From 10382daca664d30abb73eab3757c1c35248bc099 Mon Sep 17 00:00:00 2001 From: Pierre-Francois Loos Date: Tue, 9 Apr 2019 14:00:19 +0200 Subject: [PATCH] CVXZ --- G09/Small_core/Atoms/cv5z/Be.inp | 42 + G09/Small_core/Atoms/cv5z/Li.inp | 42 + G09/Small_core/Atoms/cv5z/Na.inp | 147 + G09/Small_core/Atoms/cv5z/run_g09.sh | 10 + G09/Small_core/Atoms/cvdz/Be.inp | 42 + G09/Small_core/Atoms/cvdz/Be.out | 905 + G09/Small_core/Atoms/cvdz/Li.inp | 42 + G09/Small_core/Atoms/cvdz/Li.out | 904 + G09/Small_core/Atoms/cvdz/Na.inp | 74 + G09/Small_core/Atoms/cvdz/Na.out | 1249 + G09/Small_core/Atoms/cvdz/run_g09.sh | 10 + G09/Small_core/Atoms/cvdz/slurm-44015.out | 16 + G09/Small_core/Atoms/cvdz/slurm-44024.out | 0 G09/Small_core/Atoms/cvqz/Be.inp | 76 + G09/Small_core/Atoms/cvqz/Be.out | 4723 + G09/Small_core/Atoms/cvqz/Li.inp | 76 + G09/Small_core/Atoms/cvqz/Li.out | 4686 + G09/Small_core/Atoms/cvqz/Na.inp | 129 + G09/Small_core/Atoms/cvqz/Na.out | 7355 ++ G09/Small_core/Atoms/cvqz/run_g09.sh | 10 + G09/Small_core/Atoms/cvqz/slurm-44017.out | 16 + G09/Small_core/Atoms/cvqz/slurm-44026.out | 0 G09/Small_core/Atoms/cvtz/Be.inp | 58 + G09/Small_core/Atoms/cvtz/Be.out | 1850 + G09/Small_core/Atoms/cvtz/Li.inp | 58 + G09/Small_core/Atoms/cvtz/Li.out | 1843 + G09/Small_core/Atoms/cvtz/Na.inp | 101 + G09/Small_core/Atoms/cvtz/Na.out | 2839 + G09/Small_core/Atoms/cvtz/run_g09.sh | 10 + G09/Small_core/Atoms/cvtz/slurm-44016.out | 16 + G09/Small_core/Atoms/cvtz/slurm-44018.out | 16 + G09/Small_core/Atoms/cvtz/slurm-44025.out | 0 G09/Small_core/Molecules/avqz/C2H6.out | 97947 ++++++++++++++++++++ 33 files changed, 125292 insertions(+) create mode 100644 G09/Small_core/Atoms/cv5z/Be.inp create mode 100644 G09/Small_core/Atoms/cv5z/Li.inp create mode 100644 G09/Small_core/Atoms/cv5z/Na.inp create mode 100755 G09/Small_core/Atoms/cv5z/run_g09.sh create mode 100644 G09/Small_core/Atoms/cvdz/Be.inp create mode 100644 G09/Small_core/Atoms/cvdz/Be.out create mode 100644 G09/Small_core/Atoms/cvdz/Li.inp create mode 100644 G09/Small_core/Atoms/cvdz/Li.out create mode 100644 G09/Small_core/Atoms/cvdz/Na.inp create mode 100644 G09/Small_core/Atoms/cvdz/Na.out create mode 100755 G09/Small_core/Atoms/cvdz/run_g09.sh create mode 100644 G09/Small_core/Atoms/cvdz/slurm-44015.out create mode 100644 G09/Small_core/Atoms/cvdz/slurm-44024.out create mode 100644 G09/Small_core/Atoms/cvqz/Be.inp create mode 100644 G09/Small_core/Atoms/cvqz/Be.out create mode 100644 G09/Small_core/Atoms/cvqz/Li.inp create mode 100644 G09/Small_core/Atoms/cvqz/Li.out create mode 100644 G09/Small_core/Atoms/cvqz/Na.inp create mode 100644 G09/Small_core/Atoms/cvqz/Na.out create mode 100755 G09/Small_core/Atoms/cvqz/run_g09.sh create mode 100644 G09/Small_core/Atoms/cvqz/slurm-44017.out create mode 100644 G09/Small_core/Atoms/cvqz/slurm-44026.out create mode 100644 G09/Small_core/Atoms/cvtz/Be.inp create mode 100644 G09/Small_core/Atoms/cvtz/Be.out create mode 100644 G09/Small_core/Atoms/cvtz/Li.inp create mode 100644 G09/Small_core/Atoms/cvtz/Li.out create mode 100644 G09/Small_core/Atoms/cvtz/Na.inp create mode 100644 G09/Small_core/Atoms/cvtz/Na.out create mode 100755 G09/Small_core/Atoms/cvtz/run_g09.sh create mode 100644 G09/Small_core/Atoms/cvtz/slurm-44016.out create mode 100644 G09/Small_core/Atoms/cvtz/slurm-44018.out create mode 100644 G09/Small_core/Atoms/cvtz/slurm-44025.out diff --git a/G09/Small_core/Atoms/cv5z/Be.inp b/G09/Small_core/Atoms/cv5z/Be.inp new file mode 100644 index 0000000..bec44e7 --- /dev/null +++ b/G09/Small_core/Atoms/cv5z/Be.inp @@ -0,0 +1,42 @@ +#p ROCCSD(T) GEN pop=full gfprint + +G2 + +0,1 +Be + +Be 0 +S 8 1.00 + 2940.0000000 0.0006800 + 441.2000000 0.0052360 + 100.5000000 0.0266060 + 28.4300000 0.0999930 + 9.1690000 0.2697020 + 3.1960000 0.4514690 + 1.1590000 0.2950740 + 0.1811000 0.0125870 +S 8 1.00 + 2940.0000000 -0.0001230 + 441.2000000 -0.0009660 + 100.5000000 -0.0048310 + 28.4300000 -0.0193140 + 9.1690000 -0.0532800 + 3.1960000 -0.1207230 + 1.1590000 -0.1334350 + 0.1811000 0.5307670 +S 1 1.00 + 0.0589000 1.0000000 +S 1 1.00 + 1.8600000 1.0000000 +P 3 1.00 + 3.6190000 0.0291110 + 0.7110000 0.1693650 + 0.1951000 0.5134580 +P 1 1.00 + 0.0601800 1.0000000 +P 1 1.00 + 6.1630000 1.0000000 +D 1 1.00 + 0.2380000 1.0000000 +**** + diff --git a/G09/Small_core/Atoms/cv5z/Li.inp b/G09/Small_core/Atoms/cv5z/Li.inp new file mode 100644 index 0000000..0fd19af --- /dev/null +++ b/G09/Small_core/Atoms/cv5z/Li.inp @@ -0,0 +1,42 @@ +#p ROCCSD(T) GEN pop=full gfprint + +G2 + +0,2 +Li + +Li 0 +S 8 1.00 + 1469.0000000 0.0007660 + 220.5000000 0.0058920 + 50.2600000 0.0296710 + 14.2400000 0.1091800 + 4.5810000 0.2827890 + 1.5800000 0.4531230 + 0.5640000 0.2747740 + 0.0734500 0.0097510 +S 8 1.00 + 1469.0000000 -0.0001200 + 220.5000000 -0.0009230 + 50.2600000 -0.0046890 + 14.2400000 -0.0176820 + 4.5810000 -0.0489020 + 1.5800000 -0.0960090 + 0.5640000 -0.1363800 + 0.0734500 0.5751020 +S 1 1.00 + 0.0280500 1.0000000 +S 1 1.00 + 0.9060000 1.0000000 +P 3 1.00 + 1.5340000 0.0227840 + 0.2749000 0.1391070 + 0.0736200 0.5003750 +P 1 1.00 + 0.0240300 1.0000000 +P 1 1.00 + 3.2420000 1.0000000 +D 1 1.00 + 0.1239000 1.0000000 +**** + diff --git a/G09/Small_core/Atoms/cv5z/Na.inp b/G09/Small_core/Atoms/cv5z/Na.inp new file mode 100644 index 0000000..71d0bd0 --- /dev/null +++ b/G09/Small_core/Atoms/cv5z/Na.inp @@ -0,0 +1,147 @@ +#p ROCCSD(T) GEN pop=full gfprint + +G2 + +0,2 +Na + +Na 0 +S 15 1.00 + 1224000.0000000 0.00000500 + 183200.0000000 0.00003700 + 41700.0000000 0.00019600 + 11810.0000000 0.00082700 + 3853.0000000 0.00300300 + 1391.0000000 0.00970300 + 542.5000000 0.02823400 + 224.9000000 0.07320600 + 97.9300000 0.16289700 + 44.3100000 0.28870800 + 20.6500000 0.34682900 + 9.7290000 0.20686500 + 4.2280000 0.03280100 + 1.9690000 -0.00064800 + 0.8890000 0.00145900 +S 15 1.00 + 1224000.0000000 -0.00000100 + 183200.0000000 -0.00000900 + 41700.0000000 -0.00004800 + 11810.0000000 -0.00020200 + 3853.0000000 -0.00073600 + 1391.0000000 -0.00238700 + 542.5000000 -0.00705000 + 224.9000000 -0.01878600 + 97.9300000 -0.04461500 + 44.3100000 -0.08977400 + 20.6500000 -0.14294000 + 9.7290000 -0.12431500 + 4.2280000 0.09996500 + 1.9690000 0.41708000 + 0.8890000 0.47512300 +S 14 1.00 + 183200.0000000 0.00000100 + 41700.0000000 0.00000700 + 11810.0000000 0.00003000 + 3853.0000000 0.00011100 + 1391.0000000 0.00035900 + 542.5000000 0.00106300 + 224.9000000 0.00282700 + 97.9300000 0.00676700 + 44.3100000 0.01364800 + 20.6500000 0.02228100 + 9.7290000 0.01960100 + 4.2280000 -0.01677100 + 1.9690000 -0.07737300 + 0.8890000 -0.11350100 +S 1 1.00 + 0.3964000 1.0000000 +S 1 1.00 + 0.0699300 1.0000000 +S 1 1.00 + 0.0328900 1.0000000 +S 1 1.00 + 0.0161200 1.0000000 +S 1 1.00 + 157.4890000 1.0000000 +S 1 1.00 + 27.9270000 1.0000000 +S 1 1.00 + 4.9520000 1.0000000 +S 1 1.00 + 0.8780000 1.0000000 +P 8 1.00 + 413.4000000 0.00090800 + 97.9800000 0.00741800 + 31.3700000 0.03574600 + 11.6200000 0.11852000 + 4.6710000 0.26140300 + 1.9180000 0.37839500 + 0.7775000 0.33463200 + 0.3013000 0.12684400 +P 8 1.00 + 413.4000000 -0.00009000 + 97.9800000 -0.00073900 + 31.3700000 -0.00357300 + 11.6200000 -0.01201400 + 4.6710000 -0.02671800 + 1.9180000 -0.03927500 + 0.7775000 -0.03760800 + 0.3013000 -0.04332300 +P 1 1.00 + 0.2275000 1.0000000 +P 1 1.00 + 0.0752700 1.0000000 +P 1 1.00 + 0.0312600 1.0000000 +P 1 1.00 + 0.0134200 1.0000000 +P 1 1.00 + 9.8690000 1.0000000 +P 1 1.00 + 4.4140000 1.0000000 +P 1 1.00 + 1.9740000 1.0000000 +P 1 1.00 + 0.8830000 1.0000000 +D 1 1.00 + 0.2734000 1.0000000 +D 1 1.00 + 0.1538000 1.0000000 +D 1 1.00 + 0.0865000 1.0000000 +D 1 1.00 + 0.0487000 1.0000000 +D 1 1.00 + 14.4010000 1.0000000 +D 1 1.00 + 6.1840000 1.0000000 +D 1 1.00 + 2.6560000 1.0000000 +D 1 1.00 + 1.1400000 1.0000000 +F 1 1.00 + 0.4000000 1.0000000 +F 1 1.00 + 0.1912000 1.0000000 +F 1 1.00 + 0.1036000 1.0000000 +F 1 1.00 + 10.5240000 1.0000000 +F 1 1.00 + 4.4050000 1.0000000 +F 1 1.00 + 1.8440000 1.0000000 +G 1 1.00 + 0.4250000 1.0000000 +G 1 1.00 + 0.1722000 1.0000000 +G 1 1.00 + 7.3260000 1.0000000 +G 1 1.00 + 2.7270000 1.0000000 +H 1 1.00 + 0.2000000 1.0000000 +H 1 1.00 + 5.1330000 1.0000000 +**** + diff --git a/G09/Small_core/Atoms/cv5z/run_g09.sh b/G09/Small_core/Atoms/cv5z/run_g09.sh new file mode 100755 index 0000000..f9f3a6d --- /dev/null +++ b/G09/Small_core/Atoms/cv5z/run_g09.sh @@ -0,0 +1,10 @@ +#! /bin/bash +#SBATCH -p xeonv1_mono -c 1 -n 1 -N 1 + +module load g09/d01 + +for INP in $( ls *.inp ); do + MOL=${INP%.*} + g09 ${MOL}.inp ${MOL}.out +done + diff --git a/G09/Small_core/Atoms/cvdz/Be.inp b/G09/Small_core/Atoms/cvdz/Be.inp new file mode 100644 index 0000000..a3ac2b5 --- /dev/null +++ b/G09/Small_core/Atoms/cvdz/Be.inp @@ -0,0 +1,42 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) GEN pop=full gfprint + +G2 + +0,1 +Be + +Be 0 +S 8 1.00 + 2940.0000000 0.0006800 + 441.2000000 0.0052360 + 100.5000000 0.0266060 + 28.4300000 0.0999930 + 9.1690000 0.2697020 + 3.1960000 0.4514690 + 1.1590000 0.2950740 + 0.1811000 0.0125870 +S 8 1.00 + 2940.0000000 -0.0001230 + 441.2000000 -0.0009660 + 100.5000000 -0.0048310 + 28.4300000 -0.0193140 + 9.1690000 -0.0532800 + 3.1960000 -0.1207230 + 1.1590000 -0.1334350 + 0.1811000 0.5307670 +S 1 1.00 + 0.0589000 1.0000000 +S 1 1.00 + 1.8600000 1.0000000 +P 3 1.00 + 3.6190000 0.0291110 + 0.7110000 0.1693650 + 0.1951000 0.5134580 +P 1 1.00 + 0.0601800 1.0000000 +P 1 1.00 + 6.1630000 1.0000000 +D 1 1.00 + 0.2380000 1.0000000 +**** + diff --git a/G09/Small_core/Atoms/cvdz/Be.out b/G09/Small_core/Atoms/cvdz/Be.out new file mode 100644 index 0000000..26defd5 --- /dev/null +++ b/G09/Small_core/Atoms/cvdz/Be.out @@ -0,0 +1,905 @@ + Entering Gaussian System, Link 0=g09 + Input=Be.inp + Output=Be.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/44024/Gau-35597.inp" -scrdir="/mnt/beegfs/tmpdir/44024/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 35598. + + 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 + 9-Apr-2019 + ****************************************** + --------------------------------------------------------- + #p ROCCSD(T,FreezeInnerNobleGasCore) GEN pop=full gfprint + --------------------------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=7,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Tue Apr 9 11:12:32 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + Be + + NAtoms= 1 NQM= 1 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 + IAtWgt= 9 + AtmWgt= 9.0121825 + NucSpn= 3 + AtZEff= 0.0000000 + NQMom= 5.2880000 + NMagM= -1.1779000 + AtZNuc= 4.0000000 + Leave Link 101 at Tue Apr 9 11:12:33 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 4 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Stoichiometry Be + Framework group OH[O(Be)] + Deg. of freedom 0 + Full point group OH NOp 48 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 4 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Leave Link 202 at Tue Apr 9 11:12:33 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + General basis read from cards: (5D, 7F) + Centers: 1 + S 8 1.00 + Exponent= 2.9400000000D+03 Coefficients= 6.8000000000D-04 + Exponent= 4.4120000000D+02 Coefficients= 5.2360000000D-03 + Exponent= 1.0050000000D+02 Coefficients= 2.6606000000D-02 + Exponent= 2.8430000000D+01 Coefficients= 9.9993000000D-02 + Exponent= 9.1690000000D+00 Coefficients= 2.6970200000D-01 + Exponent= 3.1960000000D+00 Coefficients= 4.5146900000D-01 + Exponent= 1.1590000000D+00 Coefficients= 2.9507400000D-01 + Exponent= 1.8110000000D-01 Coefficients= 1.2587000000D-02 + S 8 1.00 + Exponent= 2.9400000000D+03 Coefficients= -1.2300000000D-04 + Exponent= 4.4120000000D+02 Coefficients= -9.6600000000D-04 + Exponent= 1.0050000000D+02 Coefficients= -4.8310000000D-03 + Exponent= 2.8430000000D+01 Coefficients= -1.9314000000D-02 + Exponent= 9.1690000000D+00 Coefficients= -5.3280000000D-02 + Exponent= 3.1960000000D+00 Coefficients= -1.2072300000D-01 + Exponent= 1.1590000000D+00 Coefficients= -1.3343500000D-01 + Exponent= 1.8110000000D-01 Coefficients= 5.3076700000D-01 + S 1 1.00 + Exponent= 5.8900000000D-02 Coefficients= 1.0000000000D+00 + S 1 1.00 + Exponent= 1.8600000000D+00 Coefficients= 1.0000000000D+00 + P 3 1.00 + Exponent= 3.6190000000D+00 Coefficients= 2.9111000000D-02 + Exponent= 7.1100000000D-01 Coefficients= 1.6936500000D-01 + Exponent= 1.9510000000D-01 Coefficients= 5.1345800000D-01 + P 1 1.00 + Exponent= 6.0180000000D-02 Coefficients= 1.0000000000D+00 + P 1 1.00 + Exponent= 6.1630000000D+00 Coefficients= 1.0000000000D+00 + D 1 1.00 + Exponent= 2.3800000000D-01 Coefficients= 1.0000000000D+00 + **** + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 2 primitive shells out of 24 were deleted. + AO basis set (Overlap normalization): + Atom Be1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 + 0.2940000000D+04 0.6808458737D-03 + 0.4412000000D+03 0.5242960077D-02 + 0.1005000000D+03 0.2663953212D-01 + 0.2843000000D+02 0.1001463950D+00 + 0.9169000000D+01 0.2701437812D+00 + 0.3196000000D+01 0.4529540905D+00 + 0.1159000000D+01 0.2973339273D+00 + Atom Be1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 + 0.2940000000D+04 0.5041655189D-05 + 0.1005000000D+03 0.1593778144D-03 + 0.2843000000D+02 -0.1778962862D-02 + 0.9169000000D+01 -0.7234511580D-02 + 0.3196000000D+01 -0.7688272080D-01 + 0.1159000000D+01 -0.1622588292D+00 + 0.1811000000D+00 0.1094969306D+01 + Atom Be1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 + 0.5890000000D-01 0.1000000000D+01 + Atom Be1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 + 0.1860000000D+01 0.1000000000D+01 + Atom Be1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 0.000000000000 + 0.3619000000D+01 0.4556067900D-01 + 0.7110000000D+00 0.2650676513D+00 + 0.1951000000D+00 0.8035964108D+00 + Atom Be1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 0.000000000000 + 0.6018000000D-01 0.1000000000D+01 + Atom Be1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.000000000000 + 0.6163000000D+01 0.1000000000D+01 + Atom Be1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.000000000000 + 0.2380000000D+00 0.1000000000D+01 + There are 7 symmetry adapted cartesian basis functions of AG symmetry. + There are 1 symmetry adapted cartesian basis functions of B1G symmetry. + There are 1 symmetry adapted cartesian basis functions of B2G symmetry. + There are 1 symmetry adapted cartesian basis functions of B3G symmetry. + There are 0 symmetry adapted cartesian basis functions of AU symmetry. + There are 3 symmetry adapted cartesian basis functions of B1U symmetry. + There are 3 symmetry adapted cartesian basis functions of B2U symmetry. + There are 3 symmetry adapted cartesian basis functions of B3U symmetry. + There are 6 symmetry adapted basis functions of AG symmetry. + There are 1 symmetry adapted basis functions of B1G symmetry. + There are 1 symmetry adapted basis functions of B2G symmetry. + There are 1 symmetry adapted basis functions of B3G symmetry. + There are 0 symmetry adapted basis functions of AU symmetry. + There are 3 symmetry adapted basis functions of B1U symmetry. + There are 3 symmetry adapted basis functions of B2U symmetry. + There are 3 symmetry adapted basis functions of B3U symmetry. + 18 basis functions, 37 primitive gaussians, 19 cartesian basis functions + 2 alpha electrons 2 beta electrons + nuclear repulsion energy 0.0000000000 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Tue Apr 9 11:12:33 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 18 RedAO= T EigKep= 1.96D-01 NBF= 6 1 1 1 0 3 3 3 + NBsUse= 18 1.00D-06 EigRej= -1.00D+00 NBFU= 6 1 1 1 0 3 3 3 + Leave Link 302 at Tue Apr 9 11:12:33 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Apr 9 11:12:33 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 5.89D-02 ExpMax= 2.94D+03 ExpMxC= 1.01D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -14.5133327833806 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1G) (A1G) + Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG) + (EG) (T2G) (T2G) (T2G) (A1G) (T1U) (T1U) (T1U) + The electronic state of the initial guess is 1-A1G. + Leave Link 401 at Tue Apr 9 11:12:34 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=865729. + IVT= 20557 IEndB= 20557 NGot= 33554432 MDV= 33527168 + LenX= 33527168 LenY= 33526286 + 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= 171 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -14.5684543624696 + DIIS: error= 5.10D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -14.5684543624696 IErMin= 1 ErrMin= 5.10D-02 + ErrMax= 5.10D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-02 BMatP= 1.63D-02 + IDIUse=3 WtCom= 4.90D-01 WtEn= 5.10D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.379 Goal= None Shift= 0.000 + GapD= 0.379 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=4.14D-03 MaxDP=4.26D-02 OVMax= 1.24D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -14.5703392362616 Delta-E= -0.001884873792 Rises=F Damp=T + DIIS: error= 2.67D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -14.5703392362616 IErMin= 2 ErrMin= 2.67D-02 + ErrMax= 2.67D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.45D-03 BMatP= 1.63D-02 + IDIUse=3 WtCom= 7.33D-01 WtEn= 2.67D-01 + Coeff-Com: -0.109D+01 0.209D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.800D+00 0.180D+01 + Gap= 0.367 Goal= None Shift= 0.000 + RMSDP=2.35D-03 MaxDP=2.26D-02 DE=-1.88D-03 OVMax= 1.87D-03 + + Cycle 3 Pass 1 IDiag 1: + E= -14.5723373468551 Delta-E= -0.001998110593 Rises=F Damp=F + DIIS: error= 3.37D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -14.5723373468551 IErMin= 3 ErrMin= 3.37D-04 + ErrMax= 3.37D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.14D-07 BMatP= 4.45D-03 + IDIUse=3 WtCom= 9.97D-01 WtEn= 3.37D-03 + Coeff-Com: 0.273D+00-0.538D+00 0.127D+01 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.272D+00-0.536D+00 0.126D+01 + Gap= 0.367 Goal= None Shift= 0.000 + RMSDP=1.16D-04 MaxDP=1.44D-03 DE=-2.00D-03 OVMax= 7.51D-04 + + Cycle 4 Pass 1 IDiag 1: + E= -14.5723381970712 Delta-E= -0.000000850216 Rises=F Damp=F + DIIS: error= 1.53D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -14.5723381970712 IErMin= 4 ErrMin= 1.53D-05 + ErrMax= 1.53D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-09 BMatP= 9.14D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.599D-01 0.119D+00-0.316D+00 0.126D+01 + Coeff: -0.599D-01 0.119D+00-0.316D+00 0.126D+01 + Gap= 0.367 Goal= None Shift= 0.000 + RMSDP=1.34D-05 MaxDP=1.79D-04 DE=-8.50D-07 OVMax= 9.47D-05 + + Cycle 5 Pass 1 IDiag 1: + E= -14.5723382052565 Delta-E= -0.000000008185 Rises=F Damp=F + DIIS: error= 3.08D-07 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -14.5723382052565 IErMin= 5 ErrMin= 3.08D-07 + ErrMax= 3.08D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.22D-13 BMatP= 1.86D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.154D-02-0.306D-02 0.810D-02-0.480D-01 0.104D+01 + Coeff: 0.154D-02-0.306D-02 0.810D-02-0.480D-01 0.104D+01 + Gap= 0.367 Goal= None Shift= 0.000 + RMSDP=2.33D-07 MaxDP=3.11D-06 DE=-8.19D-09 OVMax= 1.64D-06 + + Cycle 6 Pass 1 IDiag 1: + E= -14.5723382052589 Delta-E= -0.000000000002 Rises=F Damp=F + DIIS: error= 4.06D-09 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -14.5723382052589 IErMin= 6 ErrMin= 4.06D-09 + ErrMax= 4.06D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-16 BMatP= 6.22D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.264D-06-0.519D-06 0.116D-04 0.522D-03-0.352D-01 0.103D+01 + Coeff: 0.264D-06-0.519D-06 0.116D-04 0.522D-03-0.352D-01 0.103D+01 + Gap= 0.367 Goal= None Shift= 0.000 + RMSDP=5.33D-10 MaxDP=4.61D-09 DE=-2.43D-12 OVMax= 2.33D-09 + + SCF Done: E(ROHF) = -14.5723382053 A.U. after 6 cycles + NFock= 6 Conv=0.53D-09 -V/T= 2.0000 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 1.457172996179D+01 PE=-3.363318202999D+01 EE= 4.489113862939D+00 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Tue Apr 9 11:12:34 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 48 NOp2=8 NOpUse= 48 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + Range of M.O.s used for correlation: 1 18 + NBasis= 18 NAE= 2 NBE= 2 NFC= 0 NFV= 0 + NROrb= 18 NOA= 2 NOB= 2 NVA= 16 NVB= 16 + Singles contribution to E2= -0.3331320325D-23 + Leave Link 801 at Tue Apr 9 11:12:34 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 2 LenV= 33384051 + LASXX= 736 LTotXX= 736 LenRXX= 736 + LTotAB= 990 MaxLAS= 6840 LenRXY= 6840 + NonZer= 7704 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 728472 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 2. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 2 LenV= 33384051 + LASXX= 736 LTotXX= 736 LenRXX= 736 + LTotAB= 749 MaxLAS= 6840 LenRXY= 6840 + NonZer= 7704 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 728472 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 2. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.2236442780D-04 E2= -0.3061056614D-03 + alpha-beta T2 = 0.2871818547D-01 E2= -0.5695710753D-01 + beta-beta T2 = 0.2236442780D-04 E2= -0.3061056614D-03 + ANorm= 0.1014279505D+01 + E2 = -0.5756931885D-01 EUMP2 = -0.14629907524110D+02 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.14572338205D+02 E(PMP2)= -0.14629907524D+02 + Leave Link 804 at Tue Apr 9 11:12:34 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=838500. + 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= 171 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + MP4(R+Q)= 0.13942047D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 5.9157849D-03 conv= 1.00D-05. + RLE energy= -0.0567494448 + E3= -0.13110328D-01 EROMP3= -0.14643017852D+02 + E4(SDQ)= -0.46866178D-02 ROMP4(SDQ)= -0.14647704470D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.56737600E-01 E(Corr)= -14.629075805 + NORM(A)= 0.10134061D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 8.4367515D-02 conv= 1.00D-05. + RLE energy= -0.0578411777 + DE(Corr)= -0.69544421E-01 E(CORR)= -14.641882627 Delta=-1.28D-02 + NORM(A)= 0.10143761D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 8.0875678D-02 conv= 1.00D-05. + RLE energy= -0.0506919761 + DE(Corr)= -0.69948172E-01 E(CORR)= -14.642286377 Delta=-4.04D-04 + NORM(A)= 0.10081208D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 1.0608859D-01 conv= 1.00D-05. + RLE energy= -0.0751789606 + DE(Corr)= -0.66706978E-01 E(CORR)= -14.639045183 Delta= 3.24D-03 + NORM(A)= 0.10417494D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 1.5280931D-02 conv= 1.00D-05. + RLE energy= -0.0815142836 + DE(Corr)= -0.77627994E-01 E(CORR)= -14.649966199 Delta=-1.09D-02 + NORM(A)= 0.10551481D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 9.2055529D-03 conv= 1.00D-05. + RLE energy= -0.0790826548 + DE(Corr)= -0.80192751E-01 E(CORR)= -14.652530956 Delta=-2.56D-03 + NORM(A)= 0.10494295D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 7.4879546D-04 conv= 1.00D-05. + RLE energy= -0.0792227025 + DE(Corr)= -0.79162938E-01 E(CORR)= -14.651501144 Delta= 1.03D-03 + NORM(A)= 0.10498116D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 8.9467776D-05 conv= 1.00D-05. + RLE energy= -0.0792420938 + DE(Corr)= -0.79232159E-01 E(CORR)= -14.651570364 Delta=-6.92D-05 + NORM(A)= 0.10498648D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 4.7882824D-06 conv= 1.00D-05. + RLE energy= -0.0792415432 + DE(Corr)= -0.79241741E-01 E(CORR)= -14.651579946 Delta=-9.58D-06 + NORM(A)= 0.10498632D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 1.4200195D-06 conv= 1.00D-05. + RLE energy= -0.0792413562 + DE(Corr)= -0.79241461E-01 E(CORR)= -14.651579666 Delta= 2.80D-07 + NORM(A)= 0.10498627D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 2.7702914D-07 conv= 1.00D-05. + RLE energy= -0.0792413765 + DE(Corr)= -0.79241368E-01 E(CORR)= -14.651579573 Delta= 9.30D-08 + NORM(A)= 0.10498627D+01 + CI/CC converged in 11 iterations to DelEn= 9.30D-08 Conv= 1.00D-07 ErrA1= 2.77D-07 Conv= 1.00D-05 + Dominant configurations: + *********************** + Spin Case I J A B Value + ABAB 2 2 5 5 -0.147345D+00 + ABAB 2 2 3 3 -0.147345D+00 + ABAB 2 2 4 4 -0.147345D+00 + Largest amplitude= 1.47D-01 + Time for triples= 0.98 seconds. + T4(CCSD)= -0.24704038D-03 + T5(CCSD)= 0.63970803D-05 + CCSD(T)= -0.14651820216D+02 + Discarding MO integrals. + Leave Link 913 at Tue Apr 9 11:12:47 2019, MaxMem= 33554432 cpu: 2.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1G) (A1G) + Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG) + (EG) (T2G) (T2G) (T2G) (A1G) (T1U) (T1U) (T1U) + The electronic state is 1-A1G. + Alpha occ. eigenvalues -- -4.73254 -0.30907 + Alpha virt. eigenvalues -- 0.05814 0.05814 0.05814 0.27311 0.34964 + Alpha virt. eigenvalues -- 0.34964 0.34964 0.65072 0.65072 0.65072 + Alpha virt. eigenvalues -- 0.65072 0.65072 8.16530 10.01300 10.01300 + Alpha virt. eigenvalues -- 10.01300 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1G)--O (A1G)--O (T1U)--V (T1U)--V (T1U)--V + Eigenvalues -- -4.73254 -0.30907 0.05814 0.05814 0.05814 + 1 1 Be 1S 0.99874 -0.18377 0.00000 0.00000 0.00000 + 2 2S 0.01150 0.48450 0.00000 0.00000 0.00000 + 3 3S -0.00375 0.58038 0.00000 0.00000 0.00000 + 4 4S -0.00008 -0.00052 0.00000 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.29813 + 6 5PY 0.00000 0.00000 0.00000 0.29813 0.00000 + 7 5PZ 0.00000 0.00000 0.29813 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.79426 + 9 6PY 0.00000 0.00000 0.00000 0.79426 0.00000 + 10 6PZ 0.00000 0.00000 0.79426 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00297 + 12 7PY 0.00000 0.00000 0.00000 0.00297 0.00000 + 13 7PZ 0.00000 0.00000 0.00297 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + (A1G)--V (T1U)--V (T1U)--V (T1U)--V (EG)--V + Eigenvalues -- 0.27311 0.34964 0.34964 0.34964 0.65072 + 1 1 Be 1S -0.15333 0.00000 0.00000 0.00000 0.00000 + 2 2S 1.64790 0.00000 0.00000 0.00000 0.00000 + 3 3S -1.62850 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.15604 0.00000 0.00000 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 1.20482 0.00000 + 6 5PY 0.00000 0.00000 1.20482 0.00000 0.00000 + 7 5PZ 0.00000 1.20482 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 -0.95294 0.00000 + 9 6PY 0.00000 0.00000 -0.95294 0.00000 0.00000 + 10 6PZ 0.00000 -0.95294 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 -0.00721 0.00000 + 12 7PY 0.00000 0.00000 -0.00721 0.00000 0.00000 + 13 7PZ 0.00000 -0.00721 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.99314 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.11697 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + (EG)--V (T2G)--V (T2G)--V (T2G)--V (A1G)--V + Eigenvalues -- 0.65072 0.65072 0.65072 0.65072 8.16530 + 1 1 Be 1S 0.00000 0.00000 0.00000 0.00000 -2.49558 + 2 2S 0.00000 0.00000 0.00000 0.00000 -0.44188 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.23855 + 4 4S 0.00000 0.00000 0.00000 0.00000 2.73035 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 -0.11697 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 1.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 1.00000 0.00000 + 17 8D+2 0.99314 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 1.00000 0.00000 0.00000 0.00000 + 16 17 18 + (T1U)--V (T1U)--V (T1U)--V + Eigenvalues -- 10.01300 10.01300 10.01300 + 1 1 Be 1S 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 + 5 5PX 0.00000 -0.25079 0.00000 + 6 5PY -0.25079 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 -0.25079 + 8 6PX 0.00000 0.12637 0.00000 + 9 6PY 0.12637 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.12637 + 11 7PX 0.00000 1.02162 0.00000 + 12 7PY 1.02162 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 1.02162 + 14 8D 0 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 Be 1S 1.03126 + 2 2S -0.07755 0.23488 + 3 3S -0.11040 0.28115 0.33685 + 4 4S 0.00002 -0.00025 -0.00030 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 5PY 0.00000 + 7 5PZ 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PX 0.00000 + 12 7PY 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 + 16 8D-1 0.00000 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 Be 1S 1.03126 + 2 2S -0.07755 0.23488 + 3 3S -0.11040 0.28115 0.33685 + 4 4S 0.00002 -0.00025 -0.00030 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 5PY 0.00000 + 7 5PZ 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PX 0.00000 + 12 7PY 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 + 16 8D-1 0.00000 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 Be 1S 2.06251 + 2 2S -0.02584 0.46975 + 3 3S -0.03668 0.45974 0.67371 + 4 4S 0.00004 -0.00012 -0.00012 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 5PY 0.00000 + 7 5PZ 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PX 0.00000 + 12 7PY 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 + 16 8D-1 0.00000 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 Be 1S 2.00003 1.00002 1.00002 0.00000 + 2 2S 0.90354 0.45177 0.45177 0.00000 + 3 3S 1.09664 0.54832 0.54832 0.00000 + 4 4S -0.00021 -0.00010 -0.00010 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 + 1 Be 4.000000 + Atomic-Atomic Spin Densities. + 1 + 1 Be 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 Be 0.000000 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 Be 0.000000 0.000000 + Electronic spatial extent (au): = 17.2325 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -7.7261 YY= -7.7261 ZZ= -7.7261 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.0000 YY= 0.0000 ZZ= 0.0000 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -19.7285 YYYY= -19.7285 ZZZZ= -19.7285 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -6.5762 XXZZ= -6.5762 YYZZ= -6.5762 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 0.000000000000D+00 E-N=-3.363318202590D+01 KE= 1.457172996179D+01 + Symmetry AG KE= 1.457172996179D+01 + Symmetry B1G KE= 2.473604662306D-62 + Symmetry B2G KE= 2.993579240887D-62 + Symmetry B3G KE= 2.529236900958D-62 + Symmetry AU KE= 0.000000000000D+00 + Symmetry B1U KE= 0.000000000000D+00 + Symmetry B2U KE= 0.000000000000D+00 + Symmetry B3U KE= 0.000000000000D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1G)--O -4.732543 6.785938 + 2 (A1G)--O -0.309069 0.499927 + 3 (T1U)--V 0.058140 0.224417 + 4 (T1U)--V 0.058140 0.224417 + 5 (T1U)--V 0.058140 0.224417 + 6 (A1G)--V 0.273111 0.767741 + 7 (T1U)--V 0.349640 0.823418 + 8 (T1U)--V 0.349640 0.823418 + 9 (T1U)--V 0.349640 0.823418 + 10 (EG)--V 0.650723 0.833000 + 11 (EG)--V 0.650723 0.833000 + 12 (T2G)--V 0.650723 0.833000 + 13 (T2G)--V 0.650723 0.833000 + 14 (T2G)--V 0.650723 0.833000 + 15 (A1G)--V 8.165302 20.258641 + 16 (T1U)--V 10.013004 15.723414 + 17 (T1U)--V 10.013004 15.723414 + 18 (T1U)--V 10.013004 15.723414 + Total kinetic energy from orbitals= 1.457172996179D+01 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 Be(9) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 Be(9) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Tue Apr 9 11:12:47 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\Gen\Be1\LOOS\09-Apr-2019\0\\#p + ROCCSD(T,FreezeInnerNobleGasCore) GEN pop=full gfprint\\G2\\0,1\Be\\Ve + rsion=ES64L-G09RevD.01\State=1-A1G\HF=-14.5723382\MP2=-14.6299075\MP3= + -14.6430179\PUHF=-14.5723382\PMP2-0=-14.6299075\MP4SDQ=-14.6477045\CCS + D=-14.6515796\CCSD(T)=-14.6518202\RMSD=5.326e-10\PG=OH [O(Be1)]\\@ + + + A people that values its privileges above its principles soon loses both. + -- Dwight D. Eisenhower + Job cpu time: 0 days 0 hours 0 minutes 3.8 seconds. + File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Tue Apr 9 11:12:47 2019. diff --git a/G09/Small_core/Atoms/cvdz/Li.inp b/G09/Small_core/Atoms/cvdz/Li.inp new file mode 100644 index 0000000..61437d7 --- /dev/null +++ b/G09/Small_core/Atoms/cvdz/Li.inp @@ -0,0 +1,42 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) GEN pop=full gfprint + +G2 + +0,2 +Li + +Li 0 +S 8 1.00 + 1469.0000000 0.0007660 + 220.5000000 0.0058920 + 50.2600000 0.0296710 + 14.2400000 0.1091800 + 4.5810000 0.2827890 + 1.5800000 0.4531230 + 0.5640000 0.2747740 + 0.0734500 0.0097510 +S 8 1.00 + 1469.0000000 -0.0001200 + 220.5000000 -0.0009230 + 50.2600000 -0.0046890 + 14.2400000 -0.0176820 + 4.5810000 -0.0489020 + 1.5800000 -0.0960090 + 0.5640000 -0.1363800 + 0.0734500 0.5751020 +S 1 1.00 + 0.0280500 1.0000000 +S 1 1.00 + 0.9060000 1.0000000 +P 3 1.00 + 1.5340000 0.0227840 + 0.2749000 0.1391070 + 0.0736200 0.5003750 +P 1 1.00 + 0.0240300 1.0000000 +P 1 1.00 + 3.2420000 1.0000000 +D 1 1.00 + 0.1239000 1.0000000 +**** + diff --git a/G09/Small_core/Atoms/cvdz/Li.out b/G09/Small_core/Atoms/cvdz/Li.out new file mode 100644 index 0000000..60e9431 --- /dev/null +++ b/G09/Small_core/Atoms/cvdz/Li.out @@ -0,0 +1,904 @@ + Entering Gaussian System, Link 0=g09 + Input=Li.inp + Output=Li.