re-added Large_core
This commit is contained in:
parent
8179533cec
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2
G09/Large_core/Atoms/vdz/Be.g09_zmat
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G09/Large_core/Atoms/vdz/Be.g09_zmat
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0,1
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Be
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8
G09/Large_core/Atoms/vdz/Be.inp
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G09/Large_core/Atoms/vdz/Be.inp
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#p ROCCSD(T) cc-pVDZ pop=full gfprint
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G2
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0,1
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Be
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794
G09/Large_core/Atoms/vdz/Be.out
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794
G09/Large_core/Atoms/vdz/Be.out
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@ -0,0 +1,794 @@
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Entering Gaussian System, Link 0=g09
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Input=Be.inp
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Output=Be.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41712/Gau-1675.inp" -scrdir="/mnt/beegfs/tmpdir/41712/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 1676.
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Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
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Gaussian, Inc. All Rights Reserved.
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This is part of the Gaussian(R) 09 program. It is based on
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the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
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the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
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the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
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the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
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the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
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the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
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the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
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University), and the Gaussian 82(TM) system (copyright 1983,
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Carnegie Mellon University). Gaussian is a federally registered
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trademark of Gaussian, Inc.
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This software contains proprietary and confidential information,
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|
including trade secrets, belonging to Gaussian, Inc.
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This software is provided under written license and may be
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used, copied, transmitted, or stored only in accord with that
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|
written license.
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The following legend is applicable only to US Government
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contracts under FAR:
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RESTRICTED RIGHTS LEGEND
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Use, reproduction and disclosure by the US Government is
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|
subject to restrictions as set forth in subparagraphs (a)
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|
and (c) of the Commercial Computer Software - Restricted
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|
Rights clause in FAR 52.227-19.
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Gaussian, Inc.
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340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
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---------------------------------------------------------------
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Warning -- This program may not be used in any manner that
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|
competes with the business of Gaussian, Inc. or will provide
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|
assistance to any competitor of Gaussian, Inc. The licensee
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|
of this program is prohibited from giving any competitor of
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|
Gaussian, Inc. access to this program. By using this program,
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|
the user acknowledges that Gaussian, Inc. is engaged in the
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|
business of creating and licensing software in the field of
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|
computational chemistry and represents and warrants to the
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|
licensee that it is not a competitor of Gaussian, Inc. and that
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it will not use this program in any manner prohibited above.
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---------------------------------------------------------------
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Cite this work as:
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Gaussian 09, Revision D.01,
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M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
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M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
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|
G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
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A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
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M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
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Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
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J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
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K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
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K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
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M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
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V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
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O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
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R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
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P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
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O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
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and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
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******************************************
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Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
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27-Mar-2019
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******************************************
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-------------------------------------
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#p ROCCSD(T) cc-pVDZ pop=full gfprint
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-------------------------------------
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1/38=1/1;
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2/12=2,17=6,18=5,40=1/2;
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3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
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4//1;
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5/5=2,38=5/2;
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8/5=-1,6=4,9=120000,10=1/1,4;
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9/5=7,14=2/13;
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6/7=3/1;
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99/5=1,9=1/99;
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Leave Link 1 at Wed Mar 27 11:18:10 2019, MaxMem= 0 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
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--
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G2
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--
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Symbolic Z-matrix:
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Charge = 0 Multiplicity = 1
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Be
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NAtoms= 1 NQM= 1 NQMF= 0 NMMI= 0 NMMIF= 0
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NMic= 0 NMicF= 0.
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Isotopes and Nuclear Properties:
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(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
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in nuclear magnetons)
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Atom 1
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IAtWgt= 9
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AtmWgt= 9.0121825
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NucSpn= 3
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AtZEff= 0.0000000
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NQMom= 5.2880000
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NMagM= -1.1779000
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AtZNuc= 4.0000000
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Leave Link 101 at Wed Mar 27 11:18:10 2019, MaxMem= 33554432 cpu: 0.2
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
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Input orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 4 0 0.000000 0.000000 0.000000
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---------------------------------------------------------------------
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Stoichiometry Be
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Framework group OH[O(Be)]
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Deg. of freedom 0
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Full point group OH NOp 48
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Largest Abelian subgroup D2H NOp 8
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Largest concise Abelian subgroup C1 NOp 1
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Standard orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 4 0 0.000000 0.000000 0.000000
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---------------------------------------------------------------------
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Leave Link 202 at Wed Mar 27 11:18:11 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
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Standard basis: CC-pVDZ (5D, 7F)
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Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
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Ernie: 2 primitive shells out of 22 were deleted.
