000 0.00000 61 4PY 0.00556 0.00692 0.00000 -0.00494 -0.00995 62 4PZ -0.00488 -0.02766 0.00000 -0.00998 0.00509 63 5PX 0.00000 0.00000 -0.05345 0.00000 0.00000 64 5PY 0.00434 0.00805 0.00000 -0.00374 -0.00524 65 5PZ -0.00094 -0.01488 0.00000 -0.00536 0.00048 66 6D 0 -0.00040 -0.00203 0.00000 -0.00118 -0.00007 67 6D+1 0.00000 0.00000 -0.00231 0.00000 0.00000 68 6D-1 0.00172 0.00237 0.00000 0.00001 -0.00184 69 6D+2 -0.00021 -0.00050 0.00000 -0.00058 -0.00028 70 6D-2 0.00000 0.00000 0.00170 0.00000 0.00000 71 6 N 1S 0.00078 -0.00812 0.00000 0.00132 -0.00238 72 2S -0.00143 0.01130 0.00000 -0.00144 0.00549 73 3S 0.00666 0.02216 0.00000 -0.00601 0.00809 74 4PX 0.00000 0.00000 -0.00132 0.00000 0.00000 75 4PY -0.00054 -0.00430 0.00000 0.00297 -0.00068 76 4PZ -0.02146 -0.03691 0.00000 0.01198 0.03745 77 5PX 0.00000 0.00000 -0.00949 0.00000 0.00000 78 5PY -0.00247 -0.00500 0.00000 0.00444 0.00370 79 5PZ -0.01743 -0.02683 0.00000 0.01295 0.03782 80 6D 0 0.00070 -0.00031 0.00000 -0.00091 -0.00172 81 6D+1 0.00000 0.00000 0.00363 0.00000 0.00000 82 6D-1 0.00052 -0.00007 0.00000 -0.00170 -0.00053 83 6D+2 0.00154 0.00177 0.00000 -0.00150 -0.00210 84 6D-2 0.00000 0.00000 -0.00527 0.00000 0.00000 85 7 H 1S 0.00816 0.01584 0.00000 0.01762 -0.00082 86 2S 0.00369 0.00573 0.00000 0.01483 0.00207 87 3PX 0.00000 0.00000 0.00017 0.00000 0.00000 88 3PY 0.00004 -0.00070 0.00000 0.00046 0.00006 89 3PZ 0.00003 0.00037 0.00000 0.00040 0.00039 90 8 H 1S -0.01871 -0.04225 0.00000 0.02356 0.02279 91 2S -0.00965 -0.01609 0.00000 0.01961 0.00937 92 3PX 0.00000 0.00000 0.00329 0.00000 0.00000 93 3PY -0.00025 -0.00235 0.00000 -0.00113 0.00029 94 3PZ 0.00149 0.00099 0.00000 -0.00076 -0.00329 95 9 H 1S -0.01582 -0.02743 0.00000 -0.02518 -0.01096 96 2S -0.00870 -0.01173 0.00000 -0.01610 -0.01567 97 3PX 0.00000 0.00000 0.00378 0.00000 0.00000 98 3PY -0.00126 -0.00001 0.00000 -0.00358 0.00012 99 3PZ 0.00088 0.00182 0.00000 0.00126 -0.00151 100 10 H 1S 0.07635 0.07152 0.00000 -0.08972 0.14275 101 2S 0.01244 0.01476 0.00000 -0.03085 0.05243 102 3PX 0.00000 0.00000 0.00522 0.00000 0.00000 103 3PY 0.00541 0.00428 0.00000 0.00050 0.00725 104 3PZ -0.00839 -0.00718 0.00000 0.00746 -0.00654 21 22 23 24 25 21 5PX 0.07526 22 5PY 0.00000 0.04000 23 5PZ 0.00000 0.00877 0.03212 24 6D 0 0.00000 -0.00386 -0.00146 0.00115 25 6D+1 -0.00483 0.00000 0.00000 0.00000 0.00057 26 6D-1 0.00000 -0.00070 -0.00512 0.00011 0.00000 27 6D+2 0.00000 -0.00260 -0.00007 0.00062 0.00000 28 6D-2 0.00370 0.00000 0.00000 0.00000 0.00009 29 3 C 1S 0.00000 0.00832 -0.00145 0.00022 0.00000 30 2S 0.00000 -0.01577 0.00175 -0.00033 0.00000 31 3S 0.00000 -0.01724 0.00333 0.00057 0.00000 32 4PX -0.00447 0.00000 0.00000 0.00000 0.00301 33 4PY 0.00000 0.02604 -0.00202 0.00060 0.00000 34 4PZ 0.00000 0.00604 0.01504 0.00020 0.00000 35 5PX -0.01210 0.00000 0.00000 0.00000 0.00302 36 5PY 0.00000 0.01214 -0.00489 -0.00045 0.00000 37 5PZ 0.00000 -0.00430 0.00240 -0.00006 0.00000 38 6D 0 0.00000 -0.00279 0.00105 0.00020 0.00000 39 6D+1 0.00745 0.00000 0.00000 0.00000 -0.00027 40 6D-1 0.00000 -0.00313 -0.00070 0.00030 0.00000 41 6D+2 0.00000 -0.00148 0.00054 0.00019 0.00000 42 6D-2 -0.00023 0.00000 0.00000 0.00000 -0.00005 43 4 C 1S 0.00000 -0.00296 0.00674 -0.00295 0.00000 44 2S 0.00000 0.00199 -0.01464 0.00562 0.00000 45 3S 0.00000 0.00118 -0.00768 0.00287 0.00000 46 4PX 0.06287 0.00000 0.00000 0.00000 -0.00899 47 4PY 0.00000 -0.00212 -0.02544 0.00911 0.00000 48 4PZ 0.00000 -0.04433 -0.06061 0.00316 0.00000 49 5PX 0.04027 0.00000 0.00000 0.00000 -0.00632 50 5PY 0.00000 -0.00937 -0.01342 0.00372 0.00000 51 5PZ 0.00000 -0.00068 -0.00802 0.00108 0.00000 52 6D 0 0.00000 -0.00528 -0.00152 0.00110 0.00000 53 6D+1 0.00579 0.00000 0.00000 0.00000 0.00003 54 6D-1 0.00000 -0.00154 -0.00521 -0.00040 0.00000 55 6D+2 0.00000 -0.00304 -0.00026 0.00027 0.00000 56 6D-2 0.00370 0.00000 0.00000 0.00000 -0.00056 57 5 N 1S 0.00000 -0.00229 -0.00287 0.00016 0.00000 58 2S 0.00000 0.00860 0.00596 -0.00048 0.00000 59 3S 0.00000 0.01534 0.01191 -0.00080 0.00000 60 4PX -0.05302 0.00000 0.00000 0.00000 0.00196 61 4PY 0.00000 -0.00840 0.00526 0.00131 0.00000 62 4PZ 0.00000 -0.03112 -0.01243 -0.00035 0.00000 63 5PX -0.04589 0.00000 0.00000 0.00000 0.00195 64 5PY 0.00000 -0.00273 0.00275 0.00106 0.00000 65 5PZ 0.00000 -0.02350 -0.01391 -0.00081 0.00000 66 6D 0 0.00000 -0.00262 -0.00023 -0.00004 0.00000 67 6D+1 -0.00238 0.00000 0.00000 0.00000 0.00019 68 6D-1 0.00000 -0.00216 -0.00144 -0.00016 0.00000 69 6D+2 0.00000 -0.00072 0.00075 -0.00002 0.00000 70 6D-2 0.00178 0.00000 0.00000 0.00000 0.00030 71 6 N 1S 0.00000 0.00322 0.00525 -0.00140 0.00000 72 2S 0.00000 -0.01265 -0.00830 0.00234 0.00000 73 3S 0.00000 -0.02339 -0.01266 0.00191 0.00000 74 4PX -0.01006 0.00000 0.00000 0.00000 -0.00570 75 4PY 0.00000 0.01777 -0.00415 -0.00182 0.00000 76 4PZ 0.00000 0.05221 0.03830 0.00488 0.00000 77 5PX -0.01314 0.00000 0.00000 0.00000 -0.00388 78 5PY 0.00000 0.01353 0.00139 -0.00066 0.00000 79 5PZ 0.00000 0.04282 0.03200 0.00220 0.00000 80 6D 0 0.00000 0.00182 0.00082 0.00064 0.00000 81 6D+1 0.00205 0.00000 0.00000 0.00000 -0.00060 82 6D-1 0.00000 -0.00128 -0.00128 0.00001 0.00000 83 6D+2 0.00000 -0.00161 -0.00075 0.00022 0.00000 84 6D-2 -0.00445 0.00000 0.00000 0.00000 0.00018 85 7 H 1S 0.00000 0.01670 -0.00315 -0.00033 0.00000 86 2S 0.00000 0.01097 -0.00007 -0.00051 0.00000 87 3PX -0.00007 0.00000 0.00000 0.00000 0.00011 88 3PY 0.00000 -0.00030 0.00003 -0.00003 0.00000 89 3PZ 0.00000 0.00077 0.00058 -0.00001 0.00000 90 8 H 1S 0.00000 0.01388 0.01767 -0.00551 0.00000 91 2S 0.00000 0.00731 0.00516 -0.00275 0.00000 92 3PX 0.00226 0.00000 0.00000 0.00000 -0.00031 93 3PY 0.00000 0.00007 0.00093 -0.00014 0.00000 94 3PZ 0.00000 -0.00115 -0.00162 -0.00004 0.00000 95 9 H 1S 0.00000 -0.01438 0.00066 -0.00014 0.00000 96 2S 0.00000 -0.01016 -0.00599 0.00057 0.00000 97 3PX 0.00268 0.00000 0.00000 0.00000 -0.00006 98 3PY 0.00000 -0.00140 -0.00010 0.00026 0.00000 99 3PZ 0.00000 0.00080 -0.00115 0.00012 0.00000 100 10 H 1S 0.00000 -0.02602 0.04574 0.00438 0.00000 101 2S 0.00000 -0.00595 0.01937 0.00177 0.00000 102 3PX 0.00375 0.00000 0.00000 0.00000 -0.00025 103 3PY 0.00000 0.00031 0.00212 -0.00014 0.00000 104 3PZ 0.00000 0.00245 -0.00163 -0.00045 0.00000 26 27 28 29 30 26 6D-1 0.00192 27 6D+2 -0.00014 0.00061 28 6D-2 0.00000 0.00000 0.00079 29 3 C 1S 0.00203 -0.00020 0.00000 1.03083 30 2S -0.00426 0.00011 0.00000 -0.05700 0.15541 31 3S -0.00402 0.00093 0.00000 -0.05447 0.10269 32 4PX 0.00000 0.00000 0.00797 0.00000 0.00000 33 4PY 0.00353 0.00117 0.00000 -0.00020 -0.00458 34 4PZ -0.00801 -0.00064 0.00000 -0.00156 0.00099 35 5PX 0.00000 0.00000 0.00550 0.00000 0.00000 36 5PY 0.00267 -0.00035 0.00000 0.00040 -0.00387 37 5PZ -0.00183 -0.00011 0.00000 -0.01319 0.02214 38 6D 0 -0.00004 0.00011 0.00000 -0.00155 0.00401 39 6D+1 0.00000 0.00000 0.00046 0.00000 0.00000 40 6D-1 0.00070 0.00034 0.00000 -0.00059 0.00141 41 6D+2 0.00004 0.00013 0.00000 0.00108 -0.00370 42 6D-2 0.00000 0.00000 -0.00044 0.00000 0.00000 43 4 C 1S -0.00394 0.00031 0.00000 -0.00190 0.00322 44 2S 0.00794 0.00020 0.00000 0.00322 -0.00657 45 3S 0.00652 0.00026 0.00000 0.00275 -0.00688 46 4PX 0.00000 0.00000 -0.00344 0.00000 0.00000 47 4PY -0.00127 0.00415 0.00000 0.00387 -0.00924 48 4PZ 0.01108 -0.00091 0.00000 -0.00051 0.00272 49 5PX 0.00000 0.00000 -0.00338 0.00000 0.00000 50 5PY 0.00054 0.00206 0.00000 0.00169 -0.00344 51 5PZ 0.00319 -0.00019 0.00000 0.00343 -0.00632 52 6D 0 -0.00027 0.00049 0.00000 -0.00095 0.00221 53 6D+1 0.00000 0.00000 0.00074 0.00000 0.00000 54 6D-1 0.00100 -0.00054 0.00000 -0.00007 0.00023 55 6D+2 -0.00026 0.00024 0.00000 -0.00053 0.00104 56 6D-2 0.00000 0.00000 -0.00015 0.00000 0.00000 57 5 N 1S -0.00052 0.00007 0.00000 0.00612 -0.01015 58 2S 0.00114 -0.00034 0.00000 -0.01057 0.01633 59 3S 0.00130 -0.00071 0.00000 -0.00497 -0.00226 60 4PX 0.00000 0.00000 0.00042 0.00000 0.00000 61 4PY -0.00079 0.00109 0.00000 -0.01529 0.03066 62 4PZ 0.00254 0.00023 0.00000 -0.03684 0.08451 63 5PX 0.00000 0.00000 -0.00011 0.00000 0.00000 64 5PY -0.00090 0.00072 0.00000 -0.00699 0.01054 65 5PZ 0.00289 -0.00011 0.00000 -0.02210 0.04879 66 6D 0 -0.00009 -0.00001 0.00000 -0.00385 0.00806 67 6D+1 0.00000 0.00000 0.00033 0.00000 0.00000 68 6D-1 0.00017 -0.00005 0.00000 -0.00253 0.00488 69 6D+2 -0.00015 -0.00001 0.00000 0.00008 0.00044 70 6D-2 0.00000 0.00000 0.00053 0.00000 0.00000 71 6 N 1S 0.00074 -0.00090 0.00000 -0.00050 -0.00038 72 2S -0.00153 0.00168 0.00000 0.00072 0.00077 73 3S -0.00172 0.00156 0.00000 -0.00134 0.00742 74 4PX 0.00000 0.00000 -0.00686 0.00000 0.00000 75 4PY 0.00286 -0.00159 0.00000 0.00855 -0.02095 76 4PZ -0.00373 0.00229 0.00000 0.00654 -0.01756 77 5PX 0.00000 0.00000 -0.00567 0.00000 0.00000 78 5PY 0.00092 -0.00057 0.00000 0.00348 -0.01007 79 5PZ -0.00295 0.00095 0.00000 0.00980 -0.02291 80 6D 0 -0.00015 0.00027 0.00000 0.00037 -0.00078 81 6D+1 0.00000 0.00000 -0.00042 0.00000 0.00000 82 6D-1 0.00016 0.00001 0.00000 -0.00094 0.00225 83 6D+2 -0.00008 0.00013 0.00000 -0.00037 0.00087 84 6D-2 0.00000 0.00000 -0.00007 0.00000 0.00000 85 7 H 1S 0.00123 0.00060 0.00000 -0.04114 0.08113 86 2S 0.00036 -0.00007 0.00000 -0.00538 0.01275 87 3PX 0.00000 0.00000 0.00028 0.00000 0.00000 88 3PY -0.00001 -0.00010 0.00000 0.00546 -0.00994 89 3PZ -0.00025 -0.00002 0.00000 -0.00019 0.00061 90 8 H 1S 0.00495 -0.00384 0.00000 -0.00025 0.00116 91 2S 0.00137 -0.00154 0.00000 0.00074 -0.00082 92 3PX 0.00000 0.00000 -0.00011 0.00000 0.00000 93 3PY 0.00051 -0.00020 0.00000 -0.00007 0.00025 94 3PZ 0.00036 -0.00009 0.00000 -0.00013 0.00036 95 9 H 1S 0.00958 -0.00055 0.00000 0.00712 -0.01695 96 2S 0.00430 0.00038 0.00000 0.00345 -0.00755 97 3PX 0.00000 0.00000 0.00037 0.00000 0.00000 98 3PY -0.00046 0.00026 0.00000 -0.00087 0.00166 99 3PZ -0.00031 0.00013 0.00000 0.00041 -0.00093 100 10 H 1S -0.00965 0.00081 0.00000 -0.00360 0.00756 101 2S -0.00468 0.00092 0.00000 -0.00132 0.00311 102 3PX 0.00000 0.00000 0.00019 0.00000 0.00000 103 3PY -0.00040 -0.00024 0.00000 -0.00013 0.00017 104 3PZ 0.00025 0.00000 0.00000 -0.00015 0.00030 31 32 33 34 35 31 3S 0.07936 32 4PX 0.00000 0.14810 33 4PY 0.01425 0.00000 0.20112 34 4PZ 0.00173 0.00000 -0.00330 0.20394 35 5PX 0.00000 0.10594 0.00000 0.00000 0.07728 36 5PY -0.00141 0.00000 0.07007 -0.00982 0.00000 37 5PZ 0.01555 0.00000 0.00026 0.02929 0.00000 38 6D 0 0.00123 0.00000 -0.01195 0.00050 0.00000 39 6D+1 0.00000 -0.00283 0.00000 0.00000 -0.00253 40 6D-1 -0.00045 0.00000 -0.00495 -0.01753 0.00000 41 6D+2 -0.00232 0.00000 -0.00325 0.00173 0.00000 42 6D-2 0.00000 -0.00932 0.00000 0.00000 -0.00645 43 4 C 1S 0.00275 0.00000 -0.00387 -0.00051 0.00000 44 2S -0.00688 0.00000 0.00924 0.00272 0.00000 45 3S -0.00429 0.00000 0.01048 0.00095 0.00000 46 4PX 0.00000 -0.05971 0.00000 0.00000 -0.05567 47 4PY -0.01048 0.00000 0.01218 0.00076 0.00000 48 4PZ 0.00095 0.00000 -0.00076 -0.01537 0.00000 49 5PX 0.00000 -0.05567 0.00000 0.00000 -0.04841 50 5PY 0.00057 0.00000 0.00081 -0.00812 0.00000 51 5PZ -0.00828 0.00000 0.00828 0.00473 0.00000 52 6D 0 0.00365 0.00000 -0.00157 -0.00127 0.00000 53 6D+1 0.00000 0.00231 0.00000 0.00000 0.00147 54 6D-1 0.00043 0.00000 -0.00061 -0.00231 0.00000 55 6D+2 0.00186 0.00000 -0.00046 -0.00040 0.00000 56 6D-2 0.00000 -0.00139 0.00000 0.00000 -0.00187 57 5 N 1S 0.01171 0.00000 0.01582 0.02381 0.00000 58 2S -0.01787 0.00000 -0.03202 -0.04805 0.00000 59 3S -0.03015 0.00000 -0.02579 -0.03146 0.00000 60 4PX 0.00000 0.11253 0.00000 0.00000 0.08132 61 4PY 0.03456 0.00000 -0.02806 -0.06202 0.00000 62 4PZ 0.05059 0.00000 -0.08606 -0.13484 0.00000 63 5PX 0.00000 0.07932 0.00000 0.00000 0.05839 64 5PY 0.01302 0.00000 -0.00771 -0.01898 0.00000 65 5PZ 0.02997 0.00000 -0.04091 -0.08899 0.00000 66 6D 0 0.00530 0.00000 -0.01062 -0.00795 0.00000 67 6D+1 0.00000 0.01071 0.00000 0.00000 0.00767 68 6D-1 0.00451 0.00000 0.00087 -0.00620 0.00000 69 6D+2 0.00161 0.00000 -0.00411 0.00017 0.00000 70 6D-2 0.00000 0.00180 0.00000 0.00000 0.00162 71 6 N 1S 0.00075 0.00000 -0.00290 -0.00039 0.00000 72 2S -0.00068 0.00000 0.00822 0.00099 0.00000 73 3S 0.01105 0.00000 0.01283 -0.00461 0.00000 74 4PX 0.00000 -0.02002 0.00000 0.00000 -0.02176 75 4PY -0.03996 0.00000 0.02785 0.02955 0.00000 76 4PZ -0.02741 0.00000 0.01684 0.02139 0.00000 77 5PX 0.00000 -0.02175 0.00000 0.00000 -0.02022 78 5PY -0.01778 0.00000 0.02311 0.01754 0.00000 79 5PZ -0.02904 0.00000 0.02047 0.03203 0.00000 80 6D 0 -0.00013 0.00000 0.00095 0.00069 0.00000 81 6D+1 0.00000 -0.00295 0.00000 0.00000 -0.00295 82 6D-1 0.00030 0.00000 -0.00257 -0.00418 0.00000 83 6D+2 0.00286 0.00000 0.00022 -0.00118 0.00000 84 6D-2 0.00000 0.00643 0.00000 0.00000 0.00478 85 7 H 1S 0.06723 0.00000 0.16903 -0.01756 0.00000 86 2S 0.01248 0.00000 0.05666 -0.00557 0.00000 87 3PX 0.00000 0.00503 0.00000 0.00000 0.00360 88 3PY -0.00748 0.00000 -0.01169 0.00110 0.00000 89 