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/44024/Gau-35600.inp" -scrdir="/mnt/beegfs/tmpdir/44024/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 35601. + + 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 + 9-Apr-2019 + ****************************************** + --------------------------------------------------------- + #p ROCCSD(T,FreezeInnerNobleGasCore) GEN pop=full gfprint + --------------------------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=7,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Tue Apr 9 11:12:47 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 2 + Li + + NAtoms= 1 NQM= 1 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 + IAtWgt= 7 + AtmWgt= 7.0160045 + NucSpn= 3 + AtZEff= 0.0000000 + NQMom= -4.0100000 + NMagM= 3.2564240 + AtZNuc= 3.0000000 + Leave Link 101 at Tue Apr 9 11:12:47 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 3 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Stoichiometry Li(2) + Framework group OH[O(Li)] + Deg. of freedom 0 + Full point group OH NOp 48 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 3 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Leave Link 202 at Tue Apr 9 11:12:47 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + General basis read from cards: (5D, 7F) + Centers: 1 + S 8 1.00 + Exponent= 1.4690000000D+03 Coefficients= 7.6600000000D-04 + Exponent= 2.2050000000D+02 Coefficients= 5.8920000000D-03 + Exponent= 5.0260000000D+01 Coefficients= 2.9671000000D-02 + Exponent= 1.4240000000D+01 Coefficients= 1.0918000000D-01 + Exponent= 4.5810000000D+00 Coefficients= 2.8278900000D-01 + Exponent= 1.5800000000D+00 Coefficients= 4.5312300000D-01 + Exponent= 5.6400000000D-01 Coefficients= 2.7477400000D-01 + Exponent= 7.3450000000D-02 Coefficients= 9.7510000000D-03 + S 8 1.00 + Exponent= 1.4690000000D+03 Coefficients= -1.2000000000D-04 + Exponent= 2.2050000000D+02 Coefficients= -9.2300000000D-04 + Exponent= 5.0260000000D+01 Coefficients= -4.6890000000D-03 + Exponent= 1.4240000000D+01 Coefficients= -1.7682000000D-02 + Exponent= 4.5810000000D+00 Coefficients= -4.8902000000D-02 + Exponent= 1.5800000000D+00 Coefficients= -9.6009000000D-02 + Exponent= 5.6400000000D-01 Coefficients= -1.3638000000D-01 + Exponent= 7.3450000000D-02 Coefficients= 5.7510200000D-01 + S 1 1.00 + Exponent= 2.8050000000D-02 Coefficients= 1.0000000000D+00 + S 1 1.00 + Exponent= 9.0600000000D-01 Coefficients= 1.0000000000D+00 + P 3 1.00 + Exponent= 1.5340000000D+00 Coefficients= 2.2784000000D-02 + Exponent= 2.7490000000D-01 Coefficients= 1.3910700000D-01 + Exponent= 7.3620000000D-02 Coefficients= 5.0037500000D-01 + P 1 1.00 + Exponent= 2.4030000000D-02 Coefficients= 1.0000000000D+00 + P 1 1.00 + Exponent= 3.2420000000D+00 Coefficients= 1.0000000000D+00 + D 1 1.00 + Exponent= 1.2390000000D-01 Coefficients= 1.0000000000D+00 + **** + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 3 primitive shells out of 24 were deleted. + AO basis set (Overlap normalization): + Atom Li1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 + 0.1469000000D+04 0.7665304626D-03 + 0.2205000000D+03 0.5896079782D-02 + 0.5026000000D+02 0.2969223791D-01 + 0.1424000000D+02 0.1092653906D+00 + 0.4581000000D+01 0.2830626900D+00 + 0.1580000000D+01 0.4538602439D+00 + 0.5640000000D+00 0.2765436939D+00 + Atom Li1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 + 0.5026000000D+02 -0.7695385461D-04 + 0.1424000000D+02 -0.1087444359D-02 + 0.4581000000D+01 -0.8649382003D-02 + 0.1580000000D+01 -0.4703338032D-01 + 0.5640000000D+00 -0.1754143293D+00 + 0.7345000000D-01 0.1083711467D+01 + Atom Li1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 + 0.2805000000D-01 0.1000000000D+01 + Atom Li1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 + 0.9060000000D+00 0.1000000000D+01 + Atom Li1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 0.000000000000 + 0.1534000000D+01 0.3800398103D-01 + 0.2749000000D+00 0.2320321186D+00 + 0.7362000000D-01 0.8346314085D+00 + Atom Li1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 0.000000000000 + 0.2403000000D-01 0.1000000000D+01 + Atom Li1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.000000000000 + 0.3242000000D+01 0.1000000000D+01 + Atom Li1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.000000000000 + 0.1239000000D+00 0.1000000000D+01 + There are 7 symmetry adapted cartesian basis functions of AG symmetry. + There are 1 symmetry adapted cartesian basis functions of B1G symmetry. + There are 1 symmetry adapted cartesian basis functions of B2G symmetry. + There are 1 symmetry adapted cartesian basis functions of B3G symmetry. + There are 0 symmetry adapted cartesian basis functions of AU symmetry. + There are 3 symmetry adapted cartesian basis functions of B1U symmetry. + There are 3 symmetry adapted cartesian basis functions of B2U symmetry. + There are 3 symmetry adapted cartesian basis functions of B3U symmetry. + There are 6 symmetry adapted basis functions of AG symmetry. + There are 1 symmetry adapted basis functions of B1G symmetry. + There are 1 symmetry adapted basis functions of B2G symmetry. + There are 1 symmetry adapted basis functions of B3G symmetry. + There are 0 symmetry adapted basis functions of AU symmetry. + There are 3 symmetry adapted basis functions of B1U symmetry. + There are 3 symmetry adapted basis functions of B2U symmetry. + There are 3 symmetry adapted basis functions of B3U symmetry. + 18 basis functions, 36 primitive gaussians, 19 cartesian basis functions + 2 alpha electrons 1 beta electrons + nuclear repulsion energy 0.0000000000 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Tue Apr 9 11:12:48 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 18 RedAO= T EigKep= 2.29D-01 NBF= 6 1 1 1 0 3 3 3 + NBsUse= 18 1.00D-06 EigRej= -1.00D+00 NBFU= 6 1 1 1 0 3 3 3 + Leave Link 302 at Tue Apr 9 11:12:48 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Apr 9 11:12:48 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 2.40D-02 ExpMax= 1.47D+03 ExpMxC= 5.03D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -7.38701324956065 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1G) (A1G) + Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2G) + (T2G) (T2G) (EG) (EG) (A1G) (T1U) (T1U) (T1U) + The electronic state of the initial guess is 2-A1G. + Leave Link 401 at Tue Apr 9 11:12:48 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=865331. + IVT= 20557 IEndB= 20557 NGot= 33554432 MDV= 33527168 + LenX= 33527168 LenY= 33526286 + 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= 171 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -7.42989063126614 + DIIS: error= 2.78D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -7.42989063126614 IErMin= 1 ErrMin= 2.78D-02 + ErrMax= 2.78D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.80D-03 BMatP= 4.80D-03 + IDIUse=3 WtCom= 7.22D-01 WtEn= 2.78D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.104 Goal= None Shift= 0.000 + GapD= 0.104 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=4.22D-03 MaxDP=4.80D-02 OVMax= 1.28D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -7.43109766654022 Delta-E= -0.001207035274 Rises=F Damp=T + DIIS: error= 1.45D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -7.43109766654022 IErMin= 2 ErrMin= 1.45D-02 + ErrMax= 1.45D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-03 BMatP= 4.80D-03 + IDIUse=3 WtCom= 8.55D-01 WtEn= 1.45D-01 + Coeff-Com: -0.109D+01 0.209D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.933D+00 0.193D+01 + Gap= 0.087 Goal= None Shift= 0.000 + RMSDP=2.09D-03 MaxDP=2.58D-02 DE=-1.21D-03 OVMax= 1.03D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -7.43240313430237 Delta-E= -0.001305467762 Rises=F Damp=F + DIIS: error= 7.95D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -7.43240313430237 IErMin= 3 ErrMin= 7.95D-04 + ErrMax= 7.95D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.74D-06 BMatP= 1.31D-03 + IDIUse=3 WtCom= 9.92D-01 WtEn= 7.95D-03 + Coeff-Com: -0.449D+00 0.844D+00 0.605D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.445D+00 0.837D+00 0.608D+00 + Gap= 0.087 Goal= None Shift= 0.000 + RMSDP=5.34D-04 MaxDP=9.40D-03 DE=-1.31D-03 OVMax= 4.67D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -7.43241591700051 Delta-E= -0.000012782698 Rises=F Damp=F + DIIS: error= 3.60D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -7.43241591700051 IErMin= 4 ErrMin= 3.60D-04 + ErrMax= 3.60D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.22D-07 BMatP= 3.74D-06 + IDIUse=3 WtCom= 9.96D-01 WtEn= 3.60D-03 + Coeff-Com: -0.855D-01 0.171D+00-0.697D+00 0.161D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.852D-01 0.170D+00-0.695D+00 0.161D+01 + Gap= 0.087 Goal= None Shift= 0.000 + RMSDP=4.25D-04 MaxDP=7.44D-03 DE=-1.28D-05 OVMax= 3.75D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -7.43241972712923 Delta-E= -0.000003810129 Rises=F Damp=F + DIIS: error= 7.10D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -7.43241972712923 IErMin= 5 ErrMin= 7.10D-05 + ErrMax= 7.10D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.79D-08 BMatP= 7.22D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.882D-02 0.171D-01-0.246D-01-0.164D+00 0.118D+01 + Coeff: -0.882D-02 0.171D-01-0.246D-01-0.164D+00 0.118D+01 + Gap= 0.087 Goal= None Shift= 0.000 + RMSDP=9.56D-05 MaxDP=1.68D-03 DE=-3.81D-06 OVMax= 8.45D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -7.43241988225128 Delta-E= -0.000000155122 Rises=F Damp=F + DIIS: error= 6.98D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -7.43241988225128 IErMin= 6 ErrMin= 6.98D-06 + ErrMax= 6.98D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.73D-10 BMatP= 2.79D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.276D-04 0.822D-04-0.256D-02 0.230D-01-0.207D+00 0.119D+01 + Coeff: -0.276D-04 0.822D-04-0.256D-02 0.230D-01-0.207D+00 0.119D+01 + Gap= 0.087 Goal= None Shift= 0.000 + RMSDP=1.05D-05 MaxDP=1.84D-04 DE=-1.55D-07 OVMax= 9.25D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -7.43241988378471 Delta-E= -0.000000001533 Rises=F Damp=F + DIIS: error= 3.61D-08 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -7.43241988378471 IErMin= 7 ErrMin= 3.61D-08 + ErrMax= 3.61D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.74D-15 BMatP= 2.73D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.368D-05-0.705D-05 0.154D-04-0.129D-03 0.267D-02-0.279D-01 + Coeff-Com: 0.103D+01 + Coeff: 0.368D-05-0.705D-05 0.154D-04-0.129D-03 0.267D-02-0.279D-01 + Coeff: 0.103D+01 + Gap= 0.087 Goal= None Shift= 0.000 + RMSDP=6.06D-08 MaxDP=1.07D-06 DE=-1.53D-09 OVMax= 5.36D-07 + + Cycle 8 Pass 1 IDiag 1: + E= -7.43241988378475 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 2.92D-09 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -7.43241988378475 IErMin= 8 ErrMin= 2.92D-09 + ErrMax= 2.92D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.77D-17 BMatP= 7.74D-15 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 8 BigCof= 0.00 CofMax= 10.00 Det= 1.73D-28 + Inversion failed. Reducing to 7 matrices. + Coeff-Com: -0.686D-10-0.281D-06 0.408D-05-0.757D-04 0.114D-02-0.226D-01 + Coeff-Com: 0.102D+01 + Coeff: -0.686D-10-0.281D-06 0.408D-05-0.757D-04 0.114D-02-0.226D-01 + Coeff: 0.102D+01 + Gap= 0.087 Goal= None Shift= 0.000 + RMSDP=4.42D-09 MaxDP=7.77D-08 DE=-4.35D-14 OVMax= 3.91D-08 + + SCF Done: E(ROHF) = -7.43241988378 A.U. after 8 cycles + NFock= 8 Conv=0.44D-08 -V/T= 2.0000 + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + = 0.000000000000E+00 + KE= 7.432129819965D+00 PE=-1.714560217900D+01 EE= 2.281052475247D+00 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7500, after 0.7500 + Leave Link 502 at Tue Apr 9 11:12:49 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 48 NOp2=8 NOpUse= 48 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + Range of M.O.s used for correlation: 1 18 + NBasis= 18 NAE= 2 NBE= 1 NFC= 0 NFV= 0 + NROrb= 18 NOA= 2 NOB= 1 NVA= 16 NVB= 17 + Singles contribution to E2= -0.1451654593D-04 + Leave Link 801 at Tue Apr 9 11:12:49 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 2 LenV= 33384286 + LASXX= 736 LTotXX= 736 LenRXX= 736 + LTotAB= 990 MaxLAS= 6840 LenRXY= 6840 + NonZer= 7704 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 728472 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 2. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 1 LenV= 33384286 + LASXX= 384 LTotXX= 384 LenRXX= 384 + LTotAB= 390 MaxLAS= 3420 LenRXY= 3420 + NonZer= 3852 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 724700 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 1. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.2497394631D-04 E2= -0.1943801550D-03 + alpha-beta T2 = 0.2095810775D-02 E2= -0.2881746202D-01 + beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + ANorm= 0.1001061108D+01 + E2 = -0.2902635872D-01 EUMP2 = -0.74614462425049D+01 + (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 + E(PUHF)= -0.74324198838D+01 E(PMP2)= -0.74614462425D+01 + Leave Link 804 at Tue Apr 9 11:12:49 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=838500. + 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= 171 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + MP4(R+Q)= 0.40696777D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.9053297D-04 conv= 1.00D-05. + RLE energy= -0.0289652800 + E3= -0.40080411D-02 EROMP3= -0.74654542836D+01 + E4(SDQ)= -0.50470378D-03 ROMP4(SDQ)= -0.74659589874D+01 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.28965149E-01 E(Corr)= -7.4613850331 + NORM(A)= 0.10010562D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + Norm of the A-vectors is 8.9604494D-03 conv= 1.00D-05. + RLE energy= -0.0292465195 + DE(Corr)= -0.32964626E-01 E(CORR)= -7.4653845093 Delta=-4.00D-03 + NORM(A)= 0.10010772D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + Norm of the A-vectors is 8.4339624D-03 conv= 1.00D-05. + RLE energy= -0.0302001629 + DE(Corr)= -0.33003142E-01 E(CORR)= -7.4654230260 Delta=-3.85D-05 + NORM(A)= 0.10011508D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + Norm of the A-vectors is 6.5948778D-03 conv= 1.00D-05. + RLE energy= -0.0357937843 + DE(Corr)= -0.33134302E-01 E(CORR)= -7.4655541862 Delta=-1.31D-04 + NORM(A)= 0.10016380D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + Norm of the A-vectors is 4.2200953D-03 conv= 1.00D-05. + RLE energy= -0.0342190811 + DE(Corr)= -0.33900698E-01 E(CORR)= -7.4663205821 Delta=-7.66D-04 + NORM(A)= 0.10014917D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + Norm of the A-vectors is 1.1932565D-03 conv= 1.00D-05. + RLE energy= -0.0336008680 + DE(Corr)= -0.33685447E-01 E(CORR)= -7.4661053306 Delta= 2.15D-04 + NORM(A)= 0.10014362D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + Norm of the A-vectors is 9.0593748D-07 conv= 1.00D-05. + RLE energy= -0.0336008662 + DE(Corr)= -0.33600852E-01 E(CORR)= -7.4660207358 Delta= 8.46D-05 + NORM(A)= 0.10014362D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + Norm of the A-vectors is 1.9018977D-07 conv= 1.00D-05. + RLE energy= -0.0336008515 + DE(Corr)= -0.33600852E-01 E(CORR)= -7.4660207354 Delta= 4.44D-10 + NORM(A)= 0.10014362D+01 + CI/CC converged in 8 iterations to DelEn= 4.44D-10 Conv= 1.00D-07 ErrA1= 1.90D-07 Conv= 1.00D-05 + Largest amplitude= 3.28D-02 + Time for triples= 0.13 seconds. + T4(CCSD)= -0.37491871D-05 + T5(CCSD)= 0.11847014D-07 + CCSD(T)= -0.74660244727D+01 + Discarding MO integrals. + Leave Link 913 at Tue Apr 9 11:12:52 2019, MaxMem= 33554432 cpu: 0.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1G) (A1G) + Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG) + (EG) (T2G) (T2G) (T2G) (A1G) (T1U) (T1U) (T1U) + The electronic state is 2-A1G. + Alpha occ. eigenvalues -- -2.48468 -0.19631 + Alpha virt. eigenvalues -- 0.02439 0.02439 0.02439 0.12175 0.15703 + Alpha virt. eigenvalues -- 0.15703 0.15703 0.34905 0.34905 0.34905 + Alpha virt. eigenvalues -- 0.34905 0.34905 4.02051 5.56576 5.56576 + Alpha virt. eigenvalues -- 5.56576 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1G)--O (A1G)--O (T1U)--V (T1U)--V (T1U)--V + Eigenvalues -- -2.48468 -0.19631 0.02439 0.02439 0.02439 + 1 1 Li 1S 0.99927 -0.15657 0.00000 0.00000 0.00000 + 2 2S 0.00900 0.53072 0.00000 0.00000 0.00000 + 3 3S -0.00318 0.51762 0.00000 0.00000 0.00000 + 4 4S 0.00004 0.00003 0.00000 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.15746 + 6 5PY 0.00000 0.00000 0.15746 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.15746 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.89370 + 9 6PY 0.00000 0.00000 0.89370 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.89370 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00238 + 12 7PY 0.00000 0.00000 0.00238 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00238 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + (A1G)--V (T1U)--V (T1U)--V (T1U)--V (EG)--V + Eigenvalues -- 0.12175 0.15703 0.15703 0.15703 0.34905 + 1 1 Li 1S 0.11801 0.00000 0.00000 0.00000 0.00000 + 2 2S -1.86852 0.00000 0.00000 0.00000 0.00000 + 3 3S 1.89382 0.00000 0.00000 0.00000 0.00000 + 4 4S -0.18624 0.00000 0.00000 0.00000 0.00000 + 5 5PX 0.00000 0.00000 1.27440 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 1.27440 0.00000 + 7 5PZ 0.00000 1.27440 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 -0.92154 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 -0.92154 0.00000 + 10 6PZ 0.00000 -0.92154 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 -0.00541 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 -0.00541 0.00000 + 13 7PZ 0.00000 -0.00541 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 1.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 -0.00194 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + (EG)--V (T2G)--V (T2G)--V (T2G)--V (A1G)--V + Eigenvalues -- 0.34905 0.34905 0.34905 0.34905 4.02051 + 1 1 Li 1S 0.00000 0.00000 0.00000 0.00000 -2.28983 + 2 2S 0.00000 0.00000 0.00000 0.00000 -0.42407 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.24378 + 4 4S 0.00000 0.00000 0.00000 0.00000 2.52122 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00194 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 1.00000 0.00000 + 16 8D-1 0.00000 1.00000 0.00000 0.00000 0.00000 + 17 8D+2 1.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 1.00000 0.00000 0.00000 + 16 17 18 + (T1U)--V (T1U)--V (T1U)--V + Eigenvalues -- 5.56576 5.56576 5.56576 + 1 1 Li 1S 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 + 5 5PX 0.00000 0.00000 -0.18128 + 6 5PY 0.00000 -0.18128 0.00000 + 7 5PZ -0.18128 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.09840 + 9 6PY 0.00000 0.09840 0.00000 + 10 6PZ 0.09840 0.00000 0.00000 + 11 7PX 0.00000 0.00000 1.01070 + 12 7PY 0.00000 1.01070 0.00000 + 13 7PZ 1.01070 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 Li 1S 1.02306 + 2 2S -0.07411 0.28174 + 3 3S -0.08423 0.27468 0.26794 + 4 4S 0.00004 0.00002 0.00002 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 5PY 0.00000 + 7 5PZ 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PX 0.00000 + 12 7PY 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 + 16 8D-1 0.00000 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 Li 1S 0.99854 + 2 2S 0.00899 0.00008 + 3 3S -0.00318 -0.00003 0.00001 + 4 4S 0.00004 0.00000 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 5PY 0.00000 + 7 5PZ 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PX 0.00000 + 12 7PY 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 + 16 8D-1 0.00000 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 Li 1S 2.02160 + 2 2S -0.00849 0.28182 + 3 3S -0.01381 0.23653 0.26795 + 4 4S 0.00007 0.00000 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 5PY 0.00000 + 7 5PZ 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PX 0.00000 + 12 7PY 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 + 16 8D-1 0.00000 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 Li 1S 1.99937 1.00012 0.99925 0.00087 + 2 2S 0.50987 0.50864 0.00123 0.50741 + 3 3S 0.49068 0.49120 -0.00052 0.49171 + 4 4S 0.00008 0.00004 0.00004 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 + 1 Li 3.000000 + Atomic-Atomic Spin Densities. + 1 + 1 Li 1.000000 + Mulliken charges and spin densities: + 1 2 + 1 Li 0.000000 1.000000 + Sum of Mulliken charges = 0.00000 1.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 Li 0.000000 1.000000 + Electronic spatial extent (au): = 18.5968 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -8.3378 YY= -8.3378 ZZ= -8.3378 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.0000 YY= 0.0000 ZZ= 0.0000 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -42.1832 YYYY= -42.1832 ZZZZ= -42.1832 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -14.0611 XXZZ= -14.0611 YYZZ= -14.0611 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 0.000000000000D+00 E-N=-1.714560216058D+01 KE= 7.432129819965D+00 + Symmetry AG KE= 7.432129819965D+00 + Symmetry B1G KE= 5.717686610001D-63 + Symmetry B2G KE= 7.068189883996D-63 + Symmetry B3G KE= 4.556482347556D-63 + Symmetry AU KE= 0.000000000000D+00 + Symmetry B1U KE= 0.000000000000D+00 + Symmetry B2U KE= 0.000000000000D+00 + Symmetry B3U KE= 0.000000000000D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1G)--O -2.484682 3.611604 + 2 (A1G)--O -0.196306 0.208923 + 3 (T1U)--V 0.024392 0.070681 + 4 (T1U)--V 0.024392 0.070681 + 5 (T1U)--V 0.024392 0.070681 + 6 (A1G)--V 0.121751 0.287713 + 7 (T1U)--V 0.157035 0.318123 + 8 (T1U)--V 0.157035 0.318123 + 9 (T1U)--V 0.157035 0.318123 + 10 (EG)--V 0.349052 0.433650 + 11 (EG)--V 0.349052 0.433650 + 12 (T2G)--V 0.349052 0.433650 + 13 (T2G)--V 0.349052 0.433650 + 14 (T2G)--V 0.349052 0.433650 + 15 (A1G)--V 4.020514 9.854872 + 16 (T1U)--V 5.565760 8.197385 + 17 (T1U)--V 5.565760 8.197385 + 18 (T1U)--V 5.565760 8.197385 + Total kinetic energy from orbitals= 7.641052344302D+00 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 Li(7) 0.15933 276.79433 98.76709 92.32865 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 Li(7) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Tue Apr 9 11:12:52 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\Gen\Li1(2)\LOOS\09-Apr-2019\0\\ + #p ROCCSD(T,FreezeInnerNobleGasCore) GEN pop=full gfprint\\G2\\0,2\Li\ + \Version=ES64L-G09RevD.01\State=2-A1G\HF=-7.4324199\MP2=-7.4614462\MP3 + =-7.4654543\PUHF=-7.4324199\PMP2-0=-7.4614462\MP4SDQ=-7.465959\CCSD=-7 + .4660207\CCSD(T)=-7.4660245\RMSD=4.417e-09\PG=OH [O(Li1)]\\@ + + + NATURE WILL TELL YOU A DIRECT LIE IF SHE CAN. + + -- CHARLES DARWIN + Job cpu time: 0 days 0 hours 0 minutes 2.0 seconds. + File lengths (MBytes): RWF= 48 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Tue Apr 9 11:12:52 2019. diff --git a/G09/Small_core/Atoms/cvdz/Na.inp b/G09/Small_core/Atoms/cvdz/Na.inp new file mode 100644 index 0000000..2181965 --- /dev/null +++ b/G09/Small_core/Atoms/cvdz/Na.inp @@ -0,0 +1,74 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) GEN pop=full gfprint + +G2 + +0,2 +Na + +Na 0 +S 11 1.00 + 31700.0000000 0.458878D-03 + 4755.0000000 0.355070D-02 + 1082.0000000 0.182618D-01 + 306.4000000 0.716650D-01 + 99.5300000 0.212346D+00 + 35.4200000 0.416203D+00 + 13.3000000 0.373020D+00 + 4.3920000 0.625054D-01 + 1.6760000 -0.624532D-02 + 0.5889000 0.243374D-02 + 0.0564000 -0.442381D-03 +S 11 1.00 + 31700.0000000 -0.112162D-03 + 4755.0000000 -0.868512D-03 + 1082.0000000 -0.451330D-02 + 306.4000000 -0.181436D-01 + 99.5300000 -0.580799D-01 + 35.4200000 -0.137653D+00 + 13.3000000 -0.193908D+00 + 4.3920000 0.858009D-01 + 1.6760000 0.604419D+00 + 0.5889000 0.441719D+00 + 0.0564000 0.130547D-01 +S 11 1.00 + 31700.0000000 0.170160D-04 + 4755.0000000 0.130693D-03 + 1082.0000000 0.687784D-03 + 306.4000000 0.272359D-02 + 99.5300000 0.895529D-02 + 35.4200000 0.207832D-01 + 13.3000000 0.319380D-01 + 4.3920000 -0.191368D-01 + 1.6760000 -0.102595D+00 + 0.5889000 -0.198945D+00 + 0.0564000 0.655952D+00 +S 1 1.00 + 0.0230700 1.0000000 +S 1 1.00 + 0.7040000 1.0000000 +P 7 1.00 + 138.1000000 0.579641D-02 + 32.2400000 0.415756D-01 + 9.9850000 0.162873D+00 + 3.4840000 0.359401D+00 + 1.2310000 0.449988D+00 + 0.4177000 0.227507D+00 + 0.0651300 0.808247D-02 +P 7 1.00 + 138.1000000 -0.581531D-03 + 32.2400000 -0.407306D-02 + 9.9850000 -0.167937D-01 + 3.4840000 -0.353268D-01 + 1.2310000 -0.521971D-01 + 0.4177000 -0.168359D-01 + 0.0651300 0.434613D+00 +P 1 1.00 + 0.0205300 1.0000000 +P 1 1.00 + 0.7610000 1.0000000 +D 1 1.00 + 0.0973000 1.0000000 +D 1 1.00 + 2.9490000 1.0000000 +**** + diff --git a/G09/Small_core/Atoms/cvdz/Na.out b/G09/Small_core/Atoms/cvdz/Na.out new file mode 100644 index 0000000..22f9206 --- /dev/null +++ b/G09/Small_core/Atoms/cvdz/Na.out @@ -0,0 +1,1249 @@ + Entering Gaussian System, Link 0=g09 + Input=Na.inp + Output=Na.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/44024/Gau-35602.inp" -scrdir="/mnt/beegfs/tmpdir/44024/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 35603. + + 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 + 9-Apr-2019 + ****************************************** + --------------------------------------------------------- + #p ROCCSD(T,FreezeInnerNobleGasCore) GEN pop=full gfprint + --------------------------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=7,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Tue Apr 9 11:12:52 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 2 + Na + + NAtoms= 1 NQM= 1 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 + IAtWgt= 23 + AtmWgt= 22.9897697 + NucSpn= 3 + AtZEff= 0.0000000 + NQMom= 10.4000000 + NMagM= 2.2175200 + AtZNuc= 11.0000000 + Leave Link 101 at Tue Apr 9 11:12:52 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 11 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Stoichiometry Na(2) + Framework group OH[O(Na)] + Deg. of freedom 0 + Full point group OH NOp 48 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 11 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Leave Link 202 at Tue Apr 9 11:12:52 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + General basis read from cards: (5D, 7F) + Centers: 1 + S 11 1.00 + Exponent= 3.1700000000D+04 Coefficients= 4.5887800000D-04 + Exponent= 4.7550000000D+03 Coefficients= 3.5507000000D-03 + Exponent= 1.0820000000D+03 Coefficients= 1.8261800000D-02 + Exponent= 3.0640000000D+02 Coefficients= 7.1665000000D-02 + Exponent= 9.9530000000D+01 Coefficients= 2.1234600000D-01 + Exponent= 3.5420000000D+01 Coefficients= 4.1620300000D-01 + Exponent= 1.3300000000D+01 Coefficients= 3.7302000000D-01 + Exponent= 4.3920000000D+00 Coefficients= 6.2505400000D-02 + Exponent= 1.6760000000D+00 Coefficients= -6.2453200000D-03 + Exponent= 5.8890000000D-01 Coefficients= 2.4337400000D-03 + Exponent= 5.6400000000D-02 Coefficients= -4.4238100000D-04 + S 11 1.00 + Exponent= 3.1700000000D+04 Coefficients= -1.1216200000D-04 + Exponent= 4.7550000000D+03 Coefficients= -8.6851200000D-04 + Exponent= 1.0820000000D+03 Coefficients= -4.5133000000D-03 + Exponent= 3.0640000000D+02 Coefficients= -1.8143600000D-02 + Exponent= 9.9530000000D+01 Coefficients= -5.8079900000D-02 + Exponent= 3.5420000000D+01 Coefficients= -1.3765300000D-01 + Exponent= 1.3300000000D+01 Coefficients= -1.9390800000D-01 + Exponent= 4.3920000000D+00 Coefficients= 8.5800900000D-02 + Exponent= 1.6760000000D+00 Coefficients= 6.0441900000D-01 + Exponent= 5.8890000000D-01 Coefficients= 4.4171900000D-01 + Exponent= 5.6400000000D-02 Coefficients= 1.3054700000D-02 + S 11 1.00 + Exponent= 3.1700000000D+04 Coefficients= 1.7016000000D-05 + Exponent= 4.7550000000D+03 Coefficients= 1.3069300000D-04 + Exponent= 1.0820000000D+03 Coefficients= 6.8778400000D-04 + Exponent= 3.0640000000D+02 Coefficients= 2.7235900000D-03 + Exponent= 9.9530000000D+01 Coefficients= 8.9552900000D-03 + Exponent= 3.5420000000D+01 Coefficients= 2.0783200000D-02 + Exponent= 1.3300000000D+01 Coefficients= 3.1938000000D-02 + Exponent= 4.3920000000D+00 Coefficients= -1.9136800000D-02 + Exponent= 1.6760000000D+00 Coefficients= -1.0259500000D-01 + Exponent= 5.8890000000D-01 Coefficients= -1.9894500000D-01 + Exponent= 5.6400000000D-02 Coefficients= 6.5595200000D-01 + S 1 1.00 + Exponent= 2.3070000000D-02 Coefficients= 1.0000000000D+00 + S 1 1.00 + Exponent= 7.0400000000D-01 Coefficients= 1.0000000000D+00 + P 7 1.00 + Exponent= 1.3810000000D+02 Coefficients= 5.7964100000D-03 + Exponent= 3.2240000000D+01 Coefficients= 4.1575600000D-02 + Exponent= 9.9850000000D+00 Coefficients= 1.6287300000D-01 + Exponent= 3.4840000000D+00 Coefficients= 3.5940100000D-01 + Exponent= 1.2310000000D+00 Coefficients= 4.4998800000D-01 + Exponent= 4.1770000000D-01 Coefficients= 2.2750700000D-01 + Exponent= 6.5130000000D-02 Coefficients= 8.0824700000D-03 + P 7 1.00 + Exponent= 1.3810000000D+02 Coefficients= -5.8153100000D-04 + Exponent= 3.2240000000D+01 Coefficients= -4.0730600000D-03 + Exponent= 9.9850000000D+00 Coefficients= -1.6793700000D-02 + Exponent= 3.4840000000D+00 Coefficients= -3.5326800000D-02 + Exponent= 1.2310000000D+00 Coefficients= -5.2197100000D-02 + Exponent= 4.1770000000D-01 Coefficients= -1.6835900000D-02 + Exponent= 6.5130000000D-02 Coefficients= 4.3461300000D-01 + P 1 1.00 + Exponent= 2.0530000000D-02 Coefficients= 1.0000000000D+00 + P 1 1.00 + Exponent= 7.6100000000D-01 Coefficients= 1.0000000000D+00 + D 1 1.00 + Exponent= 9.7300000000D-02 Coefficients= 1.0000000000D+00 + D 1 1.00 + Exponent= 2.9490000000D+00 Coefficients= 1.0000000000D+00 + **** + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 10 primitive shells out of 53 were deleted. + AO basis set (Overlap normalization): + Atom Na1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 + 0.3170000000D+05 0.4576968739D-03 + 0.4755000000D+04 0.3541553722D-02 + 0.1082000000D+04 0.1821428338D-01 + 0.3064000000D+03 0.7147404359D-01 + 0.9953000000D+02 0.2117356273D+00 + 0.3542000000D+02 0.4147602122D+00 + 0.1330000000D+02 0.3709987233D+00 + 0.4392000000D+01 0.6338688302D-01 + 0.5889000000D+00 0.6939680803D-02 + Atom Na1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 + 0.1082000000D+04 -0.4526150790D-04 + 0.3064000000D+03 -0.5966383369D-03 + 0.9953000000D+02 -0.5970014817D-02 + 0.3542000000D+02 -0.3483655995D-01 + 0.1330000000D+02 -0.9981709905D-01 + 0.4392000000D+01 0.9835167592D-01 + 0.1676000000D+01 0.5860734427D+00 + 0.5889000000D+00 0.4323455809D+00 + Atom Na1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 + 0.1082000000D+04 0.1131296858D-04 + 0.3064000000D+03 -0.4558907345D-04 + 0.3542000000D+02 -0.1922093388D-02 + 0.1330000000D+02 -0.1365091354D-02 + 0.4392000000D+01 -0.4329042791D-02 + 0.1676000000D+01 0.1538630902D-01 + 0.5889000000D+00 -0.1890802127D+00 + 0.5640000000D-01 0.1064412228D+01 + Atom Na1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 + 0.2307000000D-01 0.1000000000D+01 + Atom Na1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000 + 0.7040000000D+00 0.1000000000D+01 + Atom Na1 Shell 6 P 6 bf 6 - 8 0.000000000000 0.000000000000 0.000000000000 + 0.1381000000D+03 0.5803313987D-02 + 0.3224000000D+02 0.4162329754D-01 + 0.9985000000D+01 0.1630754189D+00 + 0.3484000000D+01 0.3598154996D+00 + 0.1231000000D+01 0.4506550210D+00 + 0.4177000000D+00 0.2276666773D+00 + Atom Na1 Shell 7 P 6 bf 9 - 11 0.000000000000 0.000000000000 0.000000000000 + 0.3224000000D+02 0.2244409400D-03 + 0.9985000000D+01 -0.1037541740D-02 + 0.3484000000D+01 0.1672012306D-02 + 0.1231000000D+01 -0.1614034108D-01 + 0.4177000000D+00 0.1370817258D-01 + 0.6513000000D-01 0.9966411495D+00 + Atom Na1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.000000000000 + 0.2053000000D-01 0.1000000000D+01 + Atom Na1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.000000000000 + 0.7610000000D+00 0.1000000000D+01 + Atom Na1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.000000000000 + 0.9730000000D-01 0.1000000000D+01 + Atom Na1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.000000000000 + 0.2949000000D+01 0.1000000000D+01 + There are 11 symmetry adapted cartesian basis functions of AG symmetry. + There are 2 symmetry adapted cartesian basis functions of B1G symmetry. + There are 2 symmetry adapted cartesian basis functions of B2G symmetry. + There are 2 symmetry adapted cartesian basis functions of B3G symmetry. + There are 0 symmetry adapted cartesian basis functions of AU symmetry. + There are 4 symmetry adapted cartesian basis functions of B1U symmetry. + There are 4 symmetry adapted cartesian basis functions of B2U symmetry. + There are 4 symmetry adapted cartesian basis functions of B3U symmetry. + There are 9 symmetry adapted basis functions of AG symmetry. + There are 2 symmetry adapted basis functions of B1G symmetry. + There are 2 symmetry adapted basis functions of B2G symmetry. + There are 2 symmetry adapted basis functions of B3G symmetry. + There are 0 symmetry adapted basis functions of AU symmetry. + There are 4 symmetry adapted basis functions of B1U symmetry. + There are 4 symmetry adapted basis functions of B2U symmetry. + There are 4 symmetry adapted basis functions of B3U symmetry. + 27 basis functions, 81 primitive gaussians, 29 cartesian basis functions + 6 alpha electrons 5 beta electrons + nuclear repulsion energy 0.0000000000 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Tue Apr 9 11:12:52 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 27 RedAO= T EigKep= 9.69D-02 NBF= 9 2 2 2 0 4 4 4 + NBsUse= 27 1.00D-06 EigRej= -1.00D+00 NBFU= 9 2 2 2 0 4 4 4 + Leave Link 302 at Tue Apr 9 11:12:53 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Apr 9 11:12:53 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 2.05D-02 ExpMax= 3.17D+04 ExpMxC= 1.08D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -161.627586859592 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) + Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2G) + (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) + (EG) (T2G) (T2G) (EG) (T2G) + The electronic state of the initial guess is 2-A1G. + Leave Link 401 at Tue Apr 9 11:12:53 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=938796. + IVT= 22006 IEndB= 22006 NGot= 33554432 MDV= 33508436 + LenX= 33508436 LenY= 33507154 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 378 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -161.844360295053 + DIIS: error= 8.85D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -161.844360295053 IErMin= 1 ErrMin= 8.85D-02 + ErrMax= 8.85D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.99D-02 BMatP= 3.99D-02 + IDIUse=3 WtCom= 1.15D-01 WtEn= 8.85D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.092 Goal= None Shift= 0.000 + GapD= 0.092 DampG=0.500 DampE=0.500 DampFc=0.2500 IDamp=-1. + Damping current iteration by 2.50D-01 + RMSDP=6.59D-03 MaxDP=1.28D-01 OVMax= 1.74D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -161.846567348261 Delta-E= -0.002207053208 Rises=F Damp=T + DIIS: error= 6.58D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -161.846567348261 IErMin= 2 ErrMin= 6.58D-02 + ErrMax= 6.58D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.16D-02 BMatP= 3.99D-02 + IDIUse=3 WtCom= 3.42D-01 WtEn= 6.58D-01 + Coeff-Com: -0.267D+01 0.367D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.915D+00 0.191D+01 + Gap= 0.081 Goal= None Shift= 0.000 + RMSDP=4.65D-03 MaxDP=9.21D-02 DE=-2.21D-03 OVMax= 4.10D-03 + + Cycle 3 Pass 1 IDiag 1: + E= -161.852915562812 Delta-E= -0.006348214551 Rises=F Damp=F + DIIS: error= 3.36D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -161.852915562812 IErMin= 3 ErrMin= 3.36D-03 + ErrMax= 3.36D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-04 BMatP= 2.16D-02 + IDIUse=3 WtCom= 9.66D-01 WtEn= 3.36D-02 + Coeff-Com: 0.187D+01-0.253D+01 0.166D+01 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.181D+01-0.244D+01 0.164D+01 + Gap= 0.080 Goal= None Shift= 0.000 + RMSDP=2.08D-03 MaxDP=5.89D-02 DE=-6.35D-03 OVMax= 2.45D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -161.853014402172 Delta-E= -0.000098839360 Rises=F Damp=F + DIIS: error= 5.24D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -161.853014402172 IErMin= 4 ErrMin= 5.24D-04 + ErrMax= 5.24D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.19D-06 BMatP= 2.13D-04 + IDIUse=3 WtCom= 9.95D-01 WtEn= 5.24D-03 + Coeff-Com: 0.369D+00-0.498D+00 0.323D+00 0.807D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.367D+00-0.496D+00 0.321D+00 0.808D+00 + Gap= 0.081 Goal= None Shift= 0.000 + RMSDP=6.06D-04 MaxDP=1.74D-02 DE=-9.88D-05 OVMax= 7.35D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -161.853029570690 Delta-E= -0.000015168518 Rises=F Damp=F + DIIS: error= 1.55D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -161.853029570690 IErMin= 5 ErrMin= 1.55D-04 + ErrMax= 1.55D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.03D-07 BMatP= 3.19D-06 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.55D-03 + Coeff-Com: 0.754D-01-0.101D+00 0.502D-01-0.275D+00 0.125D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.753D-01-0.101D+00 0.501D-01-0.274D+00 0.125D+01 + Gap= 0.081 Goal= None Shift= 0.000 + RMSDP=1.95D-04 MaxDP=5.62D-03 DE=-1.52D-05 OVMax= 2.35D-03 + + Cycle 6 Pass 1 IDiag 1: + E= -161.853030855353 Delta-E= -0.000001284663 Rises=F Damp=F + DIIS: error= 2.78D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -161.853030855353 IErMin= 6 ErrMin= 2.78D-05 + ErrMax= 2.78D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-08 BMatP= 3.03D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.959D-02 0.127D-01-0.290D-02 0.444D-01-0.425D+00 0.138D+01 + Coeff: -0.959D-02 0.127D-01-0.290D-02 0.444D-01-0.425D+00 0.138D+01 + Gap= 0.081 Goal= None Shift= 0.000 + RMSDP=4.85D-05 MaxDP=1.40D-03 DE=-1.28D-06 OVMax= 5.84D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -161.853030899016 Delta-E= -0.000000043662 Rises=F Damp=F + DIIS: error= 3.58D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -161.853030899016 IErMin= 7 ErrMin= 3.58D-06 + ErrMax= 3.58D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-10 BMatP= 1.04D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.266D-03 0.366D-03-0.694D-03-0.121D-02 0.411D-01-0.941D-01 + Coeff-Com: 0.105D+01 + Coeff: -0.266D-03 0.366D-03-0.694D-03-0.121D-02 0.411D-01-0.941D-01 + Coeff: 0.105D+01 + Gap= 0.081 Goal= None Shift= 0.000 + RMSDP=5.15D-06 MaxDP=1.49D-04 DE=-4.37D-08 OVMax= 6.21D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -161.853030899679 Delta-E= -0.000000000664 Rises=F Damp=F + DIIS: error= 1.07D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -161.853030899679 IErMin= 8 ErrMin= 1.07D-07 + ErrMax= 1.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-13 BMatP= 1.49D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.116D-04-0.164D-04 0.481D-04 0.122D-03-0.346D-02 0.987D-02 + Coeff-Com: -0.994D-01 0.109D+01 + Coeff: 0.116D-04-0.164D-04 0.481D-04 0.122D-03-0.346D-02 0.987D-02 + Coeff: -0.994D-01 0.109D+01 + Gap= 0.081 Goal= None Shift= 0.000 + RMSDP=1.66D-07 MaxDP=4.81D-06 DE=-6.64D-10 OVMax= 2.00D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -161.853030899680 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 4.68D-09 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -161.853030899680 IErMin= 9 ErrMin= 4.68D-09 + ErrMax= 4.68D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.71D-16 BMatP= 1.36D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.121D-06-0.150D-06-0.416D-06-0.212D-05 0.482D-04-0.251D-03 + Coeff-Com: 0.209D-02-0.281D-01 0.103D+01 + Coeff: 0.121D-06-0.150D-06-0.416D-06-0.212D-05 0.482D-04-0.251D-03 + Coeff: 0.209D-02-0.281D-01 0.103D+01 + Gap= 0.081 Goal= None Shift= 0.000 + RMSDP=7.08D-09 MaxDP=2.05D-07 DE=-4.26D-13 OVMax= 8.53D-08 + + SCF Done: E(ROHF) = -161.853030900 A.U. after 9 cycles + NFock= 9 Conv=0.71D-08 -V/T= 2.0001 + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + = 0.000000000000E+00 + KE= 1.618312138313D+02 PE=-3.896903666402D+02 EE= 6.600612190923D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7500, after 0.7500 + Leave Link 502 at Tue Apr 9 11:12:53 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 48 NOp2=8 NOpUse= 48 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + ExpMin= 2.05D-02 ExpMax= 3.17D+04 ExpMxC= 1.08D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + DSYEVD-2 returned Info= 83 IAlg= 4 N= 27 NDim= 27 NE2= 1242540 trying DSYEV. + Largest valence mixing into a core orbital is 3.56D-05 + Largest core mixing into a valence orbital is 1.38D-05 + Largest valence mixing into a core orbital is 3.55D-05 + Largest core mixing into a valence orbital is 1.37D-05 + Range of M.O.s used for correlation: 2 27 + NBasis= 27 NAE= 6 NBE= 5 NFC= 1 NFV= 0 + NROrb= 26 NOA= 5 NOB= 4 NVA= 21 NVB= 22 + Singles contribution to E2= -0.2849621646D-04 + Leave Link 801 at Tue Apr 9 11:12:54 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 5 LenV= 33364433 + LASXX= 4852 LTotXX= 4852 LenRXX= 4852 + LTotAB= 5949 MaxLAS= 56550 LenRXY= 56550 + NonZer= 62010 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 782298 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 5. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 4 LenV= 33364433 + LASXX= 3994 LTotXX= 3994 LenRXX= 45240 + LTotAB= 3093 MaxLAS= 45240 LenRXY= 3093 + NonZer= 49608 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 769229 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.2556465482D-02 E2= -0.2608806442D-01 + alpha-beta T2 = 0.1284160931D-01 E2= -0.1346368277D+00 + beta-beta T2 = 0.2389896548D-02 E2= -0.2518214772D-01 + ANorm= 0.1008862462D+01 + E2 = -0.1859355360D+00 EUMP2 = -0.16203896643571D+03 + (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 + E(PUHF)= -0.16185303090D+03 E(PMP2)= -0.16203896644D+03 + Leave Link 804 at Tue Apr 9 11:12:54 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 1 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=896928. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 378 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + MP4(R+Q)= 0.39317211D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 3.8161664D-03 conv= 1.00D-05. + RLE energy= -0.1855374632 + E3= -0.35335530D-02 EROMP3= -0.16204249999D+03 + E4(SDQ)= -0.73854140D-03 ROMP4(SDQ)= -0.16204323853D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.18553661 E(Corr)= -162.03856751 + NORM(A)= 0.10088297D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 5.8225086D-02 conv= 1.00D-05. + RLE energy= -0.1858150244 + DE(Corr)= -0.18902678 E(CORR)= -162.04205768 Delta=-3.49D-03 + NORM(A)= 0.10088468D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 5.4288727D-02 conv= 1.00D-05. + RLE energy= -0.1891653374 + DE(Corr)= -0.18910576 E(CORR)= -162.04213666 Delta=-7.90D-05 + NORM(A)= 0.10092077D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 1.4082046D-02 conv= 1.00D-05. + RLE energy= -0.1931668614 + DE(Corr)= -0.18992782 E(CORR)= -162.04295872 Delta=-8.22D-04 + NORM(A)= 0.10098934D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 3.6862707D-02 conv= 1.00D-05. + RLE energy= -0.1899226940 + DE(Corr)= -0.19097308 E(CORR)= -162.04400398 Delta=-1.05D-03 + NORM(A)= 0.10093324D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 3.7588003D-03 conv= 1.00D-05. + RLE energy= -0.1902181953 + DE(Corr)= -0.19014192 E(CORR)= -162.04317282 Delta= 8.31D-04 + NORM(A)= 0.10093798D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 5.1831449D-05 conv= 1.00D-05. + RLE energy= -0.1902187540 + DE(Corr)= -0.19021902 E(CORR)= -162.04324992 Delta=-7.71D-05 + NORM(A)= 0.10093804D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 8.2335497D-06 conv= 1.00D-05. + RLE energy= -0.1902188433 + DE(Corr)= -0.19021890 E(CORR)= -162.04324980 Delta= 1.26D-07 + NORM(A)= 0.10093804D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 2.8029943D-06 conv= 1.00D-05. + RLE energy= -0.1902188509 + DE(Corr)= -0.19021885 E(CORR)= -162.04324975 Delta= 5.24D-08 + NORM(A)= 0.10093804D+01 + CI/CC converged in 9 iterations to DelEn= 5.24D-08 Conv= 1.00D-07 ErrA1= 2.80D-06 Conv= 1.00D-05 + Largest amplitude= 2.93D-02 + Time for triples= 4.14 seconds. + T4(CCSD)= -0.50575918D-03 + T5(CCSD)= 0.42106751D-04 + CCSD(T)= -0.16204371340D+03 + Discarding MO integrals. + Leave Link 913 at Tue Apr 9 11:13:26 2019, MaxMem= 33554432 cpu: 6.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) + Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG) + (T2G) (T2G) (T2G) (EG) (T1U) (T1U) (T1U) (A1G) + (EG) (EG) (T2G) (T2G) (T2G) + The electronic state is 2-A1G. + Alpha occ. eigenvalues -- -40.48174 -2.80118 -1.51983 -1.51983 -1.51983 + Alpha occ. eigenvalues -- -0.18208 + Alpha virt. eigenvalues -- 0.02374 0.02374 0.02374 0.09588 0.14595 + Alpha virt. eigenvalues -- 0.14595 0.14595 0.26540 0.26540 0.26540 + Alpha virt. eigenvalues -- 0.26540 0.26540 2.83301 2.83301 2.83301 + Alpha virt. eigenvalues -- 3.12403 6.33009 6.33009 6.33009 6.33009 + Alpha virt. eigenvalues -- 6.33009 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1G)--O (A1G)--O (T1U)--O (T1U)--O 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0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 9PY 0.00000 + 17 9PZ 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 10D+2 0.00000 + 22 10D-2 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 + 26 11D+2 0.00000 + 27 11D-2 0.00000 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 Na 1S 1.99999 1.00000 0.99999 0.00000 + 2 2S 1.99896 1.00008 0.99888 0.00120 + 3 3S 0.59926 0.59708 0.00218 0.59491 + 4 4S 0.40181 0.40280 -0.00098 0.40378 + 5 5S -0.00003 0.00004 -0.00007 0.00011 + 6 6PX 1.99662 0.99831 0.99831 0.00000 + 7 6PY 1.99662 0.99831 0.99831 0.00000 + 8 6PZ 1.99662 0.99831 0.99831 0.00000 + 9 7PX 0.00257 0.00129 0.00129 0.00000 + 10 7PY 0.00257 0.00129 0.00129 0.00000 + 11 7PZ 0.00257 0.00129 0.00129 0.00000 + 12 8PX -0.00018 -0.00009 -0.00009 0.00000 + 13 8PY -0.00018 -0.00009 -0.00009 0.00000 + 14 8PZ -0.00018 -0.00009 -0.00009 0.00000 + 15 9PX 0.00099 0.00050 0.00050 0.00000 + 16 9PY 0.00099 0.00050 0.00050 0.00000 + 17 9PZ 0.00099 0.00050 0.00050 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 + 1 Na 11.000000 + Atomic-Atomic Spin Densities. + 1 + 1 Na 1.000000 + Mulliken charges and spin densities: + 1 2 + 1 Na 0.000000 1.000000 + Sum of Mulliken charges = 0.00000 1.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 Na 0.000000 1.000000 + Electronic spatial extent (au): = 27.1142 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -12.1565 YY= -12.1565 ZZ= -12.1565 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.0000 YY= 0.0000 ZZ= 0.0000 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -56.7296 YYYY= -56.7296 ZZZZ= -56.7296 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -18.9099 XXZZ= -18.9099 YYZZ= -18.9099 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 0.000000000000D+00 E-N=-3.896903667814D+02 KE= 1.618312138313D+02 + Symmetry AG KE= 1.265084372587D+02 + Symmetry B1G KE= 6.982739395505D-61 + Symmetry B2G KE= 5.897032461475D-61 + Symmetry B3G KE= 6.602173857004D-61 + Symmetry AU KE= 0.000000000000D+00 + Symmetry B1U KE= 1.177425885754D+01 + Symmetry B2U KE= 1.177425885754D+01 + Symmetry B3U KE= 1.177425885754D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1G)--O -40.481735 56.274328 + 2 (A1G)--O -2.801185 6.844319 + 3 (T1U)--O -1.519829 5.887129 + 4 (T1U)--O -1.519829 5.887129 + 5 (T1U)--O -1.519829 5.887129 + 6 (A1G)--O -0.182085 0.271144 + 7 (T1U)--V 0.023744 0.069040 + 8 (T1U)--V 0.023744 0.069040 + 9 (T1U)--V 0.023744 0.069040 + 10 (A1G)--V 0.095885 0.305284 + 11 (T1U)--V 0.145949 0.380461 + 12 (T1U)--V 0.145949 0.380461 + 13 (T1U)--V 0.145949 0.380461 + 14 (EG)--V 0.265401 0.341326 + 15 (T2G)--V 0.265401 0.341326 + 16 (T2G)--V 0.265401 0.341326 + 17 (T2G)--V 0.265401 0.341326 + 18 (EG)--V 0.265401 0.341326 + 19 (T1U)--V 2.833006 9.512346 + 20 (T1U)--V 2.833006 9.512346 + 21 (T1U)--V 2.833006 9.512346 + 22 (A1G)--V 3.124034 9.121772 + 23 (EG)--V 6.330085 10.326945 + 24 (EG)--V 6.330085 10.326945 + 25 (T2G)--V 6.330085 10.326945 + 26 (T2G)--V 6.330085 10.326945 + 27 (T2G)--V 6.330085 10.326945 + Total kinetic energy from orbitals= 1.621023577726D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 Na(23) 0.51968 614.79786 219.37516 205.07449 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 Na(23) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Tue Apr 9 11:13:26 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\Gen\Na1(2)\LOOS\09-Apr-2019\0\\ + #p ROCCSD(T,FreezeInnerNobleGasCore) GEN pop=full gfprint\\G2\\0,2\Na\ + \Version=ES64L-G09RevD.01\State=2-A1G\HF=-161.8530309\MP2=-162.0389664 + \MP3=-162.0425\PUHF=-161.8530309\PMP2-0=-162.0389664\MP4SDQ=-162.04323 + 85\CCSD=-162.0432497\CCSD(T)=-162.0437134\RMSD=7.082e-09\PG=OH [O(Na1) + ]\\@ + + + Change starts when someone sees the next step. + -- William Drayton + Job cpu time: 0 days 0 hours 0 minutes 7.8 seconds. + File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Tue Apr 9 11:13:26 2019. diff --git a/G09/Small_core/Atoms/cvdz/run_g09.sh b/G09/Small_core/Atoms/cvdz/run_g09.sh new file mode 100755 index 0000000..f9f3a6d --- /dev/null +++ b/G09/Small_core/Atoms/cvdz/run_g09.sh @@ -0,0 +1,10 @@ +#! /bin/bash +#SBATCH -p xeonv1_mono -c 1 -n 1 -N 1 + +module load g09/d01 + +for INP in $( ls *.inp ); do + MOL=${INP%.*} + g09 ${MOL}.inp ${MOL}.out +done + diff --git a/G09/Small_core/Atoms/cvdz/slurm-44015.out b/G09/Small_core/Atoms/cvdz/slurm-44015.out new file mode 100644 index 0000000..e7f07f3 --- /dev/null +++ b/G09/Small_core/Atoms/cvdz/slurm-44015.out @@ -0,0 +1,16 @@ +Error: segmentation violation + rax 0000000000000000, rbx 00000000013dc140, rcx ffffffffffffffff + rdx 0000000000008a17, rsp 00007fff0ac85528, rbp 00007fff0ac85550 + rsi 000000000000000b, rdi 0000000000008a17, r8 00007fcfe9984740 + r9 0000000000000000, r10 00007fff0ac84fa0, r11 0000000000000206 + r12 00007fff0ac85a50, r13 000000000238f520, r14 00000000013c5630 + r15 00007fcfd8c90418 + --- traceback not available +Error: segmentation violation + rax 0000000000000000, rbx 00000000013dc140, rcx ffffffffffffffff + rdx 0000000000008a19, rsp 00007ffe1131cb88, rbp 00007ffe1131cbb0 + rsi 000000000000000b, rdi 0000000000008a19, r8 00007f225b0f7740 + r9 0000000000000000, r10 00007ffe1131c5e0, r11 0000000000000206 + r12 00007ffe1131d0b0, r13 000000000238f520, r14 00000000013c5630 + r15 00007f224a425568 + --- traceback not available diff --git a/G09/Small_core/Atoms/cvdz/slurm-44024.out b/G09/Small_core/Atoms/cvdz/slurm-44024.out new file mode 100644 index 0000000..e69de29 diff --git a/G09/Small_core/Atoms/cvqz/Be.inp b/G09/Small_core/Atoms/cvqz/Be.inp new file mode 100644 index 0000000..5f8d16a --- /dev/null +++ b/G09/Small_core/Atoms/cvqz/Be.inp @@ -0,0 +1,76 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) GEN pop=full gfprint + +G2 + +0,1 +Be + +Be 0 +S 9 1.00 + 14630.0000000 0.0000920 + 2191.0000000 0.0007130 + 498.2000000 0.0037350 + 140.9000000 0.0154680 + 45.8600000 0.0528740 + 16.4700000 0.1456940 + 6.3190000 0.3026810 + 2.5350000 0.4049360 + 1.0350000 0.2223870 +S 9 1.00 + 14630.0000000 -0.0000170 + 2191.0000000 -0.0001300 + 498.2000000 -0.0006790 + 140.9000000 -0.0028570 + 45.8600000 -0.0098130 + 16.4700000 -0.0286090 + 6.3190000 -0.0637600 + 2.5350000 -0.1172310 + 1.0350000 -0.1212020 +S 1 1.00 + 0.2528000 1.0000000 +S 1 1.00 + 0.1052000 1.0000000 +S 1 1.00 + 0.0426100 1.0000000 +S 1 1.00 + 21.7260000 1.0000000 +S 1 1.00 + 7.8660000 1.0000000 +S 1 1.00 + 2.8480000 1.0000000 +P 3 1.00 + 14.0300000 0.0040990 + 3.1680000 0.0256260 + 0.9024000 0.1037680 +P 1 1.00 + 0.3036000 1.0000000 +P 1 1.00 + 0.1130000 1.0000000 +P 1 1.00 + 0.0428600 1.0000000 +P 1 1.00 + 30.8980000 1.0000000 +P 1 1.00 + 10.3650000 1.0000000 +P 1 1.00 + 3.4770000 1.0000000 +D 1 1.00 + 1.0720000 1.0000000 +D 1 1.00 + 0.4410000 1.0000000 +D 1 1.00 + 0.1811000 1.0000000 +D 1 1.00 + 30.3900000 1.0000000 +D 1 1.00 + 6.0920000 1.0000000 +F 1 1.00 + 0.4810000 1.0000000 +F 1 1.00 + 0.2550000 1.0000000 +F 1 1.00 + 12.4820000 1.0000000 +G 1 1.00 + 0.4150000 1.0000000 +**** + diff --git a/G09/Small_core/Atoms/cvqz/Be.out b/G09/Small_core/Atoms/cvqz/Be.out new file mode 100644 index 0000000..ccdf7d4 --- /dev/null +++ b/G09/Small_core/Atoms/cvqz/Be.out @@ -0,0 +1,4723 @@ + Entering Gaussian System, Link 0=g09 + Input=Be.inp + Output=Be.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/44026/Gau-35658.inp" -scrdir="/mnt/beegfs/tmpdir/44026/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 35659. + + 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 + 9-Apr-2019 + ****************************************** + --------------------------------------------------------- + #p ROCCSD(T,FreezeInnerNobleGasCore) GEN pop=full gfprint + --------------------------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=7,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Tue Apr 9 11:13:30 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + Be + + NAtoms= 1 NQM= 1 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 + IAtWgt= 9 + AtmWgt= 9.0121825 + NucSpn= 3 + AtZEff= 0.0000000 + NQMom= 5.2880000 + NMagM= -1.1779000 + AtZNuc= 4.0000000 + Leave Link 101 at Tue Apr 9 11:13:30 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 4 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Stoichiometry Be + Framework group OH[O(Be)] + Deg. of freedom 0 + Full point group OH NOp 48 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 4 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Leave Link 202 at Tue Apr 9 11:13:30 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + General basis read from cards: (5D, 7F) + Centers: 1 + S 9 1.00 + Exponent= 1.4630000000D+04 Coefficients= 9.2000000000D-05 + Exponent= 2.1910000000D+03 Coefficients= 7.1300000000D-04 + Exponent= 4.9820000000D+02 Coefficients= 3.7350000000D-03 + Exponent= 1.4090000000D+02 Coefficients= 1.5468000000D-02 + Exponent= 4.5860000000D+01 Coefficients= 5.2874000000D-02 + Exponent= 1.6470000000D+01 Coefficients= 1.4569400000D-01 + Exponent= 6.3190000000D+00 Coefficients= 3.0268100000D-01 + Exponent= 2.5350000000D+00 Coefficients= 4.0493600000D-01 + Exponent= 1.0350000000D+00 Coefficients= 2.2238700000D-01 + S 9 1.00 + Exponent= 1.4630000000D+04 Coefficients= -1.7000000000D-05 + Exponent= 2.1910000000D+03 Coefficients= -1.3000000000D-04 + Exponent= 4.9820000000D+02 Coefficients= -6.7900000000D-04 + Exponent= 1.4090000000D+02 Coefficients= -2.8570000000D-03 + Exponent= 4.5860000000D+01 Coefficients= -9.8130000000D-03 + Exponent= 1.6470000000D+01 Coefficients= -2.8609000000D-02 + Exponent= 6.3190000000D+00 Coefficients= -6.3760000000D-02 + Exponent= 2.5350000000D+00 Coefficients= -1.1723100000D-01 + Exponent= 1.0350000000D+00 Coefficients= -1.2120200000D-01 + S 1 1.00 + Exponent= 2.5280000000D-01 Coefficients= 1.0000000000D+00 + S 1 1.00 + Exponent= 1.0520000000D-01 Coefficients= 1.0000000000D+00 + S 1 1.00 + Exponent= 4.2610000000D-02 Coefficients= 1.0000000000D+00 + S 1 1.00 + Exponent= 2.1726000000D+01 Coefficients= 1.0000000000D+00 + S 1 1.00 + Exponent= 7.8660000000D+00 Coefficients= 1.0000000000D+00 + S 1 1.00 + Exponent= 2.8480000000D+00 Coefficients= 1.0000000000D+00 + P 3 1.00 + Exponent= 1.4030000000D+01 Coefficients= 4.0990000000D-03 + Exponent= 3.1680000000D+00 Coefficients= 2.5626000000D-02 + Exponent= 9.0240000000D-01 Coefficients= 1.0376800000D-01 + P 1 1.00 + Exponent= 3.0360000000D-01 Coefficients= 1.0000000000D+00 + P 1 1.00 + Exponent= 1.1300000000D-01 Coefficients= 1.0000000000D+00 + P 1 1.00 + Exponent= 4.2860000000D-02 Coefficients= 1.0000000000D+00 + P 1 1.00 + Exponent= 3.0898000000D+01 Coefficients= 1.0000000000D+00 + P 1 1.00 + Exponent= 1.0365000000D+01 Coefficients= 1.0000000000D+00 + P 1 1.00 + Exponent= 3.4770000000D+00 Coefficients= 1.0000000000D+00 + D 1 1.00 + Exponent= 1.0720000000D+00 Coefficients= 1.0000000000D+00 + D 1 1.00 + Exponent= 4.4100000000D-01 Coefficients= 1.0000000000D+00 + D 1 1.00 + Exponent= 1.8110000000D-01 Coefficients= 1.0000000000D+00 + D 1 1.00 + Exponent= 3.0390000000D+01 Coefficients= 1.0000000000D+00 + D 1 1.00 + Exponent= 6.0920000000D+00 Coefficients= 1.0000000000D+00 + F 1 1.00 + Exponent= 4.8100000000D-01 Coefficients= 1.0000000000D+00 + F 1 1.00 + Exponent= 2.5500000000D-01 Coefficients= 1.0000000000D+00 + F 1 1.00 + Exponent= 1.2482000000D+01 Coefficients= 1.0000000000D+00 + G 1 1.00 + Exponent= 4.1500000000D-01 Coefficients= 1.0000000000D+00 + **** + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 4 primitive shells out of 42 were deleted. + AO basis set (Overlap normalization): + Atom Be1 Shell 1 S 8 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 + 0.1463000000D+05 0.1327516170D-03 + 0.2191000000D+04 0.1035835056D-02 + 0.4982000000D+03 0.5434143175D-02 + 0.1409000000D+03 0.2232446363D-01 + 0.4586000000D+02 0.7612320048D-01 + 0.1647000000D+02 0.2034707062D+00 + 0.6319000000D+01 0.4053901546D+00 + 0.2535000000D+01 0.4144369862D+00 + Atom Be1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 + 0.1409000000D+03 -0.3522177829D-03 + 0.4586000000D+02 -0.1571478792D-02 + 0.1647000000D+02 -0.1660997957D-01 + 0.6319000000D+01 -0.6834562510D-01 + 0.2535000000D+01 -0.3412886698D+00 + 0.1035000000D+01 -0.6320379960D+00 + Atom Be1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 + 0.2528000000D+00 0.1000000000D+01 + Atom Be1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 + 0.1052000000D+00 0.1000000000D+01 + Atom Be1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000 + 0.4261000000D-01 0.1000000000D+01 + Atom Be1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 0.000000000000 + 0.2172600000D+02 0.1000000000D+01 + Atom Be1 Shell 7 S 1 bf 7 - 7 0.000000000000 0.000000000000 0.000000000000 + 0.7866000000D+01 0.1000000000D+01 + Atom Be1 Shell 8 S 1 bf 8 - 8 0.000000000000 0.000000000000 0.000000000000 + 0.2848000000D+01 0.1000000000D+01 + Atom Be1 Shell 9 P 3 bf 9 - 11 0.000000000000 0.000000000000 0.000000000000 + 0.1403000000D+02 0.3343303856D-01 + 0.3168000000D+01 0.2090156248D+00 + 0.9024000000D+00 0.8463721749D+00 + Atom Be1 Shell 10 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.000000000000 + 0.3036000000D+00 0.1000000000D+01 + Atom Be1 Shell 11 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.000000000000 + 0.1130000000D+00 0.1000000000D+01 + Atom Be1 Shell 12 P 1 bf 18 - 20 0.000000000000 0.000000000000 0.000000000000 + 0.4286000000D-01 0.1000000000D+01 + Atom Be1 Shell 13 P 1 bf 21 - 23 0.000000000000 0.000000000000 0.000000000000 + 0.3089800000D+02 0.1000000000D+01 + Atom Be1 Shell 14 P 1 bf 24 - 26 0.000000000000 0.000000000000 0.000000000000 + 0.1036500000D+02 0.1000000000D+01 + Atom Be1 Shell 15 P 1 bf 27 - 29 0.000000000000 0.000000000000 0.000000000000 + 0.3477000000D+01 0.1000000000D+01 + Atom Be1 Shell 16 D 1 bf 30 - 34 0.000000000000 0.000000000000 0.000000000000 + 0.1072000000D+01 0.1000000000D+01 + Atom Be1 Shell 17 D 1 bf 35 - 39 0.000000000000 0.000000000000 0.000000000000 + 0.4410000000D+00 0.1000000000D+01 + Atom Be1 Shell 18 D 1 bf 40 - 44 0.000000000000 0.000000000000 0.000000000000 + 0.1811000000D+00 0.1000000000D+01 + Atom Be1 Shell 19 D 1 bf 45 - 49 0.000000000000 0.000000000000 0.000000000000 + 0.3039000000D+02 0.1000000000D+01 + Atom Be1 Shell 20 D 1 bf 50 - 54 0.000000000000 0.000000000000 0.000000000000 + 0.6092000000D+01 0.1000000000D+01 + Atom Be1 Shell 21 F 1 bf 55 - 61 0.000000000000 0.000000000000 0.000000000000 + 0.4810000000D+00 0.1000000000D+01 + Atom Be1 Shell 22 F 1 bf 62 - 68 0.000000000000 0.000000000000 0.000000000000 + 0.2550000000D+00 0.1000000000D+01 + Atom Be1 Shell 23 F 1 bf 69 - 75 0.000000000000 0.000000000000 0.000000000000 + 0.1248200000D+02 0.1000000000D+01 + Atom Be1 Shell 24 G 1 bf 76 - 84 0.000000000000 0.000000000000 0.000000000000 + 0.4150000000D+00 0.1000000000D+01 + There are 29 symmetry adapted cartesian basis functions of AG symmetry. + There are 8 symmetry adapted cartesian basis functions of B1G symmetry. + There are 8 symmetry adapted cartesian basis functions of B2G symmetry. + There are 8 symmetry adapted cartesian basis functions of B3G symmetry. + There are 3 symmetry adapted cartesian basis functions of AU symmetry. + There are 16 symmetry adapted cartesian basis functions of B1U symmetry. + There are 16 symmetry adapted cartesian basis functions of B2U symmetry. + There are 16 symmetry adapted cartesian basis functions of B3U symmetry. + There are 21 symmetry adapted basis functions of AG symmetry. + There are 7 symmetry adapted basis functions of B1G symmetry. + There are 7 symmetry adapted basis functions of B2G symmetry. + There are 7 symmetry adapted basis functions of B3G symmetry. + There are 3 symmetry adapted basis functions of AU symmetry. + There are 13 symmetry adapted basis functions of B1U symmetry. + There are 13 symmetry adapted basis functions of B2U symmetry. + There are 13 symmetry adapted basis functions of B3U symmetry. + 84 basis functions, 122 primitive gaussians, 104 cartesian basis functions + 2 alpha electrons 2 beta electrons + nuclear repulsion energy 0.0000000000 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Tue Apr 9 11:13:30 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 84 RedAO= T EigKep= 2.64D-03 NBF= 21 7 7 7 3 13 13 13 + NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 21 7 7 7 3 13 13 13 + Leave Link 302 at Tue Apr 9 11:13:30 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Apr 9 11:13:30 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 4.26D-02 ExpMax= 1.46D+04 ExpMxC= 1.41D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -14.5161095654096 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1G) (A1G) + Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2G) + (T2G) (EG) (T2G) (EG) (T1U) (T1U) (T1U) (A1G) + (?A) (?A) (?A) (?A) (A2U) (?A) (?A) (EG) (T2G) + (EG) (T2G) (T2G) (T1U) (T1U) (T1U) (A1G) (EG) + (EG) (T2G) (T2G) (T2G) (T1G) (T1G) (T1G) (?A) + (?A) (?A) (A2U) (?A) (?A) (?A) (A1G) (T2G) (T2G) + (EG) (T2G) (EG) (T1U) (T1U) (T1U) (A1G) (EG) (T2G) + (T2G) (T2G) (EG) (T1U) (T1U) (T1U) (A1G) (?A) + (?A) (?A) (A2U) (?A) (?A) (?A) (T1U) (T1U) (T1U) + (T2G) (T2G) (T2G) (EG) (EG) (A1G) + The electronic state of the initial guess is 1-A1G. + Leave Link 401 at Tue Apr 9 11:13:31 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=10978275. + IVT= 53512 IEndB= 53512 NGot= 33554432 MDV= 31846451 + LenX= 31846451 LenY= 31835194 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 3570 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -14.5668709324474 + DIIS: error= 5.84D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -14.5668709324474 IErMin= 1 ErrMin= 5.84D-02 + ErrMax= 5.84D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-02 BMatP= 2.19D-02 + IDIUse=3 WtCom= 4.16D-01 WtEn= 5.84D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.374 Goal= None Shift= 0.000 + GapD= 0.374 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=8.18D-04 MaxDP=3.41D-02 OVMax= 1.94D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -14.5697722835701 Delta-E= -0.002901351123 Rises=F Damp=T + DIIS: error= 3.05D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -14.5697722835701 IErMin= 2 ErrMin= 3.05D-02 + ErrMax= 3.05D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.21D-03 BMatP= 2.19D-02 + IDIUse=3 WtCom= 6.95D-01 WtEn= 3.05D-01 + Coeff-Com: -0.113D+01 0.213D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.788D+00 0.179D+01 + Gap= 0.354 Goal= None Shift= 0.000 + RMSDP=5.81D-04 MaxDP=3.00D-02 DE=-2.90D-03 OVMax= 4.19D-03 + + Cycle 3 Pass 1 IDiag 1: + E= -14.5729625293987 Delta-E= -0.003190245829 Rises=F Damp=F + DIIS: error= 7.97D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -14.5729625293987 IErMin= 3 ErrMin= 7.97D-04 + ErrMax= 7.97D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.45D-06 BMatP= 6.21D-03 + IDIUse=3 WtCom= 9.92D-01 WtEn= 7.97D-03 + Coeff-Com: 0.299D+00-0.590D+00 0.129D+01 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.297D+00-0.586D+00 0.129D+01 + Gap= 0.354 Goal= None Shift= 0.000 + RMSDP=1.05D-04 MaxDP=7.11D-03 DE=-3.19D-03 OVMax= 2.12D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -14.5729679945619 Delta-E= -0.000005465163 Rises=F Damp=F + DIIS: error= 4.14D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -14.5729679945619 IErMin= 4 ErrMin= 4.14D-05 + ErrMax= 4.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-08 BMatP= 5.45D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.907D-01 0.180D+00-0.422D+00 0.133D+01 + Coeff: -0.907D-01 0.180D+00-0.422D+00 0.133D+01 + Gap= 0.354 Goal= None Shift= 0.000 + RMSDP=2.10D-05 MaxDP=1.43D-03 DE=-5.47D-06 OVMax= 4.15D-04 + + Cycle 5 Pass 1 IDiag 1: + E= -14.5729681175318 Delta-E= -0.000000122970 Rises=F Damp=F + DIIS: error= 2.83D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -14.5729681175318 IErMin= 5 ErrMin= 2.83D-06 + ErrMax= 2.83D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.77D-11 BMatP= 2.08D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.513D-02-0.102D-01 0.241D-01-0.130D+00 0.111D+01 + Coeff: 0.513D-02-0.102D-01 0.241D-01-0.130D+00 0.111D+01 + Gap= 0.354 Goal= None Shift= 0.000 + RMSDP=1.26D-06 MaxDP=8.49D-05 DE=-1.23D-07 OVMax= 2.72D-05 + + Cycle 6 Pass 1 IDiag 1: + E= -14.5729681180063 Delta-E= -0.000000000475 Rises=F Damp=F + DIIS: error= 1.21D-07 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -14.5729681180063 IErMin= 6 ErrMin= 1.21D-07 + ErrMax= 1.21D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-13 BMatP= 7.77D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.532D-03 0.106D-02-0.251D-02 0.159D-01-0.169D+00 0.115D+01 + Coeff: -0.532D-03 0.106D-02-0.251D-02 0.159D-01-0.169D+00 0.115D+01 + Gap= 0.354 Goal= None Shift= 0.000 + RMSDP=1.55D-08 MaxDP=5.22D-07 DE=-4.75D-10 OVMax= 7.11D-07 + + Cycle 7 Pass 1 IDiag 1: + E= -14.5729681180068 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 8.13D-09 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -14.5729681180068 IErMin= 7 ErrMin= 8.13D-09 + ErrMax= 8.13D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.08D-16 BMatP= 1.51D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.245D-04-0.485D-04 0.110D-03-0.852D-03 0.110D-01-0.125D+00 + Coeff-Com: 0.111D+01 + Coeff: 0.245D-04-0.485D-04 0.110D-03-0.852D-03 0.110D-01-0.125D+00 + Coeff: 0.111D+01 + Gap= 0.354 Goal= None Shift= 0.000 + RMSDP=1.28D-09 MaxDP=5.54D-08 DE=-5.03D-13 OVMax= 3.46D-08 + + SCF Done: E(ROHF) = -14.5729681180 A.U. after 7 cycles + NFock= 7 Conv=0.13D-08 -V/T= 2.0000 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 1.457292927045D+01 PE=-3.363506674683D+01 EE= 4.489169358369D+00 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Tue Apr 9 11:13:33 2019, MaxMem= 33554432 cpu: 2.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 48 NOp2=8 NOpUse= 48 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + Range of M.O.s used for correlation: 1 84 + NBasis= 84 NAE= 2 NBE= 2 NFC= 0 NFV= 0 + NROrb= 84 NOA= 2 NOB= 2 NVA= 82 NVB= 82 + + **** Warning!!: The largest alpha MO coefficient is 0.26850311D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.26850311D+02 + + Singles contribution to E2= -0.1916567687D-18 + Leave Link 801 at Tue Apr 9 11:13:35 2019, MaxMem= 33554432 cpu: 0.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 2 LenV= 33118606 + LASXX= 75964 LTotXX= 75964 LenRXX= 75964 + LTotAB= 80466 MaxLAS= 917280 LenRXY= 917280 + NonZer= 973728 LenScr= 2162688 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 3155932 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 2. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 2 LenV= 33118606 + LASXX= 75964 LTotXX= 75964 LenRXX= 75964 + LTotAB= 76133 MaxLAS= 917280 LenRXY= 917280 + NonZer= 973728 LenScr= 2162688 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 3155932 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 2. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.7172606148D-04 E2= -0.7075202845D-03 + alpha-beta T2 = 0.3051812353D-01 E2= -0.7192880209D-01 + beta-beta T2 = 0.7172606148D-04 E2= -0.7075202845D-03 + ANorm= 0.1015215039D+01 + E2 = -0.7334384266D-01 EUMP2 = -0.14646311960665D+02 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.14572968118D+02 E(PMP2)= -0.14646311961D+02 + Leave Link 804 at Tue Apr 9 11:13:39 2019, MaxMem= 33554432 cpu: 4.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=10901352. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 3570 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + MP4(R+Q)= 0.11621317D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 7.3184320D-03 conv= 1.00D-05. + RLE energy= -0.0722762104 + E3= -0.10537915D-01 EROMP3= -0.14656849875D+02 + E4(SDQ)= -0.42063365D-02 ROMP4(SDQ)= -0.14661056212D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.72260440E-01 E(Corr)= -14.645228558 + NORM(A)= 0.10141436D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 7.8240316D-02 conv= 1.00D-05. + RLE energy= -0.0733034730 + DE(Corr)= -0.82488474E-01 E(CORR)= -14.655456592 Delta=-1.02D-02 + NORM(A)= 0.10151382D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 7.4560352D-02 conv= 1.00D-05. + RLE energy= -0.0772903702 + DE(Corr)= -0.82943389E-01 E(CORR)= -14.655911507 Delta=-4.55D-04 + NORM(A)= 0.10201833D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 5.9363794D-02 conv= 1.00D-05. + RLE energy= -0.1921671126 + DE(Corr)= -0.84860704E-01 E(CORR)= -14.657828822 Delta=-1.92D-03 + NORM(A)= 0.15415118D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 5.1429104D-01 conv= 1.00D-05. + RLE energy= -0.1140353058 + DE(Corr)= -0.12929217 E(CORR)= -14.702260288 Delta=-4.44D-02 + NORM(A)= 0.11134924D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 9.4252903D-02 conv= 1.00D-05. + RLE energy= -0.0904501323 + DE(Corr)= -0.10160676 E(CORR)= -14.674574883 Delta= 2.77D-02 + NORM(A)= 0.10445574D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 7.0412109D-03 conv= 1.00D-05. + RLE energy= -0.0911444972 + DE(Corr)= -0.91200107E-01 E(CORR)= -14.664168225 Delta= 1.04D-02 + NORM(A)= 0.10464650D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 3.8608682D-03 conv= 1.00D-05. + RLE energy= -0.0921476732 + DE(Corr)= -0.91553024E-01 E(CORR)= -14.664521142 Delta=-3.53D-04 + NORM(A)= 0.10493250D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 8.2534454D-04 conv= 1.00D-05. + RLE energy= -0.0920429647 + DE(Corr)= -0.92061969E-01 E(CORR)= -14.665030087 Delta=-5.09D-04 + NORM(A)= 0.10490178D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 3.2734910D-04 conv= 1.00D-05. + RLE energy= -0.0919718044 + DE(Corr)= -0.92007785E-01 E(CORR)= -14.664975903 Delta= 5.42D-05 + NORM(A)= 0.10488138D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 4.4361891D-06 conv= 1.00D-05. + RLE energy= -0.0919723257 + DE(Corr)= -0.91972008E-01 E(CORR)= -14.664940126 Delta= 3.58D-05 + NORM(A)= 0.10488154D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 9.6748536D-07 conv= 1.00D-05. + RLE energy= -0.0919721973 + DE(Corr)= -0.91972255E-01 E(CORR)= -14.664940373 Delta=-2.47D-07 + NORM(A)= 0.10488151D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 1.4284153D-07 conv= 1.00D-05. + RLE energy= -0.0919721930 + DE(Corr)= -0.91972196E-01 E(CORR)= -14.664940314 Delta= 5.86D-08 + NORM(A)= 0.10488151D+01 + CI/CC converged in 13 iterations to DelEn= 5.86D-08 Conv= 1.00D-07 ErrA1= 1.43D-07 Conv= 1.00D-05 + Dominant configurations: + *********************** + Spin Case I J A B Value + ABAB 2 2 4 4 -0.112339D+00 + ABAB 2 2 5 5 -0.112339D+00 + ABAB 2 2 3 3 -0.112339D+00 + Largest amplitude= 1.12D-01 + Time for triples= 10.55 seconds. + T4(CCSD)= -0.60694665D-03 + T5(CCSD)= 0.14858522D-04 + CCSD(T)= -0.14665532402D+02 + Discarding MO integrals. + Leave Link 913 at Tue Apr 9 11:15:18 2019, MaxMem= 33554432 cpu: 14.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1G) (A1G) + Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG) + (T2G) (T2G) (EG) (T2G) (T1U) (T1U) (T1U) (A1G) + (?A) (A2U) (?A) (?A) (?A) (?A) (?A) (EG) (T2G) + (T2G) (T2G) (EG) (?B) (T2G) (?B) (?B) (?B) (?B) + (?B) (T2G) (T2G) (T1U) (T1U) (T1U) (?A) (A2U) + (?A) (?A) (?A) (?A) (?A) (A1G) (EG) (T2G) (T2G) + (T2G) (EG) (T1U) (T1U) (T1U) (A1G) (EG) (T2G) + (EG) (T2G) (T2G) (T1U) (T1U) (T1U) (A1G) (?A) + (A2U) (?A) (?A) (?A) (?A) (?A) (T1U) (T1U) (T1U) + (EG) (T2G) (T2G) (EG) (T2G) (A1G) + The electronic state is 1-A1G. + Alpha occ. eigenvalues -- -4.73264 -0.30926 + Alpha virt. eigenvalues -- 0.04491 0.04491 0.04491 0.13179 0.20076 + Alpha virt. eigenvalues -- 0.20076 0.20076 0.48032 0.48032 0.48032 + Alpha virt. eigenvalues -- 0.48032 0.48032 0.68681 0.68681 0.68681 + Alpha virt. eigenvalues -- 0.70766 0.94815 0.94815 0.94815 0.94815 + Alpha virt. eigenvalues -- 0.94815 0.94815 0.94815 1.54167 1.54167 + Alpha virt. eigenvalues -- 1.54167 1.54167 1.54167 2.13141 2.13141 + Alpha virt. eigenvalues -- 2.13141 2.13141 2.13141 2.13141 2.13141 + Alpha virt. eigenvalues -- 2.13141 2.13141 2.16666 2.16666 2.16666 + Alpha virt. eigenvalues -- 2.53639 2.53639 2.53639 2.53639 2.53639 + Alpha virt. eigenvalues -- 2.53639 2.53639 3.42710 4.24378 4.24378 + Alpha virt. eigenvalues -- 4.24378 4.24378 4.24378 7.97041 7.97041 + Alpha virt. eigenvalues -- 7.97041 13.96947 19.32466 19.32466 19.32466 + Alpha virt. eigenvalues -- 19.32466 19.32466 28.68356 28.68356 28.68356 + Alpha virt. eigenvalues -- 48.98111 51.01977 51.01977 51.01977 51.01977 + Alpha virt. eigenvalues -- 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0.00000 0.00000 + 79 24G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 24G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 24G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 24G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 24G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 24G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 77 78 79 80 + 76 24G 0 0.00000 + 77 24G+1 0.00000 0.00000 + 78 24G-1 0.00000 0.00000 0.00000 + 79 24G+2 0.00000 0.00000 0.00000 0.00000 + 80 24G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 24G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 24G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 24G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 24G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 82 83 84 + 81 24G+3 0.00000 + 82 24G-3 0.00000 0.00000 + 83 24G+4 0.00000 0.00000 0.00000 + 84 24G-4 0.00000 0.00000 0.00000 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 Be 1S 1.36400 0.68200 0.68200 0.00000 + 2 2S 0.59402 0.29701 0.29701 0.00000 + 3 3S 0.40403 0.20202 0.20202 0.00000 + 4 4S 1.11614 0.55807 0.55807 0.00000 + 5 5S 0.52183 0.26091 0.26091 0.00000 + 6 6S -0.00002 -0.00001 -0.00001 0.00000 + 7 7S -0.00001 -0.00001 -0.00001 0.00000 + 8 8S 0.00001 0.00000 0.00000 0.00000 + 9 9PX 0.00000 0.00000 0.00000 0.00000 + 10 9PY 0.00000 0.00000 0.00000 0.00000 + 11 9PZ 0.00000 0.00000 0.00000 0.00000 + 12 10PX 0.00000 0.00000 0.00000 0.00000 + 13 10PY 0.00000 0.00000 0.00000 0.00000 + 14 10PZ 0.00000 0.00000 0.00000 0.00000 + 15 11PX 0.00000 0.00000 0.00000 0.00000 + 16 11PY 0.00000 0.00000 0.00000 0.00000 + 17 11PZ 0.00000 0.00000 0.00000 0.00000 + 18 12PX 0.00000 0.00000 0.00000 0.00000 + 19 12PY 0.00000 0.00000 0.00000 0.00000 + 20 12PZ 0.00000 0.00000 0.00000 0.00000 + 21 13PX 0.00000 0.00000 0.00000 0.00000 + 22 13PY 0.00000 0.00000 0.00000 0.00000 + 23 13PZ 0.00000 0.00000 0.00000 0.00000 + 24 14PX 0.00000 0.00000 0.00000 0.00000 + 25 14PY 0.00000 0.00000 0.00000 0.00000 + 26 14PZ 0.00000 0.00000 0.00000 0.00000 + 27 15PX 0.00000 0.00000 0.00000 0.00000 + 28 15PY 0.00000 0.00000 0.00000 0.00000 + 29 15PZ 0.00000 0.00000 0.00000 0.00000 + 30 16D 0 0.00000 0.00000 0.00000 0.00000 + 31 16D+1 0.00000 0.00000 0.00000 0.00000 + 32 16D-1 0.00000 0.00000 0.00000 0.00000 + 33 16D+2 0.00000 0.00000 0.00000 0.00000 + 34 16D-2 0.00000 0.00000 0.00000 0.00000 + 35 17D 0 0.00000 0.00000 0.00000 0.00000 + 36 17D+1 0.00000 0.00000 0.00000 0.00000 + 37 17D-1 0.00000 0.00000 0.00000 0.00000 + 38 17D+2 0.00000 0.00000 0.00000 0.00000 + 39 17D-2 0.00000 0.00000 0.00000 0.00000 + 40 18D 0 0.00000 0.00000 0.00000 0.00000 + 41 18D+1 0.00000 0.00000 0.00000 0.00000 + 42 18D-1 0.00000 0.00000 0.00000 0.00000 + 43 18D+2 0.00000 0.00000 0.00000 0.00000 + 44 18D-2 0.00000 0.00000 0.00000 0.00000 + 45 19D 0 0.00000 0.00000 0.00000 0.00000 + 46 19D+1 0.00000 0.00000 0.00000 0.00000 + 47 19D-1 0.00000 0.00000 0.00000 0.00000 + 48 19D+2 0.00000 0.00000 0.00000 0.00000 + 49 19D-2 0.00000 0.00000 0.00000 0.00000 + 50 20D 0 0.00000 0.00000 0.00000 0.00000 + 51 20D+1 0.00000 0.00000 0.00000 0.00000 + 52 20D-1 0.00000 0.00000 0.00000 0.00000 + 53 20D+2 0.00000 0.00000 0.00000 0.00000 + 54 20D-2 0.00000 0.00000 0.00000 0.00000 + 55 21F 0 0.00000 0.00000 0.00000 0.00000 + 56 21F+1 0.00000 0.00000 0.00000 0.00000 + 57 21F-1 0.00000 0.00000 0.00000 0.00000 + 58 21F+2 0.00000 0.00000 0.00000 0.00000 + 59 21F-2 0.00000 0.00000 0.00000 0.00000 + 60 21F+3 0.00000 0.00000 0.00000 0.00000 + 61 21F-3 0.00000 0.00000 0.00000 0.00000 + 62 22F 0 0.00000 0.00000 0.00000 0.00000 + 63 22F+1 0.00000 0.00000 0.00000 0.00000 + 64 22F-1 0.00000 0.00000 0.00000 0.00000 + 65 22F+2 0.00000 0.00000 0.00000 0.00000 + 66 22F-2 0.00000 0.00000 0.00000 0.00000 + 67 22F+3 0.00000 0.00000 0.00000 0.00000 + 68 22F-3 0.00000 0.00000 0.00000 0.00000 + 69 23F 0 0.00000 0.00000 0.00000 0.00000 + 70 23F+1 0.00000 0.00000 0.00000 0.00000 + 71 23F-1 0.00000 0.00000 0.00000 0.00000 + 72 23F+2 0.00000 0.00000 0.00000 0.00000 + 73 23F-2 0.00000 0.00000 0.00000 0.00000 + 74 23F+3 0.00000 0.00000 0.00000 0.00000 + 75 23F-3 0.00000 0.00000 0.00000 0.00000 + 76 24G 0 0.00000 0.00000 0.00000 0.00000 + 77 24G+1 0.00000 0.00000 0.00000 0.00000 + 78 24G-1 0.00000 0.00000 0.00000 0.00000 + 79 24G+2 0.00000 0.00000 0.00000 0.00000 + 80 24G-2 0.00000 0.00000 0.00000 0.00000 + 81 24G+3 0.00000 0.00000 0.00000 0.00000 + 82 24G-3 0.00000 0.00000 0.00000 0.00000 + 83 24G+4 0.00000 0.00000 0.00000 0.00000 + 84 24G-4 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 + 1 Be 4.000000 + Atomic-Atomic Spin Densities. + 1 + 1 Be 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 Be 0.000000 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 Be 0.000000 0.000000 + Electronic spatial extent (au): = 17.3137 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -7.7625 