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AO basis set (Overlap normalization):
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Atom Be1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
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0.2940000000D+04 0.6808458737D-03
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0.4412000000D+03 0.5242960077D-02
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0.1005000000D+03 0.2663953212D-01
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0.2843000000D+02 0.1001463950D+00
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0.9169000000D+01 0.2701437812D+00
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0.3196000000D+01 0.4529540905D+00
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0.1159000000D+01 0.2973339273D+00
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Atom Be1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
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0.2940000000D+04 0.5041655189D-05
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0.1005000000D+03 0.1593778144D-03
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0.2843000000D+02 -0.1778962862D-02
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0.9169000000D+01 -0.7234511580D-02
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0.3196000000D+01 -0.7688272080D-01
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0.1159000000D+01 -0.1622588292D+00
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0.1811000000D+00 0.1094969306D+01
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Atom Be1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
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0.5890000000D-01 0.1000000000D+01
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Atom Be1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 0.000000000000
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0.3619000000D+01 0.4556067900D-01
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0.7110000000D+00 0.2650676513D+00
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0.1951000000D+00 0.8035964108D+00
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Atom Be1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 0.000000000000
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0.6018000000D-01 0.1000000000D+01
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Atom Be1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 0.000000000000
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0.2380000000D+00 0.1000000000D+01
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There are 6 symmetry adapted cartesian basis functions of AG symmetry.
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There are 1 symmetry adapted cartesian basis functions of B1G symmetry.
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There are 1 symmetry adapted cartesian basis functions of B2G symmetry.
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There are 1 symmetry adapted cartesian basis functions of B3G symmetry.
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There are 0 symmetry adapted cartesian basis functions of AU symmetry.
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There are 2 symmetry adapted cartesian basis functions of B1U symmetry.
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There are 2 symmetry adapted cartesian basis functions of B2U symmetry.
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There are 2 symmetry adapted cartesian basis functions of B3U symmetry.
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There are 5 symmetry adapted basis functions of AG symmetry.
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There are 1 symmetry adapted basis functions of B1G symmetry.
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There are 1 symmetry adapted basis functions of B2G symmetry.
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There are 1 symmetry adapted basis functions of B3G symmetry.
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There are 0 symmetry adapted basis functions of AU symmetry.
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There are 2 symmetry adapted basis functions of B1U symmetry.
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There are 2 symmetry adapted basis functions of B2U symmetry.
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There are 2 symmetry adapted basis functions of B3U symmetry.
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14 basis functions, 33 primitive gaussians, 15 cartesian basis functions
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2 alpha electrons 2 beta electrons
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nuclear repulsion energy 0.0000000000 Hartrees.
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IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
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ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
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IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
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NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
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Integral buffers will be 131072 words long.
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Raffenetti 2 integral format.
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Two-electron integral symmetry is turned on.
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Leave Link 301 at Wed Mar 27 11:18:11 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
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NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
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NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
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One-electron integrals computed using PRISM.
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NBasis= 14 RedAO= T EigKep= 5.16D-01 NBF= 5 1 1 1 0 2 2 2
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NBsUse= 14 1.00D-06 EigRej= -1.00D+00 NBFU= 5 1 1 1 0 2 2 2
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Leave Link 302 at Wed Mar 27 11:18:12 2019, MaxMem= 33554432 cpu: 0.2
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
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DipDrv: MaxL=1.
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Leave Link 303 at Wed Mar 27 11:18:12 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 5.89D-02 ExpMax= 2.94D+03 ExpMxC= 1.01D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
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Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
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HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
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ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
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FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
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NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
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wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
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NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
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Petite list used in FoFCou.
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Harris En= -14.5112542818597
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JPrj=0 DoOrth=F DoCkMO=F.
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Initial guess orbital symmetries:
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Occupied (A1G) (A1G)
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Virtual (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (A1G) (EG)
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(EG) (T2G) (T2G) (T2G)
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The electronic state of the initial guess is 1-A1G.
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Leave Link 401 at Wed Mar 27 11:18:13 2019, MaxMem= 33554432 cpu: 0.2
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
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Restricted open shell SCF:
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Using DIIS extrapolation, IDIIS= 1040.
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Integral symmetry usage will be decided dynamically.
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Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=855092.
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IVT= 20457 IEndB= 20457 NGot= 33554432 MDV= 33530566
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LenX= 33530566 LenY= 33529684
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Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
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Requested convergence on MAX density matrix=1.00D-06.
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Requested convergence on energy=1.00D-06.
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No special actions if energy rises.
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FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
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NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
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wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
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NMat0= 1 NMatS0= 105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
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Petite list used in FoFCou.
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Cycle 1 Pass 1 IDiag 1:
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E= -14.5707900481156
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DIIS: error= 2.70D-02 at cycle 1 NSaved= 1.