3PZ 0.00074 0.00000 0.00204 0.00500 0.00000 90 8 H 1S -0.00005 0.00000 -0.00072 0.00369 0.00000 91 2S -0.00118 0.00000 0.00070 -0.00248 0.00000 92 3PX 0.00000 -0.00215 0.00000 0.00000 -0.00198 93 3PY 0.00038 0.00000 -0.00003 0.00034 0.00000 94 3PZ 0.00046 0.00000 -0.00027 -0.00115 0.00000 95 9 H 1S -0.02651 0.00000 0.00332 -0.02637 0.00000 96 2S -0.01022 0.00000 -0.00500 -0.02360 0.00000 97 3PX 0.00000 0.00327 0.00000 0.00000 0.00209 98 3PY 0.00194 0.00000 -0.00247 0.00115 0.00000 99 3PZ 0.00052 0.00000 0.00119 -0.00229 0.00000 100 10 H 1S 0.02028 0.00000 -0.00911 0.01644 0.00000 101 2S 0.00644 0.00000 -0.00563 0.01730 0.00000 102 3PX 0.00000 -0.00004 0.00000 0.00000 -0.00049 103 3PY 0.00060 0.00000 -0.00005 -0.00020 0.00000 104 3PZ -0.00077 0.00000 -0.00011 0.00053 0.00000 36 37 38 39 40 36 5PY 0.03077 37 5PZ 0.00210 0.01248 38 6D 0 -0.00604 -0.00178 0.00235 39 6D+1 0.00000 0.00000 0.00000 0.00109 40 6D-1 -0.00043 -0.00172 0.00034 0.00000 0.00223 41 6D+2 -0.00224 -0.00132 0.00082 0.00000 -0.00008 42 6D-2 0.00000 0.00000 0.00000 0.00025 0.00000 43 4 C 1S -0.00169 0.00343 -0.00095 0.00000 0.00007 44 2S 0.00344 -0.00632 0.00221 0.00000 -0.00023 45 3S -0.00057 -0.00828 0.00365 0.00000 -0.00043 46 4PX 0.00000 0.00000 0.00000 0.00231 0.00000 47 4PY 0.00081 -0.00828 0.00157 0.00000 -0.00061 48 4PZ 0.00812 0.00473 -0.00127 0.00000 0.00231 49 5PX 0.00000 0.00000 0.00000 0.00147 0.00000 50 5PY -0.00445 -0.00624 0.00208 0.00000 0.00005 51 5PZ 0.00624 0.00131 -0.00064 0.00000 0.00047 52 6D 0 -0.00208 -0.00064 0.00063 0.00000 -0.00002 53 6D+1 0.00000 0.00000 0.00000 0.00096 0.00000 54 6D-1 0.00005 -0.00047 0.00002 0.00000 -0.00023 55 6D+2 -0.00112 -0.00029 0.00039 0.00000 0.00001 56 6D-2 0.00000 0.00000 0.00000 0.00001 0.00000 57 5 N 1S 0.00034 0.00703 -0.00502 0.00000 -0.00473 58 2S -0.00842 -0.01888 0.01022 0.00000 0.00864 59 3S -0.01101 -0.02419 0.01238 0.00000 0.00649 60 4PX 0.00000 0.00000 0.00000 -0.01127 0.00000 61 4PY -0.03757 -0.03115 0.01505 0.00000 0.00101 62 4PZ -0.00943 0.01490 -0.00387 0.00000 0.01671 63 5PX 0.00000 0.00000 0.00000 -0.00874 0.00000 64 5PY -0.01691 -0.01574 0.00766 0.00000 -0.00056 65 5PZ 0.00461 0.01462 -0.00625 0.00000 0.01104 66 6D 0 -0.00391 0.00010 0.00074 0.00000 0.00090 67 6D+1 0.00000 0.00000 0.00000 -0.00060 0.00000 68 6D-1 -0.00071 -0.00124 0.00056 0.00000 0.00020 69 6D+2 -0.00351 -0.00135 0.00095 0.00000 -0.00032 70 6D-2 0.00000 0.00000 0.00000 0.00061 0.00000 71 6 N 1S -0.00617 -0.00231 0.00168 0.00000 -0.00043 72 2S 0.01348 0.00520 -0.00382 0.00000 0.00059 73 3S 0.01413 0.00746 -0.00482 0.00000 0.00002 74 4PX 0.00000 0.00000 0.00000 -0.00800 0.00000 75 4PY 0.03435 0.01887 -0.00946 0.00000 0.00314 76 4PZ 0.00513 -0.00312 -0.00003 0.00000 0.00073 77 5PX 0.00000 0.00000 0.00000 -0.00624 0.00000 78 5PY 0.01899 0.00977 -0.00535 0.00000 0.00088 79 5PZ 0.00791 -0.00022 -0.00096 0.00000 -0.00054 80 6D 0 -0.00074 -0.00096 0.00028 0.00000 -0.00023 81 6D+1 0.00000 0.00000 0.00000 -0.00027 0.00000 82 6D-1 0.00085 0.00146 -0.00056 0.00000 0.00082 83 6D+2 -0.00171 -0.00096 0.00040 0.00000 -0.00038 84 6D-2 0.00000 0.00000 0.00000 -0.00082 0.00000 85 7 H 1S 0.06170 0.01341 -0.01013 0.00000 -0.00210 86 2S 0.02127 0.00277 -0.00432 0.00000 -0.00105 87 3PX 0.00000 0.00000 0.00000 -0.00007 0.00000 88 3PY -0.00395 -0.00125 0.00036 0.00000 0.00007 89 3PZ 0.00017 0.00049 0.00001 0.00000 -0.00056 90 8 H 1S 0.00489 0.00438 -0.00140 0.00000 0.00014 91 2S 0.00329 0.00196 -0.00149 0.00000 0.00011 92 3PX 0.00000 0.00000 0.00000 0.00010 0.00000 93 3PY 0.00015 0.00015 0.00006 0.00000 0.00003 94 3PZ 0.00005 -0.00003 0.00000 0.00000 0.00004 95 9 H 1S 0.00869 -0.00735 0.00727 0.00000 0.00559 96 2S 0.00220 -0.00353 0.00202 0.00000 0.00367 97 3PX 0.00000 0.00000 0.00000 0.00027 0.00000 98 3PY -0.00152 0.00048 -0.00005 0.00000 -0.00001 99 3PZ 0.00015 -0.00031 -0.00068 0.00000 -0.00004 100 10 H 1S -0.01004 0.01129 0.00037 0.00000 0.00062 101 2S -0.00565 0.00498 0.00035 0.00000 -0.00037 102 3PX 0.00000 0.00000 0.00000 0.00036 0.00000 103 3PY 0.00009 0.00046 -0.00019 0.00000 -0.00007 104 3PZ 0.00017 -0.00040 -0.00003 0.00000 -0.00014 41 42 43 44 45 41 6D+2 0.00055 42 6D-2 0.00000 0.00064 43 4 C 1S -0.00053 0.00000 1.03083 44 2S 0.00104 0.00000 -0.05700 0.15541 45 3S 0.00186 0.00000 -0.05447 0.10269 0.07936 46 4PX 0.00000 0.00139 0.00000 0.00000 0.00000 47 4PY 0.00046 0.00000 0.00020 0.00458 -0.01425 48 4PZ -0.00040 0.00000 -0.00156 0.00099 0.00173 49 5PX 0.00000 0.00187 0.00000 0.00000 0.00000 50 5PY 0.00112 0.00000 -0.00040 0.00387 0.00141 51 5PZ -0.00029 0.00000 -0.01319 0.02214 0.01555 52 6D 0 0.00039 0.00000 -0.00155 0.00401 0.00123 53 6D+1 0.00000 -0.00001 0.00000 0.00000 0.00000 54 6D-1 -0.00001 0.00000 0.00059 -0.00141 0.00045 55 6D+2 0.00026 0.00000 0.00108 -0.00370 -0.00232 56 6D-2 0.00000 -0.00009 0.00000 0.00000 0.00000 57 5 N 1S -0.00118 0.00000 -0.00050 -0.00038 0.00075 58 2S 0.00260 0.00000 0.00072 0.00077 -0.00068 59 3S 0.00431 0.00000 -0.00134 0.00742 0.01105 60 4PX 0.00000 -0.00846 0.00000 0.00000 0.00000 61 4PY 0.00570 0.00000 -0.00855 0.02095 0.03996 62 4PZ -0.00688 0.00000 0.00654 -0.01756 -0.02741 63 5PX 0.00000 -0.00589 0.00000 0.00000 0.00000 64 5PY 0.00325 0.00000 -0.00348 0.01007 0.01778 65 5PZ -0.00568 0.00000 0.00980 -0.02291 -0.02904 66 6D 0 -0.00012 0.00000 0.00037 -0.00078 -0.00013 67 6D+1 0.00000 -0.00074 0.00000 0.00000 0.00000 68 6D-1 0.00017 0.00000 0.00094 -0.00225 -0.00030 69 6D+2 0.00042 0.00000 -0.00037 0.00087 0.00286 70 6D-2 0.00000 0.00006 0.00000 0.00000 0.00000 71 6 N 1S 0.00005 0.00000 0.00612 -0.01015 0.01171 72 2S -0.00050 0.00000 -0.01057 0.01633 -0.01787 73 3S -0.00063 0.00000 -0.00497 -0.00226 -0.03015 74 4PX 0.00000 -0.00163 0.00000 0.00000 0.00000 75 4PY -0.00469 0.00000 0.01529 -0.03066 -0.03456 76 4PZ -0.00154 0.00000 -0.03684 0.08451 0.05059 77 5PX 0.00000 -0.00068 0.00000 0.00000 0.00000 78 5PY -0.00266 0.00000 0.00699 -0.01054 -0.01302 79 5PZ -0.00110 0.00000 -0.02210 0.04879 0.02997 80 6D 0 0.00009 0.00000 -0.00385 0.00806 0.00530 81 6D+1 0.00000 -0.00004 0.00000 0.00000 0.00000 82 6D-1 -0.00047 0.00000 0.00253 -0.00488 -0.00451 83 6D+2 0.00024 0.00000 0.00008 0.00044 0.00161 84 6D-2 0.00000 -0.00049 0.00000 0.00000 0.00000 85 7 H 1S -0.00603 0.00000 -0.00025 0.00116 -0.00005 86 2S -0.00205 0.00000 0.00074 -0.00082 -0.00118 87 3PX 0.00000 -0.00031 0.00000 0.00000 0.00000 88 3PY 0.00040 0.00000 0.00007 -0.00025 -0.00038 89 3PZ 0.00004 0.00000 -0.00013 0.00036 0.00046 90 8 H 1S -0.00061 0.00000 -0.04114 0.08113 0.06723 91 2S -0.00072 0.00000 -0.00538 0.01275 0.01248 92 3PX 0.00000 0.00006 0.00000 0.00000 0.00000 93 3PY 0.00006 0.00000 -0.00546 0.00994 0.00748 94 3PZ 0.00000 0.00000 -0.00019 0.00061 0.00074 95 9 H 1S 0.00321 0.00000 -0.00360 0.00756 0.02028 96 2S 0.00085 0.00000 -0.00132 0.00311 0.00644 97 3PX 0.00000 -0.00020 0.00000 0.00000 0.00000 98 3PY -0.00003 0.00000 0.00013 -0.00017 -0.00060 99 3PZ -0.00024 0.00000 -0.00015 0.00030 -0.00077 100 10 H 1S 0.00110 0.00000 0.00712 -0.01695 -0.02651 101 2S 0.00043 0.00000 0.00345 -0.00755 -0.01022 102 3PX 0.00000 -0.00003 0.00000 0.00000 0.00000 103 3PY -0.00008 0.00000 0.00087 -0.00166 -0.00194 104 3PZ -0.00010 0.00000 0.00041 -0.00093 0.00052 46 47 48 49 50 46 4PX 0.14810 47 4PY 0.00000 0.20112 48 4PZ 0.00000 0.00330 0.20394 49 5PX 0.10594 0.00000 0.00000 0.07728 50 5PY 0.00000 0.07007 0.00982 0.00000 0.03077 51 5PZ 0.00000 -0.00026 0.02929 0.00000 -0.00210 52 6D 0 0.00000 0.01195 0.00050 0.00000 0.00604 53 6D+1 -0.00283 0.00000 0.00000 -0.00253 0.00000 54 6D-1 0.00000 -0.00495 0.01753 0.00000 -0.00043 55 6D+2 0.00000 0.00325 0.00173 0.00000 0.00224 56 6D-2 0.00932 0.00000 0.00000 0.00645 0.00000 57 5 N 1S 0.00000 0.00290 -0.00039 0.00000 0.00617 58 2S 0.00000 -0.00822 0.00099 0.00000 -0.01348 59 3S 0.00000 -0.01283 -0.00461 0.00000 -0.01413 60 4PX -0.02002 0.00000 0.00000 -0.02176 0.00000 61 4PY 0.00000 0.02785 -0.02955 0.00000 0.03435 62 4PZ 0.00000 -0.01684 0.02139 0.00000 -0.00513 63 5PX -0.02175 0.00000 0.00000 -0.02022 0.00000 64 5PY 0.00000 0.02311 -0.01754 0.00000 0.01899 65 5PZ 0.00000 -0.02047 0.03203 0.00000 -0.00791 66 6D 0 0.00000 -0.00095 0.00069 0.00000 0.00074 67 6D+1 -0.00295 0.00000 0.00000 -0.00295 0.00000 68 6D-1 0.00000 -0.00257 0.00418 0.00000 0.00085 69 6D+2 0.00000 -0.00022 -0.00118 0.00000 0.00171 70 6D-2 -0.00643 0.00000 0.00000 -0.00478 0.00000 71 6 N 1S 0.00000 -0.01582 0.02381 0.00000 -0.00034 72 2S 0.00000 0.03202 -0.04805 0.00000 0.00842 73 3S 0.00000 0.02579 -0.03146 0.00000 0.01101 74 4PX 0.11253 0.00000 0.00000 0.08132 0.00000 75 4PY 0.00000 -0.02806 0.06202 0.00000 -0.03757 76 4PZ 0.00000 0.08606 -0.13484 0.00000 0.00943 77 5PX 0.07932 0.00000 0.00000 0.05839 0.00000 78 5PY 0.00000 -0.00771 0.01898 0.00000 -0.01691 79 5PZ 0.00000 0.04091 -0.08899 0.00000 -0.00461 80 6D 0 0.00000 0.01062 -0.00795 0.00000 0.00391 81 6D+1 0.01071 0.00000 0.00000 0.00767 0.00000 82 6D-1 0.00000 0.00087 0.00620 0.00000 -0.00071 83 6D+2 0.00000 0.00411 0.00017 0.00000 0.00351 84 6D-2 -0.00180 0.00000 0.00000 -0.00162 0.00000 85 7 H 1S 0.00000 0.00072 0.00369 0.00000 -0.00489 86 2S 0.00000 -0.00070 -0.00248 0.00000 -0.00329 87 3PX -0.00215 0.00000 0.00000 -0.00198 0.00000 88 3PY 0.00000 -0.00003 -0.00034 0.00000 0.00015 89 3PZ 0.00000 0.00027 -0.00115 0.00000 -0.00005 90 8 H 1S 0.00000 -0.16903 -0.01756 0.00000 -0.06170 91 2S 0.00000 -0.05666 -0.00557 0.00000 -0.02127 92 3PX 0.00503 0.00000 0.00000 0.00360 0.00000 93 3PY 0.00000 -0.01169 -0.00110 0.00000 -0.00395 94 3PZ 0.00000 -0.00204 0.00500 0.00000 -0.00017 95 9 H 1S 0.00000 0.00911 0.01644 0.00000 0.01004 96 2S 0.00000 0.00563 0.01730 0.00000 0.00565 97 3PX -0.00004 0.00000 0.00000 -0.00049 0.00000 98 3PY 0.00000 -0.00005 0.00020 0.00000 0.00009 99 3PZ 0.00000 0.00011 0.00053 0.00000 -0.00017 100 10 H 1S 0.00000 -0.00332 -0.02637 0.00000 -0.00869 101 2S 0.00000 0.00500 -0.02360 0.00000 -0.00220 102 3PX 0.00327 0.00000 0.00000 0.00209 0.00000 103 3PY 0.00000 -0.00247 -0.00115 0.00000 -0.00152 104 3PZ 0.00000 -0.00119 -0.00229 0.00000 -0.00015 51 52 53 54 55 51 5PZ 0.01248 52 6D 0 -0.00178 0.00235 53 6D+1 0.00000 0.00000 0.00109 54 6D-1 0.00172 -0.00034 0.00000 0.00223 55 6D+2 -0.00132 0.00082 0.00000 0.00008 0.00055 56 6D-2 0.00000 0.00000 -0.00025 0.00000 0.00000 57 5 N 1S -0.00231 0.00168 0.00000 0.00043 0.00005 58 2S 0.00520 -0.00382 0.00000 -0.00059 -0.00050 59 3S 0.00746 -0.00482 0.00000 -0.00002 -0.00063 60 4PX 0.00000 0.00000 -0.00800 0.00000 0.00000 61 4PY -0.01887 0.00946 0.00000 0.00314 0.00469 62 4PZ -0.00312 -0.00003 0.00000 -0.00073 -0.00154 63 5PX 0.00000 0.00000 -0.00624 0.00000 0.00000 64 5PY -0.00977 0.00535 0.00000 0.00088 0.00266 65 5PZ -0.00022 -0.00096 0.00000 0.00054 -0.00110 66 6D 0 -0.00096 0.00028 0.00000 0.00023 0.00009 67 6D+1 0.00000 0.00000 -0.00027 0.00000 0.00000 68 6D-1 -0.00146 0.00056 0.00000 0.00082 0.00047 69 6D+2 -0.00096 0.00040 0.00000 0.00038 0.00024 70 6D-2 0.00000 0.00000 0.00082 0.00000 0.00000 71 6 N 1S 0.00703 -0.00502 0.00000 0.00473 -0.00118 72 2S -0.01888 0.01022 0.00000 -0.00864 0.00260 73 3S -0.02419 0.01238 0.00000 -0.00649 0.00431 74 4PX 0.00000 0.00000 -0.01127 0.00000 0.00000 75 4PY 0.03115 -0.01505 0.00000 0.00101 -0.00570 76 4PZ 0.01490 -0.00387 0.00000 -0.01671 -0.00688 77 5PX 0.00000 0.00000 -0.00874 0.00000 0.00000 78 5PY 0.01574 -0.00766 0.00000 -0.00056 -0.00325 79 5PZ 0.01462 -0.00625 0.00000 -0.01104 -0.00568 80 6D 0 0.00010 0.00074 0.00000 -0.00090 -0.00012 81 6D+1 0.00000 0.00000 -0.00060 0.00000 0.00000 82 6D-1 0.00124 -0.00056 0.00000 0.00020 -0.00017 83 6D+2 -0.00135 0.00095 0.00000 0.00032 0.00042 84 6D-2 0.00000 0.00000 -0.00061 0.00000 0.00000 85 7 H 1S 0.00438 -0.00140 0.00000 -0.00014 -0.00061 86 2S 0.00196 -0.00149 0.00000 -0.00011 -0.00072 87 3PX 0.00000 0.00000 0.00010 0.00000 0.00000 88 3PY -0.00015 -0.00006 0.00000 0.00003 -0.00006 89 3PZ -0.00003 0.00000 0.00000 -0.00004 0.00000 90 8 H 1S 0.01341 -0.01013 0.00000 0.00210 -0.00603 91 2S 0.00277 -0.00432 0.00000 0.00105 -0.00205 92 3PX 0.00000 0.00000 -0.00007 0.00000 0.00000 93 3PY 0.00125 -0.00036 0.00000 0.00007 -0.00040 94 3PZ 0.00049 0.00001 0.00000 0.00056 0.00004 95 9 H 1S 0.01129 0.00037 0.00000 -0.00062 0.00110 96 2S 0.00498 0.00035 0.00000 0.00037 0.00043 97 3PX 0.00000 0.00000 0.00036 0.00000 0.00000 98 3PY -0.00046 0.00019 0.00000 -0.00007 0.00008 99 3PZ -0.00040 -0.00003 0.00000 0.00014 -0.00010 100 10 H 1S -0.00735 0.00727 0.00000 -0.00559 0.00321 101 2S -0.00353 0.00202 0.00000 -0.00367 0.00085 102 3PX 0.00000 0.00000 0.00027 0.00000 0.00000 103 3PY -0.00048 0.00005 0.00000 -0.00001 0.00003 104 3PZ -0.00031 -0.00068 0.00000 0.00004 -0.00024 56 57 58 59 60 56 6D-2 0.00064 57 5 N 1S 0.00000 1.03890 58 2S 0.00000 -0.07873 0.20712 59 3S 0.00000 -0.10846 0.21783 0.24169 60 4PX 0.00163 0.00000 0.00000 0.00000 0.17629 61 4PY 0.00000 -0.01402 0.03075 0.05196 