YY= -7.7625 ZZ= -7.7625 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.0000 YY= 0.0000 ZZ= 0.0000 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -20.3323 YYYY= -20.3323 ZZZZ= -20.3323 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -6.7774 XXZZ= -6.7774 YYZZ= -6.7774 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 0.000000000000D+00 E-N=-3.363506681045D+01 KE= 1.457292927045D+01 + Symmetry AG KE= 1.457292927045D+01 + Symmetry B1G KE= 1.211701447036D-59 + Symmetry B2G KE= 1.481635623624D-59 + Symmetry B3G KE= 8.706861011217D-60 + Symmetry AU KE= 0.000000000000D+00 + Symmetry B1U KE= 0.000000000000D+00 + Symmetry B2U KE= 0.000000000000D+00 + Symmetry B3U KE= 0.000000000000D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1G)--O -4.732639 6.785347 + 2 (A1G)--O -0.309260 0.501117 + 3 (T1U)--V 0.044910 0.170827 + 4 (T1U)--V 0.044910 0.170827 + 5 (T1U)--V 0.044910 0.170827 + 6 (A1G)--V 0.131788 0.283653 + 7 (T1U)--V 0.200760 0.418695 + 8 (T1U)--V 0.200760 0.418695 + 9 (T1U)--V 0.200760 0.418695 + 10 (EG)--V 0.480316 0.575751 + 11 (T2G)--V 0.480316 0.575751 + 12 (T2G)--V 0.480316 0.575751 + 13 (EG)--V 0.480316 0.575751 + 14 (T2G)--V 0.480316 0.575751 + 15 (T1U)--V 0.686806 1.148148 + 16 (T1U)--V 0.686806 1.148148 + 17 (T1U)--V 0.686806 1.148148 + 18 (A1G)--V 0.707662 1.446813 + 19 V 0.948150 1.019602 + 20 (A2U)--V 0.948150 1.019602 + 21 V 0.948150 1.019602 + 22 V 0.948150 1.019602 + 23 V 0.948150 1.019602 + 24 V 0.948150 1.019602 + 25 V 0.948150 1.019602 + 26 (EG)--V 1.541669 1.874096 + 27 (T2G)--V 1.541669 1.874096 + 28 (T2G)--V 1.541669 1.874096 + 29 (T2G)--V 1.541669 1.874096 + 30 (EG)--V 1.541669 1.874096 + 31 V 2.131409 2.282500 + 32 (T2G)--V 2.131409 2.282500 + 33 V 2.131409 2.282500 + 34 V 2.131409 2.282500 + 35 V 2.131409 2.282500 + 36 V 2.131409 2.282500 + 37 V 2.131409 2.282500 + 38 (T2G)--V 2.131409 2.282500 + 39 (T2G)--V 2.131409 2.282500 + 40 (T1U)--V 2.166657 3.358486 + 41 (T1U)--V 2.166657 3.358486 + 42 (T1U)--V 2.166657 3.358486 + 43 V 2.536389 2.848575 + 44 (A2U)--V 2.536389 2.848575 + 45 V 2.536389 2.848575 + 46 V 2.536389 2.848575 + 47 V 2.536389 2.848575 + 48 V 2.536389 2.848575 + 49 V 2.536389 2.848575 + 50 (A1G)--V 3.427100 6.581052 + 51 (EG)--V 4.243776 5.188638 + 52 (T2G)--V 4.243776 5.188638 + 53 (T2G)--V 4.243776 5.188638 + 54 (T2G)--V 4.243776 5.188638 + 55 (EG)--V 4.243776 5.188638 + 56 (T1U)--V 7.970412 11.142872 + 57 (T1U)--V 7.970412 11.142872 + 58 (T1U)--V 7.970412 11.142872 + 59 (A1G)--V 13.969472 22.092641 + 60 (EG)--V 19.324664 23.035729 + 61 (T2G)--V 19.324664 23.035729 + 62 (EG)--V 19.324664 23.035729 + 63 (T2G)--V 19.324664 23.035729 + 64 (T2G)--V 19.324664 23.035729 + 65 (T1U)--V 28.683563 35.652481 + 66 (T1U)--V 28.683563 35.652481 + 67 (T1U)--V 28.683563 35.652481 + 68 (A1G)--V 48.981111 66.504891 + 69 V 51.019767 56.183225 + 70 (A2U)--V 51.019767 56.183225 + 71 V 51.019767 56.183225 + 72 V 51.019767 56.183225 + 73 V 51.019767 56.183225 + 74 V 51.019767 56.183225 + 75 V 51.019767 56.183225 + 76 (T1U)--V 97.394568 114.039850 + 77 (T1U)--V 97.394568 114.039850 + 78 (T1U)--V 97.394568 114.039850 + 79 (EG)--V 103.648700 115.872972 + 80 (T2G)--V 103.648700 115.872972 + 81 (T2G)--V 103.648700 115.872972 + 82 (EG)--V 103.648700 115.872972 + 83 (T2G)--V 103.648700 115.872972 + 84 (A1G)--V 207.610428 266.351204 + Total kinetic energy from orbitals= 1.457292927045D+01 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 Be(9) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 Be(9) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Tue Apr 9 11:15:18 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\Gen\Be1\LOOS\09-Apr-2019\0\\#p + ROCCSD(T,FreezeInnerNobleGasCore) GEN pop=full gfprint\\G2\\0,1\Be\\Ve + rsion=ES64L-G09RevD.01\State=1-A1G\HF=-14.5729681\MP2=-14.646312\MP3=- + 14.6568499\PUHF=-14.5729681\PMP2-0=-14.646312\MP4SDQ=-14.6610562\CCSD= + -14.6649403\CCSD(T)=-14.6655324\RMSD=1.278e-09\PG=OH [O(Be1)]\\@ + + + THE TEST OF A FIRST RATE INTELLIGENCE IS THE ABILITY TO HOLD TWO OPPOSED + IDEAS IN THE MIND AT THE SAME TIME, AND STILL RETAIN THE ABILITY TO FUNCTION. + ONE SHOULD, FOR EXAMPLE, BE ABLE TO SEE THAT THINGS ARE HOPELESS AND YET BE + DETERMINED TO MAKE THEM OTHERWISE. + + -- F. SCOTT FITZGERALD + Job cpu time: 0 days 0 hours 0 minutes 23.1 seconds. + File lengths (MBytes): RWF= 74 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Tue Apr 9 11:15:18 2019. diff --git a/G09/Small_core/Atoms/cvqz/Li.inp b/G09/Small_core/Atoms/cvqz/Li.inp new file mode 100644 index 0000000..27e63e3 --- /dev/null +++ b/G09/Small_core/Atoms/cvqz/Li.inp @@ -0,0 +1,76 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) GEN pop=full gfprint + +G2 + +0,2 +Li + +Li 0 +S 9 1.00 + 6601.0000000 0.0001170 + 989.7000000 0.0009110 + 225.7000000 0.0047280 + 64.2900000 0.0191970 + 21.1800000 0.0630470 + 7.7240000 0.1632080 + 3.0030000 0.3148270 + 1.2120000 0.3939360 + 0.4930000 0.1969180 +S 9 1.00 + 6601.0000000 -0.0000180 + 989.7000000 -0.0001420 + 225.7000000 -0.0007410 + 64.2900000 -0.0030200 + 21.1800000 -0.0101230 + 7.7240000 -0.0270940 + 3.0030000 -0.0573590 + 1.2120000 -0.0938950 + 0.4930000 -0.1210910 +S 1 1.00 + 0.0951500 1.0000000 +S 1 1.00 + 0.0479100 1.0000000 +S 1 1.00 + 0.0222000 1.0000000 +S 1 1.00 + 5.6140000 1.0000000 +S 1 1.00 + 1.8600000 1.0000000 +S 1 1.00 + 0.6160000 1.0000000 +P 3 1.00 + 6.2500000 0.0033880 + 1.3700000 0.0193160 + 0.3672000 0.0791040 +P 1 1.00 + 0.1192000 1.0000000 +P 1 1.00 + 0.0447400 1.0000000 +P 1 1.00 + 0.0179500 1.0000000 +P 1 1.00 + 9.7850000 1.0000000 +P 1 1.00 + 2.5930000 1.0000000 +P 1 1.00 + 0.6870000 1.0000000 +D 1 1.00 + 0.3440000 1.0000000 +D 1 1.00 + 0.1530000 1.0000000 +D 1 1.00 + 0.0680000 1.0000000 +D 1 1.00 + 10.6020000 1.0000000 +D 1 1.00 + 3.0660000 1.0000000 +F 1 1.00 + 0.2460000 1.0000000 +F 1 1.00 + 0.1292000 1.0000000 +F 1 1.00 + 6.6830000 1.0000000 +G 1 1.00 + 0.2380000 1.0000000 +**** + diff --git a/G09/Small_core/Atoms/cvqz/Li.out b/G09/Small_core/Atoms/cvqz/Li.out new file mode 100644 index 0000000..88926b3 --- /dev/null +++ b/G09/Small_core/Atoms/cvqz/Li.out @@ -0,0 +1,4686 @@ + Entering Gaussian System, Link 0=g09 + Input=Li.inp + Output=Li.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/44026/Gau-35692.inp" -scrdir="/mnt/beegfs/tmpdir/44026/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 35693. + + 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 + 9-Apr-2019 + ****************************************** + --------------------------------------------------------- + #p ROCCSD(T,FreezeInnerNobleGasCore) GEN pop=full gfprint + --------------------------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=7,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Tue Apr 9 11:15:18 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 2 + Li + + NAtoms= 1 NQM= 1 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 + IAtWgt= 7 + AtmWgt= 7.0160045 + NucSpn= 3 + AtZEff= 0.0000000 + NQMom= -4.0100000 + NMagM= 3.2564240 + AtZNuc= 3.0000000 + Leave Link 101 at Tue Apr 9 11:15:18 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 3 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Stoichiometry Li(2) + Framework group OH[O(Li)] + Deg. of freedom 0 + Full point group OH NOp 48 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 3 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Leave Link 202 at Tue Apr 9 11:15:18 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + General basis read from cards: (5D, 7F) + Centers: 1 + S 9 1.00 + Exponent= 6.6010000000D+03 Coefficients= 1.1700000000D-04 + Exponent= 9.8970000000D+02 Coefficients= 9.1100000000D-04 + Exponent= 2.2570000000D+02 Coefficients= 4.7280000000D-03 + Exponent= 6.4290000000D+01 Coefficients= 1.9197000000D-02 + Exponent= 2.1180000000D+01 Coefficients= 6.3047000000D-02 + Exponent= 7.7240000000D+00 Coefficients= 1.6320800000D-01 + Exponent= 3.0030000000D+00 Coefficients= 3.1482700000D-01 + Exponent= 1.2120000000D+00 Coefficients= 3.9393600000D-01 + Exponent= 4.9300000000D-01 Coefficients= 1.9691800000D-01 + S 9 1.00 + Exponent= 6.6010000000D+03 Coefficients= -1.8000000000D-05 + Exponent= 9.8970000000D+02 Coefficients= -1.4200000000D-04 + Exponent= 2.2570000000D+02 Coefficients= -7.4100000000D-04 + Exponent= 6.4290000000D+01 Coefficients= -3.0200000000D-03 + Exponent= 2.1180000000D+01 Coefficients= -1.0123000000D-02 + Exponent= 7.7240000000D+00 Coefficients= -2.7094000000D-02 + Exponent= 3.0030000000D+00 Coefficients= -5.7359000000D-02 + Exponent= 1.2120000000D+00 Coefficients= -9.3895000000D-02 + Exponent= 4.9300000000D-01 Coefficients= -1.2109100000D-01 + S 1 1.00 + Exponent= 9.5150000000D-02 Coefficients= 1.0000000000D+00 + S 1 1.00 + Exponent= 4.7910000000D-02 Coefficients= 1.0000000000D+00 + S 1 1.00 + Exponent= 2.2200000000D-02 Coefficients= 1.0000000000D+00 + S 1 1.00 + Exponent= 5.6140000000D+00 Coefficients= 1.0000000000D+00 + S 1 1.00 + Exponent= 1.8600000000D+00 Coefficients= 1.0000000000D+00 + S 1 1.00 + Exponent= 6.1600000000D-01 Coefficients= 1.0000000000D+00 + P 3 1.00 + Exponent= 6.2500000000D+00 Coefficients= 3.3880000000D-03 + Exponent= 1.3700000000D+00 Coefficients= 1.9316000000D-02 + Exponent= 3.6720000000D-01 Coefficients= 7.9104000000D-02 + P 1 1.00 + Exponent= 1.1920000000D-01 Coefficients= 1.0000000000D+00 + P 1 1.00 + Exponent= 4.4740000000D-02 Coefficients= 1.0000000000D+00 + P 1 1.00 + Exponent= 1.7950000000D-02 Coefficients= 1.0000000000D+00 + P 1 1.00 + Exponent= 9.7850000000D+00 Coefficients= 1.0000000000D+00 + P 1 1.00 + Exponent= 2.5930000000D+00 Coefficients= 1.0000000000D+00 + P 1 1.00 + Exponent= 6.8700000000D-01 Coefficients= 1.0000000000D+00 + D 1 1.00 + Exponent= 3.4400000000D-01 Coefficients= 1.0000000000D+00 + D 1 1.00 + Exponent= 1.5300000000D-01 Coefficients= 1.0000000000D+00 + D 1 1.00 + Exponent= 6.8000000000D-02 Coefficients= 1.0000000000D+00 + D 1 1.00 + Exponent= 1.0602000000D+01 Coefficients= 1.0000000000D+00 + D 1 1.00 + Exponent= 3.0660000000D+00 Coefficients= 1.0000000000D+00 + F 1 1.00 + Exponent= 2.4600000000D-01 Coefficients= 1.0000000000D+00 + F 1 1.00 + Exponent= 1.2920000000D-01 Coefficients= 1.0000000000D+00 + F 1 1.00 + Exponent= 6.6830000000D+00 Coefficients= 1.0000000000D+00 + G 1 1.00 + Exponent= 2.3800000000D-01 Coefficients= 1.0000000000D+00 + **** + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 4 primitive shells out of 42 were deleted. + AO basis set (Overlap normalization): + Atom Li1 Shell 1 S 8 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 + 0.6601000000D+04 0.1534963359D-03 + 0.9897000000D+03 0.1189919425D-02 + 0.2257000000D+03 0.6164086158D-02 + 0.6429000000D+02 0.2499566437D-01 + 0.2118000000D+02 0.8150865025D-01 + 0.7724000000D+01 0.2084700247D+00 + 0.3003000000D+01 0.3876405408D+00 + 0.1212000000D+01 0.4220990342D+00 + Atom Li1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 + 0.6429000000D+02 -0.9040079530D-04 + 0.2118000000D+02 -0.1929584503D-02 + 0.7724000000D+01 -0.1208533263D-01 + 0.3003000000D+01 -0.6395278008D-01 + 0.1212000000D+01 -0.2564906978D+00 + 0.4930000000D+00 -0.7197275438D+00 + Atom Li1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 + 0.9515000000D-01 0.1000000000D+01 + Atom Li1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 + 0.4791000000D-01 0.1000000000D+01 + Atom Li1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000 + 0.2220000000D-01 0.1000000000D+01 + Atom Li1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 0.000000000000 + 0.5614000000D+01 0.1000000000D+01 + Atom Li1 Shell 7 S 1 bf 7 - 7 0.000000000000 0.000000000000 0.000000000000 + 0.1860000000D+01 0.1000000000D+01 + Atom Li1 Shell 8 S 1 bf 8 - 8 0.000000000000 0.000000000000 0.000000000000 + 0.6160000000D+00 0.1000000000D+01 + Atom Li1 Shell 9 P 3 bf 9 - 11 0.000000000000 0.000000000000 0.000000000000 + 0.6250000000D+01 0.3647646386D-01 + 0.1370000000D+01 0.2079632160D+00 + 0.3672000000D+00 0.8516629861D+00 + Atom Li1 Shell 10 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.000000000000 + 0.1192000000D+00 0.1000000000D+01 + Atom Li1 Shell 11 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.000000000000 + 0.4474000000D-01 0.1000000000D+01 + Atom Li1 Shell 12 P 1 bf 18 - 20 0.000000000000 0.000000000000 0.000000000000 + 0.1795000000D-01 0.1000000000D+01 + Atom Li1 Shell 13 P 1 bf 21 - 23 0.000000000000 0.000000000000 0.000000000000 + 0.9785000000D+01 0.1000000000D+01 + Atom Li1 Shell 14 P 1 bf 24 - 26 0.000000000000 0.000000000000 0.000000000000 + 0.2593000000D+01 0.1000000000D+01 + Atom Li1 Shell 15 P 1 bf 27 - 29 0.000000000000 0.000000000000 0.000000000000 + 0.6870000000D+00 0.1000000000D+01 + Atom Li1 Shell 16 D 1 bf 30 - 34 0.000000000000 0.000000000000 0.000000000000 + 0.3440000000D+00 0.1000000000D+01 + Atom Li1 Shell 17 D 1 bf 35 - 39 0.000000000000 0.000000000000 0.000000000000 + 0.1530000000D+00 0.1000000000D+01 + Atom Li1 Shell 18 D 1 bf 40 - 44 0.000000000000 0.000000000000 0.000000000000 + 0.6800000000D-01 0.1000000000D+01 + Atom Li1 Shell 19 D 1 bf 45 - 49 0.000000000000 0.000000000000 0.000000000000 + 0.1060200000D+02 0.1000000000D+01 + Atom Li1 Shell 20 D 1 bf 50 - 54 0.000000000000 0.000000000000 0.000000000000 + 0.3066000000D+01 0.1000000000D+01 + Atom Li1 Shell 21 F 1 bf 55 - 61 0.000000000000 0.000000000000 0.000000000000 + 0.2460000000D+00 0.1000000000D+01 + Atom Li1 Shell 22 F 1 bf 62 - 68 0.000000000000 0.000000000000 0.000000000000 + 0.1292000000D+00 0.1000000000D+01 + Atom Li1 Shell 23 F 1 bf 69 - 75 0.000000000000 0.000000000000 0.000000000000 + 0.6683000000D+01 0.1000000000D+01 + Atom Li1 Shell 24 G 1 bf 76 - 84 0.000000000000 0.000000000000 0.000000000000 + 0.2380000000D+00 0.1000000000D+01 + There are 29 symmetry adapted cartesian basis functions of AG symmetry. + There are 8 symmetry adapted cartesian basis functions of B1G symmetry. + There are 8 symmetry adapted cartesian basis functions of B2G symmetry. + There are 8 symmetry adapted cartesian basis functions of B3G symmetry. + There are 3 symmetry adapted cartesian basis functions of AU symmetry. + There are 16 symmetry adapted cartesian basis functions of B1U symmetry. + There are 16 symmetry adapted cartesian basis functions of B2U symmetry. + There are 16 symmetry adapted cartesian basis functions of B3U symmetry. + There are 21 symmetry adapted basis functions of AG symmetry. + There are 7 symmetry adapted basis functions of B1G symmetry. + There are 7 symmetry adapted basis functions of B2G symmetry. + There are 7 symmetry adapted basis functions of B3G symmetry. + There are 3 symmetry adapted basis functions of AU symmetry. + There are 13 symmetry adapted basis functions of B1U symmetry. + There are 13 symmetry adapted basis functions of B2U symmetry. + There are 13 symmetry adapted basis functions of B3U symmetry. + 84 basis functions, 122 primitive gaussians, 104 cartesian basis functions + 2 alpha electrons 1 beta electrons + nuclear repulsion energy 0.0000000000 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Tue Apr 9 11:15:19 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 84 RedAO= T EigKep= 7.01D-04 NBF= 21 7 7 7 3 13 13 13 + NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 21 7 7 7 3 13 13 13 + Leave Link 302 at Tue Apr 9 11:15:19 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Apr 9 11:15:19 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.80D-02 ExpMax= 6.60D+03 ExpMxC= 6.43D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -7.38871234771378 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1G) (A1G) + Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2G) + (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) + (T2U) (T2U) (T2U) (A2U) (T1U) (T1U) (T1U) (T2G) + (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) + (T1G) (T1G) (T1G) (T2G) (T2G) (T2G) (EG) (EG) + (A1G) (T2U) (T2U) (T2U) (A2U) (T1U) (T1U) (T1U) + (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) + (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) + (EG) (A1G) (T1U) (T1U) (T1U) (?A) (?A) (?A) (A2U) + (?A) (?A) (?A) (T2G) (T2G) (EG) (T2G) (EG) (A1G) + The electronic state of the initial guess is 2-A1G. + Leave Link 401 at Tue Apr 9 11:15:19 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=10978275. + IVT= 53512 IEndB= 53512 NGot= 33554432 MDV= 31846451 + LenX= 31846451 LenY= 31835194 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 3570 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -7.42852771187324 + DIIS: error= 3.74D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -7.42852771187324 IErMin= 1 ErrMin= 3.74D-02 + ErrMax= 3.74D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.24D-03 BMatP= 7.24D-03 + IDIUse=3 WtCom= 6.26D-01 WtEn= 3.74D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.103 Goal= None Shift= 0.000 + GapD= 0.103 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=2.32D-03 MaxDP=9.86D-02 OVMax= 2.13D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -7.43048081354508 Delta-E= -0.001953101672 Rises=F Damp=T + DIIS: error= 2.01D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -7.43048081354508 IErMin= 2 ErrMin= 2.01D-02 + ErrMax= 2.01D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-03 BMatP= 7.24D-03 + IDIUse=3 WtCom= 7.99D-01 WtEn= 2.01D-01 + Coeff-Com: -0.117D+01 0.217D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.935D+00 0.194D+01 + Gap= 0.079 Goal= None Shift= 0.000 + RMSDP=1.50D-03 MaxDP=5.82D-02 DE=-1.95D-03 OVMax= 1.72D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -7.43266058990796 Delta-E= -0.002179776363 Rises=F Damp=F + DIIS: error= 1.12D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -7.43266058990796 IErMin= 3 ErrMin= 1.12D-03 + ErrMax= 1.12D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.09D-06 BMatP= 2.13D-03 + IDIUse=3 WtCom= 9.89D-01 WtEn= 1.12D-02 + Coeff-Com: -0.182D+00 0.308D+00 0.874D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.180D+00 0.304D+00 0.876D+00 + Gap= 0.079 Goal= None Shift= 0.000 + RMSDP=5.65D-04 MaxDP=5.10D-02 DE=-2.18D-03 OVMax= 1.40D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -7.43269452861380 Delta-E= -0.000033938706 Rises=F Damp=F + DIIS: error= 1.63D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -7.43269452861380 IErMin= 4 ErrMin= 1.63D-04 + ErrMax= 1.63D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.48D-07 BMatP= 8.09D-06 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.63D-03 + Coeff-Com: 0.365D-02-0.705D-02-0.610D-01 0.106D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.364D-02-0.704D-02-0.609D-01 0.106D+01 + Gap= 0.079 Goal= None Shift= 0.000 + RMSDP=1.14D-04 MaxDP=6.54D-03 DE=-3.39D-05 OVMax= 1.33D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -7.43269522746138 Delta-E= -0.000000698848 Rises=F Damp=F + DIIS: error= 1.80D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -7.43269522746138 IErMin= 5 ErrMin= 1.80D-05 + ErrMax= 1.80D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.43D-09 BMatP= 2.48D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.187D-02 0.391D-02-0.824D-02-0.568D-01 0.106D+01 + Coeff: -0.187D-02 0.391D-02-0.824D-02-0.568D-01 0.106D+01 + Gap= 0.079 Goal= None Shift= 0.000 + RMSDP=6.17D-06 MaxDP=2.04D-04 DE=-6.99D-07 OVMax= 2.38D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -7.43269524012608 Delta-E= -0.000000012665 Rises=F Damp=F + DIIS: error= 2.43D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -7.43269524012608 IErMin= 6 ErrMin= 2.43D-06 + ErrMax= 2.43D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.16D-11 BMatP= 3.43D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.287D-03 0.494D-03 0.719D-03-0.285D-03-0.159D+00 0.116D+01 + Coeff: -0.287D-03 0.494D-03 0.719D-03-0.285D-03-0.159D+00 0.116D+01 + Gap= 0.079 Goal= None Shift= 0.000 + RMSDP=8.44D-07 MaxDP=3.30D-05 DE=-1.27D-08 OVMax= 3.25D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -7.43269524036063 Delta-E= -0.000000000235 Rises=F Damp=F + DIIS: error= 2.40D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -7.43269524036063 IErMin= 7 ErrMin= 2.40D-07 + ErrMax= 2.40D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.13D-13 BMatP= 6.16D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.242D-04 0.486D-04-0.163D-03-0.375D-03 0.721D-02-0.707D-01 + Coeff-Com: 0.106D+01 + Coeff: -0.242D-04 0.486D-04-0.163D-03-0.375D-03 0.721D-02-0.707D-01 + Coeff: 0.106D+01 + Gap= 0.079 Goal= None Shift= 0.000 + RMSDP=6.79D-08 MaxDP=4.22D-06 DE=-2.35D-10 OVMax= 3.24D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -7.43269524036251 Delta-E= -0.000000000002 Rises=F Damp=F + DIIS: error= 2.29D-08 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -7.43269524036251 IErMin= 8 ErrMin= 2.29D-08 + ErrMax= 2.29D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.61D-15 BMatP= 3.13D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.164D-05 0.295D-05 0.132D-05 0.228D-05-0.644D-03 0.613D-02 + Coeff-Com: -0.111D+00 0.111D+01 + Coeff: -0.164D-05 0.295D-05 0.132D-05 0.228D-05-0.644D-03 0.613D-02 + Coeff: -0.111D+00 0.111D+01 + Gap= 0.079 Goal= None Shift= 0.000 + RMSDP=7.18D-09 MaxDP=5.26D-07 DE=-1.88D-12 OVMax= 3.03D-07 + + SCF Done: E(ROHF) = -7.43269524036 A.U. after 8 cycles + NFock= 8 Conv=0.72D-08 -V/T= 2.0000 + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + = 0.000000000000E+00 + KE= 7.432652963747D+00 PE=-1.714627447639D+01 EE= 2.280926272284D+00 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7500, after 0.7500 + Leave Link 502 at Tue Apr 9 11:15:22 2019, MaxMem= 33554432 cpu: 2.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 48 NOp2=8 NOpUse= 48 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + Range of M.O.s used for correlation: 1 84 + NBasis= 84 NAE= 2 NBE= 1 NFC= 0 NFV= 0 + NROrb= 84 NOA= 2 NOB= 1 NVA= 82 NVB= 83 + + **** Warning!!: The largest alpha MO coefficient is 0.32149934D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.32115859D+02 + + Singles contribution to E2= -0.1632892112D-04 + Leave Link 801 at Tue Apr 9 11:15:23 2019, MaxMem= 33554432 cpu: 0.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 2 LenV= 33117786 + LASXX= 75964 LTotXX= 75964 LenRXX= 75964 + LTotAB= 80466 MaxLAS= 917280 LenRXY= 917280 + NonZer= 973728 LenScr= 2162688 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 3155932 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 2. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 1 LenV= 33117786 + LASXX= 38256 LTotXX= 38256 LenRXX= 38256 + LTotAB= 38343 MaxLAS= 458640 LenRXY= 458640 + NonZer= 486864 LenScr= 1441792 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 1938688 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 1. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1037927919D-03 E2= -0.5451724144D-03 + alpha-beta T2 = 0.2718168927D-02 E2= -0.3900464960D-01 + beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + ANorm= 0.1001411800D+01 + E2 = -0.3956615094D-01 EUMP2 = -0.74722613912987D+01 + (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 + E(PUHF)= -0.74326952404D+01 E(PMP2)= -0.74722613913D+01 + Leave Link 804 at Tue Apr 9 11:15:27 2019, MaxMem= 33554432 cpu: 4.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=10901352. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 3570 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + MP4(R+Q)= 0.36677127D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 4.2558969D-04 conv= 1.00D-05. + RLE energy= -0.0394551749 + E3= -0.35559713D-02 EROMP3= -0.74758173626D+01 + E4(SDQ)= -0.44051440D-03 ROMP4(SDQ)= -0.74762578770D+01 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.39454860E-01 E(Corr)= -7.4721501003 + NORM(A)= 0.10014002D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + Norm of the A-vectors is 1.1374755D-02 conv= 1.00D-05. + RLE energy= -0.0395977524 + DE(Corr)= -0.42998026E-01 E(CORR)= -7.4756932661 Delta=-3.54D-03 + NORM(A)= 0.10014139D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + Norm of the A-vectors is 1.1012728D-02 conv= 1.00D-05. + RLE energy= -0.0413349087 + DE(Corr)= -0.43019226E-01 E(CORR)= -7.4757144664 Delta=-2.12D-05 + NORM(A)= 0.10015957D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + Norm of the A-vectors is 6.3722420D-03 conv= 1.00D-05. + RLE energy= -0.0440360469 + DE(Corr)= -0.43283531E-01 E(CORR)= -7.4759787716 Delta=-2.64D-04 + NORM(A)= 0.10019399D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + Norm of the A-vectors is 1.0790526D-03 conv= 1.00D-05. + RLE energy= -0.0443176326 + DE(Corr)= -0.43697939E-01 E(CORR)= -7.4763931798 Delta=-4.14D-04 + NORM(A)= 0.10019839D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + Norm of the A-vectors is 1.8560286D-03 conv= 1.00D-05. + RLE energy= -0.0436370981 + DE(Corr)= -0.43741124E-01 E(CORR)= -7.4764363643 Delta=-4.32D-05 + NORM(A)= 0.10018897D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + Norm of the A-vectors is 3.1422347D-06 conv= 1.00D-05. + RLE energy= -0.0436374777 + DE(Corr)= -0.43637377E-01 E(CORR)= -7.4763326173 Delta= 1.04D-04 + NORM(A)= 0.10018898D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + Norm of the A-vectors is 5.9090587D-07 conv= 1.00D-05. + RLE energy= -0.0436374377 + DE(Corr)= -0.43637443E-01 E(CORR)= -7.4763326830 Delta=-6.57D-08 + NORM(A)= 0.10018898D+01 + CI/CC converged in 8 iterations to DelEn=-6.57D-08 Conv= 1.00D-07 ErrA1= 5.91D-07 Conv= 1.00D-05 + Largest amplitude= 1.44D-02 + Time for triples= 4.99 seconds. + T4(CCSD)= -0.34954554D-04 + T5(CCSD)= 0.68010589D-07 + CCSD(T)= -0.74763675695D+01 + Discarding MO integrals. + Leave Link 913 at Tue Apr 9 11:16:08 2019, MaxMem= 33554432 cpu: 7.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1G) (A1G) + Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2G) + (EG) (T2G) (T2G) (EG) (T1U) (T1U) (T1U) (A1G) + (?A) (?A) (?A) (?A) (?A) (A2U) (?A) (EG) (T2G) + (T2G) (EG) (T2G) (T1U) (T1U) (T1U) (A1G) (T2G) + (?B) (?B) (T2G) (?B) (?B) (?B) (T2G) (?B) (?A) + (?A) (?A) (A2U) (?A) (?A) (?A) (T2G) (EG) (T2G) + (EG) (T2G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) + (T1U) (T2G) (T2G) (T2G) (EG) (EG) (A1G) (T1U) + (T1U) (T1U) (?A) (?A) (A2U) (?A) (?A) (?A) (?A) + (T2G) (T2G) (T2G) (EG) (EG) (A1G) + The electronic state is 2-A1G. + Alpha occ. eigenvalues -- -2.48487 -0.19632 + Alpha virt. eigenvalues -- 0.01933 0.01933 0.01933 0.06365 0.08780 + Alpha virt. eigenvalues -- 0.08780 0.08780 0.18189 0.18189 0.18189 + Alpha virt. eigenvalues -- 0.18189 0.18189 0.29945 0.29945 0.29945 + Alpha virt. eigenvalues -- 0.30314 0.48395 0.48395 0.48395 0.48395 + Alpha virt. eigenvalues -- 0.48395 0.48395 0.48395 0.57410 0.57410 + Alpha virt. eigenvalues -- 0.57410 0.57410 0.57410 0.86416 0.86416 + Alpha virt. eigenvalues -- 0.86416 1.09442 1.23421 1.23421 1.23421 + Alpha virt. eigenvalues -- 1.23421 1.23421 1.23421 1.23421 1.23421 + Alpha virt. eigenvalues -- 1.23421 1.32707 1.32707 1.32707 1.32707 + Alpha virt. eigenvalues -- 1.32707 1.32707 1.32707 1.50240 1.50240 + Alpha virt. eigenvalues -- 1.50240 1.50240 1.50240 2.24988 2.24988 + Alpha virt. eigenvalues -- 2.24988 3.33394 6.92065 6.92065 6.92065 + Alpha virt. eigenvalues -- 9.27078 9.27078 9.27078 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0.00000 0.00000 0.00000 + 77 24G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 24G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 24G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 24G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 24G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 24G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 24G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 24G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 77 78 79 80 + 76 24G 0 0.00000 + 77 24G+1 0.00000 0.00000 + 78 24G-1 0.00000 0.00000 0.00000 + 79 24G+2 0.00000 0.00000 0.00000 0.00000 + 80 24G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 24G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 24G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 24G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 24G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 82 83 84 + 81 24G+3 0.00000 + 82 24G-3 0.00000 0.00000 + 83 24G+4 0.00000 0.00000 0.00000 + 84 24G-4 0.00000 0.00000 0.00000 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 Li 1S 1.51893 0.76334 0.75559 0.00775 + 2 2S 0.45056 0.21072 0.23984 -0.02911 + 3 3S 0.24315 0.23941 0.00373 0.23568 + 4 4S 0.52792 0.52925 -0.00133 0.53058 + 5 5S 0.25438 0.25413 0.00025 0.25389 + 6 6S 0.00015 0.00006 0.00009 -0.00003 + 7 7S 0.00046 0.00020 0.00027 -0.00007 + 8 8S 0.00445 0.00289 0.00156 0.00133 + 9 9PX 0.00000 0.00000 0.00000 0.00000 + 10 9PY 0.00000 0.00000 0.00000 0.00000 + 11 9PZ 0.00000 0.00000 0.00000 0.00000 + 12 10PX 0.00000 0.00000 0.00000 0.00000 + 13 10PY 0.00000 0.00000 0.00000 0.00000 + 14 10PZ 0.00000 0.00000 0.00000 0.00000 + 15 11PX 0.00000 0.00000 0.00000 0.00000 + 16 11PY 0.00000 0.00000 0.00000 0.00000 + 17 11PZ 0.00000 0.00000 0.00000 0.00000 + 18 12PX 0.00000 0.00000 0.00000 0.00000 + 19 12PY 0.00000 0.00000 0.00000 0.00000 + 20 12PZ 0.00000 0.00000 0.00000 0.00000 + 21 13PX 0.00000 0.00000 0.00000 0.00000 + 22 13PY 0.00000 0.00000 0.00000 0.00000 + 23 13PZ 0.00000 0.00000 0.00000 0.00000 + 24 14PX 0.00000 0.00000 0.00000 0.00000 + 25 14PY 0.00000 0.00000 0.00000 0.00000 + 26 14PZ 0.00000 0.00000 0.00000 0.00000 + 27 15PX 0.00000 0.00000 0.00000 0.00000 + 28 15PY 0.00000 0.00000 0.00000 0.00000 + 29 15PZ 0.00000 0.00000 0.00000 0.00000 + 30 16D 0 0.00000 0.00000 0.00000 0.00000 + 31 16D+1 0.00000 0.00000 0.00000 0.00000 + 32 16D-1 0.00000 0.00000 0.00000 0.00000 + 33 16D+2 0.00000 0.00000 0.00000 0.00000 + 34 16D-2 0.00000 0.00000 0.00000 0.00000 + 35 17D 0 0.00000 0.00000 0.00000 0.00000 + 36 17D+1 0.00000 0.00000 0.00000 0.00000 + 37 17D-1 0.00000 0.00000 0.00000 0.00000 + 38 17D+2 0.00000 0.00000 0.00000 0.00000 + 39 17D-2 0.00000 0.00000 0.00000 0.00000 + 40 18D 0 0.00000 0.00000 0.00000 0.00000 + 41 18D+1 0.00000 0.00000 0.00000 0.00000 + 42 18D-1 0.00000 0.00000 0.00000 0.00000 + 43 18D+2 0.00000 0.00000 0.00000 0.00000 + 44 18D-2 0.00000 0.00000 0.00000 0.00000 + 45 19D 0 0.00000 0.00000 0.00000 0.00000 + 46 19D+1 0.00000 0.00000 0.00000 0.00000 + 47 19D-1 0.00000 0.00000 0.00000 0.00000 + 48 19D+2 0.00000 0.00000 0.00000 0.00000 + 49 19D-2 0.00000 0.00000 0.00000 0.00000 + 50 20D 0 0.00000 0.00000 0.00000 0.00000 + 51 20D+1 0.00000 0.00000 0.00000 0.00000 + 52 20D-1 0.00000 0.00000 0.00000 0.00000 + 53 20D+2 0.00000 0.00000 0.00000 0.00000 + 54 20D-2 0.00000 0.00000 0.00000 0.00000 + 55 21F 0 0.00000 0.00000 0.00000 0.00000 + 56 21F+1 0.00000 0.00000 0.00000 0.00000 + 57 21F-1 0.00000 0.00000 0.00000 0.00000 + 58 21F+2 0.00000 0.00000 0.00000 0.00000 + 59 21F-2 0.00000 0.00000 0.00000 0.00000 + 60 21F+3 0.00000 0.00000 0.00000 0.00000 + 61 21F-3 0.00000 0.00000 0.00000 0.00000 + 62 22F 0 0.00000 0.00000 0.00000 0.00000 + 63 22F+1 0.00000 0.00000 0.00000 0.00000 + 64 22F-1 0.00000 0.00000 0.00000 0.00000 + 65 22F+2 0.00000 0.00000 0.00000 0.00000 + 66 22F-2 0.00000 0.00000 0.00000 0.00000 + 67 22F+3 0.00000 0.00000 0.00000 0.00000 + 68 22F-3 0.00000 0.00000 0.00000 0.00000 + 69 23F 0 0.00000 0.00000 0.00000 0.00000 + 70 23F+1 0.00000 0.00000 0.00000 0.00000 + 71 23F-1 0.00000 0.00000 0.00000 0.00000 + 72 23F+2 0.00000 0.00000 0.00000 0.00000 + 73 23F-2 0.00000 0.00000 0.00000 0.00000 + 74 23F+3 0.00000 0.00000 0.00000 0.00000 + 75 23F-3 0.00000 0.00000 0.00000 0.00000 + 76 24G 0 0.00000 0.00000 0.00000 0.00000 + 77 24G+1 0.00000 0.00000 0.00000 0.00000 + 78 24G-1 0.00000 0.00000 0.00000 0.00000 + 79 24G+2 0.00000 0.00000 0.00000 0.00000 + 80 24G-2 0.00000 0.00000 0.00000 0.00000 + 81 24G+3 0.00000 0.00000 0.00000 0.00000 + 82 24G-3 0.00000 0.00000 0.00000 0.00000 + 83 24G+4 0.00000 0.00000 0.00000 0.00000 + 84 24G-4 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 + 1 Li 3.000000 + Atomic-Atomic Spin Densities. + 1 + 1 Li 1.000000 + Mulliken charges and spin densities: + 1 2 + 1 Li 0.000000 1.000000 + Sum of Mulliken charges = 0.00000 1.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 Li 0.000000 1.000000 + Electronic spatial extent (au): = 18.6296 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -8.3525 YY= -8.3525 ZZ= -8.3525 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.0000 YY= 0.0000 ZZ= 0.0000 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -42.6539 YYYY= -42.6539 ZZZZ= -42.6539 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -14.2180 XXZZ= -14.2180 YYZZ= -14.2180 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 0.000000000000D+00 E-N=-1.714627460000D+01 KE= 7.432652963747D+00 + Symmetry AG KE= 7.432652963747D+00 + Symmetry B1G KE= 1.620583702394D-60 + Symmetry B2G KE= 1.865026919762D-60 + Symmetry B3G KE= 1.675038901772D-60 + Symmetry AU KE= 0.000000000000D+00 + Symmetry B1U KE= 0.000000000000D+00 + Symmetry B2U KE= 0.000000000000D+00 + Symmetry B3U KE= 0.000000000000D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1G)--O -2.484874 3.611918 + 2 (A1G)--O -0.196318 0.208817 + 3 (T1U)--V 0.019334 0.050442 + 4 (T1U)--V 0.019334 0.050442 + 5 (T1U)--V 0.019334 0.050442 + 6 (A1G)--V 0.063646 0.113307 + 7 (T1U)--V 0.087800 0.159312 + 8 (T1U)--V 0.087800 0.159312 + 9 (T1U)--V 0.087800 0.159312 + 10 (T2G)--V 0.181890 0.209748 + 11 (EG)--V 0.181890 0.209748 + 12 (T2G)--V 0.181890 0.209748 + 13 (T2G)--V 0.181890 0.209748 + 14 (EG)--V 0.181890 0.209748 + 15 (T1U)--V 0.299445 0.441502 + 16 (T1U)--V 0.299445 0.441502 + 17 (T1U)--V 0.299445 0.441502 + 18 (A1G)--V 0.303136 0.532213 + 19 V 0.483951 0.517357 + 20 V 0.483951 0.517357 + 21 V 0.483951 0.517357 + 22 V 0.483951 0.517357 + 23 V 0.483951 0.517357 + 24 (A2U)--V 0.483951 0.517357 + 25 V 0.483951 0.517357 + 26 (EG)--V 0.574105 0.660087 + 27 (T2G)--V 0.574105 0.660087 + 28 (T2G)--V 0.574105 0.660087 + 29 (EG)--V 0.574105 0.660087 + 30 (T2G)--V 0.574105 0.660087 + 31 (T1U)--V 0.864159 1.184482 + 32 (T1U)--V 0.864159 1.184482 + 33 (T1U)--V 0.864159 1.184482 + 34 (A1G)--V 1.094422 1.841053 + 35 (T2G)--V 1.234213 1.309000 + 36 V 1.234213 1.309000 + 37 V 1.234213 1.309000 + 38 (T2G)--V 1.234213 1.309000 + 39 V 1.234213 1.309000 + 40 V 1.234213 1.309000 + 41 V 1.234213 1.309000 + 42 (T2G)--V 1.234213 1.309000 + 43 V 1.234213 1.309000 + 44 V 1.327070 1.452182 + 45 V 1.327070 1.452182 + 46 V 1.327070 1.452182 + 47 (A2U)--V 1.327070 1.452182 + 48 V 1.327070 1.452182 + 49 V 1.327070 1.452182 + 50 V 1.327070 1.452182 + 51 (T2G)--V 1.502403 1.750065 + 52 (EG)--V 1.502403 1.750065 + 53 (T2G)--V 1.502403 1.750065 + 54 (EG)--V 1.502403 1.750065 + 55 (T2G)--V 1.502403 1.750065 + 56 (T1U)--V 2.249876 2.934285 + 57 (T1U)--V 2.249876 2.934285 + 58 (T1U)--V 2.249876 2.934285 + 59 (A1G)--V 3.333940 5.247819 + 60 (T1U)--V 6.920646 8.826930 + 61 (T1U)--V 6.920646 8.826930 + 62 (T1U)--V 6.920646 8.826930 + 63 (T2G)--V 9.270777 10.720477 + 64 (T2G)--V 9.270777 10.720477 + 65 (T2G)--V 9.270777 10.720477 + 66 (EG)--V 9.270777 10.720477 + 67 (EG)--V 9.270777 10.720477 + 68 (A1G)--V 11.047725 16.249808 + 69 (T1U)--V 26.800462 32.528387 + 70 (T1U)--V 26.800462 32.528387 + 71 (T1U)--V 26.800462 32.528387 + 72 V 27.798759 30.079778 + 73 V 27.798759 30.079778 + 74 (A2U)--V 27.798759 30.079778 + 75 V 27.798759 30.079778 + 76 V 27.798759 30.079778 + 77 V 27.798759 30.079778 + 78 V 27.798759 30.079778 + 79 (T2G)--V 39.062604 43.431357 + 80 (T2G)--V 39.062604 43.431357 + 81 (T2G)--V 39.062604 43.431357 + 82 (EG)--V 39.062604 43.431357 + 83 (EG)--V 39.062604 43.431357 + 84 (A1G)--V 48.820262 69.109152 + Total kinetic energy from orbitals= 7.641469770996D+00 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 Li(7) 0.16317 283.47303 101.15022 94.55642 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 Li(7) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Tue Apr 9 11:16:08 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\Gen\Li1(2)\LOOS\09-Apr-2019\0\\ + #p ROCCSD(T,FreezeInnerNobleGasCore) GEN pop=full gfprint\\G2\\0,2\Li\ + \Version=ES64L-G09RevD.01\State=2-A1G\HF=-7.4326952\MP2=-7.4722614\MP3 + =-7.4758174\PUHF=-7.4326952\PMP2-0=-7.4722614\MP4SDQ=-7.4762579\CCSD=- + 7.4763327\CCSD(T)=-7.4763676\RMSD=7.181e-09\PG=OH [O(Li1)]\\@ + + + I WANT IT ALL - RICH, THIN, AND CHOCOLATE. + Job cpu time: 0 days 0 hours 0 minutes 16.4 seconds. + File lengths (MBytes): RWF= 66 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Tue Apr 9 11:16:09 2019. diff --git a/G09/Small_core/Atoms/cvqz/Na.inp b/G09/Small_core/Atoms/cvqz/Na.inp new file mode 100644 index 0000000..c8b64b1 --- /dev/null +++ b/G09/Small_core/Atoms/cvqz/Na.inp @@ -0,0 +1,129 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) GEN pop=full gfprint + +G2 + +0,2 +Na + +Na 0 +S 16 1.00 + 1224000.0000000 0.478894D-05 + 183200.0000000 0.372395D-04 + 41700.0000000 0.195831D-03 + 11810.0000000 0.826698D-03 + 3853.0000000 0.300251D-02 + 1391.0000000 0.970310D-02 + 542.5000000 0.282337D-01 + 224.9000000 0.732058D-01 + 97.9300000 0.162897D+00 + 44.3100000 0.288708D+00 + 20.6500000 0.346829D+00 + 9.7290000 0.206865D+00 + 4.2280000 0.328009D-01 + 1.9690000 -0.647736D-03 + 0.8890000 0.145878D-02 + 0.3964000 -0.178346D-03 +S 16 1.00 + 1224000.0000000 -0.116958D-05 + 183200.0000000 -0.909110D-05 + 41700.0000000 -0.478499D-04 + 11810.0000000 -0.201962D-03 + 3853.0000000 -0.735837D-03 + 1391.0000000 -0.238746D-02 + 542.5000000 -0.704969D-02 + 224.9000000 -0.187856D-01 + 97.9300000 -0.446153D-01 + 44.3100000 -0.897741D-01 + 20.6500000 -0.142940D+00 + 9.7290000 -0.124315D+00 + 4.2280000 0.999648D-01 + 1.9690000 0.417080D+00 + 0.8890000 0.475123D+00 + 0.3964000 0.163268D+00 +S 16 1.00 + 1224000.0000000 0.175871D-06 + 183200.0000000 0.136594D-05 + 41700.0000000 0.719795D-05 + 11810.0000000 0.303349D-04 + 3853.0000000 0.110752D-03 + 1391.0000000 0.358596D-03 + 542.5000000 0.106272D-02 + 224.9000000 0.282687D-02 + 97.9300000 0.676742D-02 + 44.3100000 0.136480D-01 + 20.6500000 0.222814D-01 + 9.7290000 0.196011D-01 + 4.2280000 -0.167708D-01 + 1.9690000 -0.773734D-01 + 0.8890000 -0.113501D+00 + 0.3964000 -0.139130D+00 +S 1 1.00 + 0.0699300 1.0000000 +S 1 1.00 + 0.0328900 1.0000000 +S 1 1.00 + 0.0161200 1.0000000 +S 1 1.00 + 24.2820000 1.0000000 +S 1 1.00 + 4.8740000 1.0000000 +S 1 1.00 + 0.9780000 1.0000000 +P 9 1.00 + 413.4000000 0.908196D-03 + 97.9800000 0.741773D-02 + 31.3700000 0.357464D-01 + 11.6200000 0.118520D+00 + 4.6710000 0.261403D+00 + 1.9180000 0.378395D+00 + 0.7775000 0.334632D+00 + 0.3013000 0.126844D+00 + 0.2275000 -0.147117D-01 +P 9 1.00 + 413.4000000 -0.901741D-04 + 97.9800000 -0.739342D-03 + 31.3700000 -0.357309D-02 + 11.6200000 -0.120142D-01 + 4.6710000 -0.267178D-01 + 1.9180000 -0.392753D-01 + 0.7775000 -0.376083D-01 + 0.3013000 -0.433228D-01 + 0.2275000 0.518003D-01 +P 1 1.00 + 0.0752700 1.0000000 +P 1 1.00 + 0.0312600 1.0000000 +P 1 1.00 + 0.0134200 1.0000000 +P 1 1.00 + 4.4660000 1.0000000 +P 1 1.00 + 1.6890000 1.0000000 +P 1 1.00 + 0.6380000 1.0000000 +D 1 1.00 + 0.1538000 1.0000000 +D 1 1.00 + 0.0865000 1.0000000 +D 1 1.00 + 0.0487000 1.0000000 +D 1 1.00 + 8.6060000 1.0000000 +D 1 1.00 + 3.1370000 1.0000000 +D 1 1.00 + 1.1440000 1.0000000 +F 1 1.00 + 0.1912000 1.0000000 +F 1 1.00 + 0.1036000 1.0000000 +F 1 1.00 + 6.2580000 1.0000000 +F 1 1.00 + 2.1730000 1.0000000 +G 1 1.00 + 0.1722000 1.0000000 +G 1 1.00 + 4.0970000 1.0000000 +**** + diff --git a/G09/Small_core/Atoms/cvqz/Na.out b/G09/Small_core/Atoms/cvqz/Na.out new file mode 100644 index 0000000..5c99c24 --- /dev/null +++ b/G09/Small_core/Atoms/cvqz/Na.out @@ -0,0 +1,7355 @@ + Entering Gaussian System, Link 0=g09 + Input=Na.inp + Output=Na.