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NSaved= 1 IEnMin= 1 EnMin= -14.5707900481156 IErMin= 1 ErrMin= 2.70D-02
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ErrMax= 2.70D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-03 BMatP= 3.06D-03
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IDIUse=3 WtCom= 7.30D-01 WtEn= 2.70D-01
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Coeff-Com: 0.100D+01
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Coeff-En: 0.100D+01
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Coeff: 0.100D+01
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Gap= 0.379 Goal= None Shift= 0.000
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GapD= 0.379 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
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Damping current iteration by 5.00D-01
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RMSDP=3.97D-03 MaxDP=2.68D-02 OVMax= 1.35D-02
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Cycle 2 Pass 1 IDiag 1:
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E= -14.5715239008049 Delta-E= -0.000733852689 Rises=F Damp=T
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DIIS: error= 1.44D-02 at cycle 2 NSaved= 2.
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NSaved= 2 IEnMin= 2 EnMin= -14.5715239008049 IErMin= 2 ErrMin= 1.44D-02
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ErrMax= 1.44D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.68D-04 BMatP= 3.06D-03
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IDIUse=3 WtCom= 8.56D-01 WtEn= 1.44D-01
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Coeff-Com: -0.114D+01 0.214D+01
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Coeff-En: 0.000D+00 0.100D+01
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Coeff: -0.974D+00 0.197D+01
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Gap= 0.367 Goal= None Shift= 0.000
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RMSDP=2.54D-03 MaxDP=1.90D-02 DE=-7.34D-04 OVMax= 2.92D-03
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Cycle 3 Pass 1 IDiag 1:
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|
E= -14.5723367895134 Delta-E= -0.000812888708 Rises=F Damp=F
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DIIS: error= 1.92D-04 at cycle 3 NSaved= 3.
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NSaved= 3 IEnMin= 3 EnMin= -14.5723367895134 IErMin= 3 ErrMin= 1.92D-04
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ErrMax= 1.92D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-07 BMatP= 8.68D-04
|
||||||
|
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.92D-03
|
||||||
|
Coeff-Com: 0.458D+00-0.874D+00 0.142D+01
|
||||||
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
||||||
|
Coeff: 0.457D+00-0.873D+00 0.142D+01
|
||||||
|
Gap= 0.367 Goal= None Shift= 0.000
|
||||||
|
RMSDP=1.76D-04 MaxDP=1.79D-03 DE=-8.13D-04 OVMax= 9.38D-04
|
||||||
|
|
||||||
|
Cycle 4 Pass 1 IDiag 1:
|
||||||
|
E= -14.5723376309520 Delta-E= -0.000000841439 Rises=F Damp=F
|
||||||
|
DIIS: error= 8.78D-07 at cycle 4 NSaved= 4.
|
||||||
|
NSaved= 4 IEnMin= 4 EnMin= -14.5723376309520 IErMin= 4 ErrMin= 8.78D-07
|
||||||
|
ErrMax= 8.78D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.19D-12 BMatP= 2.49D-07
|
||||||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||||
|
Coeff-Com: -0.164D-02 0.320D-02-0.499D-02 0.100D+01
|
||||||
|
Coeff: -0.164D-02 0.320D-02-0.499D-02 0.100D+01
|
||||||
|
Gap= 0.367 Goal= None Shift= 0.000
|
||||||
|
RMSDP=1.76D-07 MaxDP=1.38D-06 DE=-8.41D-07 OVMax= 7.21D-07
|
||||||
|
|
||||||
|
Cycle 5 Pass 1 IDiag 1:
|
||||||
|
E= -14.5723376309538 Delta-E= -0.000000000002 Rises=F Damp=F
|
||||||
|
DIIS: error= 3.02D-09 at cycle 5 NSaved= 5.
|
||||||
|
NSaved= 5 IEnMin= 5 EnMin= -14.5723376309538 IErMin= 5 ErrMin= 3.02D-09
|
||||||
|
ErrMax= 3.02D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.96D-17 BMatP= 3.19D-12
|
||||||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||||
|
Large coefficients: NSaved= 5 BigCof= 0.00 CofMax= 10.00 Det=-4.99D-25
|
||||||
|
Inversion failed. Reducing to 4 matrices.