0.00000 62 4PZ 0.00000 0.02228 -0.05402 -0.10305 0.00000 63 5PX 0.00068 0.00000 0.00000 0.00000 0.12926 64 5PY 0.00000 -0.00998 0.02524 0.03749 0.00000 65 5PZ 0.00000 0.01868 -0.05437 -0.09245 0.00000 66 6D 0 0.00000 0.00057 -0.00145 -0.00326 0.00000 67 6D+1 0.00004 0.00000 0.00000 0.00000 0.01218 68 6D-1 0.00000 -0.00116 0.00274 0.00269 0.00000 69 6D+2 0.00000 0.00118 -0.00276 -0.00084 0.00000 70 6D-2 -0.00049 0.00000 0.00000 0.00000 -0.00620 71 6 N 1S 0.00000 0.00284 -0.00363 0.00960 0.00000 72 2S 0.00000 -0.00363 0.00227 -0.02377 0.00000 73 3S 0.00000 0.00960 -0.02377 -0.05438 0.00000 74 4PX 0.00846 0.00000 0.00000 0.00000 0.09174 75 4PY 0.00000 -0.02905 0.06260 0.05722 0.00000 76 4PZ 0.00000 -0.00591 0.01390 0.02725 0.00000 77 5PX 0.00589 0.00000 0.00000 0.00000 0.06479 78 5PY 0.00000 -0.00806 0.01864 0.01723 0.00000 79 5PZ 0.00000 -0.01061 0.02581 0.04031 0.00000 80 6D 0 0.00000 0.00227 -0.00446 -0.00363 0.00000 81 6D+1 0.00074 0.00000 0.00000 0.00000 0.00347 82 6D-1 0.00000 -0.00006 -0.00015 -0.00239 0.00000 83 6D+2 0.00000 0.00411 -0.00783 -0.00726 0.00000 84 6D-2 0.00006 0.00000 0.00000 0.00000 0.01145 85 7 H 1S 0.00000 0.00960 -0.02282 -0.03262 0.00000 86 2S 0.00000 0.00488 -0.00871 -0.01029 0.00000 87 3PX -0.00006 0.00000 0.00000 0.00000 0.00359 88 3PY 0.00000 0.00045 -0.00038 0.00042 0.00000 89 3PZ 0.00000 0.00067 -0.00086 -0.00008 0.00000 90 8 H 1S 0.00000 -0.00353 0.00932 0.01715 0.00000 91 2S 0.00000 0.00111 -0.00160 -0.00083 0.00000 92 3PX 0.00031 0.00000 0.00000 0.00000 -0.00099 93 3PY 0.00000 -0.00028 0.00064 0.00127 0.00000 94 3PZ 0.00000 0.00038 -0.00075 -0.00091 0.00000 95 9 H 1S 0.00000 -0.00212 0.00336 0.00968 0.00000 96 2S 0.00000 -0.00121 0.00013 -0.00127 0.00000 97 3PX 0.00003 0.00000 0.00000 0.00000 -0.00021 98 3PY 0.00000 -0.00029 0.00037 -0.00012 0.00000 99 3PZ 0.00000 -0.00002 0.00004 -0.00062 0.00000 100 10 H 1S 0.00000 -0.00140 0.00281 0.00475 0.00000 101 2S 0.00000 -0.00102 0.00266 0.00421 0.00000 102 3PX 0.00020 0.00000 0.00000 0.00000 -0.00232 103 3PY 0.00000 -0.00008 0.00012 0.00017 0.00000 104 3PZ 0.00000 0.00011 -0.00022 -0.00037 0.00000 61 62 63 64 65 61 4PY 0.21833 62 4PZ -0.04051 0.30117 63 5PX 0.00000 0.00000 0.09561 64 5PY 0.10422 -0.04272 0.00000 0.05284 65 5PZ -0.06324 0.21219 0.00000 -0.04644 0.15969 66 6D 0 0.00766 0.01669 0.00000 0.00212 0.00970 67 6D+1 0.00000 0.00000 0.00879 0.00000 0.00000 68 6D-1 0.01049 -0.00002 0.00000 0.00499 -0.00051 69 6D+2 0.01323 -0.00312 0.00000 0.00595 -0.00432 70 6D-2 0.00000 0.00000 -0.00451 0.00000 0.00000 71 6 N 1S 0.02905 -0.00591 0.00000 0.00806 -0.01061 72 2S -0.06260 0.01390 0.00000 -0.01864 0.02581 73 3S -0.05722 0.02725 0.00000 -0.01723 0.04031 74 4PX 0.00000 0.00000 0.06479 0.00000 0.00000 75 4PY -0.17363 0.00941 0.00000 -0.08258 0.02793 76 4PZ -0.00941 -0.00879 0.00000 -0.00435 -0.03208 77 5PX 0.00000 0.00000 0.04645 0.00000 0.00000 78 5PY -0.08258 0.00435 0.00000 -0.04007 0.01205 79 5PZ -0.02793 -0.03208 0.00000 -0.01205 -0.03769 80 6D 0 0.00670 -0.00115 0.00000 0.00328 -0.00305 81 6D+1 0.00000 0.00000 0.00215 0.00000 0.00000 82 6D-1 -0.00883 0.01278 0.00000 -0.00514 0.01004 83 6D+2 0.01133 -0.00063 0.00000 0.00512 -0.00147 84 6D-2 0.00000 0.00000 0.00852 0.00000 0.00000 85 7 H 1S -0.02278 -0.00140 0.00000 -0.01043 0.01233 86 2S -0.01311 -0.00725 0.00000 -0.00611 -0.00007 87 3PX 0.00000 0.00000 0.00252 0.00000 0.00000 88 3PY -0.00082 -0.00052 0.00000 -0.00049 -0.00076 89 3PZ 0.00034 -0.00543 0.00000 0.00054 -0.00389 90 8 H 1S -0.02543 0.00563 0.00000 -0.02077 0.00530 91 2S -0.01509 0.00940 0.00000 -0.01075 0.00905 92 3PX 0.00000 0.00000 -0.00097 0.00000 0.00000 93 3PY -0.00037 -0.00031 0.00000 -0.00067 -0.00040 94 3PZ 0.00046 0.00108 0.00000 -0.00002 0.00120 95 9 H 1S 0.00306 0.02334 0.00000 0.00023 0.02117 96 2S -0.00202 0.02632 0.00000 -0.00276 0.02096 97 3PX 0.00000 0.00000 -0.00046 0.00000 0.00000 98 3PY 0.00069 0.00051 0.00000 0.00032 -0.00016 99 3PZ -0.00013 -0.00011 0.00000 -0.00014 -0.00017 100 10 H 1S -0.00082 0.00009 0.00000 0.00170 -0.00373 101 2S -0.00287 -0.00704 0.00000 0.00016 -0.00816 102 3PX 0.00000 0.00000 -0.00207 0.00000 0.00000 103 3PY -0.00074 0.00053 0.00000 -0.00042 0.00048 104 3PZ -0.00037 -0.00024 0.00000 -0.00030 -0.00013 66 67 68 69 70 66 6D 0 0.00156 67 6D+1 0.00000 0.00095 68 6D-1 0.00042 0.00000 0.00115 69 6D+2 0.00056 0.00000 0.00049 0.00109 70 6D-2 0.00000 -0.00021 0.00000 0.00000 0.00076 71 6 N 1S 0.00227 0.00000 0.00006 0.00411 0.00000 72 2S -0.00446 0.00000 0.00015 -0.00783 0.00000 73 3S -0.00363 0.00000 0.00239 -0.00726 0.00000 74 4PX 0.00000 0.00347 0.00000 0.00000 -0.01145 75 4PY -0.00670 0.00000 -0.00883 -0.01133 0.00000 76 4PZ -0.00115 0.00000 -0.01278 -0.00063 0.00000 77 5PX 0.00000 0.00215 0.00000 0.00000 -0.00852 78 5PY -0.00328 0.00000 -0.00514 -0.00512 0.00000 79 5PZ -0.00305 0.00000 -0.01004 -0.00147 0.00000 80 6D 0 0.00016 0.00000 -0.00044 0.00045 0.00000 81 6D+1 0.00000 0.00006 0.00000 0.00000 -0.00076 82 6D-1 0.00044 0.00000 -0.00034 -0.00056 0.00000 83 6D+2 0.00045 0.00000 0.00056 0.00087 0.00000 84 6D-2 0.00000 0.00076 0.00000 0.00000 -0.00044 85 7 H 1S -0.00398 0.00000 0.00292 -0.00442 0.00000 86 2S -0.00204 0.00000 0.00020 -0.00161 0.00000 87 3PX 0.00000 0.00035 0.00000 0.00000 0.00008 88 3PY 0.00009 0.00000 -0.00042 0.00023 0.00000 89 3PZ -0.00027 0.00000 -0.00005 0.00009 0.00000 90 8 H 1S -0.00017 0.00000 -0.00060 -0.00016 0.00000 91 2S 0.00007 0.00000 -0.00021 -0.00041 0.00000 92 3PX 0.00000 -0.00012 0.00000 0.00000 -0.00020 93 3PY -0.00002 0.00000 0.00000 0.00004 0.00000 94 3PZ 0.00010 0.00000 0.00025 0.00006 0.00000 95 9 H 1S 0.00050 0.00000 -0.00050 0.00006 0.00000 96 2S 0.00103 0.00000 0.00000 -0.00032 0.00000 97 3PX 0.00000 0.00012 0.00000 0.00000 0.00020 98 3PY 0.00016 0.00000 0.00005 0.00006 0.00000 99 3PZ -0.00005 0.00000 0.00008 -0.00007 0.00000 100 10 H 1S 0.00024 0.00000 -0.00102 0.00012 0.00000 101 2S -0.00026 0.00000 -0.00137 0.00000 0.00000 102 3PX 0.00000 -0.00010 0.00000 0.00000 0.00007 103 3PY 0.00001 0.00000 0.00002 -0.00003 0.00000 104 3PZ 0.00000 0.00000 -0.00002 0.00000 0.00000 71 72 73 74 75 71 6 N 1S 1.03890 72 2S -0.07873 0.20712 73 3S -0.10846 0.21783 0.24169 74 4PX 0.00000 0.00000 0.00000 0.17629 75 4PY 0.01402 -0.03075 -0.05196 0.00000 0.21833 76 4PZ 0.02228 -0.05402 -0.10305 0.00000 0.04051 77 5PX 0.00000 0.00000 0.00000 0.12926 0.00000 78 5PY 0.00998 -0.02524 -0.03749 0.00000 0.10422 79 5PZ 0.01868 -0.05437 -0.09245 0.00000 0.06324 80 6D 0 0.00057 -0.00145 -0.00326 0.00000 -0.00766 81 6D+1 0.00000 0.00000 0.00000 0.01218 0.00000 82 6D-1 0.00116 -0.00274 -0.00269 0.00000 0.01049 83 6D+2 0.00118 -0.00276 -0.00084 0.00000 -0.01323 84 6D-2 0.00000 0.00000 0.00000 0.00620 0.00000 85 7 H 1S -0.00353 0.00932 0.01715 0.00000 0.02543 86 2S 0.00111 -0.00160 -0.00083 0.00000 0.01509 87 3PX 0.00000 0.00000 0.00000 -0.00099 0.00000 88 3PY 0.00028 -0.00064 -0.00127 0.00000 -0.00037 89 3PZ 0.00038 -0.00075 -0.00091 0.00000 -0.00046 90 8 H 1S 0.00960 -0.02282 -0.03262 0.00000 0.02278 91 2S 0.00488 -0.00871 -0.01029 0.00000 0.01311 92 3PX 0.00000 0.00000 0.00000 0.00359 0.00000 93 3PY -0.00045 0.00038 -0.00042 0.00000 -0.00082 94 3PZ 0.00067 -0.00086 -0.00008 0.00000 -0.00034 95 9 H 1S -0.00140 0.00281 0.00475 0.00000 0.00082 96 2S -0.00102 0.00266 0.00421 0.00000 0.00287 97 3PX 0.00000 0.00000 0.00000 -0.00232 0.00000 98 3PY 0.00008 -0.00012 -0.00017 0.00000 -0.00074 99 3PZ 0.00011 -0.00022 -0.00037 0.00000 0.00037 100 10 H 1S -0.00212 0.00336 0.00968 0.00000 -0.00306 101 2S -0.00121 0.00013 -0.00127 0.00000 0.00202 102 3PX 0.00000 0.00000 0.00000 -0.00021 0.00000 103 3PY 0.00029 -0.00037 0.00012 0.00000 0.00069 104 3PZ -0.00002 0.00004 -0.00062 0.00000 0.00013 76 77 78 79 80 76 4PZ 0.30117 77 5PX 0.00000 0.09561 78 5PY 0.04272 0.00000 0.05284 79 5PZ 0.21219 0.00000 0.04644 0.15969 80 6D 0 0.01669 0.00000 -0.00212 0.00970 0.00156 81 6D+1 0.00000 0.00879 0.00000 0.00000 0.00000 82 6D-1 0.00002 0.00000 0.00499 0.00051 -0.00042 83 6D+2 -0.00312 0.00000 -0.00595 -0.00432 0.00056 84 6D-2 0.00000 0.00451 0.00000 0.00000 0.00000 85 7 H 1S 0.00563 0.00000 0.02077 0.00530 -0.00017 86 2S 0.00940 0.00000 0.01075 0.00905 0.00007 87 3PX 0.00000 -0.00097 0.00000 0.00000 0.00000 88 3PY 0.00031 0.00000 -0.00067 0.00040 0.00002 89 3PZ 0.00108 0.00000 0.00002 0.00120 0.00010 90 8 H 1S -0.00140 0.00000 0.01043 0.01233 -0.00398 91 2S -0.00725 0.00000 0.00611 -0.00007 -0.00204 92 3PX 0.00000 0.00252 0.00000 0.00000 0.00000 93 3PY 0.00052 0.00000 -0.00049 0.00076 -0.00009 94 3PZ -0.00543 0.00000 -0.00054 -0.00389 -0.00027 95 9 H 1S 0.00009 0.00000 -0.00170 -0.00373 0.00024 96 2S -0.00704 0.00000 -0.00016 -0.00816 -0.00026 97 3PX 0.00000 -0.00207 0.00000 0.00000 0.00000 98 3PY -0.00053 0.00000 -0.00042 -0.00048 -0.00001 99 3PZ -0.00024 0.00000 0.00030 -0.00013 0.00000 100 10 H 1S 0.02334 0.00000 -0.00023 0.02117 0.00050 101 2S 0.02632 0.00000 0.00276 0.02096 0.00103 102 3PX 0.00000 -0.00046 0.00000 0.00000 0.00000 103 3PY -0.00051 0.00000 0.00032 0.00016 -0.00016 104 3PZ -0.00011 0.00000 0.00014 -0.00017 -0.00005 81 82 83 84 85 81 6D+1 0.00095 82 6D-1 0.00000 0.00115 83 6D+2 0.00000 -0.00049 0.00109 84 6D-2 0.00021 0.00000 0.00000 0.00076 85 7 H 1S 0.00000 0.00060 -0.00016 0.00000 0.19309 86 2S 0.00000 0.00021 -0.00041 0.00000 0.05775 87 3PX -0.00012 0.00000 0.00000 0.00020 0.00000 88 3PY 0.00000 0.00000 -0.00004 0.00000 -0.01538 89 3PZ 0.00000 -0.00025 0.00006 0.00000 0.00153 90 8 H 1S 0.00000 -0.00292 -0.00442 0.00000 0.00419 91 2S 0.00000 -0.00020 -0.00161 0.00000 0.00324 92 3PX 0.00035 0.00000 0.00000 -0.00008 0.00000 93 3PY 0.00000 -0.00042 -0.00023 0.00000 0.00011 94 3PZ 0.00000 0.00005 0.00009 0.00000 0.00006 95 9 H 1S 0.00000 0.00102 0.00012 0.00000 -0.01208 96 2S 0.00000 0.00137 0.00000 0.00000 -0.00838 97 3PX -0.00010 0.00000 0.00000 -0.00007 0.00000 98 3PY 0.00000 0.00002 0.00003 0.00000 -0.00120 99 3PZ 0.00000 0.00002 0.00000 0.00000 0.00125 100 10 H 1S 0.00000 0.00050 0.00006 0.00000 -0.00806 101 2S 0.00000 0.00000 -0.00032 0.00000 -0.00547 102 3PX 0.00012 0.00000 0.00000 -0.00020 0.00000 103 3PY 0.00000 0.00005 -0.00006 0.00000 0.00026 104 3PZ 0.00000 -0.00008 -0.00007 0.00000 0.00033 86 87 88 89 90 86 2S 0.01916 87 3PX 0.00000 0.00017 88 3PY -0.00415 0.00000 0.00137 89 3PZ 0.00050 0.00000 -0.00014 0.00018 90 8 H 1S 0.00324 0.00000 -0.00011 0.00006 0.19309 91 2S 0.00234 0.00000 0.00004 -0.00013 0.05775 92 3PX 0.00000 -0.00008 0.00000 0.00000 0.00000 93 3PY -0.00004 0.00000 -0.00003 0.00001 0.01538 94 3PZ -0.00013 0.00000 -0.00001 -0.00004 0.00153 95 9 H 1S -0.01034 0.00000 -0.00005 -0.00159 -0.00806 96 2S -0.00494 0.00000 0.00042 -0.00111 -0.00547 97 3PX 0.00000 0.00012 0.00000 0.00000 0.00000 98 3PY -0.00038 0.00000 0.00006 0.00003 -0.00026 99 3PZ 0.00101 0.00000 0.00004 0.00000 0.00033 100 10 H 1S -0.00425 0.00000 0.00010 0.00040 -0.01208 101 2S -0.00186 0.00000 0.00021 0.00045 -0.00838 102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 3PY 0.00022 0.00000 0.00001 0.00001 0.00120 104 3PZ 0.00028 0.00000 0.00000 0.00002 0.00125 91 92 93 94 95 91 2S 0.01916 92 3PX 0.00000 0.00017 93 3PY 0.00415 0.00000 0.00137 94 3PZ 0.00050 0.00000 0.00014 0.00018 95 9 H 1S -0.00425 0.00000 -0.00010 0.00040 0.19106 96 2S -0.00186 0.00000 -0.00021 0.00045 0.06229 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY -0.00022 0.00000 0.00001 -0.00001 -0.00806 99 3PZ 0.00028 0.00000 0.00000 0.00002 -0.01287 100 10 H 1S -0.01034 0.00000 0.00005 -0.00159 -0.01464 101 2S -0.00494 0.00000 -0.00042 -0.00111 -0.01277 102 3PX 0.00000 0.00012 0.00000 0.00000 0.00000 103 3PY 0.00038 0.00000 0.00006 -0.00003 -0.00149 104 3PZ 0.00101 0.00000 -0.00004 0.00000 -0.00080 96 97 98 99 100 96 2S 0.02348 97 3PX 0.00000 0.00019 98 3PY -0.00230 0.00000 0.00049 99 3PZ -0.00367 0.00000 0.00055 0.00102 100 10 H 1S -0.01277 0.00000 0.00149 -0.00080 0.19106 101 2S -0.00752 0.00000 0.00103 0.00006 0.06229 102 3PX 0.00000 0.00014 0.00000 0.00000 0.00000 103 3PY -0.00103 0.00000 -0.00002 0.00001 0.00806 104 3PZ 0.00006 0.00000 -0.00001 0.00011 -0.01287 101 102 103 104 101 2S 0.02348 102 3PX 0.00000 0.00019 103 3PY 0.00230 0.00000 0.00049 104 3PZ -0.00367 0.00000 -0.00055 0.00102 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.06320 2 2S -0.02285 0.29499 3 3S -0.02400 0.17967 0.19589 4 4PX 0.00000 0.00000 0.00000 0.29023 5 4PY 0.00000 0.00000 0.00000 0.00000 0.41466 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 0.11032 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.08198 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 C 1S 0.00000 -0.00061 0.00006 0.00000 -0.00293 16 2S -0.00061 0.01199 0.00283 0.00000 0.04187 17 3S 0.00006 0.00283 -0.01338 0.00000 0.02632 18 4PX 0.00000 0.00000 0.00000 0.02273 0.00000 19 4PY -0.00293 0.04187 0.02632 0.00000 0.10276 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5PX 0.00000 