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/44026/Gau-35697.inp" -scrdir="/mnt/beegfs/tmpdir/44026/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 35698. + + 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 + 9-Apr-2019 + ****************************************** + --------------------------------------------------------- + #p ROCCSD(T,FreezeInnerNobleGasCore) GEN pop=full gfprint + --------------------------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=7,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Tue Apr 9 11:16:09 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 2 + Na + + NAtoms= 1 NQM= 1 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 + IAtWgt= 23 + AtmWgt= 22.9897697 + NucSpn= 3 + AtZEff= 0.0000000 + NQMom= 10.4000000 + NMagM= 2.2175200 + AtZNuc= 11.0000000 + Leave Link 101 at Tue Apr 9 11:16:09 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 11 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Stoichiometry Na(2) + Framework group OH[O(Na)] + Deg. of freedom 0 + Full point group OH NOp 48 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 11 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Leave Link 202 at Tue Apr 9 11:16:09 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + General basis read from cards: (5D, 7F) + Centers: 1 + S 16 1.00 + Exponent= 1.2240000000D+06 Coefficients= 4.7889400000D-06 + Exponent= 1.8320000000D+05 Coefficients= 3.7239500000D-05 + Exponent= 4.1700000000D+04 Coefficients= 1.9583100000D-04 + Exponent= 1.1810000000D+04 Coefficients= 8.2669800000D-04 + Exponent= 3.8530000000D+03 Coefficients= 3.0025100000D-03 + Exponent= 1.3910000000D+03 Coefficients= 9.7031000000D-03 + Exponent= 5.4250000000D+02 Coefficients= 2.8233700000D-02 + Exponent= 2.2490000000D+02 Coefficients= 7.3205800000D-02 + Exponent= 9.7930000000D+01 Coefficients= 1.6289700000D-01 + Exponent= 4.4310000000D+01 Coefficients= 2.8870800000D-01 + Exponent= 2.0650000000D+01 Coefficients= 3.4682900000D-01 + Exponent= 9.7290000000D+00 Coefficients= 2.0686500000D-01 + Exponent= 4.2280000000D+00 Coefficients= 3.2800900000D-02 + Exponent= 1.9690000000D+00 Coefficients= -6.4773600000D-04 + Exponent= 8.8900000000D-01 Coefficients= 1.4587800000D-03 + Exponent= 3.9640000000D-01 Coefficients= -1.7834600000D-04 + S 16 1.00 + Exponent= 1.2240000000D+06 Coefficients= -1.1695800000D-06 + Exponent= 1.8320000000D+05 Coefficients= -9.0911000000D-06 + Exponent= 4.1700000000D+04 Coefficients= -4.7849900000D-05 + Exponent= 1.1810000000D+04 Coefficients= -2.0196200000D-04 + Exponent= 3.8530000000D+03 Coefficients= -7.3583700000D-04 + Exponent= 1.3910000000D+03 Coefficients= -2.3874600000D-03 + Exponent= 5.4250000000D+02 Coefficients= -7.0496900000D-03 + Exponent= 2.2490000000D+02 Coefficients= -1.8785600000D-02 + Exponent= 9.7930000000D+01 Coefficients= -4.4615300000D-02 + Exponent= 4.4310000000D+01 Coefficients= -8.9774100000D-02 + Exponent= 2.0650000000D+01 Coefficients= -1.4294000000D-01 + Exponent= 9.7290000000D+00 Coefficients= -1.2431500000D-01 + Exponent= 4.2280000000D+00 Coefficients= 9.9964800000D-02 + Exponent= 1.9690000000D+00 Coefficients= 4.1708000000D-01 + Exponent= 8.8900000000D-01 Coefficients= 4.7512300000D-01 + Exponent= 3.9640000000D-01 Coefficients= 1.6326800000D-01 + S 16 1.00 + Exponent= 1.2240000000D+06 Coefficients= 1.7587100000D-07 + Exponent= 1.8320000000D+05 Coefficients= 1.3659400000D-06 + Exponent= 4.1700000000D+04 Coefficients= 7.1979500000D-06 + Exponent= 1.1810000000D+04 Coefficients= 3.0334900000D-05 + Exponent= 3.8530000000D+03 Coefficients= 1.1075200000D-04 + Exponent= 1.3910000000D+03 Coefficients= 3.5859600000D-04 + Exponent= 5.4250000000D+02 Coefficients= 1.0627200000D-03 + Exponent= 2.2490000000D+02 Coefficients= 2.8268700000D-03 + Exponent= 9.7930000000D+01 Coefficients= 6.7674200000D-03 + Exponent= 4.4310000000D+01 Coefficients= 1.3648000000D-02 + Exponent= 2.0650000000D+01 Coefficients= 2.2281400000D-02 + Exponent= 9.7290000000D+00 Coefficients= 1.9601100000D-02 + Exponent= 4.2280000000D+00 Coefficients= -1.6770800000D-02 + Exponent= 1.9690000000D+00 Coefficients= -7.7373400000D-02 + Exponent= 8.8900000000D-01 Coefficients= -1.1350100000D-01 + Exponent= 3.9640000000D-01 Coefficients= -1.3913000000D-01 + S 1 1.00 + Exponent= 6.9930000000D-02 Coefficients= 1.0000000000D+00 + S 1 1.00 + Exponent= 3.2890000000D-02 Coefficients= 1.0000000000D+00 + S 1 1.00 + Exponent= 1.6120000000D-02 Coefficients= 1.0000000000D+00 + S 1 1.00 + Exponent= 2.4282000000D+01 Coefficients= 1.0000000000D+00 + S 1 1.00 + Exponent= 4.8740000000D+00 Coefficients= 1.0000000000D+00 + S 1 1.00 + Exponent= 9.7800000000D-01 Coefficients= 1.0000000000D+00 + P 9 1.00 + Exponent= 4.1340000000D+02 Coefficients= 9.0819600000D-04 + Exponent= 9.7980000000D+01 Coefficients= 7.4177300000D-03 + Exponent= 3.1370000000D+01 Coefficients= 3.5746400000D-02 + Exponent= 1.1620000000D+01 Coefficients= 1.1852000000D-01 + Exponent= 4.6710000000D+00 Coefficients= 2.6140300000D-01 + Exponent= 1.9180000000D+00 Coefficients= 3.7839500000D-01 + Exponent= 7.7750000000D-01 Coefficients= 3.3463200000D-01 + Exponent= 3.0130000000D-01 Coefficients= 1.2684400000D-01 + Exponent= 2.2750000000D-01 Coefficients= -1.4711700000D-02 + P 9 1.00 + Exponent= 4.1340000000D+02 Coefficients= -9.0174100000D-05 + Exponent= 9.7980000000D+01 Coefficients= -7.3934200000D-04 + Exponent= 3.1370000000D+01 Coefficients= -3.5730900000D-03 + Exponent= 1.1620000000D+01 Coefficients= -1.2014200000D-02 + Exponent= 4.6710000000D+00 Coefficients= -2.6717800000D-02 + Exponent= 1.9180000000D+00 Coefficients= -3.9275300000D-02 + Exponent= 7.7750000000D-01 Coefficients= -3.7608300000D-02 + Exponent= 3.0130000000D-01 Coefficients= -4.3322800000D-02 + Exponent= 2.2750000000D-01 Coefficients= 5.1800300000D-02 + P 1 1.00 + Exponent= 7.5270000000D-02 Coefficients= 1.0000000000D+00 + P 1 1.00 + Exponent= 3.1260000000D-02 Coefficients= 1.0000000000D+00 + P 1 1.00 + Exponent= 1.3420000000D-02 Coefficients= 1.0000000000D+00 + P 1 1.00 + Exponent= 4.4660000000D+00 Coefficients= 1.0000000000D+00 + P 1 1.00 + Exponent= 1.6890000000D+00 Coefficients= 1.0000000000D+00 + P 1 1.00 + Exponent= 6.3800000000D-01 Coefficients= 1.0000000000D+00 + D 1 1.00 + Exponent= 1.5380000000D-01 Coefficients= 1.0000000000D+00 + D 1 1.00 + Exponent= 8.6500000000D-02 Coefficients= 1.0000000000D+00 + D 1 1.00 + Exponent= 4.8700000000D-02 Coefficients= 1.0000000000D+00 + D 1 1.00 + Exponent= 8.6060000000D+00 Coefficients= 1.0000000000D+00 + D 1 1.00 + Exponent= 3.1370000000D+00 Coefficients= 1.0000000000D+00 + D 1 1.00 + Exponent= 1.1440000000D+00 Coefficients= 1.0000000000D+00 + F 1 1.00 + Exponent= 1.9120000000D-01 Coefficients= 1.0000000000D+00 + F 1 1.00 + Exponent= 1.0360000000D-01 Coefficients= 1.0000000000D+00 + F 1 1.00 + Exponent= 6.2580000000D+00 Coefficients= 1.0000000000D+00 + F 1 1.00 + Exponent= 2.1730000000D+00 Coefficients= 1.0000000000D+00 + G 1 1.00 + Exponent= 1.7220000000D-01 Coefficients= 1.0000000000D+00 + G 1 1.00 + Exponent= 4.0970000000D+00 Coefficients= 1.0000000000D+00 + **** + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 19 primitive shells out of 90 were deleted. + AO basis set (Overlap normalization): + Atom Na1 Shell 1 S 14 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 + 0.1224000000D+07 0.4792154615D-05 + 0.1832000000D+06 0.3726449110D-04 + 0.4170000000D+05 0.1959625193D-03 + 0.1181000000D+05 0.8272533864D-03 + 0.3853000000D+04 0.3004534110D-02 + 0.1391000000D+04 0.9709681090D-02 + 0.5425000000D+03 0.2825320047D-01 + 0.2249000000D+03 0.7325825461D-01 + 0.9793000000D+02 0.1630236825D+00 + 0.4431000000D+02 0.2889714955D+00 + 0.2065000000D+02 0.3472702117D+00 + 0.9729000000D+01 0.2072685447D+00 + 0.4228000000D+01 0.3243841434D-01 + 0.1969000000D+01 -0.2078943327D-02 + Atom Na1 Shell 2 S 10 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 + 0.1391000000D+04 -0.1292936994D-04 + 0.5425000000D+03 -0.1569396951D-03 + 0.2249000000D+03 -0.1036932547D-02 + 0.9793000000D+02 -0.5664146644D-02 + 0.4431000000D+02 -0.2308541221D-01 + 0.2065000000D+02 -0.6971154192D-01 + 0.9729000000D+01 -0.8872047596D-01 + 0.4228000000D+01 0.1294285087D+00 + 0.1969000000D+01 0.4857555646D+00 + 0.8890000000D+00 0.5097058170D+00 + Atom Na1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 + 0.2249000000D+03 -0.6495730902D-04 + 0.4431000000D+02 -0.4938264843D-03 + 0.2065000000D+02 0.7905361298D-03 + 0.9729000000D+01 0.4544575310D-03 + 0.4228000000D+01 -0.3389220819D-02 + 0.1969000000D+01 -0.6468630557D-01 + 0.8890000000D+00 -0.2384808502D+00 + 0.3964000000D+00 -0.7327577487D+00 + Atom Na1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 + 0.6993000000D-01 0.1000000000D+01 + Atom Na1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000 + 0.3289000000D-01 0.1000000000D+01 + Atom Na1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 0.000000000000 + 0.1612000000D-01 0.1000000000D+01 + Atom Na1 Shell 7 S 1 bf 7 - 7 0.000000000000 0.000000000000 0.000000000000 + 0.2428200000D+02 0.1000000000D+01 + Atom Na1 Shell 8 S 1 bf 8 - 8 0.000000000000 0.000000000000 0.000000000000 + 0.4874000000D+01 0.1000000000D+01 + Atom Na1 Shell 9 S 1 bf 9 - 9 0.000000000000 0.000000000000 0.000000000000 + 0.9780000000D+00 0.1000000000D+01 + Atom Na1 Shell 10 P 8 bf 10 - 12 0.000000000000 0.000000000000 0.000000000000 + 0.4134000000D+03 0.9089668641D-03 + 0.9798000000D+02 0.7423195038D-02 + 0.3137000000D+02 0.3576976302D-01 + 0.1162000000D+02 0.1185485157D+00 + 0.4671000000D+01 0.2614016144D+00 + 0.1918000000D+01 0.3782175436D+00 + 0.7775000000D+00 0.3336340335D+00 + 0.3013000000D+00 0.1179636479D+00 + Atom Na1 Shell 11 P 7 bf 13 - 15 0.000000000000 0.000000000000 0.000000000000 + 0.3137000000D+02 -0.5013659002D-03 + 0.1162000000D+02 -0.9915860749D-02 + 0.4671000000D+01 -0.3270899287D-01 + 0.1918000000D+01 -0.7693337050D-01 + 0.7775000000D+00 -0.2098547354D+00 + 0.3013000000D+00 -0.1513205067D+01 + 0.2275000000D+00 0.2482583570D+01 + Atom Na1 Shell 12 P 1 bf 16 - 18 0.000000000000 0.000000000000 0.000000000000 + 0.7527000000D-01 0.1000000000D+01 + Atom Na1 Shell 13 P 1 bf 19 - 21 0.000000000000 0.000000000000 0.000000000000 + 0.3126000000D-01 0.1000000000D+01 + Atom Na1 Shell 14 P 1 bf 22 - 24 0.000000000000 0.000000000000 0.000000000000 + 0.1342000000D-01 0.1000000000D+01 + Atom Na1 Shell 15 P 1 bf 25 - 27 0.000000000000 0.000000000000 0.000000000000 + 0.4466000000D+01 0.1000000000D+01 + Atom Na1 Shell 16 P 1 bf 28 - 30 0.000000000000 0.000000000000 0.000000000000 + 0.1689000000D+01 0.1000000000D+01 + Atom Na1 Shell 17 P 1 bf 31 - 33 0.000000000000 0.000000000000 0.000000000000 + 0.6380000000D+00 0.1000000000D+01 + Atom Na1 Shell 18 D 1 bf 34 - 38 0.000000000000 0.000000000000 0.000000000000 + 0.1538000000D+00 0.1000000000D+01 + Atom Na1 Shell 19 D 1 bf 39 - 43 0.000000000000 0.000000000000 0.000000000000 + 0.8650000000D-01 0.1000000000D+01 + Atom Na1 Shell 20 D 1 bf 44 - 48 0.000000000000 0.000000000000 0.000000000000 + 0.4870000000D-01 0.1000000000D+01 + Atom Na1 Shell 21 D 1 bf 49 - 53 0.000000000000 0.000000000000 0.000000000000 + 0.8606000000D+01 0.1000000000D+01 + Atom Na1 Shell 22 D 1 bf 54 - 58 0.000000000000 0.000000000000 0.000000000000 + 0.3137000000D+01 0.1000000000D+01 + Atom Na1 Shell 23 D 1 bf 59 - 63 0.000000000000 0.000000000000 0.000000000000 + 0.1144000000D+01 0.1000000000D+01 + Atom Na1 Shell 24 F 1 bf 64 - 70 0.000000000000 0.000000000000 0.000000000000 + 0.1912000000D+00 0.1000000000D+01 + Atom Na1 Shell 25 F 1 bf 71 - 77 0.000000000000 0.000000000000 0.000000000000 + 0.1036000000D+00 0.1000000000D+01 + Atom Na1 Shell 26 F 1 bf 78 - 84 0.000000000000 0.000000000000 0.000000000000 + 0.6258000000D+01 0.1000000000D+01 + Atom Na1 Shell 27 F 1 bf 85 - 91 0.000000000000 0.000000000000 0.000000000000 + 0.2173000000D+01 0.1000000000D+01 + Atom Na1 Shell 28 G 1 bf 92 - 100 0.000000000000 0.000000000000 0.000000000000 + 0.1722000000D+00 0.1000000000D+01 + Atom Na1 Shell 29 G 1 bf 101 - 109 0.000000000000 0.000000000000 0.000000000000 + 0.4097000000D+01 0.1000000000D+01 + There are 39 symmetry adapted cartesian basis functions of AG symmetry. + There are 12 symmetry adapted cartesian basis functions of B1G symmetry. + There are 12 symmetry adapted cartesian basis functions of B2G symmetry. + There are 12 symmetry adapted cartesian basis functions of B3G symmetry. + There are 4 symmetry adapted cartesian basis functions of AU symmetry. + There are 20 symmetry adapted cartesian basis functions of B1U symmetry. + There are 20 symmetry adapted cartesian basis functions of B2U symmetry. + There are 20 symmetry adapted cartesian basis functions of B3U symmetry. + There are 27 symmetry adapted basis functions of AG symmetry. + There are 10 symmetry adapted basis functions of B1G symmetry. + There are 10 symmetry adapted basis functions of B2G symmetry. + There are 10 symmetry adapted basis functions of B3G symmetry. + There are 4 symmetry adapted basis functions of AU symmetry. + There are 16 symmetry adapted basis functions of B1U symmetry. + There are 16 symmetry adapted basis functions of B2U symmetry. + There are 16 symmetry adapted basis functions of B3U symmetry. + 109 basis functions, 207 primitive gaussians, 139 cartesian basis functions + 6 alpha electrons 5 beta electrons + nuclear repulsion energy 0.0000000000 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Tue Apr 9 11:16:09 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 109 RedAO= T EigKep= 4.81D-03 NBF= 27 10 10 10 4 16 16 16 + NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 27 10 10 10 4 16 16 16 + Leave Link 302 at Tue Apr 9 11:16:10 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Apr 9 11:16:10 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.34D-02 ExpMax= 1.22D+06 ExpMxC= 5.43D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -161.644773694361 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) + Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2G) + (T2G) (T2G) (EG) (EG) (A1G) (T1U) (T1U) (T1U) + (T2G) (T2G) (T2G) (EG) (EG) (T2U) (T2U) (T2U) + (A2U) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (T2G) + (T2G) (T2G) (EG) (EG) (T1G) (T1G) (T1G) (T2G) + (T2G) (T2G) (EG) (EG) (A1G) (T2U) (T2U) (T2U) + (A2U) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) + (T2G) (T2G) (T2G) (EG) (EG) (A1G) (?A) (?A) (?A) + (A2U) (?A) (?A) (?A) (T1U) (T1U) (T1U) (T2G) (T2G) + (T2G) (EG) (EG) (T2G) (T2G) (T2G) (?B) (?B) (?B) + (?B) (?B) (?B) (A1G) (?A) (?A) (?A) (?A) (A2U) + (?A) (?A) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) + (T1U) (A1G) + The electronic state of the initial guess is 2-A1G. + Leave Link 401 at Tue Apr 9 11:16:10 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=22660645. + IVT= 79712 IEndB= 79712 NGot= 33554432 MDV= 28866152 + LenX= 28866152 LenY= 28846390 + 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= 5995 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -161.836502064317 + DIIS: error= 8.00D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -161.836502064317 IErMin= 1 ErrMin= 8.00D-02 + ErrMax= 8.00D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.16D-01 BMatP= 2.16D-01 + IDIUse=3 WtCom= 2.00D-01 WtEn= 8.00D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.090 Goal= None Shift= 0.000 + GapD= 0.090 DampG=0.500 DampE=0.500 DampFc=0.2500 IDamp=-1. + Damping current iteration by 2.50D-01 + RMSDP=1.61D-03 MaxDP=9.90D-02 OVMax= 2.68D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -161.842035412618 Delta-E= -0.005533348301 Rises=F Damp=T + DIIS: error= 5.89D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -161.842035412618 IErMin= 2 ErrMin= 5.89D-02 + ErrMax= 5.89D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-01 BMatP= 2.16D-01 + IDIUse=3 WtCom= 4.11D-01 WtEn= 5.89D-01 + Coeff-Com: -0.303D+01 0.403D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.125D+01 0.225D+01 + Gap= 0.071 Goal= None Shift= 0.000 + RMSDP=1.37D-03 MaxDP=6.81D-02 DE=-5.53D-03 OVMax= 2.08D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -161.858529807011 Delta-E= -0.016494394393 Rises=F Damp=F + DIIS: error= 2.96D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -161.858529807011 IErMin= 3 ErrMin= 2.96D-03 + ErrMax= 2.96D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.63D-04 BMatP= 1.24D-01 + IDIUse=3 WtCom= 9.70D-01 WtEn= 2.96D-02 + Coeff-Com: 0.874D+00-0.119D+01 0.132D+01 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.848D+00-0.115D+01 0.131D+01 + Gap= 0.070 Goal= None Shift= 0.000 + RMSDP=1.28D-03 MaxDP=1.48D-01 DE=-1.65D-02 OVMax= 2.72D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -161.858650736503 Delta-E= -0.000120929491 Rises=F Damp=F + DIIS: error= 4.50D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -161.858650736503 IErMin= 4 ErrMin= 4.50D-04 + ErrMax= 4.50D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.06D-06 BMatP= 3.63D-04 + IDIUse=3 WtCom= 9.96D-01 WtEn= 4.50D-03 + Coeff-Com: 0.109D+00-0.148D+00 0.141D+00 0.898D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.108D+00-0.147D+00 0.140D+00 0.898D+00 + Gap= 0.071 Goal= None Shift= 0.000 + RMSDP=6.34D-04 MaxDP=7.40D-02 DE=-1.21D-04 OVMax= 1.62D-02 + + Cycle 5 Pass 1 IDiag 1: + E= -161.858675676663 Delta-E= -0.000024940160 Rises=F Damp=F + DIIS: error= 1.30D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -161.858675676663 IErMin= 5 ErrMin= 1.30D-04 + ErrMax= 1.30D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-07 BMatP= 4.06D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.30D-03 + Coeff-Com: 0.357D-02-0.478D-02 0.473D-04 0.133D+00 0.869D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.357D-02-0.477D-02 0.473D-04 0.132D+00 0.869D+00 + Gap= 0.071 Goal= None Shift= 0.000 + RMSDP=9.99D-05 MaxDP=1.15D-02 DE=-2.49D-05 OVMax= 2.39D-03 + + Cycle 6 Pass 1 IDiag 1: + E= -161.858676439406 Delta-E= -0.000000762743 Rises=F Damp=F + DIIS: error= 6.55D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -161.858676439406 IErMin= 6 ErrMin= 6.55D-06 + ErrMax= 6.55D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-09 BMatP= 1.62D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.116D-02-0.154D-02 0.523D-03-0.170D-01-0.616D-01 0.108D+01 + Coeff: 0.116D-02-0.154D-02 0.523D-03-0.170D-01-0.616D-01 0.108D+01 + Gap= 0.071 Goal= None Shift= 0.000 + RMSDP=2.96D-06 MaxDP=3.21D-04 DE=-7.63D-07 OVMax= 9.11D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -161.858676441368 Delta-E= -0.000000001962 Rises=F Damp=F + DIIS: error= 6.52D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -161.858676441368 IErMin= 7 ErrMin= 6.52D-07 + ErrMax= 6.52D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.89D-12 BMatP= 1.14D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.165D-04-0.269D-04 0.195D-03 0.296D-03 0.205D-02-0.794D-01 + Coeff-Com: 0.108D+01 + Coeff: 0.165D-04-0.269D-04 0.195D-03 0.296D-03 0.205D-02-0.794D-01 + Coeff: 0.108D+01 + Gap= 0.071 Goal= None Shift= 0.000 + RMSDP=4.31D-07 MaxDP=5.05D-05 DE=-1.96D-09 OVMax= 9.81D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -161.858676441387 Delta-E= -0.000000000019 Rises=F Damp=F + DIIS: error= 2.10D-08 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -161.858676441387 IErMin= 8 ErrMin= 2.10D-08 + ErrMax= 2.10D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.12D-15 BMatP= 6.89D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.487D-05-0.629D-05-0.516D-05-0.123D-04-0.117D-03 0.477D-02 + Coeff-Com: -0.804D-01 0.108D+01 + Coeff: 0.487D-05-0.629D-05-0.516D-05-0.123D-04-0.117D-03 0.477D-02 + Coeff: -0.804D-01 0.108D+01 + Gap= 0.071 Goal= None Shift= 0.000 + RMSDP=1.00D-08 MaxDP=1.21D-06 DE=-1.92D-11 OVMax= 1.99D-07 + + Cycle 9 Pass 1 IDiag 1: + E= -161.858676441387 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 3.48D-09 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 8 EnMin= -161.858676441387 IErMin= 9 ErrMin= 3.48D-09 + ErrMax= 3.48D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-16 BMatP= 7.12D-15 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.469D-06-0.655D-06 0.151D-05-0.698D-05-0.129D-04-0.154D-03 + Coeff-Com: 0.750D-02-0.159D+00 0.115D+01 + Coeff: 0.469D-06-0.655D-06 0.151D-05-0.698D-05-0.129D-04-0.154D-03 + Coeff: 0.750D-02-0.159D+00 0.115D+01 + Gap= 0.071 Goal= None Shift= 0.000 + RMSDP=2.15D-09 MaxDP=2.58D-07 DE= 1.99D-13 OVMax= 4.14D-08 + + SCF Done: E(ROHF) = -161.858676441 A.U. after 9 cycles + NFock= 9 Conv=0.22D-08 -V/T= 2.0000 + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + = 0.000000000000E+00 + KE= 1.618582338070D+02 PE=-3.897337768657D+02 EE= 6.601686661739D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7500, after 0.7500 + Leave Link 502 at Tue Apr 9 11:16:16 2019, MaxMem= 33554432 cpu: 5.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 48 NOp2=8 NOpUse= 48 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + ExpMin= 1.34D-02 ExpMax= 1.22D+06 ExpMxC= 5.43D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 7.51D-05 + Largest core mixing into a valence orbital is 1.37D-05 + Largest valence mixing into a core orbital is 7.50D-05 + Largest core mixing into a valence orbital is 1.36D-05 + Range of M.O.s used for correlation: 2 109 + NBasis= 109 NAE= 6 NBE= 5 NFC= 1 NFV= 0 + NROrb= 108 NOA= 5 NOB= 4 NVA= 103 NVB= 104 + + **** Warning!!: The largest alpha MO coefficient is 0.13182025D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.13181641D+02 + + Singles contribution to E2= -0.3306207125D-04 + Leave Link 801 at Tue Apr 9 11:16:17 2019, MaxMem= 33554432 cpu: 1.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 5 LenV= 32943701 + LASXX= 388262 LTotXX= 388262 LenRXX= 388262 + LTotAB= 403786 MaxLAS= 5254200 LenRXY= 5254200 + NonZer= 5526360 LenScr= 8847360 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 14489822 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 5. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 4 LenV= 32943701 + LASXX= 311172 LTotXX= 311172 LenRXX= 4203360 + LTotAB= 292829 MaxLAS= 4203360 LenRXY= 292829 + NonZer= 4421088 LenScr= 7208960 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 11705149 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.3846836026D-02 E2= -0.3857036175D-01 + alpha-beta T2 = 0.1864593141D-01 E2= -0.2218135430D+00 + beta-beta T2 = 0.3263167565D-02 E2= -0.3619086667D-01 + ANorm= 0.1012804600D+01 + E2 = -0.2966078335D+00 EUMP2 = -0.16215528427484D+03 + (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 + E(PUHF)= -0.16185867644D+03 E(PMP2)= -0.16215528427D+03 + Leave Link 804 at Tue Apr 9 11:16:33 2019, MaxMem= 33554432 cpu: 15.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 1 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=22507842. + 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= 5995 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + MP4(R+Q)= 0.51198913D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 9.8776413D-03 conv= 1.00D-05. + RLE energy= -0.2946799551 + E3= -0.31806850D-02 EROMP3= -0.16215846496D+03 + E4(SDQ)= -0.44893043D-03 ROMP4(SDQ)= -0.16215891389D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.29466734 E(Corr)= -162.15334378 + NORM(A)= 0.10125816D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 7.6292890D-02 conv= 1.00D-05. + RLE energy= -0.2951807417 + DE(Corr)= -0.29780650 E(CORR)= -162.15648294 Delta=-3.14D-03 + NORM(A)= 0.10126130D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 6.5297445D-02 conv= 1.00D-05. + RLE energy= -0.2976033979 + DE(Corr)= -0.29813996 E(CORR)= -162.15681640 Delta=-3.33D-04 + NORM(A)= 0.10129801D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 3.6195853D-02 conv= 1.00D-05. + RLE energy= -0.3019159038 + DE(Corr)= -0.29903893 E(CORR)= -162.15771537 Delta=-8.99D-04 + NORM(A)= 0.10143070D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 2.4699017D-02 conv= 1.00D-05. + RLE energy= -0.3000044244 + DE(Corr)= -0.30092598 E(CORR)= -162.15960242 Delta=-1.89D-03 + NORM(A)= 0.10137126D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 2.5036314D-03 conv= 1.00D-05. + RLE energy= -0.3001754343 + DE(Corr)= -0.30009849 E(CORR)= -162.15877493 Delta= 8.27D-04 + NORM(A)= 0.10137899D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 7.6560101D-05 conv= 1.00D-05. + RLE energy= -0.3001758479 + DE(Corr)= -0.30017609 E(CORR)= -162.15885253 Delta=-7.76D-05 + NORM(A)= 0.10137922D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 1.9039414D-05 conv= 1.00D-05. + RLE energy= -0.3001760401 + DE(Corr)= -0.30017610 E(CORR)= -162.15885254 Delta=-1.04D-08 + NORM(A)= 0.10137923D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 5.0396285D-06 conv= 1.00D-05. + RLE energy= -0.3001760384 + DE(Corr)= -0.30017602 E(CORR)= -162.15885246 Delta= 8.49D-08 + NORM(A)= 0.10137923D+01 + CI/CC converged in 9 iterations to DelEn= 8.49D-08 Conv= 1.00D-07 ErrA1= 5.04D-06 Conv= 1.00D-05 + Largest amplitude= 2.13D-02 + Time for triples= 479.72 seconds. + T4(CCSD)= -0.42594339D-02 + T5(CCSD)= 0.90720473D-04 + CCSD(T)= -0.16216302117D+03 + Discarding MO integrals. + Leave Link 913 at Tue Apr 9 12:34:40 2019, MaxMem= 33554432 cpu: 490.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) + Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2G) + (T2G) (T2G) (EG) (EG) (A1G) (T1U) (T1U) (T1U) + (T2G) (T2G) (EG) (T2G) (EG) (?A) (A2U) (?A) (?A) + (?A) (?A) (?A) (T1U) (T1U) (T1U) (T2G) (T2G) (EG) + (T2G) (EG) (?B) (?B) (?B) (?B) (?B) (?B) (EG) + (A1G) (EG) (?A) (A2U) (?A) (?A) (?A) (?A) (?A) + (A1G) (T1U) (T1U) (T1U) (T2G) (EG) (T2G) (T2G) + (EG) (A1G) (A2U) (?A) (?A) (?A) (?A) (?A) (?A) + (T1U) (T1U) (T1U) (T2G) (T2G) (EG) (EG) (T2G) + (T2G) (T2G) (?B) (?B) (?B) (T2G) (?B) (?B) (?B) + (A1G) (?A) (?A) (?A) (?A) (?A) (A2U) (?A) (EG) + (T2G) (T2G) (T2G) (EG) (T1U) (T1U) (T1U) (A1G) + The electronic state is 2-A1G. + Alpha occ. eigenvalues -- -40.47987 -2.80061 -1.51973 -1.51973 -1.51973 + Alpha occ. eigenvalues -- -0.18210 + Alpha virt. eigenvalues -- 0.01675 0.01675 0.01675 0.04288 0.06802 + Alpha virt. eigenvalues -- 0.06802 0.06802 0.12021 0.12021 0.12021 + Alpha virt. eigenvalues -- 0.12021 0.12021 0.22065 0.23096 0.23096 + Alpha virt. eigenvalues -- 0.23096 0.34256 0.34256 0.34256 0.34256 + Alpha virt. eigenvalues -- 0.34256 0.38415 0.38415 0.38415 0.38415 + Alpha virt. eigenvalues -- 0.38415 0.38415 0.38415 0.69283 0.69283 + Alpha virt. eigenvalues -- 0.69283 0.75700 0.75700 0.75700 0.75700 + Alpha virt. eigenvalues -- 0.75700 0.89126 0.89126 0.89126 0.89126 + Alpha virt. eigenvalues -- 0.89126 0.89126 0.89126 0.89126 0.89126 + Alpha virt. eigenvalues -- 1.03068 1.03068 1.03068 1.03068 1.03068 + Alpha virt. eigenvalues -- 1.03068 1.03068 1.26422 2.48915 2.48915 + Alpha virt. eigenvalues -- 2.48915 2.83587 2.83587 2.83587 2.83587 + Alpha virt. eigenvalues -- 2.83587 5.88763 7.86498 7.86498 7.86498 + Alpha virt. eigenvalues -- 7.86498 7.86498 7.86498 7.86498 8.63608 + Alpha virt. eigenvalues -- 8.63608 8.63608 9.42762 9.42762 9.42762 + Alpha virt. eigenvalues -- 9.42762 9.42762 19.80128 19.80128 19.80128 + Alpha virt. eigenvalues -- 19.80128 19.80128 19.80128 19.80128 19.80128 + Alpha virt. eigenvalues -- 19.80128 21.94619 26.37479 26.37479 26.37479 + Alpha virt. eigenvalues -- 26.37479 26.37479 26.37479 26.37479 28.47399 + Alpha 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0.00000 0.00000 + 84 26F-3 0.00000 0.00000 0.00000 0.00000 + 85 27F 0 0.00000 0.00000 0.00000 0.00000 + 86 27F+1 0.00000 0.00000 0.00000 0.00000 + 87 27F-1 0.00000 0.00000 0.00000 0.00000 + 88 27F+2 0.00000 0.00000 0.00000 0.00000 + 89 27F-2 0.00000 0.00000 0.00000 0.00000 + 90 27F+3 0.00000 0.00000 0.00000 0.00000 + 91 27F-3 0.00000 0.00000 0.00000 0.00000 + 92 28G 0 0.00000 0.00000 0.00000 0.00000 + 93 28G+1 0.00000 0.00000 0.00000 0.00000 + 94 28G-1 0.00000 0.00000 0.00000 0.00000 + 95 28G+2 0.00000 0.00000 0.00000 0.00000 + 96 28G-2 0.00000 0.00000 0.00000 0.00000 + 97 28G+3 0.00000 0.00000 0.00000 0.00000 + 98 28G-3 0.00000 0.00000 0.00000 0.00000 + 99 28G+4 0.00000 0.00000 0.00000 0.00000 + 100 28G-4 0.00000 0.00000 0.00000 0.00000 + 101 29G 0 0.00000 0.00000 0.00000 0.00000 + 102 29G+1 0.00000 0.00000 0.00000 0.00000 + 103 29G-1 0.00000 0.00000 0.00000 0.00000 + 104 29G+2 0.00000 0.00000 0.00000 0.00000 + 105 29G-2 0.00000 0.00000 0.00000 0.00000 + 106 29G+3 0.00000 0.00000 0.00000 0.00000 + 107 29G-3 0.00000 0.00000 0.00000 0.00000 + 108 29G+4 0.00000 0.00000 0.00000 0.00000 + 109 29G-4 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 + 1 Na 11.000000 + Atomic-Atomic Spin Densities. + 1 + 1 Na 1.000000 + Mulliken charges and spin densities: + 1 2 + 1 Na 0.000000 1.000000 + Sum of Mulliken charges = 0.00000 1.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 Na 0.000000 1.000000 + Electronic spatial extent (au): = 27.1557 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -12.1751 YY= -12.1751 ZZ= -12.1751 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.0000 YY= 0.0000 ZZ= 0.0000 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -57.2916 YYYY= -57.2916 ZZZZ= -57.2916 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -19.0972 XXZZ= -19.0972 YYZZ= -19.0972 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 0.000000000000D+00 E-N=-3.897337768663D+02 KE= 1.618582338070D+02 + Symmetry AG KE= 1.265030337355D+02 + Symmetry B1G KE= 9.268186622087D-60 + Symmetry B2G KE= 9.168538405738D-60 + Symmetry B3G KE= 9.751465797494D-60 + Symmetry AU KE= 4.030383764243D-60 + Symmetry B1U KE= 1.178506669049D+01 + Symmetry B2U KE= 1.178506669049D+01 + Symmetry B3U KE= 1.178506669049D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1G)--O -40.479868 56.275094 + 2 (A1G)--O -2.800605 6.842758 + 3 (T1U)--O -1.519733 5.892533 + 4 (T1U)--O -1.519733 5.892533 + 5 (T1U)--O -1.519733 5.892533 + 6 (A1G)--O -0.182101 0.267330 + 7 (T1U)--V 0.016750 0.041186 + 8 (T1U)--V 0.016750 0.041186 + 9 (T1U)--V 0.016750 0.041186 + 10 (A1G)--V 0.042883 0.083463 + 11 (T1U)--V 0.068024 0.145828 + 12 (T1U)--V 0.068024 0.145828 + 13 (T1U)--V 0.068024 0.145828 + 14 (T2G)--V 0.120213 0.137333 + 15 (T2G)--V 0.120213 0.137333 + 16 (T2G)--V 0.120213 0.137333 + 17 (EG)--V 0.120213 0.137333 + 18 (EG)--V 0.120213 0.137333 + 19 (A1G)--V 0.220652 0.513634 + 20 (T1U)--V 0.230963 0.424754 + 21 (T1U)--V 0.230963 0.424754 + 22 (T1U)--V 0.230963 0.424754 + 23 (T2G)--V 0.342563 0.394559 + 24 (T2G)--V 0.342563 0.394559 + 25 (EG)--V 0.342563 0.394559 + 26 (T2G)--V 0.342563 0.394559 + 27 (EG)--V 0.342563 0.394559 + 28 V 0.384154 0.411667 + 29 (A2U)--V 0.384154 0.411667 + 30 V 0.384154 0.411667 + 31 V 0.384154 0.411667 + 32 V 0.384154 0.411667 + 33 V 0.384154 0.411667 + 34 V 0.384154 0.411667 + 35 (T1U)--V 0.692830 1.407965 + 36 (T1U)--V 0.692830 1.407965 + 37 (T1U)--V 0.692830 1.407965 + 38 (T2G)--V 0.756998 0.928884 + 39 (T2G)--V 0.756998 0.928884 + 40 (EG)--V 0.756998 0.928884 + 41 (T2G)--V 0.756998 0.928884 + 42 (EG)--V 0.756998 0.928884 + 43 V 0.891257 0.947102 + 44 V 0.891257 0.947102 + 45 V 0.891257 0.947102 + 46 V 0.891257 0.947102 + 47 V 0.891257 0.947102 + 48 V 0.891257 0.947102 + 49 (EG)--V 0.891257 0.947102 + 50 (A1G)--V 0.891257 0.947102 + 51 (EG)--V 0.891257 0.947102 + 52 V 1.030684 1.142241 + 53 (A2U)--V 1.030684 1.142241 + 54 V 1.030684 1.142241 + 55 V 1.030684 1.142241 + 56 V 1.030684 1.142241 + 57 V 1.030684 1.142241 + 58 V 1.030684 1.142241 + 59 (A1G)--V 1.264222 3.374786 + 60 (T1U)--V 2.489152 5.507730 + 61 (T1U)--V 2.489152 5.507730 + 62 (T1U)--V 2.489152 5.507730 + 63 (T2G)--V 2.835871 4.161945 + 64 (EG)--V 2.835871 4.161945 + 65 (T2G)--V 2.835871 4.161945 + 66 (T2G)--V 2.835871 4.161945 + 67 (EG)--V 2.835871 4.161945 + 68 (A1G)--V 5.887627 12.971737 + 69 (A2U)--V 7.864978 9.455781 + 70 V 7.864978 9.455781 + 71 V 7.864978 9.455781 + 72 V 7.864978 9.455781 + 73 V 7.864978 9.455781 + 74 V 7.864978 9.455781 + 75 V 7.864978 9.455781 + 76 (T1U)--V 8.636079 16.548483 + 77 (T1U)--V 8.636079 16.548483 + 78 (T1U)--V 8.636079 16.548483 + 79 (T2G)--V 9.427624 13.364749 + 80 (T2G)--V 9.427624 13.364749 + 81 (EG)--V 9.427624 13.364749 + 82 (EG)--V 9.427624 13.364749 + 83 (T2G)--V 9.427624 13.364749 + 84 (T2G)--V 19.801278 22.534193 + 85 (T2G)--V 19.801278 22.534193 + 86 V 19.801278 22.534193 + 87 V 19.801278 22.534193 + 88 V 19.801278 22.534193 + 89 (T2G)--V 19.801278 22.534193 + 90 V 19.801278 22.534193 + 91 V 19.801278 22.534193 + 92 V 19.801278 22.534193 + 93 (A1G)--V 21.946189 46.628854 + 94 V 26.374790 32.391475 + 95 V 26.374790 32.391475 + 96 V 26.374790 32.391475 + 97 V 26.374790 32.391475 + 98 V 26.374790 32.391475 + 99 (A2U)--V 26.374790 32.391475 + 100 V 26.374790 32.391475 + 101 (EG)--V 28.473994 39.275352 + 102 (T2G)--V 28.473994 39.275352 + 103 (T2G)--V 28.473994 39.275352 + 104 (T2G)--V 28.473994 39.275352 + 105 (EG)--V 28.473994 39.275352 + 106 (T1U)--V 31.742242 58.042223 + 107 (T1U)--V 31.742242 58.042223 + 108 (T1U)--V 31.742242 58.042223 + 109 (A1G)--V 144.462312 290.198247 + Total kinetic energy from orbitals= 1.621255638775D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 Na(23) 0.52729 623.79503 222.58557 208.07562 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 Na(23) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Tue Apr 9 12:34:40 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\Gen\Na1(2)\LOOS\09-Apr-2019\0\\ + #p ROCCSD(T,FreezeInnerNobleGasCore) GEN pop=full gfprint\\G2\\0,2\Na\ + \Version=ES64L-G09RevD.01\State=2-A1G\HF=-161.8586764\MP2=-162.1552843 + \MP3=-162.158465\PUHF=-161.8586764\PMP2-0=-162.1552843\MP4SDQ=-162.158 + 9139\CCSD=-162.1588525\CCSD(T)=-162.1630212\RMSD=2.151e-09\PG=OH [O(Na + 1)]\\@ + + + ACCORDING TO HEN3RY, LIFE IS MUCH LIKE A SEWER........ + YOU GET OUT OF IT JUST WHAT YOU PUT INTO IT........... + TOM LEHRER - (THE 3 IS SILENT) + Job cpu time: 0 days 0 hours 8 minutes 33.6 seconds. + File lengths (MBytes): RWF= 176 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Tue Apr 9 12:34:41 2019. diff --git a/G09/Small_core/Atoms/cvqz/run_g09.sh b/G09/Small_core/Atoms/cvqz/run_g09.sh new file mode 100755 index 0000000..f9f3a6d --- /dev/null +++ b/G09/Small_core/Atoms/cvqz/run_g09.sh @@ -0,0 +1,10 @@ +#! /bin/bash +#SBATCH -p xeonv1_mono -c 1 -n 1 -N 1 + +module load g09/d01 + +for INP in $( ls *.inp ); do + MOL=${INP%.