|
||||||
|
Coeff-Com: -0.805D-09 0.171D-05 0.378D-02 0.996D+00
|
||||||
|
Coeff: -0.805D-09 0.171D-05 0.378D-02 0.996D+00
|
||||||
|
Gap= 0.367 Goal= None Shift= 0.000
|
||||||
|
RMSDP=4.16D-10 MaxDP=2.58D-09 DE=-1.79D-12 OVMax= 1.33D-09
|
||||||
|
|
||||||
|
SCF Done: E(ROHF) = -14.5723376310 A.U. after 5 cycles
|
||||||
|
NFock= 5 Conv=0.42D-09 -V/T= 2.0000
|
||||||
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
||||||
|
<L.S>= 0.000000000000E+00
|
||||||
|
KE= 1.457235358115D+01 PE=-3.363429942929D+01 EE= 4.489608217189D+00
|
||||||
|
Annihilation of the first spin contaminant:
|
||||||
|
S**2 before annihilation 0.0000, after 0.0000
|
||||||
|
Leave Link 502 at Wed Mar 27 11:18:13 2019, MaxMem= 33554432 cpu: 0.2
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
||||||
|
Windowed orbitals will be sorted by symmetry type.
|
||||||
|
GenMOA: NOpAll= 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.
|
||||||
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
||||||
|
ExpMin= 5.89D-02 ExpMax= 2.94D+03 ExpMxC= 1.01D+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 3.45D-04
|
||||||
|
Largest core mixing into a valence orbital is 2.09D-04
|
||||||
|
Largest valence mixing into a core orbital is 3.45D-04
|
||||||
|
Largest core mixing into a valence orbital is 2.09D-04
|
||||||
|
Range of M.O.s used for correlation: 2 14
|
||||||
|
NBasis= 14 NAE= 2 NBE= 2 NFC= 1 NFV= 0
|
||||||
|
NROrb= 13 NOA= 1 NOB= 1 NVA= 12 NVB= 12
|
||||||
|
Singles contribution to E2= -0.6140806557D-26
|
||||||
|
Leave Link 801 at Wed Mar 27 11:18:14 2019, MaxMem= 33554432 cpu: 0.2
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
||||||
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
||||||
|
Semi-Direct transformation.
|
||||||
|
ModeAB= 2 MOrb= 1 LenV= 33387578
|
||||||
|
LASXX= 126 LTotXX= 126 LenRXX= 126
|
||||||
|
LTotAB= 187 MaxLAS= 1560 LenRXY= 1560
|
||||||
|
NonZer= 1833 LenScr= 720896 LnRSAI= 0
|
||||||
|
LnScr1= 0 LExtra= 0 Total= 722582
|
||||||
|
MaxDsk= -1 SrtSym= F ITran= 4
|
||||||
|
DoSDTr: NPSUse= 1
|
||||||
|
JobTyp=1 Pass 1: I= 1 to 1.
|
||||||
|
(rs|ai) integrals will be sorted in core.
|
||||||
|
Complete sort for first half transformation.
|
||||||
|
First half transformation complete.
|
||||||
|
Complete sort for second half transformation.
|
||||||
|
Second half transformation complete.
|
||||||
|
ModeAB= 2 MOrb= 1 LenV= 33387578
|
||||||
|
LASXX= 126 LTotXX= 126 LenRXX= 126
|
||||||
|
LTotAB= 156 MaxLAS= 1560 LenRXY= 1560
|
||||||
|
NonZer= 1833 LenScr= 720896 LnRSAI= 0
|
||||||
|
LnScr1= 0 LExtra= 0 Total= 722582
|
||||||
|
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 = 0.0000000000D+00 E2= 0.0000000000D+00
|
||||||
|
alpha-beta T2 = 0.2722462307D-01 E2= -0.2561340152D-01
|
||||||
|
beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00
|
||||||
|
ANorm= 0.1013520904D+01
|
||||||
|
E2 = -0.2561340152D-01 EUMP2 = -0.14597951032475D+02
|
||||||
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
||||||
|
E(PUHF)= -0.14572337631D+02 E(PMP2)= -0.14597951032D+02
|
||||||
|
Leave Link 804 at Wed Mar 27 11:18:14 2019, MaxMem= 33554432 cpu: 0.2
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
||||||
|
CIDS: MDV= 33554432.
|
||||||
|
Frozen-core window: NFC= 1 NFV= 0.
|
||||||
|
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
||||||
|
Using original routines for 1st iteration, S=T.
|
||||||
|
Using DD4UQ or CC4UQ for 2nd and later iterations.
|
||||||
|
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=828711.
|
||||||
|
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= 105 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= 2
|
||||||
|
NAB= 1 NAA= 0 NBB= 0.