0.00000 0.00000 0.03488 0.00000 22 5PY -0.00242 0.02649 0.01603 0.00000 0.01760 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 6D 0 -0.00030 0.00214 0.00078 0.00000 0.00233 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 27 6D+2 -0.00062 0.00382 0.00119 0.00000 0.00360 28 6D-2 0.00000 0.00000 0.00000 0.00528 0.00000 29 3 C 1S 0.00000 -0.00055 -0.00032 0.00000 -0.00057 30 2S -0.00055 0.01167 0.00257 0.00000 0.00834 31 3S 0.00023 0.00166 -0.01570 0.00000 0.00525 32 4PX 0.00000 0.00000 0.00000 0.01894 0.00000 33 4PY -0.00056 0.00847 0.00961 0.00000 -0.00096 34 4PZ -0.00213 0.03125 0.02443 0.00000 0.02406 35 5PX 0.00000 0.00000 0.00000 0.02697 0.00000 36 5PY -0.00019 0.00377 0.00705 0.00000 -0.00646 37 5PZ -0.00083 0.00914 0.00295 0.00000 0.00442 38 6D 0 -0.00041 0.00274 0.00136 0.00000 0.00530 39 6D+1 0.00000 0.00000 0.00000 0.00329 0.00000 40 6D-1 -0.00048 0.00336 0.00108 0.00000 0.00016 41 6D+2 0.00000 -0.00006 -0.00011 0.00000 0.00064 42 6D-2 0.00000 0.00000 0.00000 0.00131 0.00000 43 4 C 1S 0.00000 0.00000 0.00010 0.00000 0.00000 44 2S 0.00000 -0.00007 -0.00109 0.00000 -0.00032 45 3S 0.00000 -0.00011 0.00100 0.00000 -0.00321 46 4PX 0.00000 0.00000 0.00000 0.00001 0.00000 47 4PY 0.00000 -0.00021 -0.00319 0.00000 -0.00058 48 4PZ 0.00000 -0.00019 -0.00043 0.00000 -0.00044 49 5PX 0.00000 0.00000 0.00000 -0.00109 0.00000 50 5PY 0.00021 -0.00305 -0.00574 0.00000 -0.00381 51 5PZ 0.00001 -0.00010 -0.00029 0.00000 -0.00189 52 6D 0 0.00000 0.00001 0.00004 0.00000 0.00000 53 6D+1 0.00000 0.00000 0.00000 0.00011 0.00000 54 6D-1 0.00000 0.00013 0.00036 0.00000 0.00045 55 6D+2 0.00000 0.00005 0.00005 0.00000 0.00021 56 6D-2 0.00000 0.00000 0.00000 0.00002 0.00000 57 5 N 1S 0.00000 0.00000 -0.00009 0.00000 0.00000 58 2S 0.00000 -0.00001 0.00105 0.00000 0.00000 59 3S -0.00002 0.00049 0.00630 0.00000 -0.00001 60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 61 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 62 4PZ 0.00000 -0.00017 -0.00335 0.00000 0.00000 63 5PX 0.00000 0.00000 0.00000 -0.00047 0.00000 64 5PY 0.00000 0.00000 0.00002 0.00000 0.00022 65 5PZ 0.00019 -0.00401 -0.01404 0.00000 0.00004 66 6D 0 0.00000 0.00001 -0.00003 0.00000 0.00000 67 6D+1 0.00000 0.00000 0.00000 0.00002 0.00000 68 6D-1 0.00000 0.00000 0.00000 0.00000 -0.00001 69 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 71 6 N 1S 0.00000 0.00000 0.00001 0.00000 0.00000 72 2S 0.00000 0.00000 0.00003 0.00000 0.00000 73 3S 0.00000 -0.00009 0.00008 0.00000 0.00004 74 4PX 0.00000 0.00000 0.00000 -0.00001 0.00000 75 4PY 0.00000 0.00000 -0.00015 0.00000 0.00000 76 4PZ 0.00000 0.00000 -0.00104 0.00000 -0.00001 77 5PX 0.00000 0.00000 0.00000 -0.00094 0.00000 78 5PY 0.00001 -0.00021 -0.00130 0.00000 0.00007 79 5PZ 0.00001 -0.00008 -0.00425 0.00000 -0.00035 80 6D 0 0.00000 0.00000 -0.00006 0.00000 0.00000 81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 82 6D-1 0.00000 0.00000 -0.00008 0.00000 0.00000 83 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 85 7 H 1S 0.00001 -0.00061 -0.00867 0.00000 -0.00108 86 2S 0.00021 -0.00270 -0.01000 0.00000 -0.00365 87 3PX 0.00000 0.00000 0.00000 0.00003 0.00000 88 3PY 0.00000 -0.00001 -0.00035 0.00000 0.00005 89 3PZ 0.00000 0.00004 0.00012 0.00000 0.00003 90 8 H 1S 0.00000 0.00000 0.00020 0.00000 0.00000 91 2S 0.00000 0.00010 0.00070 0.00000 0.00046 92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 93 3PY 0.00000 0.00000 0.00001 0.00000 0.00000 94 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 H 1S -0.00441 0.05284 0.06636 0.00000 0.03831 96 2S -0.00113 0.01187 0.02185 0.00000 0.00688 97 3PX 0.00000 0.00000 0.00000 0.00238 0.00000 98 3PY -0.00034 0.00236 0.00112 0.00000 0.00005 99 3PZ -0.00084 0.00580 0.00297 0.00000 0.00432 100 10 H 1S 0.00001 -0.00053 -0.00570 0.00000 -0.00136 101 2S 0.00020 -0.00246 -0.00734 0.00000 -0.00346 102 3PX 0.00000 0.00000 0.00000 0.00003 0.00000 103 3PY 0.00000 0.00005 0.00000 0.00000 0.00023 104 3PZ 0.00000 -0.00001 -0.00015 0.00000 -0.00004 6 7 8 9 10 6 4PZ 0.40223 7 5PX 0.00000 0.15051 8 5PY 0.00000 0.00000 0.07999 9 5PZ 0.07854 0.00000 0.00000 0.06424 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00231 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 C 1S 0.00000 0.00000 -0.00242 0.00000 -0.00030 16 2S 0.00000 0.00000 0.02649 0.00000 0.00214 17 3S 0.00000 0.00000 0.01603 0.00000 0.00078 18 4PX 0.00000 0.03488 0.00000 0.00000 0.00000 19 4PY 0.00000 0.00000 0.01760 0.00000 0.00233 20 4PZ 0.00126 0.00000 0.00000 -0.00109 0.00000 21 5PX 0.00000 0.06392 0.00000 0.00000 0.00000 22 5PY 0.00000 0.00000 0.00047 0.00000 -0.00020 23 5PZ -0.00109 0.00000 0.00000 -0.00669 0.00000 24 6D 0 0.00000 0.00000 -0.00020 0.00000 0.00008 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 6D-1 0.00622 0.00000 0.00000 0.00217 0.00000 27 6D+2 0.00000 0.00000 -0.00026 0.00000 -0.00002 28 6D-2 0.00000 0.00339 0.00000 0.00000 0.00000 29 3 C 1S -0.00215 0.00000 0.00033 -0.00149 -0.00038 30 2S 0.03264 0.00000 -0.00099 0.01440 0.00256 31 3S 0.02225 0.00000 -0.00065 0.00840 0.00057 32 4PX 0.00000 0.02878 0.00000 0.00000 0.00000 33 4PY 0.02208 0.00000 -0.00064 0.00789 0.00457 34 4PZ 0.05665 0.00000 0.01374 0.00934 0.00067 35 5PX 0.00000 0.04756 0.00000 0.00000 0.00000 36 5PY 0.01067 0.00000 -0.00868 0.00673 0.00095 37 5PZ 0.00385 0.00000 0.00034 -0.00153 -0.00022 38 6D 0 0.00039 0.00000 0.00134 -0.00030 -0.00032 39 6D+1 0.00000 0.00235 0.00000 0.00000 0.00000 40 6D-1 0.00543 0.00000 -0.00041 0.00034 -0.00018 41 6D+2 0.00019 0.00000 0.00052 -0.00002 -0.00008 42 6D-2 0.00000 0.00076 0.00000 0.00000 0.00000 43 4 C 1S 0.00000 0.00000 0.00044 0.00005 0.00000 44 2S -0.00004 0.00000 -0.00556 -0.00038 0.00000 45 3S -0.00103 0.00000 -0.01109 -0.00133 -0.00001 46 4PX 0.00000 -0.00043 0.00000 0.00000 0.00000 47 4PY -0.00006 0.00000 -0.00614 -0.00041 0.00000 48 4PZ -0.00009 0.00000 0.00124 -0.00048 0.00000 49 5PX 0.00000 -0.00534 0.00000 0.00000 0.00000 50 5PY -0.00127 0.00000 -0.00634 -0.00292 0.00002 51 5PZ -0.00027 0.00000 -0.00257 0.00017 0.00001 52 6D 0 -0.00002 0.00000 -0.00014 0.00013 -0.00001 53 6D+1 0.00000 0.00065 0.00000 0.00000 0.00000 54 6D-1 0.00001 0.00000 0.00066 -0.00003 0.00001 55 6D+2 0.00000 0.00000 0.00015 0.00008 0.00000 56 6D-2 0.00000 0.00003 0.00000 0.00000 0.00000 57 5 N 1S 0.00000 0.00000 0.00000 -0.00023 0.00000 58 2S -0.00005 0.00000 -0.00003 0.00245 0.00006 59 3S -0.00083 0.00000 -0.00013 0.00800 0.00027 60 4PX 0.00000 -0.00054 0.00000 0.00000 0.00000 61 4PY 0.00000 0.00000 0.00096 -0.00001 0.00000 62 4PZ -0.00064 0.00000 0.00013 -0.00891 0.00023 63 5PX 0.00000 -0.00396 0.00000 0.00000 0.00000 64 5PY 0.00001 0.00000 0.00408 0.00001 0.00000 65 5PZ -0.01048 0.00000 0.00041 -0.02606 0.00066 66 6D 0 0.00006 0.00000 0.00000 -0.00013 0.00006 67 6D+1 0.00000 0.00017 0.00000 0.00000 0.00000 68 6D-1 0.00000 0.00000 -0.00011 0.00000 0.00000 69 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 71 6 N 1S 0.00000 0.00000 -0.00002 0.00005 0.00000 72 2S -0.00001 0.00000 0.00063 -0.00077 0.00000 73 3S -0.00031 0.00000 0.00301 -0.00415 -0.00003 74 4PX 0.00000 -0.00122 0.00000 0.00000 0.00000 75 4PY -0.00001 0.00000 0.00013 0.00036 0.00000 76 4PZ -0.00001 0.00000 -0.00216 0.00124 0.00000 77 5PX 0.00000 -0.00768 0.00000 0.00000 0.00000 78 5PY -0.00034 0.00000 0.00008 0.00096 -0.00009 79 5PZ -0.00005 0.00000 -0.00821 0.00629 -0.00007 80 6D 0 0.00000 0.00000 -0.00017 0.00001 0.00000 81 6D+1 0.00000 -0.00008 0.00000 0.00000 0.00000 82 6D-1 -0.00001 0.00000 0.00005 -0.00012 0.00000 83 6D+2 0.00000 0.00000 0.00000 0.00002 0.00000 84 6D-2 0.00000 -0.00004 0.00000 0.00000 0.00000 85 7 H 1S -0.00082 0.00000 -0.00576 -0.00570 -0.00004 86 2S -0.00135 0.00000 -0.00525 -0.00288 -0.00003 87 3PX 0.00000 0.00028 0.00000 0.00000 0.00000 88 3PY -0.00001 0.00000 -0.00001 -0.00023 0.00000 89 3PZ 0.00008 0.00000 0.00028 0.00011 0.00000 90 8 H 1S 0.00000 0.00000 0.00083 0.00007 0.00000 91 2S -0.00003 0.00000 0.00289 0.00001 0.00001 92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 93 3PY 0.00000 0.00000 0.00001 0.00000 0.00000 94 3PZ 0.00000 0.00000 0.00002 0.00000 0.00000 95 9 H 1S 0.09653 0.00000 0.01566 0.04361 0.00204 96 2S 0.01852 0.00000 0.00337 0.01735 0.00016 97 3PX 0.00000 0.00221 0.00000 0.00000 0.00000 98 3PY 0.00419 0.00000 0.00013 0.00059 -0.00010 99 3PZ 0.00300 0.00000 0.00068 -0.00024 -0.00010 100 10 H 1S -0.00028 0.00000 -0.00691 0.00015 0.00000 101 2S -0.00157 0.00000 -0.00840 -0.00231 -0.00002 102 3PX 0.00000 0.00033 0.00000 0.00000 0.00000 103 3PY 0.00000 0.00000 0.00042 0.00002 0.00001 104 3PZ 0.00001 0.00000 -0.00016 -0.00004 0.00000 11 12 13 14 15 11 6D+1 0.00113 12 6D-1 0.00000 0.00384 13 6D+2 0.00000 0.00000 0.00122 14 6D-2 0.00000 0.00000 0.00000 0.00159 15 2 C 1S 0.00000 0.00000 -0.00062 0.00000 2.06320 16 2S 0.00000 0.00000 0.00382 0.00000 -0.02285 17 3S 0.00000 0.00000 0.00119 0.00000 -0.02400 18 4PX 0.00000 0.00000 0.00000 0.00528 0.00000 19 4PY 0.00000 0.00000 0.00360 0.00000 0.00000 20 4PZ 0.00000 0.00622 0.00000 0.00000 0.00000 21 5PX 0.00000 0.00000 0.00000 0.00339 0.00000 22 5PY 0.00000 0.00000 -0.00026 0.00000 0.00000 23 5PZ 0.00000 0.00217 0.00000 0.00000 0.00000 24 6D 0 0.00000 0.00000 -0.00002 0.00000 0.00000 25 6D+1 -0.00004 0.00000 0.00000 0.00000 0.00000 26 6D-1 0.00000 -0.00139 0.00000 0.00000 0.00000 27 6D+2 0.00000 0.00000 0.00011 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00014 0.00000 29 3 C 1S 0.00000 -0.00051 -0.00001 0.00000 0.00000 30 2S 0.00000 0.00364 -0.00002 0.00000 0.00000 31 3S 0.00000 0.00131 -0.00001 0.00000 0.00000 32 4PX 0.00403 0.00000 0.00000 0.00078 0.00000 33 4PY 0.00000 0.00010 0.00055 0.00000 0.00000 34 4PZ 0.00000 0.00564 0.00017 0.00000 0.00000 35 5PX 0.00256 0.00000 0.00000 0.00070 0.00000 36 5PY 0.00000 -0.00015 0.00035 0.00000 0.00021 37 5PZ 0.00000 0.00021 0.00001 0.00000 0.00001 38 6D 0 0.00000 -0.00012 -0.00015 0.00000 0.00000 39 6D+1 -0.00002 0.00000 0.00000 -0.00034 0.00000 40 6D-1 0.00000 -0.00013 -0.00015 0.00000 0.00000 41 6D+2 0.00000 -0.00007 0.00003 0.00000 0.00000 42 6D-2 0.00026 0.00000 0.00000 -0.00001 0.00000 43 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 2S 0.00000 0.00021 0.00000 0.00000 -0.00055 45 3S 0.00000 0.00052 -0.00010 0.00000 0.00023 46 4PX -0.00003 0.00000 0.00000 0.00015 0.00000 47 4PY 0.00000 0.00028 0.00006 0.00000 -0.00056 48 4PZ 0.00000 0.00030 0.00003 0.00000 -0.00213 49 5PX -0.00026 0.00000 0.00000 0.00077 0.00000 50 5PY 0.00000 0.00056 -0.00004 0.00000 -0.00019 51 5PZ 0.00000 0.00008 0.00002 0.00000 -0.00083 52 6D 0 0.00000 0.00000 0.00000 0.00000 -0.00041 53 6D+1 0.00000 0.00000 0.00000 0.00002 0.00000 54 6D-1 0.00000 0.00008 0.00004 0.00000 -0.00048 55 6D+2 0.00000 0.00001 0.00001 0.00000 0.00000 56 6D-2 0.00000 0.00000 0.00000 0.00003 0.00000 57 5 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 2S 0.00000 0.00000 0.00000 0.00000 0.00000 59 3S 0.00000 0.00000 0.00000 0.00000 0.00000 60 4PX 0.00004 0.00000 0.00000 0.00000 0.00000 61 4PY 0.00000 -0.00002 0.00000 0.00000 0.00000 62 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 5PX 0.00045 0.00000 0.00000 -0.00001 0.00000 64 5PY 0.00000 -0.00011 0.00000 0.00000 0.00001 65 5PZ 0.00000 0.00002 0.00000 0.00000 0.00001 66 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 67 6D+1 0.00002 0.00000 0.00000 0.00000 0.00000 68 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 69 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 71 6 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00000 0.00000 0.00000 0.00000 0.00000 73 3S 0.00000 -0.00006 0.00001 0.00000 -0.00002 74 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 76 4PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 77 5PX -0.00008 0.00000 0.00000 0.00000 0.00000 78 5PY 0.00000 -0.00004 0.00000 0.00000 0.00000 79 5PZ 0.00000 -0.00037 0.00000 0.00000 0.00019 80 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 82 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 83 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 85 7 H 1S 0.00000 0.00048 0.00024 0.00000 0.00000 86 2S 0.00000 0.00021 0.00015 0.00000 0.00000 87 3PX 0.00001 0.00000 0.00000 0.00000 0.00000 88 3PY 0.00000 0.00006 0.00001 0.00000 0.00000 89 3PZ 0.00000 0.00003 0.00001 0.00000 0.00000 90 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00001 91 2S 0.00000 -0.00001 0.00000 0.00000 0.00021 92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 93 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 H 1S 0.00000 0.00613 -0.00016 0.00000 0.00001 96 2S 0.00000 0.00057 -0.00004 0.00000 0.00020 97 3PX -0.00019 0.00000 0.00000 -0.00009 0.00000 98 3PY 0.00000 -0.00008 -0.00007 0.00000 0.00000 99 3PZ 0.00000 0.00010 0.00000 0.00000 0.00000 100 10 H 1S 0.00000 0.00075 0.00005 0.00000 -0.00441 101 2S 0.00000 0.00051 -0.00005 0.00000 -0.00113 102 3PX 0.00000 0.00000 0.00000 0.00001 0.00000 