*} + g09 ${MOL}.inp ${MOL}.out +done + diff --git a/G09/Small_core/Atoms/cvqz/slurm-44017.out b/G09/Small_core/Atoms/cvqz/slurm-44017.out new file mode 100644 index 0000000..eabb641 --- /dev/null +++ b/G09/Small_core/Atoms/cvqz/slurm-44017.out @@ -0,0 +1,16 @@ +Error: segmentation violation + rax 0000000000000000, rbx 00000000013dc140, rcx ffffffffffffffff + rdx 0000000000008a65, rsp 00007fff6eb66c48, rbp 00007fff6eb66c70 + rsi 000000000000000b, rdi 0000000000008a65, r8 00007fabec1aa740 + r9 0000000000000000, r10 00007fff6eb666a0, r11 0000000000000206 + r12 00007fff6eb67170, r13 000000000238f520, r14 00000000013c5630 + r15 00007fabdc14a6d8 + --- traceback not available +Error: segmentation violation + rax 0000000000000000, rbx 00000000013dc140, rcx ffffffffffffffff + rdx 0000000000008a69, rsp 00007ffeb1da9f88, rbp 00007ffeb1da9fb0 + rsi 000000000000000b, rdi 0000000000008a69, r8 00007f8213072740 + r9 0000000000000000, r10 00007ffeb1da99e0, r11 0000000000000206 + r12 00007ffeb1daa4b0, r13 000000000238f520, r14 00000000013c5630 + r15 00007f820469cc28 + --- traceback not available diff --git a/G09/Small_core/Atoms/cvqz/slurm-44026.out b/G09/Small_core/Atoms/cvqz/slurm-44026.out new file mode 100644 index 0000000..e69de29 diff --git a/G09/Small_core/Atoms/cvtz/Be.inp b/G09/Small_core/Atoms/cvtz/Be.inp new file mode 100644 index 0000000..33c63df --- /dev/null +++ b/G09/Small_core/Atoms/cvtz/Be.inp @@ -0,0 +1,58 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) GEN pop=full gfprint + +G2 + +0,1 +Be + +Be 0 +S 9 1.00 + 6863.0000000 0.0002360 + 1030.0000000 0.0018260 + 234.7000000 0.0094520 + 66.5600000 0.0379570 + 21.6900000 0.1199650 + 7.7340000 0.2821620 + 2.9160000 0.4274040 + 1.1300000 0.2662780 + 0.1101000 -0.0072750 +S 9 1.00 + 6863.0000000 -0.0000430 + 1030.0000000 -0.0003330 + 234.7000000 -0.0017360 + 66.5600000 -0.0070120 + 21.6900000 -0.0231260 + 7.7340000 -0.0581380 + 2.9160000 -0.1145560 + 1.1300000 -0.1359080 + 0.1101000 0.5774410 +S 1 1.00 + 0.2577000 1.0000000 +S 1 1.00 + 0.0440900 1.0000000 +S 1 1.00 + 4.6040000 1.0000000 +S 1 1.00 + 1.6170000 1.0000000 +P 3 1.00 + 7.4360000 0.0107360 + 1.5770000 0.0628540 + 0.4352000 0.2481800 +P 1 1.00 + 0.1438000 1.0000000 +P 1 1.00 + 0.0499400 1.0000000 +P 1 1.00 + 14.4970000 1.0000000 +P 1 1.00 + 3.7870000 1.0000000 +D 1 1.00 + 0.3480000 1.0000000 +D 1 1.00 + 0.1803000 1.0000000 +D 1 1.00 + 9.1830000 1.0000000 +F 1 1.00 + 0.3250000 1.0000000 +**** + diff --git a/G09/Small_core/Atoms/cvtz/Be.out b/G09/Small_core/Atoms/cvtz/Be.out new file mode 100644 index 0000000..a605813 --- /dev/null +++ b/G09/Small_core/Atoms/cvtz/Be.out @@ -0,0 +1,1850 @@ + Entering Gaussian System, Link 0=g09 + Input=Be.inp + Output=Be.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/44025/Gau-35624.inp" -scrdir="/mnt/beegfs/tmpdir/44025/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 35625. + + 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 + 9-Apr-2019 + ****************************************** + --------------------------------------------------------- + #p ROCCSD(T,FreezeInnerNobleGasCore) GEN pop=full gfprint + --------------------------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=7,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Tue Apr 9 11:13:00 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + Be + + NAtoms= 1 NQM= 1 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 + IAtWgt= 9 + AtmWgt= 9.0121825 + NucSpn= 3 + AtZEff= 0.0000000 + NQMom= 5.2880000 + NMagM= -1.1779000 + AtZNuc= 4.0000000 + Leave Link 101 at Tue Apr 9 11:13:01 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 4 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Stoichiometry Be + Framework group OH[O(Be)] + Deg. of freedom 0 + Full point group OH NOp 48 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 4 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Leave Link 202 at Tue Apr 9 11:13:01 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + General basis read from cards: (5D, 7F) + Centers: 1 + S 9 1.00 + Exponent= 6.8630000000D+03 Coefficients= 2.3600000000D-04 + Exponent= 1.0300000000D+03 Coefficients= 1.8260000000D-03 + Exponent= 2.3470000000D+02 Coefficients= 9.4520000000D-03 + Exponent= 6.6560000000D+01 Coefficients= 3.7957000000D-02 + Exponent= 2.1690000000D+01 Coefficients= 1.1996500000D-01 + Exponent= 7.7340000000D+00 Coefficients= 2.8216200000D-01 + Exponent= 2.9160000000D+00 Coefficients= 4.2740400000D-01 + Exponent= 1.1300000000D+00 Coefficients= 2.6627800000D-01 + Exponent= 1.1010000000D-01 Coefficients= -7.2750000000D-03 + S 9 1.00 + Exponent= 6.8630000000D+03 Coefficients= -4.3000000000D-05 + Exponent= 1.0300000000D+03 Coefficients= -3.3300000000D-04 + Exponent= 2.3470000000D+02 Coefficients= -1.7360000000D-03 + Exponent= 6.6560000000D+01 Coefficients= -7.0120000000D-03 + Exponent= 2.1690000000D+01 Coefficients= -2.3126000000D-02 + Exponent= 7.7340000000D+00 Coefficients= -5.8138000000D-02 + Exponent= 2.9160000000D+00 Coefficients= -1.1455600000D-01 + Exponent= 1.1300000000D+00 Coefficients= -1.3590800000D-01 + Exponent= 1.1010000000D-01 Coefficients= 5.7744100000D-01 + S 1 1.00 + Exponent= 2.5770000000D-01 Coefficients= 1.0000000000D+00 + S 1 1.00 + Exponent= 4.4090000000D-02 Coefficients= 1.0000000000D+00 + S 1 1.00 + Exponent= 4.6040000000D+00 Coefficients= 1.0000000000D+00 + S 1 1.00 + Exponent= 1.6170000000D+00 Coefficients= 1.0000000000D+00 + P 3 1.00 + Exponent= 7.4360000000D+00 Coefficients= 1.0736000000D-02 + Exponent= 1.5770000000D+00 Coefficients= 6.2854000000D-02 + Exponent= 4.3520000000D-01 Coefficients= 2.4818000000D-01 + P 1 1.00 + Exponent= 1.4380000000D-01 Coefficients= 1.0000000000D+00 + P 1 1.00 + Exponent= 4.9940000000D-02 Coefficients= 1.0000000000D+00 + P 1 1.00 + Exponent= 1.4497000000D+01 Coefficients= 1.0000000000D+00 + P 1 1.00 + Exponent= 3.7870000000D+00 Coefficients= 1.0000000000D+00 + D 1 1.00 + Exponent= 3.4800000000D-01 Coefficients= 1.0000000000D+00 + D 1 1.00 + Exponent= 1.8030000000D-01 Coefficients= 1.0000000000D+00 + D 1 1.00 + Exponent= 9.1830000000D+00 Coefficients= 1.0000000000D+00 + F 1 1.00 + Exponent= 3.2500000000D-01 Coefficients= 1.0000000000D+00 + **** + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 3 primitive shells out of 33 were deleted. + AO basis set (Overlap normalization): + Atom Be1 Shell 1 S 8 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 + 0.6863000000D+04 0.2378487177D-03 + 0.1030000000D+04 0.1840300287D-02 + 0.2347000000D+03 0.9525866910D-02 + 0.6656000000D+02 0.3825311494D-01 + 0.2169000000D+02 0.1208886148D+00 + 0.7734000000D+01 0.2842867166D+00 + 0.2916000000D+01 0.4302852592D+00 + 0.1130000000D+01 0.2672517088D+00 + Atom Be1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 + 0.2347000000D+03 -0.2265484465D-04 + 0.6656000000D+02 -0.1659512842D-03 + 0.2169000000D+02 -0.2303610689D-02 + 0.7734000000D+01 -0.1232783480D-01 + 0.2916000000D+01 -0.6755400228D-01 + 0.1130000000D+01 -0.1611681351D+00 + 0.1101000000D+00 0.1063004003D+01 + Atom Be1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 + 0.2577000000D+00 0.1000000000D+01 + Atom Be1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 + 0.4409000000D-01 0.1000000000D+01 + Atom Be1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000 + 0.4604000000D+01 0.1000000000D+01 + Atom Be1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 0.000000000000 + 0.1617000000D+01 0.1000000000D+01 + Atom Be1 Shell 7 P 3 bf 7 - 9 0.000000000000 0.000000000000 0.000000000000 + 0.7436000000D+01 0.3654877802D-01 + 0.1577000000D+01 0.2139751205D+00 + 0.4352000000D+00 0.8448841030D+00 + Atom Be1 Shell 8 P 1 bf 10 - 12 0.000000000000 0.000000000000 0.000000000000 + 0.1438000000D+00 0.1000000000D+01 + Atom Be1 Shell 9 P 1 bf 13 - 15 0.000000000000 0.000000000000 0.000000000000 + 0.4994000000D-01 0.1000000000D+01 + Atom Be1 Shell 10 P 1 bf 16 - 18 0.000000000000 0.000000000000 0.000000000000 + 0.1449700000D+02 0.1000000000D+01 + Atom Be1 Shell 11 P 1 bf 19 - 21 0.000000000000 0.000000000000 0.000000000000 + 0.3787000000D+01 0.1000000000D+01 + Atom Be1 Shell 12 D 1 bf 22 - 26 0.000000000000 0.000000000000 0.000000000000 + 0.3480000000D+00 0.1000000000D+01 + Atom Be1 Shell 13 D 1 bf 27 - 31 0.000000000000 0.000000000000 0.000000000000 + 0.1803000000D+00 0.1000000000D+01 + Atom Be1 Shell 14 D 1 bf 32 - 36 0.000000000000 0.000000000000 0.000000000000 + 0.9183000000D+01 0.1000000000D+01 + Atom Be1 Shell 15 F 1 bf 37 - 43 0.000000000000 0.000000000000 0.000000000000 + 0.3250000000D+00 0.1000000000D+01 + There are 15 symmetry adapted cartesian basis functions of AG symmetry. + There are 3 symmetry adapted cartesian basis functions of B1G symmetry. + There are 3 symmetry adapted cartesian basis functions of B2G symmetry. + There are 3 symmetry adapted cartesian basis functions of B3G symmetry. + There are 1 symmetry adapted cartesian basis functions of AU symmetry. + There are 8 symmetry adapted cartesian basis functions of B1U symmetry. + There are 8 symmetry adapted cartesian basis functions of B2U symmetry. + There are 8 symmetry adapted cartesian basis functions of B3U symmetry. + There are 12 symmetry adapted basis functions of AG symmetry. + There are 3 symmetry adapted basis functions of B1G symmetry. + There are 3 symmetry adapted basis functions of B2G symmetry. + There are 3 symmetry adapted basis functions of B3G symmetry. + There are 1 symmetry adapted basis functions of AU symmetry. + There are 7 symmetry adapted basis functions of B1U symmetry. + There are 7 symmetry adapted basis functions of B2U symmetry. + There are 7 symmetry adapted basis functions of B3U symmetry. + 43 basis functions, 68 primitive gaussians, 49 cartesian basis functions + 2 alpha electrons 2 beta electrons + nuclear repulsion energy 0.0000000000 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Tue Apr 9 11:13:01 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 43 RedAO= T EigKep= 3.91D-02 NBF= 12 3 3 3 1 7 7 7 + NBsUse= 43 1.00D-06 EigRej= -1.00D+00 NBFU= 12 3 3 3 1 7 7 7 + Leave Link 302 at Tue Apr 9 11:13:01 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Apr 9 11:13:01 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 4.41D-02 ExpMax= 6.86D+03 ExpMxC= 6.66D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -14.5158443581104 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1G) (A1G) + Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG) + (T2G) (T2G) (EG) (T2G) (A1G) (T1U) (T1U) (T1U) + (?A) (?A) (A2U) (?A) (?A) (?A) (?A) (T2G) (T2G) + (T2G) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (EG) (T2G) + (T2G) (T2G) (EG) (A1G) (T1U) (T1U) (T1U) + The electronic state of the initial guess is 1-A1G. + Leave Link 401 at Tue Apr 9 11:13:02 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=2437568. + IVT= 27134 IEndB= 27134 NGot= 33554432 MDV= 33401120 + LenX= 33401120 LenY= 33398278 + 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= 946 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -14.5669603222310 + DIIS: error= 4.65D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -14.5669603222310 IErMin= 1 ErrMin= 4.65D-02 + ErrMax= 4.65D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-02 BMatP= 1.95D-02 + IDIUse=3 WtCom= 5.35D-01 WtEn= 4.65D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.375 Goal= None Shift= 0.000 + GapD= 0.375 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=1.71D-03 MaxDP=3.73D-02 OVMax= 1.90D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -14.5697765076554 Delta-E= -0.002816185424 Rises=F Damp=T + DIIS: error= 2.50D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -14.5697765076554 IErMin= 2 ErrMin= 2.50D-02 + ErrMax= 2.50D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.58D-03 BMatP= 1.95D-02 + IDIUse=3 WtCom= 7.50D-01 WtEn= 2.50D-01 + Coeff-Com: -0.114D+01 0.214D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.856D+00 0.186D+01 + Gap= 0.359 Goal= None Shift= 0.000 + RMSDP=1.17D-03 MaxDP=3.17D-02 DE=-2.82D-03 OVMax= 4.42D-03 + + Cycle 3 Pass 1 IDiag 1: + E= -14.5728688684364 Delta-E= -0.003092360781 Rises=F Damp=F + DIIS: error= 5.71D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -14.5728688684364 IErMin= 3 ErrMin= 5.71D-04 + ErrMax= 5.71D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.53D-06 BMatP= 5.58D-03 + IDIUse=3 WtCom= 9.94D-01 WtEn= 5.71D-03 + Coeff-Com: 0.242D+00-0.476D+00 0.123D+01 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.241D+00-0.474D+00 0.123D+01 + Gap= 0.359 Goal= None Shift= 0.000 + RMSDP=1.70D-04 MaxDP=5.89D-03 DE=-3.09D-03 OVMax= 1.95D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -14.5728733616798 Delta-E= -0.000004493243 Rises=F Damp=F + DIIS: error= 4.33D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -14.5728733616798 IErMin= 4 ErrMin= 4.33D-05 + ErrMax= 4.33D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.17D-08 BMatP= 3.53D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.726D-01 0.144D+00-0.418D+00 0.135D+01 + Coeff: -0.726D-01 0.144D+00-0.418D+00 0.135D+01 + Gap= 0.359 Goal= None Shift= 0.000 + RMSDP=3.50D-05 MaxDP=1.19D-03 DE=-4.49D-06 OVMax= 4.12D-04 + + Cycle 5 Pass 1 IDiag 1: + E= -14.5728734829323 Delta-E= -0.000000121253 Rises=F Damp=F + DIIS: error= 1.94D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -14.5728734829323 IErMin= 5 ErrMin= 1.94D-06 + ErrMax= 1.94D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.38D-11 BMatP= 2.17D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.658D-02-0.130D-01 0.375D-01-0.146D+00 0.111D+01 + Coeff: 0.658D-02-0.130D-01 0.375D-01-0.146D+00 0.111D+01 + Gap= 0.359 Goal= None Shift= 0.000 + RMSDP=1.02D-06 MaxDP=3.19D-05 DE=-1.21D-07 OVMax= 1.60D-05 + + Cycle 6 Pass 1 IDiag 1: + E= -14.5728734831151 Delta-E= -0.000000000183 Rises=F Damp=F + DIIS: error= 1.54D-07 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -14.5728734831151 IErMin= 6 ErrMin= 1.54D-07 + ErrMax= 1.54D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-13 BMatP= 3.38D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.500D-03 0.991D-03-0.285D-02 0.130D-01-0.172D+00 0.116D+01 + Coeff: -0.500D-03 0.991D-03-0.285D-02 0.130D-01-0.172D+00 0.116D+01 + Gap= 0.359 Goal= None Shift= 0.000 + RMSDP=3.35D-08 MaxDP=6.03D-07 DE=-1.83D-10 OVMax= 8.40D-07 + + Cycle 7 Pass 1 IDiag 1: + E= -14.5728734831158 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 4.09D-09 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -14.5728734831158 IErMin= 7 ErrMin= 4.09D-09 + ErrMax= 4.09D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-16 BMatP= 2.31D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.529D-05-0.105D-04 0.238D-04-0.222D-03 0.633D-02-0.647D-01 + Coeff-Com: 0.106D+01 + Coeff: 0.529D-05-0.105D-04 0.238D-04-0.222D-03 0.633D-02-0.647D-01 + Coeff: 0.106D+01 + Gap= 0.359 Goal= None Shift= 0.000 + RMSDP=6.70D-10 MaxDP=1.21D-08 DE=-7.03D-13 OVMax= 1.51D-08 + + SCF Done: E(ROHF) = -14.5728734831 A.U. after 7 cycles + NFock= 7 Conv=0.67D-09 -V/T= 2.0000 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 1.457272207291D+01 PE=-3.363481245058D+01 EE= 4.489216894556D+00 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Tue Apr 9 11:13:02 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 48 NOp2=8 NOpUse= 48 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + Range of M.O.s used for correlation: 1 43 + NBasis= 43 NAE= 2 NBE= 2 NFC= 0 NFV= 0 + NROrb= 43 NOA= 2 NOB= 2 NVA= 41 NVB= 41 + Singles contribution to E2= -0.1262031401D-19 + Leave Link 801 at Tue Apr 9 11:13:03 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 2 LenV= 33296396 + LASXX= 10264 LTotXX= 10264 LenRXX= 10264 + LTotAB= 11549 MaxLAS= 105350 LenRXY= 105350 + NonZer= 114380 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 836510 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 2. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 2 LenV= 33296396 + LASXX= 10264 LTotXX= 10264 LenRXX= 10264 + LTotAB= 10320 MaxLAS= 105350 LenRXY= 105350 + NonZer= 114380 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 836510 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 2. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.5805537826D-04 E2= -0.6004104450D-03 + alpha-beta T2 = 0.3024718138D-01 E2= -0.6814986571D-01 + beta-beta T2 = 0.5805537826D-04 E2= -0.6004104450D-03 + ANorm= 0.1015068122D+01 + E2 = -0.6935068660D-01 EUMP2 = -0.14642224169719D+02 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.14572873483D+02 E(PMP2)= -0.14642224170D+02 + Leave Link 804 at Tue Apr 9 11:13:03 2019, MaxMem= 33554432 cpu: 0.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=2396236. + 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= 946 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + MP4(R+Q)= 0.12612353D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 6.9525230D-03 conv= 1.00D-05. + RLE energy= -0.0683459343 + E3= -0.11592829D-01 EROMP3= -0.14653816999D+02 + E4(SDQ)= -0.42148635D-02 ROMP4(SDQ)= -0.14658031863D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.68331163E-01 E(Corr)= -14.641204647 + NORM(A)= 0.10140457D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 8.0477338D-02 conv= 1.00D-05. + RLE energy= -0.0694396081 + DE(Corr)= -0.79612088E-01 E(CORR)= -14.652485572 Delta=-1.13D-02 + NORM(A)= 0.10150527D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 7.6745761D-02 conv= 1.00D-05. + RLE energy= -0.0780760623 + DE(Corr)= -0.80043910E-01 E(CORR)= -14.652917393 Delta=-4.32D-04 + NORM(A)= 0.10269417D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 4.3924748D-02 conv= 1.00D-05. + RLE energy= -0.1026360165 + DE(Corr)= -0.84022811E-01 E(CORR)= -14.656896294 Delta=-3.98D-03 + NORM(A)= 0.10866201D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 5.7588917D-02 conv= 1.00D-05. + RLE energy= -0.0931583801 + DE(Corr)= -0.94860691E-01 E(CORR)= -14.667734174 Delta=-1.08D-02 + NORM(A)= 0.10590194D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 1.6723885D-02 conv= 1.00D-05. + RLE energy= -0.0887500788 + DE(Corr)= -0.90784134E-01 E(CORR)= -14.663657617 Delta= 4.08D-03 + NORM(A)= 0.10484378D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 1.3157648D-03 conv= 1.00D-05. + RLE energy= -0.0892575264 + DE(Corr)= -0.88887283E-01 E(CORR)= -14.661760767 Delta= 1.90D-03 + NORM(A)= 0.10498863D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 1.0857765D-03 conv= 1.00D-05. + RLE energy= -0.0890352259 + DE(Corr)= -0.89142947E-01 E(CORR)= -14.662016430 Delta=-2.56D-04 + NORM(A)= 0.10492508D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 4.2510910D-05 conv= 1.00D-05. + RLE energy= -0.0890264838 + DE(Corr)= -0.89030829E-01 E(CORR)= -14.661904313 Delta= 1.12D-04 + NORM(A)= 0.10492258D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 2.7101125D-06 conv= 1.00D-05. + RLE energy= -0.0890262917 + DE(Corr)= -0.89026378E-01 E(CORR)= -14.661899861 Delta= 4.45D-06 + NORM(A)= 0.10492254D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 6.4121686D-07 conv= 1.00D-05. + RLE energy= -0.0890263064 + DE(Corr)= -0.89026301E-01 E(CORR)= -14.661899784 Delta= 7.69D-08 + NORM(A)= 0.10492255D+01 + CI/CC converged in 11 iterations to DelEn= 7.69D-08 Conv= 1.00D-07 ErrA1= 6.41D-07 Conv= 1.00D-05 + Dominant configurations: + *********************** + Spin Case I J A B Value + ABAB 2 2 3 3 -0.125908D+00 + ABAB 2 2 4 4 -0.125908D+00 + ABAB 2 2 5 5 -0.125908D+00 + Largest amplitude= 1.26D-01 + Time for triples= 2.17 seconds. + T4(CCSD)= -0.45300792D-03 + T5(CCSD)= 0.12534463D-04 + CCSD(T)= -0.14662340258D+02 + Discarding MO integrals. + Leave Link 913 at Tue Apr 9 11:13:27 2019, MaxMem= 33554432 cpu: 4.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1G) (A1G) + Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG) + (T2G) (T2G) (T2G) (EG) (A1G) (T1U) (T1U) (T1U) + (?A) (?A) (?A) (?A) (?A) (?A) (A2U) (T2G) (EG) + (T2G) (T2G) (EG) (A1G) (T1U) (T1U) (T1U) (T2G) + (EG) (T2G) 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0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 13D-2 0.00000 + 32 14D 0 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 14D-2 0.00000 + 37 15F 0 0.00000 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 + 41 15F-2 0.00000 + 42 15F+3 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 Be 1S 1.98751 0.99375 0.99375 0.00000 + 2 2S 1.07293 0.53646 0.53646 0.00000 + 3 3S 0.36680 0.18340 0.18340 0.00000 + 4 4S 0.57273 0.28637 0.28637 0.00000 + 5 5S 0.00005 0.00002 0.00002 0.00000 + 6 6S -0.00001 -0.00001 -0.00001 0.00000 + 7 7PX 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 0.00000 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 + 1 Be 4.000000 + Atomic-Atomic Spin Densities. + 1 + 1 Be 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 Be 0.000000 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 Be 0.000000 0.000000 + Electronic spatial extent (au): = 17.3114 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -7.7615 YY= -7.7615 ZZ= -7.7615 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.0000 YY= 0.0000 ZZ= 0.0000 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -20.3088 YYYY= -20.3088 ZZZZ= -20.3088 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -6.7696 XXZZ= -6.7696 YYZZ= -6.7696 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 0.000000000000D+00 E-N=-3.363481247802D+01 KE= 1.457272207291D+01 + Symmetry AG KE= 1.457272207291D+01 + Symmetry B1G KE= 7.016734143487D-61 + Symmetry B2G KE= 7.642398734340D-61 + Symmetry B3G KE= 5.424374787915D-61 + Symmetry AU KE= 0.000000000000D+00 + Symmetry B1U KE= 0.000000000000D+00 + Symmetry B2U KE= 0.000000000000D+00 + Symmetry B3U KE= 0.000000000000D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1G)--O -4.732573 6.785207 + 2 (A1G)--O -0.309255 0.501154 + 3 (T1U)--V 0.049929 0.195968 + 4 (T1U)--V 0.049929 0.195968 + 5 (T1U)--V 0.049929 0.195968 + 6 (A1G)--V 0.145497 0.310576 + 7 (T1U)--V 0.251683 0.513693 + 8 (T1U)--V 0.251683 0.513693 + 9 (T1U)--V 0.251683 0.513693 + 10 (EG)--V 0.472507 0.555515 + 11 (T2G)--V 0.472507 0.555515 + 12 (T2G)--V 0.472507 0.555515 + 13 (T2G)--V 0.472507 0.555515 + 14 (EG)--V 0.472507 0.555515 + 15 (A1G)--V 0.808839 1.784262 + 16 (T1U)--V 0.970674 1.769475 + 17 (T1U)--V 0.970674 1.769475 + 18 (T1U)--V 0.970674 1.769475 + 19 V 1.301760 1.462500 + 20 V 1.301760 1.462500 + 21 V 1.301760 1.462500 + 22 V 1.301760 1.462500 + 23 V 1.301760 1.462500 + 24 V 1.301760 1.462500 + 25 (A2U)--V 1.301760 1.462500 + 26 (T2G)--V 1.381621 1.707979 + 27 (EG)--V 1.381621 1.707979 + 28 (T2G)--V 1.381621 1.707979 + 29 (T2G)--V 1.381621 1.707979 + 30 (EG)--V 1.381621 1.707979 + 31 (A1G)--V 5.571259 10.915803 + 32 (T1U)--V 6.738205 10.362917 + 33 (T1U)--V 6.738205 10.362917 + 34 (T1U)--V 6.738205 10.362917 + 35 (T2G)--V 26.911541 32.193135 + 36 (EG)--V 26.911541 32.193135 + 37 (T2G)--V 26.911541 32.193135 + 38 (T2G)--V 26.911541 32.193135 + 39 (EG)--V 26.911541 32.193135 + 40 (A1G)--V 32.125738 54.615891 + 41 (T1U)--V 35.864587 45.922680 + 42 (T1U)--V 35.864587 45.922680 + 43 (T1U)--V 35.864587 45.922680 + Total kinetic energy from orbitals= 1.457272207291D+01 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 Be(9) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 Be(9) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Tue Apr 9 11:13:28 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\Gen\Be1\LOOS\09-Apr-2019\0\\#p + ROCCSD(T,FreezeInnerNobleGasCore) GEN pop=full gfprint\\G2\\0,1\Be\\Ve + rsion=ES64L-G09RevD.01\State=1-A1G\HF=-14.5728735\MP2=-14.6422242\MP3= + -14.653817\PUHF=-14.5728735\PMP2-0=-14.6422242\MP4SDQ=-14.6580319\CCSD + =-14.6618998\CCSD(T)=-14.6623403\RMSD=6.698e-10\PG=OH [O(Be1)]\\@ + + + IT IS BETTER TO THINK YOU ARE HALF DRY THAN TO KNOW YOU + ARE ALL WET. -- SNOOPY + Job cpu time: 0 days 0 hours 0 minutes 6.1 seconds. + File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Tue Apr 9 11:13:28 2019. diff --git a/G09/Small_core/Atoms/cvtz/Li.inp b/G09/Small_core/Atoms/cvtz/Li.inp new file mode 100644 index 0000000..9b6f689 --- /dev/null +++ b/G09/Small_core/Atoms/cvtz/Li.inp @@ -0,0 +1,58 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) GEN pop=full gfprint + +G2 + +0,2 +Li + +Li 0 +S 9 1.00 + 5988.0000000 0.0001330 + 898.9000000 0.0010250 + 205.9000000 0.0052720 + 59.2400000 0.0209290 + 19.8700000 0.0663400 + 7.4060000 0.1657750 + 2.9300000 0.3150380 + 1.1890000 0.3935230 + 0.4798000 0.1908700 +S 9 1.00 + 5988.0000000 -0.0000210 + 898.9000000 -0.0001610 + 205.9000000 -0.0008200 + 59.2400000 -0.0033260 + 19.8700000 -0.0105190 + 7.4060000 -0.0280970 + 2.9300000 -0.0559360 + 1.1890000 -0.0992370 + 0.4798000 -0.1121890 +S 1 1.00 + 0.0750900 1.0000000 +S 1 1.00 + 0.0283200 1.0000000 +S 1 1.00 + 1.9740000 1.0000000 +S 1 1.00 + 0.6830000 1.0000000 +P 3 1.00 + 3.2660000 0.0086300 + 0.6511000 0.0475380 + 0.1696000 0.2097720 +P 1 1.00 + 0.0557800 1.0000000 +P 1 1.00 + 0.0205000 1.0000000 +P 1 1.00 + 7.3200000 1.0000000 +P 1 1.00 + 1.8750000 1.0000000 +D 1 1.00 + 0.1874000 1.0000000 +D 1 1.00 + 0.0801000 1.0000000 +D 1 1.00 + 4.9120000 1.0000000 +F 1 1.00 + 0.1829000 1.0000000 +**** + diff --git a/G09/Small_core/Atoms/cvtz/Li.out b/G09/Small_core/Atoms/cvtz/Li.out new file mode 100644 index 0000000..05ea267 --- /dev/null +++ b/G09/Small_core/Atoms/cvtz/Li.out @@ -0,0 +1,1843 @@ + Entering Gaussian System, Link 0=g09 + Input=Li.inp + Output=Li.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/44025/Gau-35636.inp" -scrdir="/mnt/beegfs/tmpdir/44025/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 35637. + + 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 + 9-Apr-2019 + ****************************************** + --------------------------------------------------------- + #p ROCCSD(T,FreezeInnerNobleGasCore) GEN pop=full gfprint + --------------------------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=7,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Tue Apr 9 11:13:28 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 2 + Li + + NAtoms= 1 NQM= 1 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 + IAtWgt= 7 + AtmWgt= 7.0160045 + NucSpn= 3 + AtZEff= 0.0000000 + NQMom= -4.0100000 + NMagM= 3.2564240 + AtZNuc= 3.0000000 + Leave Link 101 at Tue Apr 9 11:13:28 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 3 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Stoichiometry Li(2) + Framework group OH[O(Li)] + Deg. of freedom 0 + Full point group OH NOp 48 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 3 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Leave Link 202 at Tue Apr 9 11:13:28 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + General basis read from cards: (5D, 7F) + Centers: 1 + S 9 1.00 + Exponent= 5.9880000000D+03 Coefficients= 1.3300000000D-04 + Exponent= 8.9890000000D+02 Coefficients= 1.0250000000D-03 + Exponent= 2.0590000000D+02 Coefficients= 5.2720000000D-03 + Exponent= 5.9240000000D+01 Coefficients= 2.0929000000D-02 + Exponent= 1.9870000000D+01 Coefficients= 6.6340000000D-02 + Exponent= 7.4060000000D+00 Coefficients= 1.6577500000D-01 + Exponent= 2.9300000000D+00 Coefficients= 3.1503800000D-01 + Exponent= 1.1890000000D+00 Coefficients= 3.9352300000D-01 + Exponent= 4.7980000000D-01 Coefficients= 1.9087000000D-01 + S 9 1.00 + Exponent= 5.9880000000D+03 Coefficients= -2.1000000000D-05 + Exponent= 8.9890000000D+02 Coefficients= -1.6100000000D-04 + Exponent= 2.0590000000D+02 Coefficients= -8.2000000000D-04 + Exponent= 5.9240000000D+01 Coefficients= -3.3260000000D-03 + Exponent= 1.9870000000D+01 Coefficients= -1.0519000000D-02 + Exponent= 7.4060000000D+00 Coefficients= -2.8097000000D-02 + Exponent= 2.9300000000D+00 Coefficients= -5.5936000000D-02 + Exponent= 1.1890000000D+00 Coefficients= -9.9237000000D-02 + Exponent= 4.7980000000D-01 Coefficients= -1.1218900000D-01 + S 1 1.00 + Exponent= 7.5090000000D-02 Coefficients= 1.0000000000D+00 + S 1 1.00 + Exponent= 2.8320000000D-02 Coefficients= 1.0000000000D+00 + S 1 1.00 + Exponent= 1.9740000000D+00 Coefficients= 1.0000000000D+00 + S 1 1.00 + Exponent= 6.8300000000D-01 Coefficients= 1.0000000000D+00 + P 3 1.00 + Exponent= 3.2660000000D+00 Coefficients= 8.6300000000D-03 + Exponent= 6.5110000000D-01 Coefficients= 4.7538000000D-02 + Exponent= 1.6960000000D-01 Coefficients= 2.0977200000D-01 + P 1 1.00 + Exponent= 5.5780000000D-02 Coefficients= 1.0000000000D+00 + P 1 1.00 + Exponent= 2.0500000000D-02 Coefficients= 1.0000000000D+00 + P 1 1.00 + Exponent= 7.3200000000D+00 Coefficients= 1.0000000000D+00 + P 1 1.00 + Exponent= 1.8750000000D+00 Coefficients= 1.0000000000D+00 + D 1 1.00 + Exponent= 1.8740000000D-01 Coefficients= 1.0000000000D+00 + D 1 1.00 + Exponent= 8.0100000000D-02 Coefficients= 1.0000000000D+00 + D 1 1.00 + Exponent= 4.9120000000D+00 Coefficients= 1.0000000000D+00 + F 1 1.00 + Exponent= 1.8290000000D-01 Coefficients= 1.0000000000D+00 + **** + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 3 primitive shells out of 33 were deleted. + AO basis set (Overlap normalization): + Atom Li1 Shell 1 S 8 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 + 0.5988000000D+04 0.1746665620D-03 + 0.8989000000D+03 0.1348687098D-02 + 0.2059000000D+03 0.6961571010D-02 + 0.5924000000D+02 0.2742024687D-01 + 0.1987000000D+02 0.8698793269D-01 + 0.7406000000D+01 0.2118377189D+00 + 0.2930000000D+01 0.3948138846D+00 + 0.1189000000D+01 0.4034615581D+00 + Atom Li1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 + 0.2059000000D+03 0.6657355503D-04 + 0.5924000000D+02 -0.3177819442D-03 + 0.1987000000D+02 -0.8127802512D-03 + 0.7406000000D+01 -0.1693763873D-01 + 0.2930000000D+01 -0.5309571794D-01 + 0.1189000000D+01 -0.3079847608D+00 + 0.4798000000D+00 -0.6765232842D+00 + Atom Li1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 + 0.7509000000D-01 0.1000000000D+01 + Atom Li1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 + 0.2832000000D-01 0.1000000000D+01 + Atom Li1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000 + 0.1974000000D+01 0.1000000000D+01 + Atom Li1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 0.000000000000 + 0.6830000000D+00 0.1000000000D+01 + Atom Li1 Shell 7 P 3 bf 7 - 9 0.000000000000 0.000000000000 0.000000000000 + 0.3266000000D+01 0.3554468856D-01 + 0.6511000000D+00 0.1957964548D+00 + 0.1696000000D+00 0.8639954123D+00 + Atom Li1 Shell 8 P 1 bf 10 - 12 0.000000000000 0.000000000000 0.000000000000 + 0.5578000000D-01 0.1000000000D+01 + Atom Li1 Shell 9 P 1 bf 13 - 15 0.000000000000 0.000000000000 0.000000000000 + 0.2050000000D-01 0.1000000000D+01 + Atom Li1 Shell 10 P 1 bf 16 - 18 0.000000000000 0.000000000000 0.000000000000 + 0.7320000000D+01 0.1000000000D+01 + Atom Li1 Shell 11 P 1 bf 19 - 21 0.000000000000 0.000000000000 0.000000000000 + 0.1875000000D+01 0.1000000000D+01 + Atom Li1 Shell 12 D 1 bf 22 - 26 0.000000000000 0.000000000000 0.000000000000 + 0.1874000000D+00 0.1000000000D+01 + Atom Li1 Shell 13 D 1 bf 27 - 31 0.000000000000 0.000000000000 0.000000000000 + 0.8010000000D-01 0.1000000000D+01 + Atom Li1 Shell 14 D 1 bf 32 - 36 0.000000000000 0.000000000000 0.000000000000 + 0.4912000000D+01 0.1000000000D+01 + Atom Li1 Shell 15 F 1 bf 37 - 43 0.000000000000 0.000000000000 0.000000000000 + 0.1829000000D+00 0.1000000000D+01 + There are 15 symmetry adapted cartesian basis functions of AG symmetry. + There are 3 symmetry adapted cartesian basis functions of B1G symmetry. + There are 3 symmetry adapted cartesian basis functions of B2G symmetry. + There are 3 symmetry adapted cartesian basis functions of B3G symmetry. + There are 1 symmetry adapted cartesian basis functions of AU symmetry. + There are 8 symmetry adapted cartesian basis functions of B1U symmetry. + There are 8 symmetry adapted cartesian basis functions of B2U symmetry. + There are 8 symmetry adapted cartesian basis functions of B3U symmetry. + There are 12 symmetry adapted basis functions of AG symmetry. + There are 3 symmetry adapted basis functions of B1G symmetry. + There are 3 symmetry adapted basis functions of B2G symmetry. + There are 3 symmetry adapted basis functions of B3G symmetry. + There are 1 symmetry adapted basis functions of AU symmetry. + There are 7 symmetry adapted basis functions of B1U symmetry. + There are 7 symmetry adapted basis functions of B2U symmetry. + There are 7 symmetry adapted basis functions of B3U symmetry. + 43 basis functions, 68 primitive gaussians, 49 cartesian basis functions + 2 alpha electrons 1 beta electrons + nuclear repulsion energy 0.0000000000 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Tue Apr 9 11:13:28 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 43 RedAO= T EigKep= 3.99D-03 NBF= 12 3 3 3 1 7 7 7 + NBsUse= 43 1.00D-06 EigRej= -1.00D+00 NBFU= 12 3 3 3 1 7 7 7 + Leave Link 302 at Tue Apr 9 11:13:28 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Apr 9 11:13:28 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 2.05D-02 ExpMax= 5.99D+03 ExpMxC= 5.92D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -7.38862826047932 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1G) (A1G) + Virtual (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (A1G) (T2G) + (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (T2G) + (T2G) (T2G) (EG) (EG) (T2U) (T2U) (T2U) (A2U) + (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (A1G) + (T2G) (T2G) (T2G) (EG) (EG) (A1G) (T1U) (T1U) + (T1U) + The electronic state of the initial guess is 2-A1G. + Leave Link 401 at Tue Apr 9 11:13:29 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=2437568. + IVT= 27134 IEndB= 27134 NGot= 33554432 MDV= 33401120 + LenX= 33401120 LenY= 33398278 + 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= 946 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -7.42859559197965 + DIIS: error= 3.75D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -7.42859559197965 IErMin= 1 ErrMin= 3.75D-02 + ErrMax= 3.75D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.36D-03 BMatP= 6.36D-03 + IDIUse=3 WtCom= 6.25D-01 WtEn= 3.75D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.103 Goal= None Shift= 0.000 + GapD= 0.103 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=2.71D-03 MaxDP=5.58D-02 OVMax= 2.10D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -7.43050900340428 Delta-E= -0.001913411425 Rises=F Damp=T + DIIS: error= 2.04D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -7.43050900340428 IErMin= 2 ErrMin= 2.04D-02 + ErrMax= 2.04D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-03 BMatP= 6.36D-03 + IDIUse=3 WtCom= 7.96D-01 WtEn= 2.04D-01 + Coeff-Com: -0.118D+01 0.218D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.938D+00 0.194D+01 + Gap= 0.082 Goal= None Shift= 0.000 + RMSDP=1.85D-03 MaxDP=3.92D-02 DE=-1.91D-03 OVMax= 1.07D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -7.43266025712151 Delta-E= -0.002151253717 Rises=F Damp=F + DIIS: error= 9.78D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -7.43266025712151 IErMin= 3 ErrMin= 9.78D-04 + ErrMax= 9.78D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.44D-06 BMatP= 1.89D-03 + IDIUse=3 WtCom= 9.90D-01 WtEn= 9.78D-03 + Coeff-Com: -0.106D+00 0.161D+00 0.945D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.105D+00 0.159D+00 0.945D+00 + Gap= 0.082 Goal= None Shift= 0.000 + RMSDP=5.67D-04 MaxDP=1.96D-02 DE=-2.15D-03 OVMax= 7.77D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -7.43267880916640 Delta-E= -0.000018552045 Rises=F Damp=F + DIIS: error= 1.33D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -7.43267880916640 IErMin= 4 ErrMin= 1.33D-04 + ErrMax= 1.33D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-07 BMatP= 6.44D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.33D-03 + Coeff-Com: -0.671D-02 0.160D-01-0.145D+00 0.114D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.671D-02 0.160D-01-0.145D+00 0.114D+01 + Gap= 0.082 Goal= None Shift= 0.000 + RMSDP=7.50D-05 MaxDP=3.26D-03 DE=-1.86D-05 OVMax= 1.43D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -7.43267926391373 Delta-E= -0.000000454747 Rises=F Damp=F + DIIS: error= 1.12D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -7.43267926391373 IErMin= 5 ErrMin= 1.12D-05 + ErrMax= 1.