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
||||||
|
NAB= 1 NAA= 0 NBB= 0.
|
||||||
|
MP4(R+Q)= 0.10834306D-01
|
||||||
|
Maximum subspace dimension= 5
|
||||||
|
Norm of the A-vectors is 5.0035978D-03 conv= 1.00D-05.
|
||||||
|
RLE energy= -0.0249345673
|
||||||
|
E3= -0.10136990D-01 EROMP3= -0.14608088023D+02
|
||||||
|
E4(SDQ)= -0.45944669D-02 ROMP4(SDQ)= -0.14612682490D+02
|
||||||
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
||||||
|
DE(Corr)= -0.24916086E-01 E(Corr)= -14.597253717
|
||||||
|
NORM(A)= 0.10127609D+01
|
||||||
|
Iteration Nr. 2
|
||||||
|
**********************
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
||||||
|
NAB= 1 NAA= 0 NBB= 0.
|
||||||
|
Norm of the A-vectors is 8.1496027D-02 conv= 1.00D-05.
|
||||||
|
RLE energy= -0.0253723786
|
||||||
|
DE(Corr)= -0.34785162E-01 E(CORR)= -14.607122793 Delta=-9.87D-03
|
||||||
|
NORM(A)= 0.10132672D+01
|
||||||
|
Iteration Nr. 3
|
||||||
|
**********************
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
||||||
|
NAB= 1 NAA= 0 NBB= 0.
|
||||||
|
Norm of the A-vectors is 7.9860568D-02 conv= 1.00D-05.
|
||||||
|
RLE energy= -0.0348501198
|
||||||
|
DE(Corr)= -0.34989189E-01 E(CORR)= -14.607326820 Delta=-2.04D-04
|
||||||
|
NORM(A)= 0.10283134D+01
|
||||||
|
Iteration Nr. 4
|
||||||
|
**********************
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
||||||
|
NAB= 1 NAA= 0 NBB= 0.
|
||||||
|
Norm of the A-vectors is 4.1103919D-02 conv= 1.00D-05.
|
||||||
|
RLE energy= -0.0363308932
|
||||||
|
DE(Corr)= -0.39837142E-01 E(CORR)= -14.612174773 Delta=-4.85D-03
|
||||||
|
NORM(A)= 0.10312209D+01
|
||||||
|
Iteration Nr. 5
|
||||||
|
**********************
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
||||||
|
NAB= 1 NAA= 0 NBB= 0.
|
||||||
|
Norm of the A-vectors is 3.5117872D-02 conv= 1.00D-05.
|
||||||
|
RLE energy= -0.0427180354
|
||||||
|
DE(Corr)= -0.40552666E-01 E(CORR)= -14.612890297 Delta=-7.16D-04
|
||||||
|
NORM(A)= 0.10457187D+01
|
||||||
|
Iteration Nr. 6
|
||||||
|
**********************
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
||||||
|
NAB= 1 NAA= 0 NBB= 0.
|
||||||
|
Norm of the A-vectors is 7.7029249D-03 conv= 1.00D-05.
|
||||||
|
RLE energy= -0.0448209704
|
||||||
|
DE(Corr)= -0.43664985E-01 E(CORR)= -14.616002616 Delta=-3.11D-03
|
||||||
|
NORM(A)= 0.10510989D+01
|
||||||
|
Iteration Nr. 7
|
||||||
|
**********************
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
||||||
|
NAB= 1 NAA= 0 NBB= 0.
|
||||||
|
Norm of the A-vectors is 1.5350377D-03 conv= 1.00D-05.
|
||||||
|
RLE energy= -0.0422779535
|
||||||
|
DE(Corr)= -0.44664466E-01 E(CORR)= -14.617002097 Delta=-9.99D-04
|
||||||
|
NORM(A)= 0.10442624D+01
|
||||||
|
Iteration Nr. 8
|
||||||
|
**********************
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
||||||
|
NAB= 1 NAA= 0 NBB= 0.
|
||||||
|
Norm of the A-vectors is 1.0586299D-02 conv= 1.00D-05.
|
||||||
|
RLE energy= -0.0445635286
|
||||||
|
DE(Corr)= -0.43390162E-01 E(CORR)= -14.615727793 Delta= 1.27D-03
|
||||||
|
NORM(A)= 0.10503738D+01
|
||||||
|
Iteration Nr. 9
|
||||||
|
**********************
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
||||||
|
NAB= 1 NAA= 0 NBB= 0.
|
||||||
|
Norm of the A-vectors is 2.7946033D-04 conv= 1.00D-05.
|
||||||
|
RLE energy= -0.0444998472
|
||||||
|
DE(Corr)= -0.44534023E-01 E(CORR)= -14.616871654 Delta=-1.14D-03
|
||||||
|
NORM(A)= 0.10501985D+01
|
||||||
|
Iteration Nr. 10
|
||||||
|
**********************
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
||||||
|
NAB= 1 NAA= 0 NBB= 0.
|
||||||
|
Norm of the A-vectors is 2.4302806D-05 conv= 1.00D-05.