103 3PY 0.00000 0.00005 0.00003 0.00000 -0.00034 104 3PZ 0.00000 0.00001 0.00001 0.00000 -0.00084 16 17 18 19 20 16 2S 0.29499 17 3S 0.17967 0.19589 18 4PX 0.00000 0.00000 0.29023 19 4PY 0.00000 0.00000 0.00000 0.41466 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.40223 21 5PX 0.00000 0.00000 0.11032 0.00000 0.00000 22 5PY 0.00000 0.00000 0.00000 0.08198 0.00000 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.07854 24 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 3 C 1S 0.00000 0.00010 0.00000 0.00000 0.00000 30 2S -0.00007 -0.00109 0.00000 -0.00032 -0.00004 31 3S -0.00011 0.00100 0.00000 -0.00321 -0.00103 32 4PX 0.00000 0.00000 0.00001 0.00000 0.00000 33 4PY -0.00021 -0.00319 0.00000 -0.00058 -0.00006 34 4PZ -0.00019 -0.00043 0.00000 -0.00044 -0.00009 35 5PX 0.00000 0.00000 -0.00109 0.00000 0.00000 36 5PY -0.00305 -0.00574 0.00000 -0.00381 -0.00127 37 5PZ -0.00010 -0.00029 0.00000 -0.00189 -0.00027 38 6D 0 0.00001 0.00004 0.00000 0.00000 -0.00002 39 6D+1 0.00000 0.00000 0.00011 0.00000 0.00000 40 6D-1 0.00013 0.00036 0.00000 0.00045 0.00001 41 6D+2 0.00005 0.00005 0.00000 0.00021 0.00000 42 6D-2 0.00000 0.00000 0.00002 0.00000 0.00000 43 4 C 1S -0.00055 -0.00032 0.00000 -0.00057 -0.00215 44 2S 0.01167 0.00257 0.00000 0.00834 0.03264 45 3S 0.00166 -0.01570 0.00000 0.00525 0.02225 46 4PX 0.00000 0.00000 0.01894 0.00000 0.00000 47 4PY 0.00847 0.00961 0.00000 -0.00096 0.02208 48 4PZ 0.03125 0.02443 0.00000 0.02406 0.05665 49 5PX 0.00000 0.00000 0.02697 0.00000 0.00000 50 5PY 0.00377 0.00705 0.00000 -0.00646 0.01067 51 5PZ 0.00914 0.00295 0.00000 0.00442 0.00385 52 6D 0 0.00274 0.00136 0.00000 0.00530 0.00039 53 6D+1 0.00000 0.00000 0.00329 0.00000 0.00000 54 6D-1 0.00336 0.00108 0.00000 0.00016 0.00543 55 6D+2 -0.00006 -0.00011 0.00000 0.00064 0.00019 56 6D-2 0.00000 0.00000 0.00131 0.00000 0.00000 57 5 N 1S 0.00000 0.00001 0.00000 0.00000 0.00000 58 2S 0.00000 0.00003 0.00000 0.00000 -0.00001 59 3S -0.00009 0.00008 0.00000 0.00004 -0.00031 60 4PX 0.00000 0.00000 -0.00001 0.00000 0.00000 61 4PY 0.00000 -0.00015 0.00000 0.00000 -0.00001 62 4PZ 0.00000 -0.00104 0.00000 -0.00001 -0.00001 63 5PX 0.00000 0.00000 -0.00094 0.00000 0.00000 64 5PY -0.00021 -0.00130 0.00000 0.00007 -0.00034 65 5PZ -0.00008 -0.00425 0.00000 -0.00035 -0.00005 66 6D 0 0.00000 -0.00006 0.00000 0.00000 0.00000 67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 68 6D-1 0.00000 -0.00008 0.00000 0.00000 -0.00001 69 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 71 6 N 1S 0.00000 -0.00009 0.00000 0.00000 0.00000 72 2S -0.00001 0.00105 0.00000 0.00000 -0.00005 73 3S 0.00049 0.00630 0.00000 -0.00001 -0.00083 74 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 76 4PZ -0.00017 -0.00335 0.00000 0.00000 -0.00064 77 5PX 0.00000 0.00000 -0.00047 0.00000 0.00000 78 5PY 0.00000 0.00002 0.00000 0.00022 0.00001 79 5PZ -0.00401 -0.01404 0.00000 0.00004 -0.01048 80 6D 0 0.00001 -0.00003 0.00000 0.00000 0.00006 81 6D+1 0.00000 0.00000 0.00002 0.00000 0.00000 82 6D-1 0.00000 0.00000 0.00000 -0.00001 0.00000 83 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 85 7 H 1S 0.00000 0.00020 0.00000 0.00000 0.00000 86 2S 0.00010 0.00070 0.00000 0.00046 -0.00003 87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 88 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 8 H 1S -0.00061 -0.00867 0.00000 -0.00108 -0.00082 91 2S -0.00270 -0.01000 0.00000 -0.00365 -0.00135 92 3PX 0.00000 0.00000 0.00003 0.00000 0.00000 93 3PY -0.00001 -0.00035 0.00000 0.00005 -0.00001 94 3PZ 0.00004 0.00012 0.00000 0.00003 0.00008 95 9 H 1S -0.00053 -0.00570 0.00000 -0.00136 -0.00028 96 2S -0.00246 -0.00734 0.00000 -0.00346 -0.00157 97 3PX 0.00000 0.00000 0.00003 0.00000 0.00000 98 3PY 0.00005 0.00000 0.00000 0.00023 0.00000 99 3PZ -0.00001 -0.00015 0.00000 -0.00004 0.00001 100 10 H 1S 0.05284 0.06636 0.00000 0.03831 0.09653 101 2S 0.01187 0.02185 0.00000 0.00688 0.01852 102 3PX 0.00000 0.00000 0.00238 0.00000 0.00000 103 3PY 0.00236 0.00112 0.00000 0.00005 0.00419 104 3PZ 0.00580 0.00297 0.00000 0.00432 0.00300 21 22 23 24 25 21 5PX 0.15051 22 5PY 0.00000 0.07999 23 5PZ 0.00000 0.00000 0.06424 24 6D 0 0.00000 0.00000 0.00000 0.00231 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00113 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 3 C 1S 0.00000 0.00044 0.00005 0.00000 0.00000 30 2S 0.00000 -0.00556 -0.00038 0.00000 0.00000 31 3S 0.00000 -0.01109 -0.00133 -0.00001 0.00000 32 4PX -0.00043 0.00000 0.00000 0.00000 -0.00003 33 4PY 0.00000 -0.00614 -0.00041 0.00000 0.00000 34 4PZ 0.00000 0.00124 -0.00048 0.00000 0.00000 35 5PX -0.00534 0.00000 0.00000 0.00000 -0.00026 36 5PY 0.00000 -0.00634 -0.00292 0.00002 0.00000 37 5PZ 0.00000 -0.00257 0.00017 0.00001 0.00000 38 6D 0 0.00000 -0.00014 0.00013 -0.00001 0.00000 39 6D+1 0.00065 0.00000 0.00000 0.00000 0.00000 40 6D-1 0.00000 0.00066 -0.00003 0.00001 0.00000 41 6D+2 0.00000 0.00015 0.00008 0.00000 0.00000 42 6D-2 0.00003 0.00000 0.00000 0.00000 0.00000 43 4 C 1S 0.00000 0.00033 -0.00149 -0.00038 0.00000 44 2S 0.00000 -0.00099 0.01440 0.00256 0.00000 45 3S 0.00000 -0.00065 0.00840 0.00057 0.00000 46 4PX 0.02878 0.00000 0.00000 0.00000 0.00403 47 4PY 0.00000 -0.00064 0.00789 0.00457 0.00000 48 4PZ 0.00000 0.01374 0.00934 0.00067 0.00000 49 5PX 0.04756 0.00000 0.00000 0.00000 0.00256 50 5PY 0.00000 -0.00868 0.00673 0.00095 0.00000 51 5PZ 0.00000 0.00034 -0.00153 -0.00022 0.00000 52 6D 0 0.00000 0.00134 -0.00030 -0.00032 0.00000 53 6D+1 0.00235 0.00000 0.00000 0.00000 -0.00002 54 6D-1 0.00000 -0.00041 0.00034 -0.00018 0.00000 55 6D+2 0.00000 0.00052 -0.00002 -0.00008 0.00000 56 6D-2 0.00076 0.00000 0.00000 0.00000 0.00026 57 5 N 1S 0.00000 -0.00002 0.00005 0.00000 0.00000 58 2S 0.00000 0.00063 -0.00077 0.00000 0.00000 59 3S 0.00000 0.00301 -0.00415 -0.00003 0.00000 60 4PX -0.00122 0.00000 0.00000 0.00000 0.00000 61 4PY 0.00000 0.00013 0.00036 0.00000 0.00000 62 4PZ 0.00000 -0.00216 0.00124 0.00000 0.00000 63 5PX -0.00768 0.00000 0.00000 0.00000 -0.00008 64 5PY 0.00000 0.00008 0.00096 -0.00009 0.00000 65 5PZ 0.00000 -0.00821 0.00629 -0.00007 0.00000 66 6D 0 0.00000 -0.00017 0.00001 0.00000 0.00000 67 6D+1 -0.00008 0.00000 0.00000 0.00000 0.00000 68 6D-1 0.00000 0.00005 -0.00012 0.00000 0.00000 69 6D+2 0.00000 0.00000 0.00002 0.00000 0.00000 70 6D-2 -0.00004 0.00000 0.00000 0.00000 0.00000 71 6 N 1S 0.00000 0.00000 -0.00023 0.00000 0.00000 72 2S 0.00000 -0.00003 0.00245 0.00006 0.00000 73 3S 0.00000 -0.00013 0.00800 0.00027 0.00000 74 4PX -0.00054 0.00000 0.00000 0.00000 0.00004 75 4PY 0.00000 0.00096 -0.00001 0.00000 0.00000 76 4PZ 0.00000 0.00013 -0.00891 0.00023 0.00000 77 5PX -0.00396 0.00000 0.00000 0.00000 0.00045 78 5PY 0.00000 0.00408 0.00001 0.00000 0.00000 79 5PZ 0.00000 0.00041 -0.02606 0.00066 0.00000 80 6D 0 0.00000 0.00000 -0.00013 0.00006 0.00000 81 6D+1 0.00017 0.00000 0.00000 0.00000 0.00002 82 6D-1 0.00000 -0.00011 0.00000 0.00000 0.00000 83 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 85 7 H 1S 0.00000 0.00083 0.00007 0.00000 0.00000 86 2S 0.00000 0.00289 0.00001 0.00001 0.00000 87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 88 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 89 3PZ 0.00000 0.00002 0.00000 0.00000 0.00000 90 8 H 1S 0.00000 -0.00576 -0.00570 -0.00004 0.00000 91 2S 0.00000 -0.00525 -0.00288 -0.00003 0.00000 92 3PX 0.00028 0.00000 0.00000 0.00000 0.00001 93 3PY 0.00000 -0.00001 -0.00023 0.00000 0.00000 94 3PZ 0.00000 0.00028 0.00011 0.00000 0.00000 95 9 H 1S 0.00000 -0.00691 0.00015 0.00000 0.00000 96 2S 0.00000 -0.00840 -0.00231 -0.00002 0.00000 97 3PX 0.00033 0.00000 0.00000 0.00000 0.00000 98 3PY 0.00000 0.00042 0.00002 0.00001 0.00000 99 3PZ 0.00000 -0.00016 -0.00004 0.00000 0.00000 100 10 H 1S 0.00000 0.01566 0.04361 0.00204 0.00000 101 2S 0.00000 0.00337 0.01735 0.00016 0.00000 102 3PX 0.00221 0.00000 0.00000 0.00000 -0.00019 103 3PY 0.00000 0.00013 0.00059 -0.00010 0.00000 104 3PZ 0.00000 0.00068 -0.00024 -0.00010 0.00000 26 27 28 29 30 26 6D-1 0.00384 27 6D+2 0.00000 0.00122 28 6D-2 0.00000 0.00000 0.00159 29 3 C 1S 0.00000 0.00000 0.00000 2.06165 30 2S 0.00021 0.00000 0.00000 -0.02350 0.31081 31 3S 0.00052 -0.00010 0.00000 -0.01957 0.16438 32 4PX 0.00000 0.00000 0.00015 0.00000 0.00000 33 4PY 0.00028 0.00006 0.00000 0.00000 0.00000 34 4PZ 0.00030 0.00003 0.00000 0.00000 0.00000 35 5PX 0.00000 0.00000 0.00077 0.00000 0.00000 36 5PY 0.00056 -0.00004 0.00000 0.00000 0.00000 37 5PZ 0.00008 0.00002 0.00000 0.00000 0.00000 38 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 39 6D+1 0.00000 0.00000 0.00002 0.00000 0.00000 40 6D-1 0.00008 0.00004 0.00000 0.00000 0.00000 41 6D+2 0.00001 0.00001 0.00000 0.00000 0.00000 42 6D-2 0.00000 0.00000 0.00003 0.00000 0.00000 43 4 C 1S -0.00051 -0.00001 0.00000 0.00000 0.00000 44 2S 0.00364 -0.00002 0.00000 0.00000 -0.00002 45 3S 0.00131 -0.00001 0.00000 0.00002 -0.00055 46 4PX 0.00000 0.00000 0.00078 0.00000 0.00000 47 4PY 0.00010 0.00055 0.00000 0.00000 -0.00007 48 4PZ 0.00564 0.00017 0.00000 0.00000 0.00000 49 5PX 0.00000 0.00000 0.00070 0.00000 0.00000 50 5PY -0.00015 0.00035 0.00000 0.00006 -0.00090 51 5PZ 0.00021 0.00001 0.00000 0.00000 0.00000 52 6D 0 -0.00012 -0.00015 0.00000 0.00000 -0.00002 53 6D+1 0.00000 0.00000 -0.00034 0.00000 0.00000 54 6D-1 -0.00013 -0.00015 0.00000 0.00000 0.00000 55 6D+2 -0.00007 0.00003 0.00000 0.00000 -0.00002 56 6D-2 0.00000 0.00000 -0.00001 0.00000 0.00000 57 5 N 1S 0.00000 0.00000 0.00000 0.00000 -0.00034 58 2S 0.00000 0.00000 0.00000 -0.00020 0.00522 59 3S -0.00006 0.00001 0.00000 -0.00058 -0.00153 60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 61 4PY 0.00000 0.00000 0.00000 -0.00029 0.00610 62 4PZ -0.00001 0.00000 0.00000 -0.00126 0.03003 63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 5PY -0.00004 0.00000 0.00000 -0.00091 0.00574 65 5PZ -0.00037 0.00000 0.00000 -0.00515 0.04739 66 6D 0 0.00000 0.00000 0.00000 -0.00026 0.00246 67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 68 6D-1 0.00000 0.00000 0.00000 -0.00020 0.00172 69 6D+2 0.00000 0.00000 0.00000 0.00000 -0.00004 70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 71 6 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00000 0.00000 0.00000 0.00000 0.00001 73 3S 0.00000 0.00000 0.00000 -0.00001 0.00071 74 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4PY -0.00002 0.00000 0.00000 0.00000 -0.00023 76 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00011 77 5PX 0.00000 0.00000 -0.00001 0.00000 0.00000 78 5PY -0.00011 0.00000 0.00000 0.00010 -0.00249 79 5PZ 0.00002 0.00000 0.00000 0.00017 -0.00332 80 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 82 6D-1 0.00000 0.00000 0.00000 0.00000 0.00005 83 6D+2 0.00000 0.00000 0.00000 0.00000 -0.00002 84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 85 7 H 1S 0.00000 0.00000 0.00000 -0.00445 0.05601 86 2S -0.00001 0.00000 0.00000 -0.00098 0.01215 87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 88 3PY 0.00000 0.00000 0.00000 -0.00113 0.00809 89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00004 90 8 H 1S 0.00048 0.00024 0.00000 0.00000 0.00000 91 2S 0.00021 0.00015 0.00000 0.00000 -0.00001 92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 93 3PY 0.00006 0.00001 0.00000 0.00000 0.00000 94 3PZ 0.00003 0.00001 0.00000 0.00000 0.00000 95 9 H 1S 0.00075 0.00005 0.00000 0.00001 -0.00056 96 2S 0.00051 -0.00005 0.00000 0.00014 -0.00213 97 3PX 0.00000 0.00000 0.00001 0.00000 0.00000 98 3PY 0.00005 0.00003 0.00000 0.00000 0.00000 99 3PZ 0.00001 0.00001 0.00000 0.00000 0.00004 100 10 H 1S 0.00613 -0.00016 0.00000 0.00000 0.00000 101 2S 0.00057 -0.00004 0.00000 0.00000 0.00008 102 3PX 0.00000 0.00000 -0.00009 0.00000 0.00000 103 3PY -0.00008 -0.00007 0.00000 0.00000 0.00000 104 3PZ 0.00010 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 3S 0.15872 32 4PX 0.00000 0.29620 33 4PY 0.00000 0.00000 0.40223 34 4PZ 0.00000 0.00000 0.00000 0.40787 35 5PX 0.00000 0.11246 0.00000 0.00000 0.15455 36 5PY 0.00000 0.00000 0.07439 0.00000 0.00000 37 5PZ 0.00000 0.00000 0.00000 0.03109 0.00000 38 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 40 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 41 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 43 4 C 1S 0.00002 0.00000 0.00000 0.00000 0.00000 44 2S -0.00055 0.00000 -0.00007 0.00000 0.00000 45 3S -0.00118 0.00000 -0.00101 0.00000 0.00000 46 4PX 0.00000 -0.00008 0.00000 0.00000 -0.00294 47 4PY -0.00101 0.00000 -0.00020 0.00000 0.00000 48 4PZ 0.00000 0.00000 0.00000 -0.00002 0.00000 49 5PX 0.00000 -0.00294 0.00000 0.00000 -0.01470 50 5PY 0.00033 0.00000 -0.00021 0.00000 0.00000 51 5PZ 0.00000 0.00000 0.00000 0.00025 0.00000 52 6D 0 -0.00021 0.00000 -0.00003 0.00000 0.00000 53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 54 6D-1 0.00000 0.00000 0.00000 -0.00001 0.00000 55 