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-09 BMatP= 1.12D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.614D-03 0.798D-03 0.149D-01-0.176D+00 0.116D+01 + Coeff: -0.614D-03 0.798D-03 0.149D-01-0.176D+00 0.116D+01 + Gap= 0.082 Goal= None Shift= 0.000 + RMSDP=8.06D-06 MaxDP=2.81D-04 DE=-4.55D-07 OVMax= 1.44D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -7.43267926826632 Delta-E= -0.000000004353 Rises=F Damp=F + DIIS: error= 6.96D-07 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -7.43267926826632 IErMin= 6 ErrMin= 6.96D-07 + ErrMax= 6.96D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.07D-12 BMatP= 1.23D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.349D-04 0.798D-04-0.676D-03 0.752D-02-0.920D-01 0.109D+01 + Coeff: -0.349D-04 0.798D-04-0.676D-03 0.752D-02-0.920D-01 0.109D+01 + Gap= 0.082 Goal= None Shift= 0.000 + RMSDP=4.07D-07 MaxDP=1.62D-05 DE=-4.35D-09 OVMax= 8.00D-06 + + Cycle 7 Pass 1 IDiag 1: + E= -7.43267926827910 Delta-E= -0.000000000013 Rises=F Damp=F + DIIS: error= 3.54D-08 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -7.43267926827910 IErMin= 7 ErrMin= 3.54D-08 + ErrMax= 3.54D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.43D-15 BMatP= 3.07D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.526D-05 0.935D-05 0.100D-04-0.414D-03 0.473D-02-0.708D-01 + Coeff-Com: 0.107D+01 + Coeff: -0.526D-05 0.935D-05 0.100D-04-0.414D-03 0.473D-02-0.708D-01 + Coeff: 0.107D+01 + Gap= 0.082 Goal= None Shift= 0.000 + RMSDP=2.39D-08 MaxDP=1.01D-06 DE=-1.28D-11 OVMax= 4.32D-07 + + Cycle 8 Pass 1 IDiag 1: + E= -7.43267926827914 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 4.49D-09 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -7.43267926827914 IErMin= 8 ErrMin= 4.49D-09 + ErrMax= 4.49D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.34D-17 BMatP= 7.43D-15 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.384D-06 0.785D-06-0.332D-05 0.209D-04-0.288D-03 0.442D-02 + Coeff-Com: -0.102D+00 0.110D+01 + Coeff: -0.384D-06 0.785D-06-0.332D-05 0.209D-04-0.288D-03 0.442D-02 + Coeff: -0.102D+00 0.110D+01 + Gap= 0.082 Goal= None Shift= 0.000 + RMSDP=2.89D-09 MaxDP=1.18D-07 DE=-4.09D-14 OVMax= 4.88D-08 + + SCF Done: E(ROHF) = -7.43267926828 A.U. after 8 cycles + NFock= 8 Conv=0.29D-08 -V/T= 2.0000 + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + = 0.000000000000E+00 + KE= 7.432781631325D+00 PE=-1.714647149853D+01 EE= 2.281010598927D+00 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7500, after 0.7500 + Leave Link 502 at Tue Apr 9 11:13:29 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 48 NOp2=8 NOpUse= 48 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + Range of M.O.s used for correlation: 1 43 + NBasis= 43 NAE= 2 NBE= 1 NFC= 0 NFV= 0 + NROrb= 43 NOA= 2 NOB= 1 NVA= 41 NVB= 42 + + **** Warning!!: The largest alpha MO coefficient is 0.14176174D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.14167867D+02 + + Singles contribution to E2= -0.1618544776D-04 + Leave Link 801 at Tue Apr 9 11:13:30 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 2 LenV= 33295986 + LASXX= 10264 LTotXX= 10264 LenRXX= 10264 + LTotAB= 11549 MaxLAS= 105350 LenRXY= 105350 + NonZer= 114380 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 836510 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 2. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 1 LenV= 33295986 + LASXX= 5211 LTotXX= 5211 LenRXX= 5211 + LTotAB= 5239 MaxLAS= 52675 LenRXY= 52675 + NonZer= 57190 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 778782 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 1. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.7838208259D-04 E2= -0.4480552841D-03 + alpha-beta T2 = 0.2596184748D-02 E2= -0.3672335317D-01 + beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + ANorm= 0.1001338181D+01 + E2 = -0.3718759391D-01 EUMP2 = -0.74698668621851D+01 + (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 + E(PUHF)= -0.74326792683D+01 E(PMP2)= -0.74698668622D+01 + Leave Link 804 at Tue Apr 9 11:13:31 2019, MaxMem= 33554432 cpu: 0.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=2396236. + 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= 946 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + MP4(R+Q)= 0.39458597D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 3.6961596D-04 conv= 1.00D-05. + RLE energy= -0.0370887601 + E3= -0.38463115D-02 EROMP3= -0.74737131737D+01 + E4(SDQ)= -0.44663355D-03 ROMP4(SDQ)= -0.74741598072D+01 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.37088494E-01 E(Corr)= -7.4697677624 + NORM(A)= 0.10013282D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + Norm of the A-vectors is 1.1021775D-02 conv= 1.00D-05. + RLE energy= -0.0372461444 + DE(Corr)= -0.40922566E-01 E(CORR)= -7.4736018342 Delta=-3.83D-03 + NORM(A)= 0.10013422D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + Norm of the A-vectors is 1.0659774D-02 conv= 1.00D-05. + RLE energy= -0.0391885189 + DE(Corr)= -0.40943962E-01 E(CORR)= -7.4736232301 Delta=-2.14D-05 + NORM(A)= 0.10015307D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + Norm of the A-vectors is 5.9313965D-03 conv= 1.00D-05. + RLE energy= -0.0424328346 + DE(Corr)= -0.41215350E-01 E(CORR)= -7.4738946181 Delta=-2.71D-04 + NORM(A)= 0.10019042D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + Norm of the A-vectors is 2.1802916D-03 conv= 1.00D-05. + RLE energy= -0.0420483242 + DE(Corr)= -0.41669889E-01 E(CORR)= -7.4743491569 Delta=-4.55D-04 + NORM(A)= 0.10018594D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + Norm of the A-vectors is 1.2433997D-03 conv= 1.00D-05. + RLE energy= -0.0415461554 + DE(Corr)= -0.41616402E-01 E(CORR)= -7.4742956704 Delta= 5.35D-05 + NORM(A)= 0.10017987D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + Norm of the A-vectors is 2.1526212D-06 conv= 1.00D-05. + RLE energy= -0.0415463926 + DE(Corr)= -0.41546345E-01 E(CORR)= -7.4742256131 Delta= 7.01D-05 + NORM(A)= 0.10017988D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + Norm of the A-vectors is 3.9867007D-07 conv= 1.00D-05. + RLE energy= -0.0415463822 + DE(Corr)= -0.41546382E-01 E(CORR)= -7.4742256506 Delta=-3.74D-08 + NORM(A)= 0.10017988D+01 + CI/CC converged in 8 iterations to DelEn=-3.74D-08 Conv= 1.00D-07 ErrA1= 3.99D-07 Conv= 1.00D-05 + Largest amplitude= 1.86D-02 + Time for 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0.00000 0.00000 0.00000 + 41 42 43 + 41 15F-2 0.00000 + 42 15F+3 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 Li 1S 1.50440 0.75608 0.74832 0.00776 + 2 2S 0.47542 0.22506 0.25036 -0.02530 + 3 3S 0.51665 0.51496 0.00169 0.51327 + 4 4S 0.50481 0.50502 -0.00022 0.50524 + 5 5S 0.00004 0.00004 0.00000 0.00004 + 6 6S -0.00131 -0.00116 -0.00015 -0.00101 + 7 7PX 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 0.00000 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 + 1 Li 3.000000 + Atomic-Atomic Spin Densities. + 1 + 1 Li 1.000000 + Mulliken charges and spin densities: + 1 2 + 1 Li 0.000000 1.000000 + Sum of Mulliken charges = 0.00000 1.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 Li 0.000000 1.000000 + Electronic spatial extent (au): = 18.6033 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -8.3407 YY= -8.3407 ZZ= -8.3407 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.0000 YY= 0.0000 ZZ= 0.0000 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -42.2258 YYYY= -42.2258 ZZZZ= -42.2258 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -14.0753 XXZZ= -14.0753 YYZZ= -14.0753 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 0.000000000000D+00 E-N=-1.714647152061D+01 KE= 7.432781631325D+00 + Symmetry AG KE= 7.432781631325D+00 + Symmetry B1G KE= 1.023173478093D-61 + Symmetry B2G KE= 7.479548970810D-62 + Symmetry B3G KE= 1.277787909420D-61 + Symmetry AU KE= 0.000000000000D+00 + Symmetry B1U KE= 0.000000000000D+00 + Symmetry B2U KE= 0.000000000000D+00 + Symmetry B3U KE= 0.000000000000D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1G)--O -2.484829 3.611956 + 2 (A1G)--O -0.196306 0.208869 + 3 (T1U)--V 0.021487 0.059521 + 4 (T1U)--V 0.021487 0.059521 + 5 (T1U)--V 0.021487 0.059521 + 6 (T1U)--V 0.110170 0.196873 + 7 (T1U)--V 0.110170 0.196873 + 8 (T1U)--V 0.110170 0.196873 + 9 (A1G)--V 0.121704 0.267737 + 10 (EG)--V 0.219155 0.256292 + 11 (T2G)--V 0.219155 0.256292 + 12 (T2G)--V 0.219155 0.256292 + 13 (EG)--V 0.219155 0.256292 + 14 (T2G)--V 0.219155 0.256292 + 15 (T1U)--V 0.437463 0.710991 + 16 (T1U)--V 0.437463 0.710991 + 17 (T1U)--V 0.437463 0.710991 + 18 (T2G)--V 0.721632 0.857822 + 19 (EG)--V 0.721632 0.857822 + 20 (T2G)--V 0.721632 0.857822 + 21 (T2G)--V 0.721632 0.857822 + 22 (EG)--V 0.721632 0.857822 + 23 V 0.744173 0.823050 + 24 V 0.744173 0.823050 + 25 V 0.744173 0.823050 + 26 V 0.744173 0.823050 + 27 V 0.744173 0.823050 + 28 V 0.744173 0.823050 + 29 (A2U)--V 0.744173 0.823050 + 30 (A1G)--V 0.959518 1.851547 + 31 (T1U)--V 3.415059 4.971174 + 32 (T1U)--V 3.415059 4.971174 + 33 (T1U)--V 3.415059 4.971174 + 34 (A1G)--V 3.575984 5.784325 + 35 (EG)--V 14.852506 17.216812 + 36 (T2G)--V 14.852506 17.216812 + 37 (EG)--V 14.852506 17.216812 + 38 (T2G)--V 14.852506 17.216812 + 39 (T2G)--V 14.852506 17.216812 + 40 (A1G)--V 15.717280 26.432478 + 41 (T1U)--V 18.219595 22.917456 + 42 (T1U)--V 18.219595 22.917456 + 43 (T1U)--V 18.219595 22.917456 + Total kinetic energy from orbitals= 7.641650334297D+00 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 Li(7) 0.16340 283.87868 101.29497 94.69174 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 Li(7) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Tue Apr 9 11:14:02 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\Gen\Li1(2)\LOOS\09-Apr-2019\0\\ + #p ROCCSD(T,FreezeInnerNobleGasCore) GEN pop=full gfprint\\G2\\0,2\Li\ + \Version=ES64L-G09RevD.01\State=2-A1G\HF=-7.4326793\MP2=-7.4698669\MP3 + =-7.4737132\PUHF=-7.4326793\PMP2-0=-7.4698669\MP4SDQ=-7.4741598\CCSD=- + 7.4742257\CCSD(T)=-7.4742478\RMSD=2.887e-09\PG=OH [O(Li1)]\\@ + + + SCIENCE AT ITS BEST PROVIDES US WITH BETTER QUESTIONS, + NOT ABSOLUTE ANSWERS + + -- NORMAN COUSINS, 1976 + Job cpu time: 0 days 0 hours 0 minutes 7.6 seconds. + File lengths (MBytes): RWF= 49 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Tue Apr 9 11:14:02 2019. diff --git a/G09/Small_core/Atoms/cvtz/Na.inp b/G09/Small_core/Atoms/cvtz/Na.inp new file mode 100644 index 0000000..868d8fc --- /dev/null +++ b/G09/Small_core/Atoms/cvtz/Na.inp @@ -0,0 +1,101 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) GEN pop=full gfprint + +G2 + +0,2 +Na + +Na 0 +S 14 1.00 + 423000.0000000 0.180618D-04 + 63340.0000000 0.140430D-03 + 14410.0000000 0.738438D-03 + 4077.0000000 0.311182D-02 + 1328.0000000 0.112081D-01 + 478.6000000 0.352828D-01 + 186.2000000 0.959897D-01 + 76.9200000 0.213735D+00 + 33.3200000 0.348688D+00 + 15.0000000 0.324566D+00 + 6.8690000 0.112633D+00 + 2.6830000 0.706797D-02 + 1.1090000 0.598010D-03 + 0.0601500 -0.530870D-05 +S 14 1.00 + 423000.0000000 -0.440653D-05 + 63340.0000000 -0.343443D-04 + 14410.0000000 -0.180114D-03 + 4077.0000000 -0.763900D-03 + 1328.0000000 -0.275248D-02 + 478.6000000 -0.886016D-02 + 186.2000000 -0.247939D-01 + 76.9200000 -0.605995D-01 + 33.3200000 -0.116446D+00 + 15.0000000 -0.162437D+00 + 6.8690000 -0.438891D-01 + 2.6830000 0.337917D+00 + 1.1090000 0.561347D+00 + 0.0601500 0.406754D-02 +S 14 1.00 + 423000.0000000 0.663019D-06 + 63340.0000000 0.515769D-05 + 14410.0000000 0.271250D-04 + 4077.0000000 0.114635D-03 + 1328.0000000 0.415118D-03 + 478.6000000 0.132978D-02 + 186.2000000 0.375595D-02 + 76.9200000 0.914025D-02 + 33.3200000 0.179859D-01 + 15.0000000 0.251477D-01 + 6.8690000 0.763522D-02 + 2.6830000 -0.614589D-01 + 1.1090000 -0.115721D+00 + 0.0601500 0.626406D+00 +S 1 1.00 + 0.4540000 1.0000000 +S 1 1.00 + 0.0238200 1.0000000 +S 1 1.00 + 4.1890000 1.0000000 +S 1 1.00 + 0.6260000 1.0000000 +P 8 1.00 + 243.3000000 0.224392D-02 + 57.3900000 0.173997D-01 + 18.1000000 0.774125D-01 + 6.5750000 0.219102D+00 + 2.5210000 0.378522D+00 + 0.9607000 0.394902D+00 + 0.3512000 0.160424D+00 + 0.0982700 0.233311D-02 +P 8 1.00 + 243.3000000 -0.222401D-03 + 57.3900000 -0.174277D-02 + 18.1000000 -0.775456D-02 + 6.5750000 -0.225187D-01 + 2.5210000 -0.384330D-01 + 0.9607000 -0.450177D-01 + 0.3512000 -0.192132D-01 + 0.0982700 0.182697D+00 +P 1 1.00 + 0.0373400 1.0000000 +P 1 1.00 + 0.0150000 1.0000000 +P 1 1.00 + 1.5690000 1.0000000 +P 1 1.00 + 0.5120000 1.0000000 +D 1 1.00 + 0.1367000 1.0000000 +D 1 1.00 + 0.0636000 1.0000000 +D 1 1.00 + 5.4040000 1.0000000 +D 1 1.00 + 1.5300000 1.0000000 +F 1 1.00 + 0.1397000 1.0000000 +F 1 1.00 + 3.4650000 1.0000000 +**** + diff --git a/G09/Small_core/Atoms/cvtz/Na.out b/G09/Small_core/Atoms/cvtz/Na.out new file mode 100644 index 0000000..d8cdaf1 --- /dev/null +++ b/G09/Small_core/Atoms/cvtz/Na.out @@ -0,0 +1,2839 @@ + Entering Gaussian System, Link 0=g09 + Input=Na.inp + Output=Na.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/44025/Gau-35661.inp" -scrdir="/mnt/beegfs/tmpdir/44025/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 35662. + + 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 + 9-Apr-2019 + ****************************************** + --------------------------------------------------------- + #p ROCCSD(T,FreezeInnerNobleGasCore) GEN pop=full gfprint + --------------------------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=7,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Tue Apr 9 11:14:02 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 2 + Na + + NAtoms= 1 NQM= 1 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 + IAtWgt= 23 + AtmWgt= 22.9897697 + NucSpn= 3 + AtZEff= 0.0000000 + NQMom= 10.4000000 + NMagM= 2.2175200 + AtZNuc= 11.0000000 + Leave Link 101 at Tue Apr 9 11:14:02 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 11 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Stoichiometry Na(2) + Framework group OH[O(Na)] + Deg. of freedom 0 + Full point group OH NOp 48 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 11 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Leave Link 202 at Tue Apr 9 11:14:02 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + General basis read from cards: (5D, 7F) + Centers: 1 + S 14 1.00 + Exponent= 4.2300000000D+05 Coefficients= 1.8061800000D-05 + Exponent= 6.3340000000D+04 Coefficients= 1.4043000000D-04 + Exponent= 1.4410000000D+04 Coefficients= 7.3843800000D-04 + Exponent= 4.0770000000D+03 Coefficients= 3.1118200000D-03 + Exponent= 1.3280000000D+03 Coefficients= 1.1208100000D-02 + Exponent= 4.7860000000D+02 Coefficients= 3.5282800000D-02 + Exponent= 1.8620000000D+02 Coefficients= 9.5989700000D-02 + Exponent= 7.6920000000D+01 Coefficients= 2.1373500000D-01 + Exponent= 3.3320000000D+01 Coefficients= 3.4868800000D-01 + Exponent= 1.5000000000D+01 Coefficients= 3.2456600000D-01 + Exponent= 6.8690000000D+00 Coefficients= 1.1263300000D-01 + Exponent= 2.6830000000D+00 Coefficients= 7.0679700000D-03 + Exponent= 1.1090000000D+00 Coefficients= 5.9801000000D-04 + Exponent= 6.0150000000D-02 Coefficients= -5.3087000000D-06 + S 14 1.00 + Exponent= 4.2300000000D+05 Coefficients= -4.4065300000D-06 + Exponent= 6.3340000000D+04 Coefficients= -3.4344300000D-05 + Exponent= 1.4410000000D+04 Coefficients= -1.8011400000D-04 + Exponent= 4.0770000000D+03 Coefficients= -7.6390000000D-04 + Exponent= 1.3280000000D+03 Coefficients= -2.7524800000D-03 + Exponent= 4.7860000000D+02 Coefficients= -8.8601600000D-03 + Exponent= 1.8620000000D+02 Coefficients= -2.4793900000D-02 + Exponent= 7.6920000000D+01 Coefficients= -6.0599500000D-02 + Exponent= 3.3320000000D+01 Coefficients= -1.1644600000D-01 + Exponent= 1.5000000000D+01 Coefficients= -1.6243700000D-01 + Exponent= 6.8690000000D+00 Coefficients= -4.3889100000D-02 + Exponent= 2.6830000000D+00 Coefficients= 3.3791700000D-01 + Exponent= 1.1090000000D+00 Coefficients= 5.6134700000D-01 + Exponent= 6.0150000000D-02 Coefficients= 4.0675400000D-03 + S 14 1.00 + Exponent= 4.2300000000D+05 Coefficients= 6.6301900000D-07 + Exponent= 6.3340000000D+04 Coefficients= 5.1576900000D-06 + Exponent= 1.4410000000D+04 Coefficients= 2.7125000000D-05 + Exponent= 4.0770000000D+03 Coefficients= 1.1463500000D-04 + Exponent= 1.3280000000D+03 Coefficients= 4.1511800000D-04 + Exponent= 4.7860000000D+02 Coefficients= 1.3297800000D-03 + Exponent= 1.8620000000D+02 Coefficients= 3.7559500000D-03 + Exponent= 7.6920000000D+01 Coefficients= 9.1402500000D-03 + Exponent= 3.3320000000D+01 Coefficients= 1.7985900000D-02 + Exponent= 1.5000000000D+01 Coefficients= 2.5147700000D-02 + Exponent= 6.8690000000D+00 Coefficients= 7.6352200000D-03 + Exponent= 2.6830000000D+00 Coefficients= -6.1458900000D-02 + Exponent= 1.1090000000D+00 Coefficients= -1.1572100000D-01 + Exponent= 6.0150000000D-02 Coefficients= 6.2640600000D-01 + S 1 1.00 + Exponent= 4.5400000000D-01 Coefficients= 1.0000000000D+00 + S 1 1.00 + Exponent= 2.3820000000D-02 Coefficients= 1.0000000000D+00 + S 1 1.00 + Exponent= 4.1890000000D+00 Coefficients= 1.0000000000D+00 + S 1 1.00 + Exponent= 6.2600000000D-01 Coefficients= 1.0000000000D+00 + P 8 1.00 + Exponent= 2.4330000000D+02 Coefficients= 2.2439200000D-03 + Exponent= 5.7390000000D+01 Coefficients= 1.7399700000D-02 + Exponent= 1.8100000000D+01 Coefficients= 7.7412500000D-02 + Exponent= 6.5750000000D+00 Coefficients= 2.1910200000D-01 + Exponent= 2.5210000000D+00 Coefficients= 3.7852200000D-01 + Exponent= 9.6070000000D-01 Coefficients= 3.9490200000D-01 + Exponent= 3.5120000000D-01 Coefficients= 1.6042400000D-01 + Exponent= 9.8270000000D-02 Coefficients= 2.3331100000D-03 + P 8 1.00 + Exponent= 2.4330000000D+02 Coefficients= -2.2240100000D-04 + Exponent= 5.7390000000D+01 Coefficients= -1.7427700000D-03 + Exponent= 1.8100000000D+01 Coefficients= -7.7545600000D-03 + Exponent= 6.5750000000D+00 Coefficients= -2.2518700000D-02 + Exponent= 2.5210000000D+00 Coefficients= -3.8433000000D-02 + Exponent= 9.6070000000D-01 Coefficients= -4.5017700000D-02 + Exponent= 3.5120000000D-01 Coefficients= -1.9213200000D-02 + Exponent= 9.8270000000D-02 Coefficients= 1.8269700000D-01 + P 1 1.00 + Exponent= 3.7340000000D-02 Coefficients= 1.0000000000D+00 + P 1 1.00 + Exponent= 1.5000000000D-02 Coefficients= 1.0000000000D+00 + P 1 1.00 + Exponent= 1.5690000000D+00 Coefficients= 1.0000000000D+00 + P 1 1.00 + Exponent= 5.1200000000D-01 Coefficients= 1.0000000000D+00 + D 1 1.00 + Exponent= 1.3670000000D-01 Coefficients= 1.0000000000D+00 + D 1 1.00 + Exponent= 6.3600000000D-02 Coefficients= 1.0000000000D+00 + D 1 1.00 + Exponent= 5.4040000000D+00 Coefficients= 1.0000000000D+00 + D 1 1.00 + Exponent= 1.5300000000D+00 Coefficients= 1.0000000000D+00 + F 1 1.00 + Exponent= 1.3970000000D-01 Coefficients= 1.0000000000D+00 + F 1 1.00 + Exponent= 3.4650000000D+00 Coefficients= 1.0000000000D+00 + **** + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 13 primitive shells out of 72 were deleted. + AO basis set (Overlap normalization): + Atom Na1 Shell 1 S 12 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 + 0.4230000000D+06 0.1806633663D-04 + 0.6334000000D+05 0.1404653610D-03 + 0.1441000000D+05 0.7386234306D-03 + 0.4077000000D+04 0.3112606613D-02 + 0.1328000000D+04 0.1121093439D-01 + 0.4786000000D+03 0.3529193050D-01 + 0.1862000000D+03 0.9601527433D-01 + 0.7692000000D+02 0.2137976842D+00 + 0.3332000000D+02 0.3488089869D+00 + 0.1500000000D+02 0.3247361511D+00 + 0.6869000000D+01 0.1126787738D+00 + 0.2683000000D+01 0.6708051710D-02 + Atom Na1 Shell 2 S 10 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 + 0.1441000000D+05 0.1412362109D-05 + 0.1328000000D+04 -0.1329351083D-05 + 0.4786000000D+03 -0.2421566066D-03 + 0.1862000000D+03 -0.1498404072D-02 + 0.7692000000D+02 -0.9903755099D-02 + 0.3332000000D+02 -0.3757682336D-01 + 0.1500000000D+02 -0.1008063813D+00 + 0.6869000000D+01 -0.1978746630D-01 + 0.2683000000D+01 0.4137681560D+00 + 0.1109000000D+01 0.6841266772D+00 + Atom Na1 Shell 3 S 9 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 + 0.1328000000D+04 0.3268366361D-05 + 0.4786000000D+03 -0.8866438771D-05 + 0.7692000000D+02 -0.2997176206D-03 + 0.3332000000D+02 -0.5982616368D-03 + 0.1500000000D+02 -0.2569340336D-02 + 0.6869000000D+01 0.9374788683D-03 + 0.2683000000D+01 -0.1634511811D-02 + 0.1109000000D+01 -0.2472541237D-01 + 0.6015000000D-01 0.1007247249D+01 + Atom Na1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 + 0.4540000000D+00 0.1000000000D+01 + Atom Na1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000 + 0.2382000000D-01 0.1000000000D+01 + Atom Na1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 0.000000000000 + 0.4189000000D+01 0.1000000000D+01 + Atom Na1 Shell 7 S 1 bf 7 - 7 0.000000000000 0.000000000000 0.000000000000 + 0.6260000000D+00 0.1000000000D+01 + Atom Na1 Shell 8 P 7 bf 8 - 10 0.000000000000 0.000000000000 0.000000000000 + 0.2433000000D+03 0.2245300678D-02 + 0.5739000000D+02 0.1741063875D-01 + 0.1810000000D+02 0.7746117816D-01 + 0.6575000000D+01 0.2192470596D+00 + 0.2521000000D+01 0.3787666021D+00 + 0.9607000000D+00 0.3952199963D+00 + 0.3512000000D+00 0.1605649911D+00 + Atom Na1 Shell 9 P 7 bf 11 - 13 0.000000000000 0.000000000000 0.000000000000 + 0.5739000000D+02 -0.1016218231D-03 + 0.1810000000D+02 -0.4568732466D-03 + 0.6575000000D+01 -0.4473652440D-02 + 0.2521000000D+01 -0.5107454228D-02 + 0.9607000000D+00 -0.3275057616D-01 + 0.3512000000D+00 -0.1846024484D-01 + 0.9827000000D-01 0.1019243986D+01 + Atom Na1 Shell 10 P 1 bf 14 - 16 0.000000000000 0.000000000000 0.000000000000 + 0.3734000000D-01 0.1000000000D+01 + Atom Na1 Shell 11 P 1 bf 17 - 19 0.000000000000 0.000000000000 0.000000000000 + 0.1500000000D-01 0.1000000000D+01 + Atom Na1 Shell 12 P 1 bf 20 - 22 0.000000000000 0.000000000000 0.000000000000 + 0.1569000000D+01 0.1000000000D+01 + Atom Na1 Shell 13 P 1 bf 23 - 25 0.000000000000 0.000000000000 0.000000000000 + 0.5120000000D+00 0.1000000000D+01 + Atom Na1 Shell 14 D 1 bf 26 - 30 0.000000000000 0.000000000000 0.000000000000 + 0.1367000000D+00 0.1000000000D+01 + Atom Na1 Shell 15 D 1 bf 31 - 35 0.000000000000 0.000000000000 0.000000000000 + 0.6360000000D-01 0.1000000000D+01 + Atom Na1 Shell 16 D 1 bf 36 - 40 0.000000000000 0.000000000000 0.000000000000 + 0.5404000000D+01 0.1000000000D+01 + Atom Na1 Shell 17 D 1 bf 41 - 45 0.000000000000 0.000000000000 0.000000000000 + 0.1530000000D+01 0.1000000000D+01 + Atom Na1 Shell 18 F 1 bf 46 - 52 0.000000000000 0.000000000000 0.000000000000 + 0.1397000000D+00 0.1000000000D+01 + Atom Na1 Shell 19 F 1 bf 53 - 59 0.000000000000 0.000000000000 0.000000000000 + 0.3465000000D+01 0.1000000000D+01 + There are 19 symmetry adapted cartesian basis functions of AG symmetry. + There are 4 symmetry adapted cartesian basis functions of B1G symmetry. + There are 4 symmetry adapted cartesian basis functions of B2G symmetry. + There are 4 symmetry adapted cartesian basis functions of B3G symmetry. + There are 2 symmetry adapted cartesian basis functions of AU symmetry. + There are 12 symmetry adapted cartesian basis functions of B1U symmetry. + There are 12 symmetry adapted cartesian basis functions of B2U symmetry. + There are 12 symmetry adapted cartesian basis functions of B3U symmetry. + There are 15 symmetry adapted basis functions of AG symmetry. + There are 4 symmetry adapted basis functions of B1G symmetry. + There are 4 symmetry adapted basis functions of B2G symmetry. + There are 4 symmetry adapted basis functions of B3G symmetry. + There are 2 symmetry adapted basis functions of AU symmetry. + There are 10 symmetry adapted basis functions of B1U symmetry. + There are 10 symmetry adapted basis functions of B2U symmetry. + There are 10 symmetry adapted basis functions of B3U symmetry. + 59 basis functions, 133 primitive gaussians, 69 cartesian basis functions + 6 alpha electrons 5 beta electrons + nuclear repulsion energy 0.0000000000 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Tue Apr 9 11:14:02 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 59 RedAO= T EigKep= 5.00D-03 NBF= 15 4 4 4 2 10 10 10 + NBsUse= 59 1.00D-06 EigRej= -1.00D+00 NBFU= 15 4 4 4 2 10 10 10 + Leave Link 302 at Tue Apr 9 11:14:02 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Apr 9 11:14:03 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.50D-02 ExpMax= 4.23D+05 ExpMxC= 1.33D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -161.642717166155 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) + Virtual (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (A1G) (T2G) + (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (T2G) + (T2G) (T2G) (EG) (EG) (T2U) (T2U) (T2U) (A2U) + (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2G) + (T2G) (T2G) (EG) (EG) (A1G) (T1U) (T1U) (T1U) + (A2U) (?A) (?A) (?A) (?A) (?A) (?A) (T2G) (T2G) + (T2G) (EG) (EG) (A1G) + The electronic state of the initial guess is 2-A1G. + Leave Link 401 at Tue Apr 9 11:14:03 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=3597354. + IVT= 34662 IEndB= 34662 NGot= 33554432 MDV= 33099580 + LenX= 33099580 LenY= 33094378 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1770 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -161.837482354762 + DIIS: error= 1.06D-01 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -161.837482354762 IErMin= 1 ErrMin= 1.06D-01 + ErrMax= 1.06D-01 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-01 BMatP= 1.59D-01 + IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.091 Goal= None Shift= 0.000 + GapD= 0.091 DampG=0.500 DampE=0.250 DampFc=0.2500 IDamp=-1. + Damping current iteration by 2.50D-01 + RMSDP=2.38D-03 MaxDP=6.54D-02 OVMax= 2.69D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -161.842600903279 Delta-E= -0.005118548516 Rises=F Damp=T + DIIS: error= 7.85D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -161.842600903279 IErMin= 2 ErrMin= 7.85D-02 + ErrMax= 7.85D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.04D-02 BMatP= 1.59D-01 + IDIUse=3 WtCom= 2.15D-01 WtEn= 7.85D-01 + Coeff-Com: -0.296D+01 0.396D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.636D+00 0.164D+01 + Gap= 0.073 Goal= None Shift= 0.000 + RMSDP=1.82D-03 MaxDP=4.70D-02 DE=-5.12D-03 OVMax= 4.46D-03 + + Cycle 3 Pass 1 IDiag 1: + E= -161.857754730656 Delta-E= -0.015153827377 Rises=F Damp=F + DIIS: error= 5.43D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -161.857754730656 IErMin= 3 ErrMin= 5.43D-03 + ErrMax= 5.43D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.57D-04 BMatP= 9.04D-02 + IDIUse=3 WtCom= 9.46D-01 WtEn= 5.43D-02 + Coeff-Com: 0.240D+01-0.323D+01 0.183D+01 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.227D+01-0.306D+01 0.179D+01 + Gap= 0.072 Goal= None Shift= 0.000 + RMSDP=8.73D-04 MaxDP=2.27D-02 DE=-1.52D-02 OVMax= 1.57D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -161.857987767986 Delta-E= -0.000233037330 Rises=F Damp=F + DIIS: error= 7.86D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -161.857987767986 IErMin= 4 ErrMin= 7.86D-04 + ErrMax= 7.86D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.94D-06 BMatP= 8.57D-04 + IDIUse=3 WtCom= 9.92D-01 WtEn= 7.86D-03 + Coeff-Com: 0.418D+00-0.563D+00 0.318D+00 0.827D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.415D+00-0.559D+00 0.315D+00 0.829D+00 + Gap= 0.073 Goal= None Shift= 0.000 + RMSDP=1.77D-04 MaxDP=5.97D-03 DE=-2.33D-04 OVMax= 2.08D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -161.857996233398 Delta-E= -0.000008465412 Rises=F Damp=F + DIIS: error= 2.29D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -161.857996233398 IErMin= 5 ErrMin= 2.29D-04 + ErrMax= 2.29D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.00D-07 BMatP= 5.94D-06 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.29D-03 + Coeff-Com: 0.598D-01-0.799D-01 0.385D-01-0.296D+00 0.128D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.596D-01-0.797D-01 0.384D-01-0.296D+00 0.128D+01 + Gap= 0.073 Goal= None Shift= 0.000 + RMSDP=6.17D-05 MaxDP=1.95D-03 DE=-8.47D-06 OVMax= 9.07D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -161.857997004270 Delta-E= -0.000000770872 Rises=F Damp=F + DIIS: error= 3.32D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -161.857997004270 IErMin= 6 ErrMin= 3.32D-05 + ErrMax= 3.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-08 BMatP= 5.00D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.442D-02 0.583D-02-0.108D-02 0.450D-01-0.349D+00 0.130D+01 + Coeff: -0.442D-02 0.583D-02-0.108D-02 0.450D-01-0.349D+00 0.130D+01 + Gap= 0.073 Goal= None Shift= 0.000 + RMSDP=1.14D-05 MaxDP=3.35D-04 DE=-7.71D-07 OVMax= 1.91D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -161.857997021054 Delta-E= -0.000000016784 Rises=F Damp=F + DIIS: error= 2.19D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -161.857997021054 IErMin= 7 ErrMin= 2.19D-06 + ErrMax= 2.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.16D-11 BMatP= 1.11D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.233D-03 0.323D-03-0.450D-03-0.325D-02 0.406D-01-0.151D+00 + Coeff-Com: 0.111D+01 + Coeff: -0.233D-03 0.323D-03-0.450D-03-0.325D-02 0.406D-01-0.151D+00 + Coeff: 0.111D+01 + Gap= 0.073 Goal= None Shift= 0.000 + RMSDP=6.54D-07 MaxDP=2.04D-05 DE=-1.68D-08 OVMax= 1.00D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -161.857997021130 Delta-E= -0.000000000077 Rises=F Damp=F + DIIS: error= 1.22D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -161.857997021130 IErMin= 8 ErrMin= 1.22D-07 + ErrMax= 1.22D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-13 BMatP= 5.16D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.426D-04 0.564D-04-0.806D-05 0.331D-03-0.305D-02 0.112D-01 + Coeff-Com: -0.899D-01 0.108D+01 + Coeff: -0.426D-04 0.564D-04-0.806D-05 0.331D-03-0.305D-02 0.112D-01 + Coeff: -0.899D-01 0.108D+01 + Gap= 0.073 Goal= None Shift= 0.000 + RMSDP=3.45D-08 MaxDP=1.03D-06 DE=-7.69D-11 OVMax= 5.57D-07 + + Cycle 9 Pass 1 IDiag 1: + E= -161.857997021131 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 2.24D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -161.857997021131 IErMin= 9 ErrMin= 2.24D-08 + ErrMax= 2.24D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.97D-15 BMatP= 1.71D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.170D-05 0.230D-05-0.198D-05-0.218D-05 0.847D-04 0.321D-04 + Coeff-Com: 0.416D-02-0.917D-01 0.109D+01 + Coeff: -0.170D-05 0.230D-05-0.198D-05-0.218D-05 0.847D-04 0.321D-04 + Coeff: 0.416D-02-0.917D-01 0.109D+01 + Gap= 0.073 Goal= None Shift= 0.000 + RMSDP=6.91D-09 MaxDP=2.07D-07 DE=-2.56D-13 OVMax= 1.12D-07 + + SCF Done: E(ROHF) = -161.857997021 A.U. after 9 cycles + NFock= 9 Conv=0.69D-08 -V/T= 2.0000 + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + = 0.000000000000E+00 + KE= 1.618523632247D+02 PE=-3.897216818162D+02 EE= 6.601132157041D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7500, after 0.7500 + Leave Link 502 at Tue Apr 9 11:14:04 2019, MaxMem= 33554432 cpu: 0.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 48 NOp2=8 NOpUse= 48 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + ExpMin= 1.50D-02 ExpMax= 4.23D+05 ExpMxC= 1.33D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 7.26D-05 + Largest core mixing into a valence orbital is 1.38D-05 + Largest valence mixing into a core orbital is 7.24D-05 + Largest core mixing into a valence orbital is 1.36D-05 + Range of M.O.s used for correlation: 2 59 + NBasis= 59 NAE= 6 NBE= 5 NFC= 1 NFV= 0 + NROrb= 58 NOA= 5 NOB= 4 NVA= 53 NVB= 54 + + **** Warning!!: The largest alpha MO coefficient is 0.12487927D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.12488261D+02 + + Singles contribution to E2= -0.3205188708D-04 + Leave Link 801 at Tue Apr 9 11:14:04 2019, MaxMem= 33554432 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 5 LenV= 33239187 + LASXX= 58806 LTotXX= 58806 LenRXX= 58806 + LTotAB= 63703 MaxLAS= 700350 LenRXY= 700350 + NonZer= 749070 LenScr= 1572864 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 2332020 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 5. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 4 LenV= 33239187 + LASXX= 47314 LTotXX= 47314 LenRXX= 560280 + LTotAB= 42381 MaxLAS= 560280 LenRXY= 42381 + NonZer= 599256 LenScr= 1441792 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 2044453 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.3635939799D-02 E2= -0.3605786409D-01 + alpha-beta T2 = 0.1744226603D-01 E2= -0.1953432253D+00 + beta-beta T2 = 0.3158187774D-02 E2= -0.3401432950D-01 + ANorm= 0.1012054053D+01 + E2 = -0.2654474707D+00 EUMP2 = -0.16212344449188D+03 + (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 + E(PUHF)= -0.16185799702D+03 E(PMP2)= -0.16212344449D+03 + Leave Link 804 at Tue Apr 9 11:14:06 2019, MaxMem= 33554432 cpu: 1.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 1 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=3519160. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1770 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + MP4(R+Q)= 0.49417231D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 8.0248173D-03 conv= 1.00D-05. + RLE energy= -0.2640193964 + E3= -0.35070681D-02 EROMP3= -0.16212695156D+03 + E4(SDQ)= -0.76823969D-03 ROMP4(SDQ)= -0.16212771980D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.26401167 E(Corr)= -162.12200869 + NORM(A)= 0.10118912D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 7.3507486D-02 conv= 1.00D-05. + RLE energy= -0.2644577840 + DE(Corr)= -0.26746288 E(CORR)= -162.12545990 Delta=-3.45D-03 + NORM(A)= 0.10119140D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 6.5180886D-02 conv= 1.00D-05. + RLE energy= -0.2673195392 + DE(Corr)= -0.26770413 E(CORR)= -162.12570115 Delta=-2.41D-04 + NORM(A)= 0.10123020D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 3.1018660D-02 conv= 1.00D-05. + RLE energy= -0.2710687631 + DE(Corr)= -0.26871221 E(CORR)= -162.12670924 Delta=-1.01D-03 + NORM(A)= 0.10132615D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 1.9095970D-02 conv= 1.00D-05. + RLE energy= -0.2694230575 + DE(Corr)= -0.27019105 E(CORR)= -162.12818807 Delta=-1.48D-03 + NORM(A)= 0.10128495D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 2.8746656D-03 conv= 1.00D-05. + RLE energy= -0.2696356478 + DE(Corr)= -0.26955104 E(CORR)= -162.12754806 Delta= 6.40D-04 + NORM(A)= 0.10129234D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 6.8050023D-05 conv= 1.00D-05. + RLE energy= -0.2696365887 + DE(Corr)= -0.26963687 E(CORR)= -162.12763389 Delta=-8.58D-05 + NORM(A)= 0.10129249D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 1.4379477D-05 conv= 1.00D-05. + RLE energy= -0.2696366950 + DE(Corr)= -0.26963671 E(CORR)= -162.12763373 Delta= 1.54D-07 + NORM(A)= 0.10129250D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 4.2480200D-06 conv= 1.00D-05. + RLE energy= -0.2696366983 + DE(Corr)= -0.26963668 E(CORR)= -162.12763371 Delta= 2.75D-08 + NORM(A)= 0.10129250D+01 + CI/CC converged in 9 iterations to DelEn= 2.75D-08 Conv= 1.00D-07 ErrA1= 4.25D-06 Conv= 1.00D-05 + Largest amplitude= 2.27D-02 + Time for triples= 42.47 seconds. + T4(CCSD)= -0.33085640D-02 + T5(CCSD)= 0.97093964D-04 + CCSD(T)= -0.16213084518D+03 + Discarding MO integrals. + Leave Link 913 at Tue Apr 9 11:18:09 2019, MaxMem= 33554432 cpu: 45.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) + Virtual (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (A1G) (EG) + (T2G) (T2G) (T2G) (EG) (T1U) (T1U) (T1U) (EG) + (T2G) (T2G) (EG) (T2G) (?A) (?A) (?A) (A2U) (?A) + (?A) (?A) (A1G) (T1U) (T1U) (T1U) (EG) (T2G) (T2G) + (EG) (T2G) (A1G) (T1U) (T1U) (T1U) (?A) (?A) (?A) + (?A) (?A) (?A) (A2U) (T2G) (T2G) (T2G) (EG) (EG) + (A1G) + The electronic state is 2-A1G. + Alpha occ. eigenvalues -- -40.48087 -2.80108 -1.52005 -1.52005 -1.52005 + Alpha occ. eigenvalues -- -0.18212 + Alpha virt. eigenvalues -- 0.01844 0.01844 0.01844 0.08243 0.08243 + Alpha virt. eigenvalues -- 0.08243 0.10066 0.16997 0.16997 0.16997 + Alpha virt. eigenvalues -- 0.16997 0.16997 0.31240 0.31240 0.31240 + Alpha virt. eigenvalues -- 0.52099 0.52099 0.52099 0.52099 0.52099 + Alpha virt. eigenvalues -- 0.56367 0.56367 0.56367 0.56367 0.56367 + Alpha virt. eigenvalues -- 0.56367 0.56367 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0.00000 0.00000 + Condensed to atoms (all electrons): + 1 + 1 Na 11.000000 + Atomic-Atomic Spin Densities. + 1 + 1 Na 1.000000 + Mulliken charges and spin densities: + 1 2 + 1 Na 0.000000 1.000000 + Sum of Mulliken charges = 0.00000 1.