|
||||||
|
RLE energy= -0.0445053627
|
||||||
|
DE(Corr)= -0.44502439E-01 E(CORR)= -14.616840070 Delta= 3.16D-05
|
||||||
|
NORM(A)= 0.10502136D+01
|
||||||
|
Iteration Nr. 11
|
||||||
|
**********************
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
||||||
|
NAB= 1 NAA= 0 NBB= 0.
|
||||||
|
Norm of the A-vectors is 1.8357372D-06 conv= 1.00D-05.
|
||||||
|
RLE energy= -0.0445048614
|
||||||
|
DE(Corr)= -0.44505149E-01 E(CORR)= -14.616842780 Delta=-2.71D-06
|
||||||
|
NORM(A)= 0.10502123D+01
|
||||||
|
Iteration Nr. 12
|
||||||
|
**********************
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
||||||
|
NAB= 1 NAA= 0 NBB= 0.
|
||||||
|
Norm of the A-vectors is 4.6430208D-07 conv= 1.00D-05.
|
||||||
|
RLE energy= -0.0445049656
|
||||||
|
DE(Corr)= -0.44504915E-01 E(CORR)= -14.616842546 Delta= 2.34D-07
|
||||||
|
NORM(A)= 0.10502126D+01
|
||||||
|
Iteration Nr. 13
|
||||||
|
**********************
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
||||||
|
NAB= 1 NAA= 0 NBB= 0.
|
||||||
|
Norm of the A-vectors is 1.4312795D-08 conv= 1.00D-05.
|
||||||
|
RLE energy= -0.0445049624
|
||||||
|
DE(Corr)= -0.44504964E-01 E(CORR)= -14.616842595 Delta=-4.91D-08
|
||||||
|
NORM(A)= 0.10502126D+01
|
||||||
|
CI/CC converged in 13 iterations to DelEn=-4.91D-08 Conv= 1.00D-07 ErrA1= 1.43D-08 Conv= 1.00D-05
|
||||||
|
Dominant configurations:
|
||||||
|
***********************
|
||||||
|
Spin Case I J A B Value
|
||||||
|
ABAB 2 2 3 3 -0.149769D+00
|
||||||
|
ABAB 2 2 4 4 -0.149769D+00
|
||||||
|
ABAB 2 2 5 5 -0.149769D+00
|
||||||
|
Largest amplitude= 1.50D-01
|
||||||
|
Time for triples= 0.00 seconds.
|
||||||
|
T4(CCSD)= 0.00000000D+00
|
||||||
|
T5(CCSD)= 0.00000000D+00
|
||||||
|
CCSD(T)= -0.14616842595D+02
|
||||||
|
Discarding MO integrals.
|
||||||
|
Leave Link 913 at Wed Mar 27 11:18:22 2019, MaxMem= 33554432 cpu: 2.2
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
||||||
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
||||||
|
|
||||||
|
**********************************************************************
|
||||||
|
|
||||||
|
Population analysis using the SCF density.
|
||||||
|
|
||||||
|
**********************************************************************
|
||||||
|
|
||||||
|
Orbital symmetries:
|
||||||
|
Occupied (A1G) (A1G)
|
||||||
|
Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG)
|
||||||
|
(T2G) (T2G) (T2G) (EG)
|
||||||
|
The electronic state is 1-A1G.