6D+2 -0.00018 0.00000 -0.00002 0.00000 0.00000 56 6D-2 0.00000 -0.00001 0.00000 0.00000 -0.00019 57 5 N 1S 0.00125 0.00000 -0.00055 -0.00148 0.00000 58 2S -0.01076 0.00000 0.00770 0.02062 0.00000 59 3S -0.03266 0.00000 0.00734 0.01597 0.00000 60 4PX 0.00000 0.01835 0.00000 0.00000 0.02778 61 4PY 0.00585 0.00000 0.00028 0.01914 0.00000 62 4PZ 0.01528 0.00000 0.02655 0.05226 0.00000 63 5PX 0.00000 0.03887 0.00000 0.00000 0.06353 64 5PY 0.00692 0.00000 -0.00195 0.00806 0.00000 65 5PZ 0.02843 0.00000 0.01737 0.02381 0.00000 66 6D 0 0.00059 0.00000 0.00434 0.00133 0.00000 67 6D+1 0.00000 0.00348 0.00000 0.00000 0.00191 68 6D-1 0.00058 0.00000 -0.00002 0.00274 0.00000 69 6D+2 -0.00006 0.00000 0.00035 0.00003 0.00000 70 6D-2 0.00000 0.00033 0.00000 0.00000 0.00023 71 6 N 1S 0.00001 0.00000 0.00000 0.00000 0.00000 72 2S -0.00008 0.00000 -0.00011 -0.00001 0.00000 73 3S 0.00370 0.00000 -0.00144 0.00030 0.00000 74 4PX 0.00000 -0.00005 0.00000 0.00000 -0.00147 75 4PY -0.00379 0.00000 -0.00056 -0.00039 0.00000 76 4PZ -0.00152 0.00000 -0.00022 -0.00011 0.00000 77 5PX 0.00000 -0.00143 0.00000 0.00000 -0.00713 78 5PY -0.00903 0.00000 -0.00529 -0.00302 0.00000 79 5PZ -0.00863 0.00000 -0.00353 -0.00112 0.00000 80 6D 0 0.00000 0.00000 0.00000 0.00001 0.00000 81 6D+1 0.00000 -0.00001 0.00000 0.00000 -0.00015 82 6D-1 0.00002 0.00000 0.00010 0.00007 0.00000 83 6D+2 -0.00018 0.00000 0.00001 -0.00003 0.00000 84 6D-2 0.00000 0.00005 0.00000 0.00000 0.00041 85 7 H 1S 0.06231 0.00000 0.13455 0.00108 0.00000 86 2S 0.01846 0.00000 0.02361 0.00018 0.00000 87 3PX 0.00000 0.00229 0.00000 0.00000 0.00212 88 3PY 0.00365 0.00000 0.00954 0.00011 0.00000 89 3PZ 0.00003 0.00000 0.00020 0.00224 0.00000 90 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 91 2S -0.00008 0.00000 -0.00001 0.00000 0.00000 92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 93 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 H 1S -0.00550 0.00000 0.00000 -0.00157 0.00000 96 2S -0.00639 0.00000 0.00003 -0.00559 0.00000 97 3PX 0.00000 0.00003 0.00000 0.00000 0.00026 98 3PY 0.00001 0.00000 -0.00002 0.00000 0.00000 99 3PZ -0.00010 0.00000 0.00000 0.00018 0.00000 100 10 H 1S 0.00025 0.00000 0.00000 0.00000 0.00000 101 2S 0.00078 0.00000 0.00014 0.00037 0.00000 102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 3PY 0.00001 0.00000 0.00000 0.00000 0.00000 104 3PZ 0.00001 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 5PY 0.06154 37 5PZ 0.00000 0.02495 38 6D 0 0.00000 0.00000 0.00469 39 6D+1 0.00000 0.00000 0.00000 0.00218 40 6D-1 0.00000 0.00000 0.00000 0.00000 0.00446 41 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 43 4 C 1S 0.00006 0.00000 0.00000 0.00000 0.00000 44 2S -0.00090 0.00000 -0.00002 0.00000 0.00000 45 3S 0.00033 0.00000 -0.00021 0.00000 0.00000 46 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 4PY -0.00021 0.00000 -0.00003 0.00000 0.00000 48 4PZ 0.00000 0.00025 0.00000 0.00000 -0.00001 49 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 5PY 0.00374 0.00000 -0.00024 0.00000 0.00000 51 5PZ 0.00000 0.00040 0.00000 0.00000 -0.00005 52 6D 0 -0.00024 0.00000 0.00002 0.00000 0.00000 53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 54 6D-1 0.00000 -0.00005 0.00000 0.00000 0.00001 55 6D+2 -0.00023 0.00000 0.00002 0.00000 0.00000 56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 57 5 N 1S -0.00003 -0.00127 -0.00059 0.00000 -0.00064 58 2S 0.00404 0.01616 0.00471 0.00000 0.00458 59 3S 0.00690 0.02705 0.00338 0.00000 0.00204 60 4PX 0.00000 0.00000 0.00000 0.00448 0.00000 61 4PY -0.00782 0.00742 0.00730 0.00000 0.00001 62 4PZ 0.00225 -0.00125 -0.00068 0.00000 0.00852 63 5PX 0.00000 0.00000 0.00000 0.00464 0.00000 64 5PY -0.01341 0.00829 0.00299 0.00000 0.00016 65 5PZ -0.00243 0.00217 0.00140 0.00000 0.00167 66 6D 0 0.00064 0.00001 -0.00020 0.00000 0.00036 67 6D+1 0.00000 0.00000 0.00000 0.00030 0.00000 68 6D-1 -0.00011 0.00004 0.00022 0.00000 0.00000 69 6D+2 0.00040 -0.00007 -0.00030 0.00000 -0.00007 70 6D-2 0.00000 0.00000 0.00000 -0.00025 0.00000 71 6 N 1S 0.00029 0.00006 0.00000 0.00000 0.00000 72 2S -0.00410 -0.00092 0.00002 0.00000 0.00002 73 3S -0.00864 -0.00267 0.00010 0.00000 0.00000 74 4PX 0.00000 0.00000 0.00000 0.00005 0.00000 75 4PY -0.00610 -0.00270 0.00003 0.00000 0.00016 76 4PZ -0.00073 0.00005 0.00000 0.00000 0.00002 77 5PX 0.00000 0.00000 0.00000 0.00046 0.00000 78 5PY -0.01021 -0.00509 -0.00012 0.00000 0.00022 79 5PZ -0.00412 -0.00001 0.00011 0.00000 -0.00003 80 6D 0 0.00002 -0.00007 -0.00001 0.00000 0.00001 81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 82 6D-1 -0.00011 -0.00003 0.00002 0.00000 0.00005 83 6D+2 -0.00012 -0.00009 0.00000 0.00000 0.00003 84 6D-2 0.00000 0.00000 0.00000 0.00002 0.00000 85 7 H 1S 0.06936 -0.00117 0.00404 0.00000 0.00023 86 2S 0.02248 -0.00023 0.00033 0.00000 0.00002 87 3PX 0.00000 0.00000 0.00000 0.00001 0.00000 88 3PY 0.00009 -0.00006 0.00005 0.00000 0.00001 89 3PZ 0.00001 0.00029 0.00000 0.00000 -0.00050 90 8 H 1S -0.00010 0.00000 0.00000 0.00000 0.00000 91 2S -0.00057 -0.00001 0.00002 0.00000 0.00000 92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 93 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 H 1S -0.00012 -0.00389 0.00086 0.00000 -0.00003 96 2S -0.00005 -0.00322 0.00036 0.00000 -0.00003 97 3PX 0.00000 0.00000 0.00000 0.00001 0.00000 98 3PY -0.00019 0.00001 0.00000 0.00000 0.00000 99 3PZ 0.00000 0.00012 0.00012 0.00000 0.00000 100 10 H 1S 0.00041 0.00038 0.00000 0.00000 0.00000 101 2S 0.00123 0.00091 0.00000 0.00000 0.00001 102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 104 3PZ 0.00001 0.00001 0.00000 0.00000 0.00000 41 42 43 44 45 41 6D+2 0.00110 42 6D-2 0.00000 0.00128 43 4 C 1S 0.00000 0.00000 2.06165 44 2S -0.00002 0.00000 -0.02350 0.31081 45 3S -0.00018 0.00000 -0.01957 0.16438 0.15872 46 4PX 0.00000 -0.00001 0.00000 0.00000 0.00000 47 4PY -0.00002 0.00000 0.00000 0.00000 0.00000 48 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 5PX 0.00000 -0.00019 0.00000 0.00000 0.00000 50 5PY -0.00023 0.00000 0.00000 0.00000 0.00000 51 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 6D 0 0.00002 0.00000 0.00000 0.00000 0.00000 53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 54 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 55 6D+2 0.00002 0.00000 0.00000 0.00000 0.00000 56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 57 5 N 1S 0.00004 0.00000 0.00000 0.00000 0.00001 58 2S -0.00039 0.00000 0.00000 0.00001 -0.00008 59 3S -0.00038 0.00000 -0.00001 0.00071 0.00370 60 4PX 0.00000 0.00189 0.00000 0.00000 0.00000 61 4PY 0.00061 0.00000 0.00000 -0.00023 -0.00379 62 4PZ 0.00141 0.00000 0.00000 -0.00011 -0.00152 63 5PX 0.00000 0.00175 0.00000 0.00000 0.00000 64 5PY 0.00074 0.00000 0.00010 -0.00249 -0.00903 65 5PZ 0.00071 0.00000 0.00017 -0.00332 -0.00863 66 6D 0 0.00004 0.00000 0.00000 0.00000 0.00000 67 6D+1 0.00000 0.00031 0.00000 0.00000 0.00000 68 6D-1 0.00003 0.00000 0.00000 0.00005 0.00002 69 6D+2 0.00002 0.00000 0.00000 -0.00002 -0.00018 70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 71 6 N 1S 0.00000 0.00000 0.00000 -0.00034 0.00125 72 2S 0.00001 0.00000 -0.00020 0.00522 -0.01076 73 3S 0.00007 0.00000 -0.00058 -0.00153 -0.03266 74 4PX 0.00000 0.00002 0.00000 0.00000 0.00000 75 4PY 0.00018 0.00000 -0.00029 0.00610 0.00585 76 4PZ 0.00004 0.00000 -0.00126 0.03003 0.01528 77 5PX 0.00000 0.00009 0.00000 0.00000 0.00000 78 5PY 0.00041 0.00000 -0.00091 0.00574 0.00692 79 5PZ 0.00018 0.00000 -0.00515 0.04739 0.02843 80 6D 0 0.00000 0.00000 -0.00026 0.00246 0.00059 81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 82 6D-1 0.00003 0.00000 -0.00020 0.00172 0.00058 83 6D+2 0.00001 0.00000 0.00000 -0.00004 -0.00006 84 6D-2 0.00000 0.00001 0.00000 0.00000 0.00000 85 7 H 1S 0.00422 0.00000 0.00000 0.00000 0.00000 86 2S 0.00027 0.00000 0.00000 -0.00001 -0.00008 87 3PX 0.00000 -0.00028 0.00000 0.00000 0.00000 88 3PY 0.00011 0.00000 0.00000 0.00000 0.00000 89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 8 H 1S 0.00000 0.00000 -0.00445 0.05601 0.06231 91 2S 0.00001 0.00000 -0.00098 0.01215 0.01846 92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 93 3PY 0.00000 0.00000 -0.00113 0.00809 0.00365 94 3PZ 0.00000 0.00000 0.00000 0.00004 0.00003 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00025 96 2S 0.00000 0.00000 0.00000 0.00008 0.00078 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00000 0.00000 0.00001 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 100 10 H 1S 0.00000 0.00000 0.00001 -0.00056 -0.00550 101 2S -0.00001 0.00000 0.00014 -0.00213 -0.00639 102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 3PY 0.00000 0.00000 0.00000 0.00000 0.00001 104 3PZ 0.00000 0.00000 0.00000 0.00004 -0.00010 46 47 48 49 50 46 4PX 0.29620 47 4PY 0.00000 0.40223 48 4PZ 0.00000 0.00000 0.40787 49 5PX 0.11246 0.00000 0.00000 0.15455 50 5PY 0.00000 0.07439 0.00000 0.00000 0.06154 51 5PZ 0.00000 0.00000 0.03109 0.00000 0.00000 52 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 54 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 55 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 57 5 N 1S 0.00000 0.00000 0.00000 0.00000 0.00029 58 2S 0.00000 -0.00011 -0.00001 0.00000 -0.00410 59 3S 0.00000 -0.00144 0.00030 0.00000 -0.00864 60 4PX -0.00005 0.00000 0.00000 -0.00147 0.00000 61 4PY 0.00000 -0.00056 -0.00039 0.00000 -0.00610 62 4PZ 0.00000 -0.00022 -0.00011 0.00000 -0.00073 63 5PX -0.00143 0.00000 0.00000 -0.00713 0.00000 64 5PY 0.00000 -0.00529 -0.00302 0.00000 -0.01021 65 5PZ 0.00000 -0.00353 -0.00112 0.00000 -0.00412 66 6D 0 0.00000 0.00000 0.00001 0.00000 0.00002 67 6D+1 -0.00001 0.00000 0.00000 -0.00015 0.00000 68 6D-1 0.00000 0.00010 0.00007 0.00000 -0.00011 69 6D+2 0.00000 0.00001 -0.00003 0.00000 -0.00012 70 6D-2 0.00005 0.00000 0.00000 0.00041 0.00000 71 6 N 1S 0.00000 -0.00055 -0.00148 0.00000 -0.00003 72 2S 0.00000 0.00770 0.02062 0.00000 0.00404 73 3S 0.00000 0.00734 0.01597 0.00000 0.00690 74 4PX 0.01835 0.00000 0.00000 0.02778 0.00000 75 4PY 0.00000 0.00028 0.01914 0.00000 -0.00782 76 4PZ 0.00000 0.02655 0.05226 0.00000 0.00225 77 5PX 0.03887 0.00000 0.00000 0.06353 0.00000 78 5PY 0.00000 -0.00195 0.00806 0.00000 -0.01341 79 5PZ 0.00000 0.01737 0.02381 0.00000 -0.00243 80 6D 0 0.00000 0.00434 0.00133 0.00000 0.00064 81 6D+1 0.00348 0.00000 0.00000 0.00191 0.00000 82 6D-1 0.00000 -0.00002 0.00274 0.00000 -0.00011 83 6D+2 0.00000 0.00035 0.00003 0.00000 0.00040 84 6D-2 0.00033 0.00000 0.00000 0.00023 0.00000 85 7 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00010 86 2S 0.00000 -0.00001 0.00000 0.00000 -0.00057 87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 88 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 8 H 1S 0.00000 0.13455 0.00108 0.00000 0.06936 91 2S 0.00000 0.02361 0.00018 0.00000 0.02248 92 3PX 0.00229 0.00000 0.00000 0.00212 0.00000 93 3PY 0.00000 0.00954 0.00011 0.00000 0.00009 94 3PZ 0.00000 0.00020 0.00224 0.00000 0.00001 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00041 96 2S 0.00000 0.00014 0.00037 0.00000 0.00123 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 100 10 H 1S 0.00000 0.00000 -0.00157 0.00000 -0.00012 101 2S 0.00000 0.00003 -0.00559 0.00000 -0.00005 102 3PX 0.00003 0.00000 0.00000 0.00026 0.00000 103 3PY 0.00000 -0.00002 0.00000 0.00000 -0.00019 104 3PZ 0.00000 0.00000 0.00018 0.00000 0.00000 51 52 53 54 55 51 5PZ 0.02495 52 6D 0 0.00000 0.00469 53 6D+1 0.00000 0.00000 0.00218 54 6D-1 0.00000 0.00000 0.00000 0.00446 55 6D+2 0.00000 0.00000 0.00000 0.00000 0.00110 56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 57 5 N 1S 0.00006 0.00000 0.00000 0.00000 0.00000 58 2S -0.00092 0.00002 0.00000 0.00002 0.00001 59 3S -0.00267 0.00010 0.00000 0.00000 0.00007 60 4PX 0.00000 0.00000 0.00005 0.00000 0.00000 61 4PY -0.00270 0.00003 0.00000 0.00016 0.00018 62 4PZ 0.00005 0.00000 0.00000 0.00002 0.00004 63 5PX 0.00000 0.00000 0.00046 0.00000 0.00000 64 5PY -0.00509 -0.00012 0.00000 0.00022 0.00041 65 5PZ -0.00001 0.00011 0.00000 -0.00003 0.00018 66 6D 0 -0.00007 -0.00001 0.00000 0.00001 0.00000 67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 68 6D-1 -0.00003 0.00002 0.00000 0.00005 0.00003 69 6D+2 -0.00009 0.00000 0.00000 0.00003 0.00001 70 6D-2 0.00000 0.00000 0.00002 0.00000 0.00000 71 6 N 1S -0.00127 -0.00059 0.00000 -0.00064 0.00004 72 2S 0.01616 0.00471 0.00000 0.00458 -0.00039 73 3S 0.02705 0.00338 0.00000 0.00204 -0.00038 74 4PX 0.00000 0.00000 0.00448 0.00000 0.00000 75 4PY 0.00742 0.00730 0.00000 0.00001 0.00061 76 4PZ -0.00125 -0.00068 0.00000 0.00852 0.00141 77 5PX 0.00000 0.00000 0.00464 0.00000 0.00000 78 5PY 0.00829 0.00299 0.00000 0.00016 0.00074 79 5PZ 0.00217 0.00140 0.00000 0.00167 0.00071 80 6D 0 0.00001 -0.00020 0.00000 0.00036 0.00004 81 6D+1 0.00000 0.00000 0.00030 0.00000 0.00000 82 6D-1 0.00004 0.00022 0.00000 