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 Na 0.000000 1.000000 + Electronic spatial extent (au): = 27.1313 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -12.1642 YY= -12.1642 ZZ= -12.1642 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.0000 YY= 0.0000 ZZ= 0.0000 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -56.8755 YYYY= -56.8755 ZZZZ= -56.8755 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -18.9585 XXZZ= -18.9585 YYZZ= -18.9585 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 0.000000000000D+00 E-N=-3.897216816469D+02 KE= 1.618523632247D+02 + Symmetry AG KE= 1.265048896227D+02 + Symmetry B1G KE= 5.163201169107D-60 + Symmetry B2G KE= 4.057696335229D-60 + Symmetry B3G KE= 5.340343635275D-60 + Symmetry AU KE= 1.115637921711D-61 + Symmetry B1U KE= 1.178249120065D+01 + Symmetry B2U KE= 1.178249120065D+01 + Symmetry B3U KE= 1.178249120065D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1G)--O -40.480875 56.275120 + 2 (A1G)--O -2.801079 6.843644 + 3 (T1U)--O -1.520049 5.891246 + 4 (T1U)--O -1.520049 5.891246 + 5 (T1U)--O -1.520049 5.891246 + 6 (A1G)--O -0.182122 0.267362 + 7 (T1U)--V 0.018435 0.049165 + 8 (T1U)--V 0.018435 0.049165 + 9 (T1U)--V 0.018435 0.049165 + 10 (T1U)--V 0.082435 0.172964 + 11 (T1U)--V 0.082435 0.172964 + 12 (T1U)--V 0.082435 0.172964 + 13 (A1G)--V 0.100660 0.282534 + 14 (EG)--V 0.169966 0.200544 + 15 (T2G)--V 0.169966 0.200544 + 16 (T2G)--V 0.169966 0.200544 + 17 (T2G)--V 0.169966 0.200544 + 18 (EG)--V 0.169966 0.200544 + 19 (T1U)--V 0.312397 0.678432 + 20 (T1U)--V 0.312397 0.678432 + 21 (T1U)--V 0.312397 0.678432 + 22 (EG)--V 0.520985 0.652330 + 23 (T2G)--V 0.520985 0.652330 + 24 (T2G)--V 0.520985 0.652330 + 25 (EG)--V 0.520985 0.652330 + 26 (T2G)--V 0.520985 0.652330 + 27 V 0.563669 0.628687 + 28 V 0.563669 0.628687 + 29 V 0.563669 0.628687 + 30 (A2U)--V 0.563669 0.628687 + 31 V 0.563669 0.628687 + 32 V 0.563669 0.628687 + 33 V 0.563669 0.628687 + 34 (A1G)--V 0.999277 2.826458 + 35 (T1U)--V 1.715870 4.318391 + 36 (T1U)--V 1.715870 4.318391 + 37 (T1U)--V 1.715870 4.318391 + 38 (EG)--V 3.495056 5.435346 + 39 (T2G)--V 3.495056 5.435346 + 40 (T2G)--V 3.495056 5.435346 + 41 (EG)--V 3.495056 5.435346 + 42 (T2G)--V 3.495056 5.435346 + 43 (A1G)--V 4.852181 10.974772 + 44 (T1U)--V 8.381311 20.299282 + 45 (T1U)--V 8.381311 20.299282 + 46 (T1U)--V 8.381311 20.299282 + 47 V 12.485202 15.595091 + 48 V 12.485202 15.595091 + 49 V 12.485202 15.595091 + 50 V 12.485202 15.595091 + 51 V 12.485202 15.595091 + 52 V 12.485202 15.595091 + 53 (A2U)--V 12.485202 15.595091 + 54 (T2G)--V 14.693343 21.782582 + 55 (T2G)--V 14.693343 21.782582 + 56 (T2G)--V 14.693343 21.782582 + 57 (EG)--V 14.693343 21.782582 + 58 (EG)--V 14.693343 21.782582 + 59 (A1G)--V 25.270690 73.663331 + Total kinetic energy from orbitals= 1.621197249630D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 Na(23) 0.52370 619.55233 221.07167 206.66041 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 Na(23) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Tue Apr 9 11:18:09 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\Gen\Na1(2)\LOOS\09-Apr-2019\0\\ + #p ROCCSD(T,FreezeInnerNobleGasCore) GEN pop=full gfprint\\G2\\0,2\Na\ + \Version=ES64L-G09RevD.01\State=2-A1G\HF=-161.857997\MP2=-162.1234445\ + MP3=-162.1269516\PUHF=-161.857997\PMP2-0=-162.1234445\MP4SDQ=-162.1277 + 198\CCSD=-162.1276337\CCSD(T)=-162.1308452\RMSD=6.907e-09\PG=OH [O(Na1 + )]\\@ + + + HE THAT RISETH LATE MUST TROT ALL DAY. + + -- BENJAMIN FRANKLIN + Job cpu time: 0 days 0 hours 0 minutes 49.5 seconds. + File lengths (MBytes): RWF= 92 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Tue Apr 9 11:18:09 2019. diff --git a/G09/Small_core/Atoms/cvtz/run_g09.sh b/G09/Small_core/Atoms/cvtz/run_g09.sh new file mode 100755 index 0000000..f9f3a6d --- /dev/null +++ b/G09/Small_core/Atoms/cvtz/run_g09.sh @@ -0,0 +1,10 @@ +#! /bin/bash +#SBATCH -p xeonv1_mono -c 1 -n 1 -N 1 + +module load g09/d01 + +for INP in $( ls *.inp ); do + MOL=${INP%.*} + g09 ${MOL}.inp ${MOL}.out +done + diff --git a/G09/Small_core/Atoms/cvtz/slurm-44016.out b/G09/Small_core/Atoms/cvtz/slurm-44016.out new file mode 100644 index 0000000..cc20b71 --- /dev/null +++ b/G09/Small_core/Atoms/cvtz/slurm-44016.out @@ -0,0 +1,16 @@ +Error: segmentation violation + rax 0000000000000000, rbx 00000000013dc140, rcx ffffffffffffffff + rdx 0000000000008a3f, rsp 00007ffe92892698, rbp 00007ffe928926c0 + rsi 000000000000000b, rdi 0000000000008a3f, r8 00007f3460422740 + r9 0000000000000000, r10 00007ffe92892120, r11 0000000000000202 + r12 00007ffe92892bc0, r13 000000000238f520, r14 00000000013c5630 + r15 00007f344fa571c8 + --- traceback not available +Error: segmentation violation + rax 0000000000000000, rbx 00000000013dc140, rcx ffffffffffffffff + rdx 0000000000008a41, rsp 00007fffe879cf88, rbp 00007fffe879cfb0 + rsi 000000000000000b, rdi 0000000000008a41, r8 00007ffa59609740 + r9 0000000000000000, r10 00007fffe879c9e0, r11 0000000000000206 + r12 00007fffe879d4b0, r13 000000000238f520, r14 00000000013c5630 + r15 00007ffa4912e488 + --- traceback not available diff --git a/G09/Small_core/Atoms/cvtz/slurm-44018.out b/G09/Small_core/Atoms/cvtz/slurm-44018.out new file mode 100644 index 0000000..1c72032 --- /dev/null +++ b/G09/Small_core/Atoms/cvtz/slurm-44018.out @@ -0,0 +1,16 @@ +Error: segmentation violation + rax 0000000000000000, rbx 00000000013dc140, rcx ffffffffffffffff + rdx 0000000000008a8d, rsp 00007ffe9e25f0f8, rbp 00007ffe9e25f120 + rsi 000000000000000b, rdi 0000000000008a8d, r8 00007fdbe101d740 + r9 0000000000000000, r10 00007ffe9e25eb60, r11 0000000000000202 + r12 00007ffe9e25f620, r13 000000000238f520, r14 00000000013c5630 + r15 00007fdbd0413668 + --- traceback not available +Error: segmentation violation + rax 0000000000000000, rbx 00000000013dc140, rcx ffffffffffffffff + rdx 0000000000008a8f, rsp 00007ffdbaadbe38, rbp 00007ffdbaadbe60 + rsi 000000000000000b, rdi 0000000000008a8f, r8 00007fa39bbfd740 + r9 0000000000000000, r10 00007ffdbaadb8a0, r11 0000000000000202 + r12 00007ffdbaadc360, r13 000000000238f520, r14 00000000013c5630 + r15 00007fa38b2321a8 + --- traceback not available diff --git a/G09/Small_core/Atoms/cvtz/slurm-44025.out b/G09/Small_core/Atoms/cvtz/slurm-44025.out new file mode 100644 index 0000000..e69de29 diff --git a/G09/Small_core/Molecules/avqz/C2H6.out b/G09/Small_core/Molecules/avqz/C2H6.out index 23df679..7bc2f20 100644 --- a/G09/Small_core/Molecules/avqz/C2H6.out +++ b/G09/Small_core/Molecules/avqz/C2H6.out @@ -752,3 +752,97950 @@ JobTyp=2 Pass 1: I= 1 to 9. Complete sort for first half transformation. First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1292658332D-01 E2= -0.4245542392D-01 + alpha-beta T2 = 0.9362042968D-01 E2= -0.3676983519D+00 + beta-beta T2 = 0.1292658332D-01 E2= -0.4245542392D-01 + ANorm= 0.1058051793D+01 + E2 = -0.4526091998D+00 EUMP2 = -0.79717506670411D+02 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.79264897471D+02 E(PMP2)= -0.79717506670D+02 + Leave Link 804 at Fri Apr 5 20:51:28 2019, MaxMem= 33554432 cpu: 762.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Would need an additional 5639811847 words for in-memory AO integral storage. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFJK 3 times, MxPair= 78 + NAB= 81 NAA= 36 NBB= 36 NumPrc= 1. + DD1Dir: Pass 1 NRAB= 39 NRAA= 0 NRBB= 0 NR= 78. + FoFJK: IHMeth= 1 ICntrl= 200 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 990000000 NMat= 78 IRICut= 97 DoRegI=T DoRafI=T ISym2E=-1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 200 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 78 NMatS0= 0 NMatT0= 39 NMatD0= 78 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + DD1Dir: Pass 2 NRAB= 39 NRAA= 0 NRBB= 0 NR= 78. + DD1Dir: Pass 3 NRAB= 3 NRAA= 36 NRBB= 36 NR= 78. + DD1Dir will call FoFJK 3 times, MxPair= 78 + NAB= 81 NAA= 36 NBB= 36 NumPrc= 1. + DD1Dir: Pass 1 NRAB= 39 NRAA= 0 NRBB= 0 NR= 78. + DD1Dir: Pass 2 NRAB= 39 NRAA= 0 NRBB= 0 NR= 78. + DD1Dir: Pass 3 NRAB= 3 NRAA= 36 NRBB= 36 NR= 78. + MP4(R+Q)= 0.36322196D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 9.4772312D-02 conv= 1.00D-05. + RLE energy= -0.4433177380 + E3= -0.26835996D-01 EROMP3= -0.79744342666D+02 + E4(SDQ)= -0.19178698D-02 ROMP4(SDQ)= -0.79746260536D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.44312300 E(Corr)= -79.708020470 + NORM(A)= 0.10549371D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFJK 3 times, MxPair= 78 + NAB= 81 NAA= 36 NBB= 36 NumPrc= 1. + DD1Dir: Pass 1 NRAB= 39 NRAA= 0 NRBB= 0 NR= 78. + DD1Dir: Pass 2 NRAB= 39 NRAA= 0 NRBB= 0 NR= 78. + DD1Dir: Pass 3 NRAB= 3 NRAA= 36 NRBB= 36 NR= 78. + Norm of the A-vectors is 4.4029832D-01 conv= 1.00D-05. + RLE energy= -0.4497300928 + DE(Corr)= -0.46940158 E(CORR)= -79.734299053 Delta=-2.63D-02 + NORM(A)= 0.10570059D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFJK 3 times, MxPair= 78 + NAB= 81 NAA= 36 NBB= 36 NumPrc= 1. + DD1Dir: Pass 1 NRAB= 39 NRAA= 0 NRBB= 0 NR= 78. + DD1Dir: Pass 2 NRAB= 39 NRAA= 0 NRBB= 0 NR= 78. + DD1Dir: Pass 3 NRAB= 3 NRAA= 36 NRBB= 36 NR= 78. + Norm of the A-vectors is 3.5963040D-01 conv= 1.00D-05. + RLE energy= -0.4660374619 + DE(Corr)= -0.47168539 E(CORR)= -79.736582865 Delta=-2.28D-03 + NORM(A)= 0.10631441D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFJK 3 times, MxPair= 78 + NAB= 81 NAA= 36 NBB= 36 NumPrc= 1. + DD1Dir: Pass 1 NRAB= 39 NRAA= 0 NRBB= 0 NR= 78. + DD1Dir: Pass 2 NRAB= 39 NRAA= 0 NRBB= 0 NR= 78. + DD1Dir: Pass 3 NRAB= 3 NRAA= 36 NRBB= 36 NR= 78. + Norm of the A-vectors is 1.8728094D-01 conv= 1.00D-05. + RLE energy= -0.4813398821 + DE(Corr)= -0.47619643 E(CORR)= -79.741093899 Delta=-4.51D-03 + NORM(A)= 0.10705031D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFJK 3 times, MxPair= 78 + NAB= 81 NAA= 36 NBB= 36 NumPrc= 1. + DD1Dir: Pass 1 NRAB= 39 NRAA= 0 NRBB= 0 NR= 78. + DD1Dir: Pass 2 NRAB= 39 NRAA= 0 NRBB= 0 NR= 78. + DD1Dir: Pass 3 NRAB= 3 NRAA= 36 NRBB= 36 NR= 78. + Norm of the A-vectors is 9.3975930D-03 conv= 1.00D-05. + RLE energy= -0.4822345211 + DE(Corr)= -0.48124174 E(CORR)= -79.746139212 Delta=-5.05D-03 + NORM(A)= 0.10710210D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFJK 3 times, MxPair= 78 + NAB= 81 NAA= 36 NBB= 36 NumPrc= 1. + DD1Dir: Pass 1 NRAB= 39 NRAA= 0 NRBB= 0 NR= 78. + DD1Dir: Pass 2 NRAB= 39 NRAA= 0 NRBB= 0 NR= 78. + DD1Dir: Pass 3 NRAB= 3 NRAA= 36 NRBB= 36 NR= 78. + Norm of the A-vectors is 1.2119305D-02 conv= 1.00D-05. + RLE energy= -0.4812072001 + DE(Corr)= -0.48152515 E(CORR)= -79.746422618 Delta=-2.83D-04 + NORM(A)= 0.10705112D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFJK 3 times, MxPair= 78 + NAB= 81 NAA= 36 NBB= 36 NumPrc= 1. + DD1Dir: Pass 1 NRAB= 39 NRAA= 0 NRBB= 0 NR= 78. + DD1Dir: Pass 2 NRAB= 39 NRAA= 0 NRBB= 0 NR= 78. + DD1Dir: Pass 3 NRAB= 3 NRAA= 36 NRBB= 36 NR= 78. + Norm of the A-vectors is 7.3477406D-04 conv= 1.00D-05. + RLE energy= -0.4812082784 + DE(Corr)= -0.48120673 E(CORR)= -79.746104202 Delta= 3.18D-04 + NORM(A)= 0.10705140D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFJK 3 times, MxPair= 78 + NAB= 81 NAA= 36 NBB= 36 NumPrc= 1. + DD1Dir: Pass 1 NRAB= 39 NRAA= 0 NRBB= 0 NR= 78. + DD1Dir: Pass 2 NRAB= 39 NRAA= 0 NRBB= 0 NR= 78. + DD1Dir: Pass 3 NRAB= 3 NRAA= 36 NRBB= 36 NR= 78. + Norm of the A-vectors is 2.5986978D-04 conv= 1.00D-05. + RLE energy= -0.4812087670 + DE(Corr)= -0.48120944 E(CORR)= -79.746106915 Delta=-2.71D-06 + NORM(A)= 0.10705130D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFJK 3 times, MxPair= 78 + NAB= 81 NAA= 36 NBB= 36 NumPrc= 1. + DD1Dir: Pass 1 NRAB= 39 NRAA= 0 NRBB= 0 NR= 78. + DD1Dir: Pass 2 NRAB= 39 NRAA= 0 NRBB= 0 NR= 78. + DD1Dir: Pass 3 NRAB= 3 NRAA= 36 NRBB= 36 NR= 78. + Norm of the A-vectors is 8.1249556D-05 conv= 1.00D-05. + RLE energy= -0.4812085274 + DE(Corr)= -0.48120853 E(CORR)= -79.746106003 Delta= 9.12D-07 + NORM(A)= 0.10705129D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFJK 3 times, MxPair= 78 + NAB= 81 NAA= 36 NBB= 36 NumPrc= 1. + DD1Dir: Pass 1 NRAB= 39 NRAA= 0 NRBB= 0 NR= 78. + DD1Dir: Pass 2 NRAB= 39 NRAA= 0 NRBB= 0 NR= 78. + DD1Dir: Pass 3 NRAB= 3 NRAA= 36 NRBB= 36 NR= 78. + Norm of the A-vectors is 1.8962779D-05 conv= 1.00D-05. + RLE energy= -0.4812085569 + DE(Corr)= -0.48120851 E(CORR)= -79.746105979 Delta= 2.44D-08 + NORM(A)= 0.10705129D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFJK 3 times, MxPair= 78 + NAB= 81 NAA= 36 NBB= 36 NumPrc= 1. + DD1Dir: Pass 1 NRAB= 39 NRAA= 0 NRBB= 0 NR= 78. + DD1Dir: Pass 2 NRAB= 39 NRAA= 0 NRBB= 0 NR= 78. + DD1Dir: Pass 3 NRAB= 3 NRAA= 36 NRBB= 36 NR= 78. + Norm of the A-vectors is 6.7304430D-06 conv= 1.00D-05. + RLE energy= -0.4812085250 + DE(Corr)= -0.48120854 E(CORR)= -79.746106008 Delta=-2.91D-08 + NORM(A)= 0.10705129D+01 + CI/CC converged in 11 iterations to DelEn=-2.91D-08 Conv= 1.00D-07 ErrA1= 6.73D-06 Conv= 1.00D-05 + Largest amplitude= 2.56D-02 + Time for triples= 17181.48 seconds. + T4(CCSD)= -0.16035247D-01 + T5(CCSD)= 0.45409365D-03 + CCSD(T)= -0.79761687161D+02 + Discarding MO integrals. + Leave Link 913 at Sat Apr 6 09:45:18 2019, MaxMem= 33554432 cpu: 30022.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1G) (A2U) (A1G) (A2U) (EU) (EU) (A1G) (EG) (EG) + Virtual (A1G) (A2U) (EU) (EU) (EG) (EG) (A1G) (EG) (EG) + (A2U) (EU) (EU) (A1G) (A2U) (EG) (EG) (EU) (EU) + (EU) (EU) (A1G) (A2U) (A1U) (A2U) (EG) (EG) (EU) + (EU) (A1G) (EG) (EG) (A2G) (A1G) (EG) (EG) (A1G) + (A2U) (EG) (EG) (EU) (EU) (EG) (EG) (A2U) (EU) + (EU) (EU) (EU) (A2U) (EU) (EU) (A1G) (EG) (EG) + (EU) (EU) (A2U) (A1U) (A1G) (EU) (EU) (EG) (EG) + (A2U) (A2G) (A1G) (A2U) (EG) (EG) (A1U) (A1G) + (EG) (EG) (EU) (EU) (EU) (EU) (A2U) (EG) (EG) + (EU) (EU) (A1G) (EG) (EG) (A2U) (A2G) (EG) (EG) + (EU) (EU) (EU) (EU) (EG) (EG) (A1G) (A2U) (A1G) + (A1U) (EG) (EG) (A2U) (A1G) (EG) (EG) (EU) (EU) + (A2U) (EU) (EU) (A2G) (A2U) (A1G) (EG) (EG) (EU) + (EU) (A1U) (EG) (EG) (A1G) (A2G) (EU) (EU) (A2U) + (EU) (EU) (EG) (EG) (A1G) (EU) (EU) (A2U) (EG) + (EG) (EU) (EU) (EG) (EG) (A1G) (EU) (EU) (EG) + (EG) (A1G) (A1U) (EU) (EU) (A2G) (A2U) (EU) (EU) + (EG) (EG) (EU) (EU) (A1U) (EG) (EG) (A2U) (EG) + (EG) (A2G) (EG) (EG) (A1G) (A2U) (A1G) (EU) (EU) + (A1U) (A2U) (A2U) (A1G) (EG) (EG) (A2G) (EU) (EU) + (A1G) (EU) (EU) (A2U) (EU) (EU) (A1U) (EG) (EG) + (A1G) (EG) (EG) (EU) (EU) (A2U) (EG) (EG) (EG) + (EG) (A2G) (EU) (EU) (EG) (EG) (A2U) (A1U) (A1G) + (EU) (EU) (A2G) (EG) (EG) (EU) (EU) (A1G) (EG) + (EG) (A1G) (EU) (EU) (A2U) (EG) (EG) (A1G) (A2U) + (EU) (EU) (A2U) (EG) (EG) (EU) (EU) (A1U) (EG) + (EG) (EU) (EU) (A2G) (A1G) (A1U) (EU) (EU) (A2U) + (EG) (EG) (EU) (EU) (A2U) (A2U) (EG) (EG) (A1G) + (A1G) (EG) (EG) (EU) (EU) (A1G) (EU) (EU) (EG) + (EG) (A2U) (EU) (EU) (EG) (EG) (A2G) (EU) (EU) + (EG) (EG) (A1G) (A2U) (A1U) (EG) (EG) (A1G) (A2U) + (EU) (EU) (A2G) (EG) (EG) (EU) (EU) (A1U) (A2U) + (EG) (EG) (A2G) (EU) (EU) (A1G) (A1G) (EG) (EG) + (A2U) (EU) (EU) (EG) (EG) (A1G) (A1U) (A1U) (A2G) + (EU) (EU) (EU) (EU) (EG) (EG) (A2U) (EG) (EG) + (A2G) (EU) (EU) (A2U) (A1G) (EU) (EU) (A1U) (A1G) + (EG) (EG) (EU) (EU) (A1G) (EG) (EG) (EG) (EG) + (EU) (EU) (A2U) (A2U) (EG) (EG) (A1G) (A2G) (EU) + (EU) (EU) (EU) (A2U) (EG) (EG) (A1G) (EU) (EU) + (A2U) (EG) (EG) (EU) (EU) (A2U) (EG) (EG) (EU) + (EU) (A1G) (EG) (EG) (A1U) (EG) (EG) (A2G) (EU) + (EU) (A1U) (A2U) (A1G) (EG) (EG) (EU) (EU) (A1G) + (EG) (EG) (EU) (EU) (A2U) (A2G) (A1G) (EU) (EU) + (EG) (EG) (A2U) (A1G) (EG) (EG) (A1U) (EU) (EU) + (EU) (EU) (EG) (EG) (A2G) (A2U) (EU) (EU) (EG) + (EG) (A2U) (A1G) (EG) (EG) (EU) (EU) (A2U) (A1G) + (EG) (EG) (A1U) (EU) (EU) (A2G) (EG) (EG) (EU) + (EU) (A1G) (A2U) (A2U) (A1G) + The electronic state is 1-A1G. + Alpha occ. eigenvalues -- -11.21243 -11.21183 -1.01547 -0.84044 -0.59474 + Alpha occ. eigenvalues -- -0.59474 -0.50968 -0.48589 -0.48589 + Alpha virt. eigenvalues -- 0.02870 0.03797 0.03886 0.03886 0.06178 + Alpha virt. eigenvalues -- 0.06178 0.08743 0.09982 0.09982 0.10792 + Alpha virt. eigenvalues -- 0.12522 0.12522 0.12609 0.15851 0.19209 + Alpha virt. eigenvalues -- 0.19209 0.20695 0.20695 0.24384 0.24384 + Alpha virt. eigenvalues -- 0.24447 0.26136 0.26216 0.26875 0.26904 + Alpha virt. eigenvalues -- 0.26904 0.30344 0.30344 0.31093 0.32431 + Alpha virt. eigenvalues -- 0.32431 0.32735 0.33854 0.33984 0.33984 + Alpha virt. eigenvalues -- 0.34365 0.35569 0.37542 0.37542 0.37986 + Alpha virt. eigenvalues -- 0.37986 0.40734 0.40734 0.41236 0.42991 + Alpha virt. eigenvalues -- 0.42991 0.46203 0.46203 0.46551 0.54255 + Alpha virt. eigenvalues -- 0.54255 0.54974 0.59718 0.59718 0.61614 + Alpha virt. eigenvalues -- 0.61614 0.63188 0.64250 0.64868 0.66528 + Alpha virt. eigenvalues -- 0.66528 0.70760 0.70760 0.72274 0.73124 + Alpha virt. eigenvalues -- 0.74373 0.74577 0.75857 0.75857 0.76853 + Alpha virt. eigenvalues -- 0.78135 0.78425 0.78425 0.78768 0.78768 + Alpha virt. eigenvalues -- 0.85283 0.85283 0.85840 0.86510 0.86510 + Alpha virt. eigenvalues -- 0.90140 0.90140 0.90348 0.92014 0.92014 + Alpha virt. eigenvalues -- 0.92342 0.96358 0.97514 0.97514 0.98271 + Alpha virt. eigenvalues -- 0.98271 0.98951 0.98951 1.05803 1.05803 + Alpha virt. eigenvalues -- 1.07243 1.11769 1.13797 1.16556 1.17276 + Alpha virt. eigenvalues -- 1.17276 1.18218 1.21104 1.21533 1.21533 + Alpha virt. eigenvalues -- 1.22627 1.22627 1.26078 1.26245 1.26245 + Alpha virt. eigenvalues -- 1.27468 1.31405 1.31828 1.36041 1.36041 + Alpha virt. eigenvalues -- 1.41058 1.41058 1.44419 1.51124 1.51124 + Alpha virt. eigenvalues -- 1.51892 1.55025 1.55160 1.55160 1.58162 + Alpha virt. eigenvalues -- 1.60174 1.60174 1.66565 1.66565 1.66920 + Alpha virt. eigenvalues -- 1.68974 1.68974 1.77004 1.78514 1.78514 + Alpha virt. eigenvalues -- 1.84303 1.84303 1.85536 1.85536 1.92400 + Alpha virt. eigenvalues -- 1.93643 1.93643 1.96958 1.96958 1.98130 + Alpha virt. eigenvalues -- 1.99869 2.00488 2.00488 2.01320 2.02230 + Alpha virt. eigenvalues -- 2.03047 2.03047 2.04405 2.04405 2.06566 + Alpha virt. eigenvalues -- 2.06566 2.07073 2.07656 2.07656 2.09811 + Alpha virt. eigenvalues -- 2.14032 2.14032 2.15748 2.18367 2.18367 + Alpha virt. eigenvalues -- 2.21003 2.22130 2.24106 2.26159 2.26159 + Alpha virt. eigenvalues -- 2.26715 2.30384 2.32841 2.34423 2.35091 + Alpha virt. eigenvalues -- 2.35091 2.35503 2.36571 2.36571 2.42443 + Alpha virt. eigenvalues -- 2.43179 2.43179 2.44129 2.49536 2.49536 + Alpha virt. eigenvalues -- 2.52142 2.52286 2.52286 2.55394 2.62058 + Alpha virt. eigenvalues -- 2.62058 2.72324 2.72324 2.75663 2.81421 + Alpha virt. eigenvalues -- 2.81421 2.82581 2.82581 2.84251 2.85662 + Alpha virt. eigenvalues -- 2.85662 2.89322 2.89322 2.90149 2.93170 + Alpha virt. eigenvalues -- 2.94631 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0.00000 + 377 13F 0 0.00002 0.00001 0.00001 0.00000 + 378 13F+1 0.00003 0.00002 0.00002 0.00000 + 379 13F-1 0.00001 0.00001 0.00001 0.00000 + 380 13F+2 0.00001 0.00001 0.00001 0.00000 + 381 13F-2 0.00003 0.00002 0.00002 0.00000 + 382 13F+3 0.00005 0.00003 0.00003 0.00000 + 383 13F-3 0.00003 0.00002 0.00002 0.00000 + 384 14F 0 0.00000 0.00000 0.00000 0.00000 + 385 14F+1 0.00018 0.00009 0.00009 0.00000 + 386 14F-1 0.00006 0.00003 0.00003 0.00000 + 387 14F+2 0.00000 0.00000 0.00000 0.00000 + 388 14F-2 0.00004 0.00002 0.00002 0.00000 + 389 14F+3 -0.00028 -0.00014 -0.00014 0.00000 + 390 14F-3 0.00001 0.00001 0.00001 0.00000 + 391 8 H 1S 0.06920 0.03460 0.03460 0.00000 + 392 2S 0.30674 0.15337 0.15337 0.00000 + 393 3S 0.33424 0.16712 0.16712 0.00000 + 394 4S -0.00870 -0.00435 -0.00435 0.00000 + 395 5S -0.00157 -0.00078 -0.00078 0.00000 + 396 6PX 0.00104 0.00052 0.00052 0.00000 + 397 6PY 0.00051 0.00025 0.00025 0.00000 + 398 6PZ 0.00038 0.00019 0.00019 0.00000 + 399 7PX 0.00603 0.00301 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-0.00007 0.00000 + 423 13F 0 0.00002 0.00001 0.00001 0.00000 + 424 13F+1 0.00003 0.00002 0.00002 0.00000 + 425 13F-1 0.00001 0.00001 0.00001 0.00000 + 426 13F+2 0.00001 0.00001 0.00001 0.00000 + 427 13F-2 0.00003 0.00002 0.00002 0.00000 + 428 13F+3 0.00005 0.00003 0.00003 0.00000 + 429 13F-3 0.00003 0.00002 0.00002 0.00000 + 430 14F 0 0.00000 0.00000 0.00000 0.00000 + 431 14F+1 0.00018 0.00009 0.00009 0.00000 + 432 14F-1 0.00006 0.00003 0.00003 0.00000 + 433 14F+2 0.00000 0.00000 0.00000 0.00000 + 434 14F-2 0.00004 0.00002 0.00002 0.00000 + 435 14F+3 -0.00028 -0.00014 -0.00014 0.00000 + 436 14F-3 0.00001 0.00001 0.00001 0.00000 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 C 5.234860 0.360932 0.411223 0.411223 0.411223 -0.029841 + 2 C 0.360932 5.234860 -0.029841 -0.029841 -0.029841 0.411223 + 3 H 0.411223 -0.029841 0.367317 0.001789 0.001789 0.004498 + 4 H 0.411223 -0.029841 0.001789 0.367317 0.001789 -0.001710 + 5 H 0.411223 -0.029841 0.001789 0.001789 0.367317 -0.001710 + 6 H -0.029841 0.411223 0.004498 -0.001710 -0.001710 0.367317 + 7 H -0.029841 0.411223 -0.001710 -0.001710 0.004498 0.001789 + 8 H -0.029841 0.411223 -0.001710 0.004498 -0.001710 0.001789 + 7 8 + 1 C -0.029841 -0.029841 + 2 C 0.411223 0.411223 + 3 H -0.001710 -0.001710 + 4 H -0.001710 0.004498 + 5 H 0.004498 -0.001710 + 6 H 0.001789 0.001789 + 7 H 0.367317 0.001789 + 8 H 0.001789 0.367317 + Atomic-Atomic Spin Densities. + 1 2 3 4 5 6 + 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 7 8 + 1 C 0.000000 0.000000 + 2 C 0.000000 0.000000 + 3 H 0.000000 0.000000 + 4 H 0.000000 0.000000 + 5 H 0.000000 0.000000 + 6 H 0.000000 0.000000 + 7 H 0.000000 0.000000 + 8 H 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 C -0.739938 0.000000 + 2 C -0.739938 0.000000 + 3 H 0.246646 0.000000 + 4 H 0.246646 0.000000 + 5 H 0.246646 0.000000 + 6 H 0.246646 0.000000 + 7 H 0.246646 0.000000 + 8 H 0.246646 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 C 0.000000 0.000000 + 2 C 0.000000 0.000000 + Electronic spatial extent (au): = 110.2711 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -14.9520 YY= -14.9520 ZZ= -15.6746 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.2409 YY= 0.2409 ZZ= -0.4817 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -29.7554 YYYY= -29.7554 ZZZZ= -96.0280 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 1.4449 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -9.9185 XXZZ= -19.9018 YYZZ= -19.9018 + XXYZ= -1.4449 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 4.214222410300D+01 E-N=-2.680607310528D+02 KE= 7.914870197142D+01 + Symmetry AG KE= 3.901385452852D+01 + Symmetry BG KE= 2.056796337786D+00 + Symmetry AU KE= 1.785882316738D+00 + Symmetry BU KE= 3.629216878838D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1G)--O -11.212433 16.018595 + 2 (A2U)--O -11.211834 16.026065 + 3 (A1G)--O -1.015466 1.258414 + 4 (A2U)--O -0.840436 1.227078 + 5 (EU)--O -0.594744 0.892941 + 6 (EU)--O -0.594744 0.892941 + 7 (A1G)--O -0.509676 1.201520 + 8 (EG)--O -0.485886 1.028398 + 9 (EG)--O -0.485886 1.028398 + 10 (A1G)--V 0.028700 0.055040 + 11 (A2U)--V 0.037972 0.051495 + 12 (EU)--V 0.038861 0.047364 + 13 (EU)--V 0.038861 0.047364 + 14 (EG)--V 0.061781 0.067715 + 15 (EG)--V 0.061781 0.067715 + 16 (A1G)--V 0.087430 0.096155 + 17 (EG)--V 0.099825 0.106419 + 18 (EG)--V 0.099825 0.106419 + 19 (A2U)--V 0.107922 0.139127 + 20 (EU)--V 0.125223 0.164632 + 21 (EU)--V 0.125223 0.164632 + 22 (A1G)--V 0.126092 0.242485 + 23 (A2U)--V 0.158509 0.236391 + 24 (EG)--V 0.192093 0.268590 + 25 (EG)--V 0.192093 0.268590 + 26 (EU)--V 0.206950 0.272846 + 27 (EU)--V 0.206950 0.272846 + 28 (EU)--V 0.243842 0.255685 + 29 (EU)--V 0.243842 0.255685 + 30 (A1G)--V 0.244466 0.324048 + 31 (A2U)--V 0.261364 0.277516 + 32 (A1U)--V 0.262159 0.266215 + 33 (A2U)--V 0.268751 0.386304 + 34 (EG)--V 0.269043 0.324460 + 35 (EG)--V 0.269043 0.324460 + 36 (EU)--V 0.303439 0.396369 + 37 (EU)--V 0.303439 0.396369 + 38 (A1G)--V 0.310934 0.393650 + 39 (EG)--V 0.324312 0.328265 + 40 (EG)--V 0.324312 0.328265 + 41 (A2G)--V 0.327351 0.330235 + 42 (A1G)--V 0.338544 0.543811 + 43 (EG)--V 0.339837 0.344721 + 44 (EG)--V 0.339837 0.344721 + 45 (A1G)--V 0.343649 0.346291 + 46 (A2U)--V 0.355689 0.586063 + 47 (EG)--V 0.375415 0.380491 + 48 (EG)--V 0.375415 0.380491 + 49 (EU)--V 0.379857 0.699902 + 50 (EU)--V 0.379857 0.699902 + 51 (EG)--V 0.407342 0.697001 + 52 (EG)--V 0.407342 0.697001 + 53 (A2U)--V 0.412356 0.507351 + 54 (EU)--V 0.429908 0.445605 + 55 (EU)--V 0.429908 0.445605 + 56 (EU)--V 0.462025 0.491397 + 57 (EU)--V 0.462025 0.491397 + 58 (A2U)--V 0.465507 1.075302 + 59 (EU)--V 0.542549 0.668186 + 60 (EU)--V 0.542549 0.668186 + 61 (A1G)--V 0.549736 0.738907 + 62 (EG)--V 0.597177 0.795278 + 63 (EG)--V 0.597177 0.795278 + 64 (EU)--V 0.616144 0.720009 + 65 (EU)--V 0.616144 0.720009 + 66 (A2U)--V 0.631880 0.947641 + 67 (A1U)--V 0.642501 0.675369 + 68 (A1G)--V 0.648683 1.013813 + 69 (EU)--V 0.665276 0.994673 + 70 (EU)--V 0.665276 0.994673 + 71 (EG)--V 0.707601 0.777638 + 72 (EG)--V 0.707601 0.777638 + 73 (A2U)--V 0.722741 1.115144 + 74 (A2G)--V 0.731240 0.764169 + 75 (A1G)--V 0.743729 1.088059 + 76 (A2U)--V 0.745767 1.557118 + 77 (EG)--V 0.758573 0.863234 + 78 (EG)--V 0.758573 0.863234 + 79 (A1U)--V 0.768528 0.777210 + 80 (A1G)--V 0.781348 0.803354 + 81 (EG)--V 0.784248 1.248823 + 82 (EG)--V 0.784248 1.248823 + 83 (EU)--V 0.787682 0.925647 + 84 (EU)--V 0.787682 0.925647 + 85 (EU)--V 0.852835 0.872608 + 86 (EU)--V 0.852835 0.872608 + 87 (A2U)--V 0.858405 1.072204 + 88 (EG)--V 0.865096 0.898212 + 89 (EG)--V 0.865096 0.898212 + 90 (EU)--V 0.901397 1.009814 + 91 (EU)--V 0.901397 1.009814 + 92 (A1G)--V 0.903477 0.919543 + 93 (EG)--V 0.920136 0.945092 + 94 (EG)--V 0.920136 0.945092 + 95 (A2U)--V 0.923420 0.956326 + 96 (A2G)--V 0.963577 0.969106 + 97 (EG)--V 0.975141 1.007793 + 98 (EG)--V 0.975141 1.007793 + 99 (EU)--V 0.982706 1.121393 + 100 (EU)--V 0.982706 1.121393 + 101 (EU)--V 0.989512 1.052866 + 102 (EU)--V 0.989512 1.052866 + 103 (EG)--V 1.058035 1.111761 + 104 (EG)--V 1.058035 1.111761 + 105 (A1G)--V 1.072429 1.378451 + 106 (A2U)--V 1.117689 1.296068 + 107 (A1G)--V 1.137972 1.436544 + 108 (A1U)--V 1.165559 1.226497 + 109 (EG)--V 1.172765 1.481823 + 110 (EG)--V 1.172765 1.481823 + 111 (A2U)--V 1.182178 1.462824 + 112 (A1G)--V 1.211038 1.515763 + 113 (EG)--V 1.215335 1.414575 + 114 (EG)--V 1.215335 1.414575 + 115 (EU)--V 1.226268 1.505093 + 116 (EU)--V 1.226268 1.505093 + 117 (A2U)--V 1.260785 1.692862 + 118 (EU)--V 1.262449 1.576618 + 119 (EU)--V 1.262449 1.576618 + 120 (A2G)--V 1.274683 1.352188 + 121 (A2U)--V 1.314053 1.920457 + 122 (A1G)--V 1.318283 1.461653 + 123 (EG)--V 1.360409 1.501474 + 124 (EG)--V 1.360409 1.501474 + 125 (EU)--V 1.410579 1.541022 + 126 (EU)--V 1.410579 1.541022 + 127 (A1U)--V 1.444186 1.523851 + 128 (EG)--V 1.511242 1.976803 + 129 (EG)--V 1.511242 1.976803 + 130 (A1G)--V 1.518922 2.067558 + 131 (A2G)--V 1.550249 1.605572 + 132 (EU)--V 1.551604 1.786624 + 133 (EU)--V 1.551604 1.786624 + 134 (A2U)--V 1.581615 2.023672 + 135 (EU)--V 1.601739 1.811829 + 136 (EU)--V 1.601739 1.811829 + 137 (EG)--V 1.665647 1.814742 + 138 (EG)--V 1.665647 1.814742 + 139 (A1G)--V 1.669197 1.781780 + 140 (EU)--V 1.689739 1.768672 + 141 (EU)--V 1.689739 1.768672 + 142 (A2U)--V 1.770038 1.858063 + 143 (EG)--V 1.785137 1.893653 + 144 (EG)--V 1.785137 1.893653 + 145 (EU)--V 1.843026 1.940316 + 146 (EU)--V 1.843026 1.940316 + 147 (EG)--V 1.855358 2.034852 + 148 (EG)--V 1.855358 2.034852 + 149 (A1G)--V 1.924005 2.031871 + 150 (EU)--V 1.936429 2.056201 + 151 (EU)--V 1.936429 2.056201 + 152 (EG)--V 1.969585 2.045366 + 153 (EG)--V 1.969585 2.045366 + 154 (A1G)--V 1.981299 2.357863 + 155 (A1U)--V 1.998693 2.028170 + 156 (EU)--V 2.004885 2.250334 + 157 (EU)--V 2.004885 2.250334 + 158 (A2G)--V 2.013196 2.051368 + 159 (A2U)--V 2.022297 2.332715 + 160 (EU)--V 2.030470 2.100870 + 161 (EU)--V 2.030470 2.100870 + 162 (EG)--V 2.044054 2.102112 + 163 (EG)--V 2.044054 2.102112 + 164 (EU)--V 2.065659 2.257319 + 165 (EU)--V 2.065659 2.257319 + 166 (A1U)--V 2.070732 2.111813 + 167 (EG)--V 2.076563 2.261184 + 168 (EG)--V 2.076563 2.261184 + 169 (A2U)--V 2.098107 2.395316 + 170 (EG)--V 2.140319 2.261197 + 171 (EG)--V 2.140319 2.261197 + 172 (A2G)--V 2.157477 2.259947 + 173 (EG)--V 2.183665 2.475239 + 174 (EG)--V 2.183665 2.475239 + 175 (A1G)--V 2.210032 2.544604 + 176 (A2U)--V 2.221296 2.393025 + 177 (A1G)--V 2.241063 2.583609 + 178 (EU)--V 2.261590 2.390217 + 179 (EU)--V 2.261590 2.390217 + 180 (A1U)--V 2.267149 2.420798 + 181 (A2U)--V 2.303843 2.768231 + 182 (A2U)--V 2.328412 2.734805 + 183 (A1G)--V 2.344231 2.833759 + 184 (EG)--V 2.350914 2.627952 + 185 (EG)--V 2.350914 2.627952 + 186 (A2G)--V 2.355026 2.384226 + 187 (EU)--V 2.365708 2.903575 + 188 (EU)--V 2.365708 2.903575 + 189 (A1G)--V 2.424431 2.840985 + 190 (EU)--V 2.431786 2.699584 + 191 (EU)--V 2.431786 2.699584 + 192 (A2U)--V 2.441289 2.861148 + 193 (EU)--V 2.495362 2.778239 + 194 (EU)--V 2.495362 2.778239 + 195 (A1U)--V 2.521421 2.623381 + 196 (EG)--V 2.522860 2.698885 + 197 (EG)--V 2.522860 2.698885 + 198 (A1G)--V 2.553940 2.811391 + 199 (EG)--V 2.620583 2.873408 + 200 (EG)--V 2.620583 2.873408 + 201 (EU)--V 2.723244 2.916436 + 202 (EU)--V 2.723244 2.916436 + 203 (A2U)--V 2.756630 2.917722 + 204 (EG)--V 2.814210 3.388983 + 205 (EG)--V 2.814210 3.388983 + 206 (EG)--V 2.825814 3.028217 + 207 (EG)--V 2.825814 3.028217 + 208 (A2G)--V 2.842513 3.026203 + 209 (EU)--V 2.856618 3.327228 + 210 (EU)--V 2.856618 3.327228 + 211 (EG)--V 2.893218 3.132288 + 212 (EG)--V 2.893218 3.132288 + 213 (A2U)--V 2.901493 3.397583 + 214 (A1U)--V 2.931703 3.083296 + 215 (A1G)--V 2.946306 3.694530 + 216 (EU)--V 2.992104 3.277144 + 217 (EU)--V 2.992104 3.277144 + 218 (A2G)--V 3.018628 3.160836 + 219 (EG)--V 3.039843 3.270976 + 220 (EG)--V 3.039843 3.270976 + 221 (EU)--V 3.073909 3.275807 + 222 (EU)--V 3.073909 3.275807 + 223 (A1G)--V 3.095189 3.542013 + 224 (EG)--V 3.200551 3.409087 + 225 (EG)--V 3.200551 3.409087 + 226 (A1G)--V 3.271154 4.170528 + 227 (EU)--V 3.289950 3.532110 + 228 (EU)--V 3.289950 3.532110 + 229 (A2U)--V 3.293639 3.620113 + 230 (EG)--V 3.303335 3.588705 + 231 (EG)--V 3.303335 3.588705 + 232 (A1G)--V 3.337696 3.941294 + 233 (A2U)--V 3.340006 3.897455 + 234 (EU)--V 3.393582 3.658668 + 235 (EU)--V 3.393582 3.658668 + 236 (A2U)--V 3.516756 3.726074 + 237 (EG)--V 3.541985 3.833681 + 238 (EG)--V 3.541985 3.833681 + 239 (EU)--V 3.613242 3.815194 + 240 (EU)--V 3.613242 3.815194 + 241 (A1U)--V 3.674941 3.825763 + 242 (EG)--V 3.723170 3.923286 + 243 (EG)--V 3.723170 3.923286 + 244 (EU)--V 3.760281 4.141397 + 245 (EU)--V 3.760281 4.141397 + 246 (A2G)--V 3.774656 3.981958 + 247 (A1G)--V 3.860433 4.360622 + 248 (A1U)--V 3.868465 4.066085 + 249 (EU)--V 3.977697 4.197306 + 250 (EU)--V 3.977697 4.197306 + 251 (A2U)--V 3.990538 4.621688 + 252 (EG)--V 3.992248 4.194141 + 253 (EG)--V 3.992248 4.194141 + 254 (EU)--V 4.017025 4.442881 + 255 (EU)--V 4.017025 4.442881 + 256 (A2U)--V 4.067324 4.403920 + 257 (A2U)--V 4.087233 4.693686 + 258 (EG)--V 4.095085 4.555404 + 259 (EG)--V 4.095085 4.555404 + 260 (A1G)--V 4.131368 4.506909 + 261 (A1G)--V 4.180903 4.906627 + 262 (EG)--V 4.247373 4.883501 + 263 (EG)--V 4.247373 4.883501 + 264 (EU)--V 4.258537 4.899736 + 265 (EU)--V 4.258537 4.899736 + 266 (A1G)--V 4.339880 4.625602 + 267 (EU)--V 4.401480 4.642920 + 268 (EU)--V 4.401480 4.642920 + 269 (EG)--V 4.441627 4.747376 + 270 (EG)--V 4.441627 4.747376 + 271 (A2U)--V 4.511416 5.770931 + 272 (EU)--V 4.512982 4.972521 + 273 (EU)--V 4.512982 4.972521 + 274 (EG)--V 4.516707 5.230573 + 275 (EG)--V 4.516707 5.230573 + 276 (A2G)--V 4.590448 4.755270 + 277 (EU)--V 4.693315 5.316767 + 278 (EU)--V 4.693315 5.316767 + 279 (EG)--V 4.734845 5.347875 + 280 (EG)--V 4.734845 5.347875 + 281 (A1G)--V 4.795860 5.465534 + 282 (A2U)--V 4.875613 5.545246 + 283 (A1U)--V 4.949196 5.249070 + 284 (EG)--V 4.959480 5.268455 + 285 (EG)--V 4.959480 5.268455 + 286 (A1G)--V 5.089477 7.010716 + 287 (A2U)--V 5.091464 6.403845 + 288 (EU)--V 5.171556 5.667873 + 289 (EU)--V 5.171556 5.667873 + 290 (A2G)--V 5.297429 5.548352 + 291 (EG)--V 6.112263 6.813460 + 292 (EG)--V 6.112263 6.813460 + 293 (EU)--V 6.161952 6.712192 + 294 (EU)--V 6.161952 6.712192 + 295 (A1U)--V 6.231525 6.805203 + 296 (A2U)--V 6.231999 7.381755 + 297 (EG)--V 6.307124 7.164824 + 298 (EG)--V 6.307124 7.164824 + 299 (A2G)--V 6.352022 7.010688 + 300 (EU)--V 6.444596 7.320321 + 301 (EU)--V 6.444596 7.320321 + 302 (A1G)--V 6.498592 7.967946 + 303 (A1G)--V 6.621889 7.700305 + 304 (EG)--V 6.680551 7.156787 + 305 (EG)--V 6.680551 7.156787 + 306 (A2U)--V 6.768643 7.659811 + 307 (EU)--V 6.795719 7.443270 + 308 (EU)--V 6.795719 7.443270 + 309 (EG)--V 6.803173 7.513697 + 310 (EG)--V 6.803173 7.513697 + 311 (A1G)--V 6.812142 7.602137 + 312 (A1U)--V 6.866312 7.236973 + 313 (A1U)--V 6.898426 7.298370 + 314 (A2G)--V 6.904494 7.169054 + 315 (EU)--V 6.927945 8.008828 + 316 (EU)--V 6.927945 8.008828 + 317 (EU)--V 6.959059 7.486810 + 318 (EU)--V 6.959059 7.486810 + 319 (EG)--V 6.971546 7.658281 + 320 (EG)--V 6.971546 7.658281 + 321 (A2U)--V 7.024552 7.936576 + 322 (EG)--V 7.031527 7.686155 + 323 (EG)--V 7.031527 7.686155 + 324 (A2G)--V 7.081114 7.546031 + 325 (EU)--V 7.197024 7.792594 + 326 (EU)--V 7.197024 7.792594 + 327 (A2U)--V 7.197395 8.185044 + 328 (A1G)--V 7.279810 8.247604 + 329 (EU)--V 7.314514 8.013336 + 330 (EU)--V 7.314514 8.013336 + 331 (A1U)--V 7.351049 7.654531 + 332 (A1G)--V 7.367786 7.817928 + 333 (EG)--V 7.372233 8.091191 + 334 (EG)--V 7.372233 8.091191 + 335 (EU)--V 7.492862 8.908520 + 336 (EU)--V 7.492862 8.908520 + 337 (A1G)--V 7.514328 9.019203 + 338 (EG)--V 7.562173 8.585929 + 339 (EG)--V 7.562173 8.585929 + 340 (EG)--V 7.690186 9.862641 + 341 (EG)--V 7.690186 9.862641 + 342 (EU)--V 7.823726 9.242726 + 343 (EU)--V 7.823726 9.242726 + 344 (A2U)--V 7.827898 8.645502 + 345 (A2U)--V 7.846297 9.144340 + 346 (EG)--V 7.925824 8.510855 + 347 (EG)--V 7.925824 8.510855 + 348 (A1G)--V 7.943017 8.680253 + 349 (A2G)--V 7.958445 8.301184 + 350 (EU)--V 7.968128 9.191009 + 351 (EU)--V 7.968128 9.191009 + 352 (EU)--V 8.185164 9.085678 + 353 (EU)--V 8.185164 9.085678 + 354 (A2U)--V 8.218788 8.976617 + 355 (EG)--V 8.280957 9.154864 + 356 (EG)--V 8.280957 9.154864 + 357 (A1G)--V 8.362085 10.141691 + 358 (EU)--V 8.434197 9.424801 + 359 (EU)--V 8.434197 9.424801 + 360 (A2U)--V 8.462374 9.612619 + 361 (EG)--V 8.498399 9.541262 + 362 (EG)--V 8.498399 9.541262 + 363 (EU)--V 8.564979 9.577179 + 364 (EU)--V 8.564979 9.577179 + 365 (A2U)--V 8.675309 9.656909 + 366 (EG)--V 8.692304 9.391319 + 367 (EG)--V 8.692304 9.391319 + 368 (EU)--V 8.772565 9.364273 + 369 (EU)--V 8.772565 9.364273 + 370 (A1G)--V 8.797816 9.905621 + 371 (EG)--V 8.846815 10.159148 + 372 (EG)--V 8.846815 10.159148 + 373 (A1U)--V 9.111289 9.700904 + 374 (EG)--V 9.188474 9.899404 + 375 (EG)--V 9.188474 9.899404 + 376 (A2G)--V 9.229970 9.858914 + 377 (EU)--V 9.266161 9.841955 + 378 (EU)--V 9.266161 9.841955 + 379 (A1U)--V 9.290852 9.815400 + 380 (A2U)--V 9.306774 10.056792 + 381 (A1G)--V 9.341540 11.009251 + 382 (EG)--V 9.353283 10.064625 + 383 (EG)--V 9.353283 10.064625 + 384 (EU)--V 9.386388 10.240193 + 385 (EU)--V 9.386388 10.240193 + 386 (A1G)--V 9.431519 10.098467 + 387 (EG)--V 9.543391 10.271817 + 388 (EG)--V 9.543391 10.271817 + 389 (EU)--V 9.573551 10.440938 + 390 (EU)--V 9.573551 10.440938 + 391 (A2U)--V 9.574997 12.302446 + 392 (A2G)--V 9.656614 10.070850 + 393 (A1G)--V 9.668739 10.856876 + 394 (EU)--V 9.769490 10.381089 + 395 (EU)--V 9.769490 10.381089 + 396 (EG)--V 9.832794 10.459263 + 397 (EG)--V 9.832794 10.459263 + 398 (A2U)--V 9.890468 11.237916 + 399 (A1G)--V 9.898448 11.189333 + 400 (EG)--V 9.948370 10.912806 + 401 (EG)--V 9.948370 10.912806 + 402 (A1U)--V 9.997348 10.670018 + 403 (EU)--V 10.088200 10.899431 + 404 (EU)--V 10.088200 10.899431 + 405 (EU)--V 10.222190 11.140410 + 406 (EU)--V 10.222190 11.140410 + 407 (EG)--V 10.267615 11.244243 + 408 (EG)--V 10.267615 11.244243 + 409 (A2G)--V 10.288851 11.001023 + 410 (A2U)--V 10.331796 11.315915 + 411 (EU)--V 10.455301 11.163391 + 412 (EU)--V 10.455301 11.163391 + 413 (EG)--V 10.469738 11.290532 + 414 (EG)--V 10.469738 11.290532 + 415 (A2U)--V 10.547525 12.032001 + 416 (A1G)--V 10.771857 11.852470 + 417 (EG)--V 10.878054 11.749903 + 418 (EG)--V 10.878054 11.749903 + 419 (EU)--V 10.974248 11.915870 + 420 (EU)--V 10.974248 11.915870 + 421 (A2U)--V 10.997867 12.612710 + 422 (A1G)--V 11.004459 12.534417 + 423 (EG)--V 11.241593 12.224753 + 424 (EG)--V 11.241593 12.224753 + 425 (A1U)--V 11.345245 12.139946 + 426 (EU)--V 11.426043 12.604229 + 427 (EU)--V 11.426043 12.604229 + 428 (A2G)--V 11.483817 12.282633 + 429 (EG)--V 13.301776 16.301850 + 430 (EG)--V 13.301776 16.301850 + 431 (EU)--V 13.335762 16.165474 + 432 (EU)--V 13.335762 16.165474 + 433 (A1G)--V 13.345077 15.897370 + 434 (A2U)--V 13.672696 15.922067 + 435 (A2U)--V 28.661890 61.065186 + 436 (A1G)--V 28.904377 61.566189 + Total kinetic energy from orbitals= 7.914870197142D+01 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 C(13) 0.00000 0.00000 0.00000 0.00000 + 2 C(13) 0.00000 0.00000 0.00000 0.00000 + 3 H(1) 0.00000 0.00000 0.00000 0.00000 + 4 H(1) 0.00000 0.00000 0.00000 0.00000 + 5 H(1) 0.00000 0.00000 0.00000 0.00000 + 6 H(1) 0.00000 0.00000 0.00000 0.00000 + 7 H(1) 0.00000 0.00000 0.00000 0.00000 + 8 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + 5 Atom 0.000000 0.000000 0.000000 + 6 Atom 0.000000 0.000000 0.000000 + 7 Atom 0.000000 0.000000 0.000000 + 8 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + 5 Atom 0.000000 0.000000 0.000000 + 6 Atom 0.000000 0.000000 0.000000 + 7 Atom 0.000000 0.000000 0.000000 + 8 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 5 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 6 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 7 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 8 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Sat Apr 6 09:45:21 2019, MaxMem= 33554432 cpu: 1.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\Aug-CC-pVQZ\C2H6\LOOS\06-Apr-20 + 19\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVQZ pop=full gfprin + t\\G2\\0,1\C\C,1,1.53003633\H,1,1.09484731,2,111.3741399\H,1,1.0948473 + 1,2,111.3741399,3,120.,0\H,1,1.09484731,2,111.3741399,3,-120.,0\H,2,1. + 09484731,1,111.3741399,3,180.,0\H,2,1.09484731,1,111.3741399,6,120.,0\ + H,2,1.09484731,1,111.3741399,6,-120.,0\\Version=ES64L-G09RevD.01\State + =1-A1G\HF=-79.2648975\MP2=-79.7175067\MP3=-79.7443427\PUHF=-79.2648975 + \PMP2-0=-79.7175067\MP4SDQ=-79.7462605\CCSD=-79.746106\CCSD(T)=-79.761 + 6872\RMSD=4.700e-09\PG=D03D [C3(C1.C1),3SGD(H2)]\\@ + + + ALL THINGS ARE POSSIBLE EXCEPT SKIING THROUGH A REVOLVING DOOR. + Job cpu time: 0 days 8 hours 39 minutes 25.6 seconds. + File lengths (MBytes): RWF= 14587 Int= 0 D2E= 0 Chk= 16 Scr= 1 + Normal termination of Gaussian 09 at Sat Apr 6 09:45:21 2019.