|
||||||
|
Alpha occ. eigenvalues -- -4.73233 -0.30904
|
||||||
|
Alpha virt. eigenvalues -- 0.05826 0.05826 0.05826 0.29882 0.35018
|
||||||
|
Alpha virt. eigenvalues -- 0.35018 0.35018 0.65077 0.65077 0.65077
|
||||||
|
Alpha virt. eigenvalues -- 0.65077 0.65077
|
||||||
|
Molecular Orbital Coefficients:
|
||||||
|
1 2 3 4 5
|
||||||
|
(A1G)--O (A1G)--O (T1U)--V (T1U)--V (T1U)--V
|
||||||
|
Eigenvalues -- -4.73233 -0.30904 0.05826 0.05826 0.05826
|
||||||
|
1 1 Be 1S 0.99867 -0.18425 0.00000 0.00000 0.00000
|
||||||
|
2 2S 0.01150 0.48473 0.00000 0.00000 0.00000
|
||||||
|
3 3S -0.00376 0.58012 0.00000 0.00000 0.00000
|
||||||
|
4 4PX 0.00000 0.00000 0.00000 0.00000 0.29959
|
||||||
|
5 4PY 0.00000 0.00000 0.00000 0.29959 0.00000
|
||||||
|
6 4PZ 0.00000 0.00000 0.29959 0.00000 0.00000
|
||||||
|
7 5PX 0.00000 0.00000 0.00000 0.00000 0.79332
|
||||||
|
8 5PY 0.00000 0.00000 0.00000 0.79332 0.00000
|
||||||
|
9 5PZ 0.00000 0.00000 0.79332 0.00000 0.00000
|
||||||
|
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
6 7 8 9 10
|
||||||
|
(A1G)--V (T1U)--V (T1U)--V (T1U)--V (EG)--V
|
||||||
|
Eigenvalues -- 0.29882 0.35018 0.35018 0.35018 0.65077
|
||||||
|
1 1 Be 1S -0.01066 0.00000 0.00000 0.00000 0.00000
|
||||||
|
2 2S 1.67035 0.00000 0.00000 0.00000 0.00000
|
||||||
|
3 3S -1.63956 0.00000 0.00000 0.00000 0.00000
|
||||||
|
4 4PX 0.00000 0.00000 0.00000 1.20285 0.00000
|
||||||
|
5 4PY 0.00000 0.00000 1.20285 0.00000 0.00000
|
||||||
|
6 4PZ 0.00000 1.20285 0.00000 0.00000 0.00000
|
||||||
|
7 5PX 0.00000 0.00000 0.00000 -0.95249 0.00000
|
||||||
|
8 5PY 0.00000 0.00000 -0.95249 0.00000 0.00000
|
||||||
|
9 5PZ 0.00000 -0.95249 0.00000 0.00000 0.00000
|
||||||
|
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.90825
|
||||||
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 -0.41843
|
||||||
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
11 12 13 14
|
||||||
|
(T2G)--V (T2G)--V (T2G)--V (EG)--V
|
||||||
|
Eigenvalues -- 0.65077 0.65077 0.65077 0.65077
|
||||||
|
1 1 Be 1S 0.00000 0.00000 0.00000 0.00000
|
||||||
|
2 2S 0.00000 0.00000 0.00000 0.00000
|
||||||
|
3 3S 0.00000 0.00000 0.00000 0.00000
|
||||||
|
4 4PX 0.00000 0.00000 0.00000 0.00000
|
||||||
|
5 4PY 0.00000 0.00000 0.00000 0.00000
|
||||||
|
6 4PZ 0.00000 0.00000 0.00000 0.00000
|
||||||
|
7 5PX 0.00000 0.00000 0.00000 0.00000
|
||||||
|
8 5PY 0.00000 0.00000 0.00000 0.00000
|
||||||
|
9 5PZ 0.00000 0.00000 0.00000 0.00000
|
||||||
|
10 6D 0 0.00000 0.00000 0.00000 0.41843
|
||||||
|
11 6D+1 0.00000 1.00000 0.00000 0.00000
|
||||||
|
12 6D-1 0.00000 0.00000 1.00000 0.00000
|
||||||
|
13 6D+2 0.00000 0.00000 0.00000 0.90825
|
||||||
|
14 6D-2 1.00000 0.00000 0.00000 0.00000
|
||||||
|
Alpha Density Matrix:
|
||||||
|
1 2 3 4 5
|
||||||
|
1 1 Be 1S 1.03129
|
||||||
|
2 2S -0.07783 0.23510
|
||||||
|
3 3S -0.11063 0.28116 0.33655
|
||||||
|
4 4PX 0.00000 0.00000 0.00000 0.00000
|
||||||
|
5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
6 7 8 9 10
|
||||||
|
6 4PZ 0.00000
|
||||||
|
7 5PX 0.00000 0.00000
|
||||||
|
8 5PY 0.00000 0.00000 0.00000
|
||||||
|
9 5PZ 0.00000 0.00000 0.00000 0.00000
|
||||||
|
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
11 12 13 14
|
||||||
|
11 6D+1 0.00000
|
||||||
|
12 6D-1 0.00000 0.00000
|
||||||
|
13 6D+2 0.00000 0.00000 0.00000
|
||||||
|
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
||||||
|
Beta Density Matrix:
|
||||||
|
1 2 3 4 5
|
||||||
|
1 1 Be 1S 1.03129
|
||||||
|
2 2S -0.07783 0.23510
|
||||||
|
3 3S -0.11063 0.28116 0.33655
|
||||||
|
4 4PX 0.00000 0.00000 0.00000 0.00000
|
||||||
|
5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