0.00000 0.00003 83 6D+2 -0.00007 -0.00030 0.00000 -0.00007 0.00002 84 6D-2 0.00000 0.00000 -0.00025 0.00000 0.00000 85 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 86 2S -0.00001 0.00002 0.00000 0.00000 0.00001 87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 88 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 8 H 1S -0.00117 0.00404 0.00000 0.00023 0.00422 91 2S -0.00023 0.00033 0.00000 0.00002 0.00027 92 3PX 0.00000 0.00000 0.00001 0.00000 0.00000 93 3PY -0.00006 0.00005 0.00000 0.00001 0.00011 94 3PZ 0.00029 0.00000 0.00000 -0.00050 0.00000 95 9 H 1S 0.00038 0.00000 0.00000 0.00000 0.00000 96 2S 0.00091 0.00000 0.00000 0.00001 -0.00001 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY 0.00001 0.00000 0.00000 0.00000 0.00000 99 3PZ 0.00001 0.00000 0.00000 0.00000 0.00000 100 10 H 1S -0.00389 0.00086 0.00000 -0.00003 0.00000 101 2S -0.00322 0.00036 0.00000 -0.00003 0.00000 102 3PX 0.00000 0.00000 0.00001 0.00000 0.00000 103 3PY 0.00001 0.00000 0.00000 0.00000 0.00000 104 3PZ 0.00012 0.00012 0.00000 0.00000 0.00000 56 57 58 59 60 56 6D-2 0.00128 57 5 N 1S 0.00000 2.07780 58 2S 0.00000 -0.03408 0.41425 59 3S 0.00000 -0.03942 0.34645 0.48339 60 4PX 0.00002 0.00000 0.00000 0.00000 0.35258 61 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 62 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 5PX 0.00009 0.00000 0.00000 0.00000 0.13499 64 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 68 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 69 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 70 6D-2 0.00001 0.00000 0.00000 0.00000 0.00000 71 6 N 1S 0.00000 0.00000 -0.00005 0.00088 0.00000 72 2S 0.00000 -0.00005 0.00049 -0.01277 0.00000 73 3S 0.00000 0.00088 -0.01277 -0.05313 0.00000 74 4PX 0.00189 0.00000 0.00000 0.00000 0.00922 75 4PY 0.00000 -0.00081 0.02004 0.02335 0.00000 76 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 5PX 0.00175 0.00000 0.00000 0.00000 0.02219 78 5PY 0.00000 -0.00171 0.01828 0.02035 0.00000 79 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 6D 0 0.00000 -0.00009 0.00106 0.00049 0.00000 81 6D+1 0.00031 0.00000 0.00000 0.00000 0.00000 82 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 83 6D+2 0.00000 -0.00028 0.00322 0.00171 0.00000 84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00326 85 7 H 1S 0.00000 0.00001 -0.00062 -0.00571 0.00000 86 2S 0.00000 0.00020 -0.00223 -0.00595 0.00000 87 3PX 0.00000 0.00000 0.00000 0.00000 0.00002 88 3PY 0.00000 0.00000 0.00001 -0.00007 0.00000 89 3PZ 0.00000 0.00000 0.00001 0.00001 0.00000 90 8 H 1S 0.00000 0.00000 0.00000 0.00009 0.00000 91 2S 0.00000 0.00000 -0.00004 -0.00008 0.00000 92 3PX -0.00028 0.00000 0.00000 0.00000 0.00000 93 3PY 0.00000 0.00000 0.00000 0.00001 0.00000 94 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00003 0.00000 96 2S 0.00000 0.00000 0.00000 -0.00010 0.00000 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 101 2S 0.00000 0.00000 0.00001 0.00012 0.00000 102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 4PY 0.43665 62 4PZ 0.00000 0.60234 63 5PX 0.00000 0.00000 0.19121 64 5PY 0.10884 0.00000 0.00000 0.10568 65 5PZ 0.00000 0.22160 0.00000 0.00000 0.31938 66 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 68 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 69 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 71 6 N 1S -0.00081 0.00000 0.00000 -0.00171 0.00000 72 2S 0.02004 0.00000 0.00000 0.01828 0.00000 73 3S 0.02335 0.00000 0.00000 0.02035 0.00000 74 4PX 0.00000 0.00000 0.02219 0.00000 0.00000 75 4PY 0.07692 0.00000 0.00000 0.03467 0.00000 76 4PZ 0.00000 -0.00088 0.00000 0.00000 -0.01099 77 5PX 0.00000 0.00000 0.04630 0.00000 0.00000 78 5PY 0.03467 0.00000 0.00000 0.01568 0.00000 79 5PZ 0.00000 -0.01099 0.00000 0.00000 -0.03757 80 6D 0 0.00187 0.00000 0.00000 0.00007 0.00000 81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 82 6D-1 0.00000 0.00363 0.00000 0.00000 0.00388 83 6D+2 0.00549 0.00000 0.00000 0.00020 0.00000 84 6D-2 0.00000 0.00000 0.00329 0.00000 0.00000 85 7 H 1S -0.00084 -0.00003 0.00000 -0.00396 0.00292 86 2S -0.00195 -0.00067 0.00000 -0.00393 -0.00003 87 3PX 0.00000 0.00000 0.00027 0.00000 0.00000 88 3PY 0.00003 0.00001 0.00000 0.00014 0.00018 89 3PZ -0.00001 0.00006 0.00000 -0.00013 0.00017 90 8 H 1S 0.00000 0.00000 0.00000 0.00046 0.00004 91 2S 0.00035 0.00008 0.00000 0.00205 0.00061 92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 93 3PY 0.00000 0.00000 0.00000 0.00002 0.00000 94 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00033 96 2S -0.00001 0.00048 0.00000 -0.00008 0.00345 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 10 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 101 2S 0.00001 -0.00004 0.00000 -0.00001 -0.00052 102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 6D 0 0.00312 67 6D+1 0.00000 0.00191 68 6D-1 0.00000 0.00000 0.00230 69 6D+2 0.00000 0.00000 0.00000 0.00217 70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00153 71 6 N 1S -0.00009 0.00000 0.00000 -0.00028 0.00000 72 2S 0.00106 0.00000 0.00000 0.00322 0.00000 73 3S 0.00049 0.00000 0.00000 0.00171 0.00000 74 4PX 0.00000 0.00000 0.00000 0.00000 0.00326 75 4PY 0.00187 0.00000 0.00000 0.00549 0.00000 76 4PZ 0.00000 0.00000 0.00363 0.00000 0.00000 77 5PX 0.00000 0.00000 0.00000 0.00000 0.00329 78 5PY 0.00007 0.00000 0.00000 0.00020 0.00000 79 5PZ 0.00000 0.00000 0.00388 0.00000 0.00000 80 6D 0 0.00004 0.00000 0.00000 0.00006 0.00000 81 6D+1 0.00000 0.00001 0.00000 0.00000 0.00000 82 6D-1 0.00000 0.00000 0.00021 0.00000 0.00000 83 6D+2 0.00006 0.00000 0.00000 0.00033 0.00000 84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00027 85 7 H 1S 0.00002 0.00000 0.00017 0.00021 0.00000 86 2S 0.00002 0.00000 0.00002 0.00011 0.00000 87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 88 3PY 0.00000 0.00000 0.00003 0.00001 0.00000 89 3PZ -0.00001 0.00000 0.00000 0.00000 0.00000 90 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 91 2S 0.00000 0.00000 0.00000 0.00001 0.00000 92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 93 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00002 0.00000 0.00000 0.00000 0.00000 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 101 2S 0.00000 0.00000 0.00001 0.00000 0.00000 102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 6 N 1S 2.07780 72 2S -0.03408 0.41425 73 3S -0.03942 0.34645 0.48339 74 4PX 0.00000 0.00000 0.00000 0.35258 75 4PY 0.00000 0.00000 0.00000 0.00000 0.43665 76 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 5PX 0.00000 0.00000 0.00000 0.13499 0.00000 78 5PY 0.00000 0.00000 0.00000 0.00000 0.10884 79 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 82 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 83 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 85 7 H 1S 0.00000 0.00000 0.00009 0.00000 0.00000 86 2S 0.00000 -0.00004 -0.00008 0.00000 0.00035 87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 88 3PY 0.00000 0.00000 0.00001 0.00000 0.00000 89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 8 H 1S 0.00001 -0.00062 -0.00571 0.00000 -0.00084 91 2S 0.00020 -0.00223 -0.00595 0.00000 -0.00195 92 3PX 0.00000 0.00000 0.00000 0.00002 0.00000 93 3PY 0.00000 0.00001 -0.00007 0.00000 0.00003 94 3PZ 0.00000 0.00001 0.00001 0.00000 -0.00001 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00001 0.00012 0.00000 0.00001 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 10 H 1S 0.00000 0.00000 0.00003 0.00000 0.00000 101 2S 0.00000 0.00000 -0.00010 0.00000 -0.00001 102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 4PZ 0.60234 77 5PX 0.00000 0.19121 78 5PY 0.00000 0.00000 0.10568 79 5PZ 0.22160 0.00000 0.00000 0.31938 80 6D 0 0.00000 0.00000 0.00000 0.00000 0.00312 81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 82 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 83 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 85 7 H 1S 0.00000 0.00000 0.00046 0.00004 0.00000 86 2S 0.00008 0.00000 0.00205 0.00061 0.00000 87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 88 3PY 0.00000 0.00000 0.00002 0.00000 0.00000 89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 8 H 1S -0.00003 0.00000 -0.00396 0.00292 0.00002 91 2S -0.00067 0.00000 -0.00393 -0.00003 0.00002 92 3PX 0.00000 0.00027 0.00000 0.00000 0.00000 93 3PY 0.00001 0.00000 0.00014 0.00018 0.00000 94 3PZ 0.00006 0.00000 -0.00013 0.00017 -0.00001 95 9 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 96 2S -0.00004 0.00000 -0.00001 -0.00052 0.00000 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 10 H 1S 0.00000 0.00000 0.00000 0.00033 0.00000 101 2S 0.00048 0.00000 -0.00008 0.00345 0.00002 102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 6D+1 0.00191 82 6D-1 0.00000 0.00230 83 6D+2 0.00000 0.00000 0.00217 84 6D-2 0.00000 0.00000 0.00000 0.00153 85 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.38618 86 2S 0.00000 0.00000 0.00001 0.00000 0.07910 87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 88 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 8 H 1S 0.00000 0.00017 0.00021 0.00000 0.00000 91 2S 0.00000 0.00002 0.00011 0.00000 0.00000 92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 93 3PY 0.00000 0.00003 0.00001 0.00000 0.00000 94 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00011 96 2S 0.00000 0.00001 0.00000 0.00000 -0.00128 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00000 0.00000 -0.00001 99 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 100 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 101 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 87 88 89 90 86 2S 0.03832 87 3PX 0.00000 0.00034 88 3PY 0.00000 0.00000 0.00274 89 3PZ 0.00000 0.00000 0.00000 0.00036 90 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.38618 91 2S 0.00003 0.00000 0.00000 0.00000 0.07910 92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 93 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 H 1S -0.00158 0.00000 0.00000 -0.00001 0.00000 96 2S -0.00250 0.00000 -0.00002 -0.00013 -0.00001 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY -0.00002 0.00000 0.00000 0.00000 0.00000 99 3PZ -0.00012 0.00000 0.00000 0.00000 0.00000 100 10 H 1S -0.00001 0.00000 0.00000 0.00000 -0.00011 101 2S -0.00007 0.00000 0.00000 0.00000 -0.00128 102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 3PY 0.00000 0.00000 0.00000 0.00000 -0.00001 104 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 91 92 93 94 95 91 2S 0.03832 92 3PX 0.00000 0.00034 93 3PY 0.00000 0.00000 0.00274 94 3PZ 0.00000 0.00000 0.00000 0.00036 95 9 H 1S -0.00001 0.00000 0.00000 0.00000 0.38213 96 2S -0.00007 0.00000 0.00000 0.00000 0.08532 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 10 H 1S -0.00158 0.00000 0.00000 -0.00001 -0.00012 101 2S -0.00250 0.00000 -0.00002 -0.00013 -0.00188 102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 3PY -0.00002 0.00000 0.00000 0.00000 -0.00001 104 3PZ -0.00012 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 2S 0.04696 97 3PX 0.00000 0.00038 98 3PY 0.00000 0.00000 0.00099 99 3PZ 0.00000 0.00000 0.00000 0.00204 100 10 H 1S -0.00188 0.00000 -0.00001 0.00000 0.38213 101 2S -0.00373 0.00000 -0.00013 0.00000 0.08532 102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 3PY -0.00013 0.00000 0.00000 0.00000 0.00000 104 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 103 104 101 2S 0.04696 102 3PX 0.00000 0.00038 103 3PY 0.00000 0.00000 0.00099 104 3PZ 0.00000 0.00000 0.00000 0.00204 Gross orbital populations: Total Alpha Beta Spin 1 1 C 1S 1.99871 0.99935 0.99935 0.00000 2 2S 0.67091 0.33546 0.33546 0.00000 3 3S 0.45333 0.22666 0.22666 0.00000 4 4PX 0.51403 0.25701 0.25701 0.00000 5 4PY 0.75952 0.37976 0.37976 0.00000 6 4PZ 0.74203 0.37102 0.37102 0.00000 7 5PX 0.42686 0.21343 0.21343 0.00000 8 5PY 0.19172 0.09586 0.09586 0.00000 9 5PZ 0.20532 0.10266 0.10266 0.00000 10 6D 0 0.01829 0.00915 0.00915 0.00000 11 6D+1 0.00787 0.00394 0.00394 0.00000 12 6D-1 0.03101 0.01550 0.01550 0.00000 13 6D+2 0.01002 0.00501 0.00501 0.00000 14 6D-2 0.01241 0.00621 0.00621 0.00000 15 2 C 1S 1.99871 0.99935 0.99935 0.00000 16 2S 0.67091 0.33546 0.33546 0.00000 17 3S 0.45333 0.22666 0.22666 0.00000 18 4PX 0.51403 0.25701 0.25701 0.00000 19 4PY 0.75952 0.37976 0.37976 0.00000 20 4PZ 0.74203 0.37102 0.37102 0.00000 21 5PX 0.42686 0.21343 0.21343 0.00000 22 5PY 0.19172 0.09586 0.09586 0.00000 23 5PZ 0.20532 0.10266 0.10266 0.00000 24 6D 0 0.01829 0.00915 0.00915 0.00000 25 6D+1 0.00787 0.00394 0.00394 0.00000 26 6D-1 0.03101 0.01550 0.01550 0.00000 27 6D+2 0.01002 0.00501 0.00501 0.00000 28 6D-2 0.01241 0.00621 0.00621 0.00000 29 3 C 1S 1.99857 0.99929 0.99929 0.00000 30 2S 0.68216 0.34108 0.34108 0.00000 31 3S 0.37805 0.18903 0.18903 0.00000 32 4PX 0.51975 0.25988 0.25988 0.00000 33 4PY 0.73433 0.36717 0.36717 0.00000 34 4PZ 0.73814 0.36907 0.36907 0.00000 35 5PX 0.40853 0.20426 0.20426 0.00000 36 5PY 0.17933 0.08967 0.08967 0.00000 37 5PZ 0.11041 0.05521 0.05521 0.00000 38 6D 0 0.03822 0.01911 0.01911 0.00000 39 6D+1 0.01797 0.00898 0.00898 0.00000 40 6D-1 0.03194 0.01597 0.01597 0.00000 41 6D+2 0.01066 0.00533 0.00533 0.00000 42 6D-2 0.00725 0.00363 0.00363 0.00000 43 4 C 1S 1.99857 0.99929 0.99929 0.00000 44 2S 0.68216 0.34108 0.34108 0.00000 45 3S 0.37805 0.18903 0.18903 0.00000 46 4PX 0.51975 0.25988 0.25988 0.00000 47 4PY 0.73433 0.36717 0.36717 0.00000 48 4PZ 0.73814 0.36907 0.36907 0.00000 49 5PX 0.40853 0.20426 0.20426 0.00000 50 5PY 0.17933 0.08967 0.08967 0.00000 51 5PZ 0.11041 0.05521 0.05521 0.00000 52 6D 0 0.03822 0.01911 0.01911 0.00000 53 6D+1 0.01797 0.00898 0.00898 0.00000 54 6D-1 0.03194 0.01597 0.01597 0.00000 55 6D+2 0.01066 0.00533 0.00533 0.00000 56 6D-2 0.00725 0.00363 0.00363 0.00000 57 5 N 1S 1.99893 0.99946 0.99946 0.00000 58 2S 0.80392 0.40196 0.40196 0.00000 59 3S 0.79189 0.39594 0.39594 0.00000 60 4PX 0.57156 0.28578 0.28578 0.00000 61 4PY 0.73109 0.36554 0.36554 0.00000 62 4PZ 0.93140 0.46570 0.46570 0.00000 63 5PX 0.48635 0.24317 0.24317 0.00000 64 5PY 0.28211 0.14105 0.14105 0.00000 65 5PZ 0.53816 0.26908 0.26908 0.00000 66 6D 0 0.01571 0.00786 0.00786 0.00000 67 6D+1 0.00788 0.00394 0.00394 0.00000 68 6D-1 0.01519 0.00760 0.00760 0.00000 69 6D+2 0.01315 0.00657 0.00657 0.00000 70 6D-2 0.00910 0.00455 0.00455 0.00000 71 6 N 1S 1.99893 0.99946 0.99946 0.00000 72 2S 0.80392 0.40196 0.40196 0.00000 73 3S 0.79189 0.39594 0.39594 0.00000 74 4PX 0.57156 0.28578 0.28578 0.00000 75 4PY 0.73109 0.36554 0.36554 0.00000 76 4PZ 0.93140 0.46570 0.46570 0.00000 77 5PX 0.48635 0.24317 0.24317 0.00000 78 5PY 0.28211 0.14105 0.14105 0.00000 79 5PZ 0.53816 0.26908 0.26908 0.00000 80 6D 0 0.01571 0.00786 0.00786 0.00000 81 6D+1 0.00788 0.00394 0.00394 0.00000 82 6D-1 0.01519 0.00760 0.00760 0.00000 83 6D+2 0.01315 0.00657 0.00657 0.00000 84 6D-2 0.00910 0.00455 0.00455 0.00000 85 7 H 1S 0.76186 0.38093 0.38093 0.00000 86 2S 0.15620 0.07810 0.07810 0.00000 87 3PX 0.00508 0.00254 0.00254 0.00000 88 3PY 0.02308 0.01154 0.01154 0.00000 89 3PZ 0.00334 0.00167 0.00167 0.00000 90 8 H 1S 0.76186 0.38093 0.38093 0.00000 91 2S 0.15620 0.07810 0.07810 0.00000 92 3PX 0.00508 0.00254 0.00254 0.00000 93 3PY 0.02308 0.01154 0.01154 0.00000 94 3PZ 0.00334 0.00167 0.00167 0.00000 95 9 H 1S 0.75740 0.37870 0.37870 0.00000 96 2S 0.16700 0.08350 0.08350 0.00000 97 3PX 0.00536 0.00268 0.00268 0.00000 98 3PY 0.00929 0.00464 0.00464 0.00000 99 3PZ 0.01762 0.00881 0.00881 0.00000 100 10 H 1S 0.75740 0.37870 0.37870 0.00000 101 2S 0.16700 0.08350 0.08350 0.00000 102 3PX 0.00536 0.00268 0.00268 0.00000 103 3PY 0.00929 0.00464 0.00464 0.00000 104 3PZ 0.01762 0.00881 0.00881 0.00000 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.773387 0.559100 0.497021 -0.062636 -0.048001 -0.021608 2 C 0.559100 4.773387 -0.062636 0.497021 -0.021608 -0.048001 3 C 0.497021 -0.062636 4.570741 -0.024468 0.561494 -0.092837 4 C -0.062636 0.497021 -0.024468 4.570741 -0.092837 0.561494 5 N -0.048001 -0.021608 0.561494 -0.092837 6.471058 0.340495 6 N -0.021608 -0.048001 -0.092837 0.561494 0.340495 6.471058 7 H -0.046725 0.005264 0.429375 -0.000754 -0.021483 0.003595 8 H 0.005264 -0.046725 -0.000754 0.429375 0.003595 -0.021483 9 H 0.424146 -0.037913 -0.027213 0.004595 0.004135 -0.000422 10 H -0.037913 0.424146 0.004595 -0.027213 -0.000422 0.004135 7 8 9 10 1 C -0.046725 0.005264 0.424146 -0.037913 2 C 0.005264 -0.046725 -0.037913 0.424146 3 C 0.429375 -0.000754 -0.027213 0.004595 4 C -0.000754 0.429375 0.004595 -0.027213 5 N -0.021483 0.003595 0.004135 -0.000422 6 N 0.003595 -0.021483 -0.000422 0.004135 7 H 0.586132 0.000035 -0.005797 -0.000089 8 H 0.000035 0.586132 -0.000089 -0.005797 9 H -0.005797 -0.000089 0.603129 -0.007906 10 H -0.000089 -0.005797 -0.007906 0.603129 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 N 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 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 N 0.000000 0.000000 0.000000 0.000000 6 N 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 Mulliken charges and spin densities: 1 2 1 C -0.042035 0.000000 2 C -0.042035 0.000000 3 C 0.144680 0.000000 4 C 0.144680 0.000000 5 N -0.196427 0.000000 6 N -0.196427 0.000000 7 H 0.050446 0.000000 8 H 0.050446 0.000000 9 H 0.043336 0.000000 10 H 0.043336 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 0.001300 0.000000 2 C 0.001300 0.000000 3 C 0.195126 0.000000 4 C 0.195126 0.000000 5 N -0.196427 0.000000 6 N -0.196427 0.000000 Electronic spatial extent (au): = 413.2154 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 4.2892 Tot= 4.2892 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.5876 YY= -29.3445 ZZ= -37.8784 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.9841 YY= 5.2590 ZZ= -3.2749 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 18.3099 XYY= 0.0000 XXY= 0.0000 XXZ= -2.1935 XZZ= 0.0000 YZZ= 0.0000 YYZ= 4.8683 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -37.9245 YYYY= -222.0252 ZZZZ= -262.9049 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -52.7605 XXZZ= -51.8497 YYZZ= -86.7786 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.082702930851D+02 E-N=-1.029813880730D+03 KE= 2.623847730579D+02 Symmetry A1 KE= 1.303567460579D+02 Symmetry A2 KE= 2.385341689026D+00 Symmetry B1 KE= 4.633453011304D+00 Symmetry B2 KE= 1.250092322997D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -15.611013 22.127409 2 (B2)--O -15.610220 22.131960 3 (B2)--O -11.286942 16.025604 4 (A1)--O -11.286917 16.025839 5 (A1)--O -11.275063 16.020310 6 (B2)--O -11.273771 16.032294 7 (A1)--O -1.344893 1.933449 8 (B2)--O -1.116195 1.911842 9 (A1)--O -1.113991 1.656304 10 (B2)--O -0.901529 1.675035 11 (A1)--O -0.886463 1.633116 12 (A1)--O -0.729806 1.040042 13 (A1)--O -0.696848 1.624835 14 (B2)--O -0.666034 1.343472 15 (B2)--O -0.600228 1.301584 16 (A1)--O -0.587366 1.395344 17 (B1)--O -0.574364 1.119862 18 (A1)--O -0.476365 1.721725 19 (B2)--O -0.402758 2.082824 20 (B1)--O -0.402408 1.196864 21 (A2)--O -0.382436 1.192671 22 (A2)--V 0.090819 1.449557 23 (B1)--V 0.117221 1.289252 24 (A1)--V 0.175054 0.604603 25 (B2)--V 0.208146 0.598586 26 (A1)--V 0.234003 0.648356 27 (B2)--V 0.245608 0.635843 28 (A2)--V 0.326804 1.609173 29 (B2)--V 0.374080 1.383968 30 (A1)--V 0.396990 1.352998 31 (A1)--V 0.442281 1.189324 32 (B2)--V 0.469585 1.684611 33 (B2)--V 0.592003 1.896968 34 (A1)--V 0.608370 1.450825 35 (A1)--V 0.632118 1.740634 36 (B1)--V 0.655443 1.831847 37 (B2)--V 0.676700 2.257848 38 (A2)--V 0.707422 1.872268 39 (B2)--V 0.715589 2.030521 40 (A1)--V 0.715663 1.888715 41 (B1)--V 0.747666 2.003140 42 (A1)--V 0.758788 2.490452 43 (B2)--V 0.810348 2.197291 44 (A2)--V 0.826634 2.237067 45 (A1)--V 0.847739 2.168319 46 (A1)--V 0.916386 2.213527 47 (B2)--V 0.929243 2.655346 48 (B2)--V 0.955119 2.964051 49 (A1)--V 0.964605 2.020950 50 (B2)--V 1.027322 2.084333 51 (B1)--V 1.035796 2.387900 52 (B2)--V 1.078315 2.387508 53 (B1)--V 1.087429 2.222279 54 (A1)--V 1.111048 2.047566 55 (A2)--V 1.173793 2.954412 56 (B1)--V 1.176898 1.905716 57 (A1)--V 1.205697 2.186774 58 (B2)--V 1.212805 2.615323 59 (A2)--V 1.245738 1.911424 60 (B2)--V 1.277917 2.482829 61 (A1)--V 1.284671 2.401752 62 (B1)--V 1.347146 1.991051 63 (B2)--V 1.407885 2.221787 64 (A2)--V 1.424710 2.084838 65 (B2)--V 1.492233 2.398481 66 (A1)--V 1.554972 2.370676 67 (A1)--V 1.650500 2.568811 68 (B1)--V 1.700180 2.523710 69 (A2)--V 1.731648 2.329862 70 (A1)--V 1.735685 2.621523 71 (B2)--V 1.822474 2.764502 72 (A1)--V 1.838262 2.568616 73 (B1)--V 1.853232 2.430588 74 (A1)--V 1.878291 3.000093 75 (B2)--V 1.911994 2.766730 76 (A1)--V 1.917923 3.009365 77 (B1)--V 1.940214 2.607850 78 (A2)--V 1.978286 2.475600 79 (B2)--V 1.978305 2.968712 80 (B2)--V 2.038229 3.181796 81 (A1)--V 2.122702 3.539274 82 (A2)--V 2.166900 2.942922 83 (A1)--V 2.174506 3.192447 84 (B2)--V 2.186665 3.662706 85 (B1)--V 2.203133 2.847127 86 (B2)--V 2.262644 3.597417 87 (B2)--V 2.317336 3.431819 88 (A2)--V 2.359713 2.962809 89 (A1)--V 2.386499 3.543905 90 (B1)--V 2.447088 3.267144 91 (A1)--V 2.656982 4.178478 92 (B2)--V 2.695939 4.181087 93 (A2)--V 2.701033 3.513641 94 (A1)--V 2.708241 4.353683 95 (B2)--V 2.779481 4.304817 96 (A1)--V 2.794595 4.350895 97 (A2)--V 2.945535 3.851860 98 (B2)--V 3.003203 4.226967 99 (A1)--V 3.008383 4.327467 100 (B2)--V 3.030593 4.253781 101 (A1)--V 3.205119 4.647312 102 (B2)--V 3.311002 4.855316 103 (B2)--V 3.459323 4.955341 104 (B2)--V 3.912297 5.220528 Orbital energies and kinetic energies (beta): 1 2 1 (A1)--O -15.611013 22.127409 2 (B2)--O -15.610220 22.131960 3 (B2)--O -11.286942 16.025604 4 (A1)--O -11.286917 16.025839 5 (A1)--O -11.275063 16.020310 6 (B2)--O -11.273771 16.032294 7 (A1)--O -1.344893 1.933449 8 (B2)--O -1.116195 1.911842 9 (A1)--O -1.113991 1.656304 10 (B2)--O -0.901529 1.675035 11 (A1)--O -0.886463 1.633116 12 (A1)--O -0.729806 1.040042 13 (A1)--O -0.696848 1.624835 14 (B2)--O -0.666034 1.343472 15 (B2)--O -0.600228 1.301584 16 (A1)--O -0.587366 1.395344 17 (B1)--O -0.574364 1.119862 18 (A1)--O -0.476365 1.721725 19 (B2)--O -0.402758 2.082824 20 (B1)--O -0.402408 1.196864 21 (A2)--O -0.382436 1.192671 22 (A2)--V 0.090819 1.449557 23 (B1)--V 0.117221 1.289252 24 (A1)--V 0.175054 0.604603 25 (B2)--V 0.208146 0.598586 26 (A1)--V 0.234003 0.648356 27 (B2)--V 0.245608 0.635843 28 (A2)--V 0.326804 1.609173 29 (B2)--V 0.374080 1.383968 30 (A1)--V 0.396990 1.352998 31 (A1)--V 0.442281 1.189324 32 (B2)--V 0.469585 1.684611 33 (B2)--V 0.592003 1.896968 34 (A1)--V 0.608370 1.450825 35 (A1)--V 0.632118 1.740634 36 (B1)--V 0.655443 1.831847 37 (B2)--V 0.676700 2.257848 38 (A2)--V 0.707422 1.872268 39 (B2)--V 0.715589 2.030521 40 (A1)--V 0.715663 1.888715 41 (B1)--V 0.747666 2.003140 42 (A1)--V 0.758788 2.490452 43 (B2)--V 0.810348 2.197291 44 (A2)--V 0.826634 2.237067 45 (A1)--V 0.847739 2.168319 46 (A1)--V 0.916386 2.213527 47 (B2)--V 0.929243 2.655346 48 (B2)--V 0.955119 2.964051 49 (A1)--V 0.964605 2.020950 50 (B2)--V 1.027322 2.084333 51 (B1)--V 1.035796 2.387900 52 (B2)--V 1.078315 2.387508 53 (B1)--V 1.087429 2.222279 54 (A1)--V 1.111048 2.047566 55 (A2)--V 1.173793 2.954412 56 (B1)--V 1.176898 1.905716 57 (A1)--V 1.205697 2.186774 58 (B2)--V 1.212805 2.615323 59 (A2)--V 1.245738 1.911424 60 (B2)--V 1.277917 2.482829 61 (A1)--V 1.284671 2.401752 62 (B1)--V 1.347146 1.991051 63 (B2)--V 1.407885 2.221787 64 (A2)--V 1.424710 2.084838 65 (B2)--V 1.492233 2.398481 66 (A1)--V 1.554972 2.370676 67 (A1)--V 1.650500 2.568811 68 (B1)--V 1.700180 2.523710 69 (A2)--V 1.731648 2.329862 70 (A1)--V 1.735685 2.621523 71 (B2)--V 1.822474 2.764502 72 (A1)--V 1.838262 2.568616 73 (B1)--V 1.853232 2.430588 74 (A1)--V 1.878291 3.000093 75 (B2)--V 1.911994 2.766730 76 (A1)--V 1.917923 3.009365 77 (B1)--V 1.940214 2.607850 78 (A2)--V 1.978286 2.475600 79 (B2)--V 1.978305 2.968712 80 (B2)--V 2.038229 3.181796 81 (A1)--V 2.122702 3.539274 82 (A2)--V 2.166900 2.942922 83 (A1)--V 2.174506 3.192447 84 (B2)--V 2.186665 3.662706 85 (B1)--V 2.203133 2.847127 86 (B2)--V 2.262644 3.597417 87 (B2)--V 2.317336 3.431819 88 (A2)--V 2.359713 2.962809 89 (A1)--V 2.386499 3.543905 90 (B1)--V 2.447088 3.267144 91 (A1)--V 2.656982 4.178478 92 (B2)--V 2.695939 4.181087 93 (A2)--V 2.701033 3.513641 94 (A1)--V 2.708241 4.353683 95 (B2)--V 2.779481 4.304817 96 (A1)--V 2.794595 4.350895 97 (A2)--V 2.945535 3.851860 98 (B2)--V 3.003203 4.226967 99 (A1)--V 3.008383 4.327467 100 (B2)--V 3.030593 4.253781 101 (A1)--V 3.205119 4.647312 102 (B2)--V 3.311002 4.855316 103 (B2)--V 3.459323 4.955341 104 (B2)--V 3.912297 5.220528 Total kinetic energy from orbitals= 2.623847730579D+02 Leave Link 601 at Thu Nov 5 18:25:14 2020, MaxMem= 16106127360 cpu: 1.5 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-40-2\SP\UMP5-FC\CC-pVDZ\C4H4N2\LOOS\05-Nov-2020\0\\#p MP5/cc-pvdz pop=full unit=au\\pyridazine\\0,1\C,0,0.,0.6887286614,-1. 2253249874\C,0,0.,-0.6887286614,-1.2253249874\C,0,0.,1.3190901193,0.01 85921967\C,0,0.,-1.3190901193,0.0185921967\N,0,0.,0.6679711351,1.18061 91443\N,0,0.,-0.6679711351,1.1806191443\H,0,0.,2.3961364778,0.10212977 78\H,0,0.,-2.3961364778,0.1021297778\H,0,0.,1.2647943627,-2.1377050143 \H,0,0.,-1.2647943627,-2.1377050143\\Version=ES64L-G09RevD.01\State=1- A1\HF=-262.6698734\MP2=-263.508614\MP3=-263.5271493\MP4D=-263.5506088\ MP4DQ=-263.5261314\MP4SDTQ=-263.5777992\MP5=-263.5681322\PUHF=-262.669 8734\PMP2-0=-263.508614\PMP3-0=-263.5271493\S2=0.\S2-1=0.\S2A=0.\RMSD= 9.687e-09\PG=C02V [SGV(C4H4N2)]\\@ EDUCATION WITHOUT COMMON SENSE IS A LOAD OF BOOKS ON THE BACK OF AN ASS. Job cpu time: 0 days 18 hours 33 minutes 16.4 seconds. File lengths (MBytes): RWF= 73721 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 5 18:25:14 2020.