6 7 8 9 10
|
||||||
|
6 4PZ 0.00000
|
||||||
|
7 5PX 0.00000 0.00000
|
||||||
|
8 5PY 0.00000 0.00000 0.00000
|
||||||
|
9 5PZ 0.00000 0.00000 0.00000 0.00000
|
||||||
|
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
11 12 13 14
|
||||||
|
11 6D+1 0.00000
|
||||||
|
12 6D-1 0.00000 0.00000
|
||||||
|
13 6D+2 0.00000 0.00000 0.00000
|
||||||
|
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
||||||
|
Full Mulliken population analysis:
|
||||||
|
1 2 3 4 5
|
||||||
|
1 1 Be 1S 2.06259
|
||||||
|
2 2S -0.02593 0.47020
|
||||||
|
3 3S -0.03676 0.45975 0.67310
|
||||||
|
4 4PX 0.00000 0.00000 0.00000 0.00000
|
||||||
|
5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
6 7 8 9 10
|
||||||
|
6 4PZ 0.00000
|
||||||
|
7 5PX 0.00000 0.00000
|
||||||
|
8 5PY 0.00000 0.00000 0.00000
|
||||||
|
9 5PZ 0.00000 0.00000 0.00000 0.00000
|
||||||
|
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
11 12 13 14
|
||||||
|
11 6D+1 0.00000
|
||||||
|
12 6D-1 0.00000 0.00000
|
||||||
|
13 6D+2 0.00000 0.00000 0.00000
|
||||||
|
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
||||||
|
Gross orbital populations:
|
||||||
|
Total Alpha Beta Spin
|
||||||
|
1 1 Be 1S 1.99990 0.99995 0.99995 0.00000
|
||||||
|
2 2S 0.90402 0.45201 0.45201 0.00000
|
||||||
|
3 3S 1.09609 0.54804 0.54804 0.00000
|
||||||
|
4 4PX 0.00000 0.00000 0.00000 0.00000
|
||||||
|
5 4PY 0.00000 0.00000 0.00000 0.00000
|
||||||
|
6 4PZ 0.00000 0.00000 0.00000 0.00000
|
||||||
|
7 5PX 0.00000 0.00000 0.00000 0.00000
|
||||||
|
8 5PY 0.00000 0.00000 0.00000 0.00000
|
||||||
|
9 5PZ 0.00000 0.00000 0.00000 0.00000
|
||||||
|
10 6D 0 0.00000 0.00000 0.00000 0.00000
|
||||||
|
11 6D+1 0.00000 0.00000 0.00000 0.00000
|
||||||
|
12 6D-1 0.00000 0.00000 0.00000 0.00000
|
||||||
|
13 6D+2 0.00000 0.00000 0.00000 0.00000
|
||||||
|
14 6D-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): <R**2>= 17.2270
|
||||||
|
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= -7.7236 YY= -7.7236 ZZ= -7.7236
|
||||||
|
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= -19.7173 YYYY= -19.7173 ZZZZ= -19.7173 XXXY= 0.0000
|
||||||
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
||||||
|
ZZZY= 0.0000 XXYY= -6.5724 XXZZ= -6.5724 YYZZ= -6.5724
|
||||||
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
||||||
|
N-N= 0.000000000000D+00 E-N=-3.363429943206D+01 KE= 1.457235358115D+01
|
||||||
|
Symmetry AG KE= 1.457235358115D+01
|
||||||
|
Symmetry B1G KE= 4.179930685881D-62
|
||||||
|
Symmetry B2G KE= 3.506663407802D-62
|
||||||
|
Symmetry B3G KE= 3.974930246432D-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 -4.732326 6.785457
|
||||||
|
2 (A1G)--O -0.309039 0.500720
|
||||||
|
3 (T1U)--V 0.058259 0.223515
|
||||||
|
4 (T1U)--V 0.058259 0.223515
|
||||||
|
5 (T1U)--V 0.058259 0.223515
|
||||||
|
6 (A1G)--V 0.298823 0.632947
|
||||||
|
7 (T1U)--V 0.350180 0.833194
|
||||||
|
8 (T1U)--V 0.350180 0.833194
|
||||||
|
9 (T1U)--V 0.350180 0.833194
|
||||||
|
10 (EG)--V 0.650773 0.833000
|
||||||
|
11 (T2G)--V 0.650773 0.833000
|
||||||
|
12 (T2G)--V 0.650773 0.833000
|
||||||
|
13 (T2G)--V 0.650773 0.833000
|
||||||
|
14 (EG)--V 0.650773 0.833000
|
||||||
|
Total kinetic energy from orbitals= 1.457235358115D+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 Wed Mar 27 11:18:23 2019, MaxMem= 33554432 cpu: 0.2
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
||||||
|
1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\Be1\LOOS\27-Mar-2019\0\\
|
||||||
|
#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\Be\\Version=ES64L-G09Re
|
||||||
|
vD.01\State=1-A1G\HF=-14.5723376\MP2=-14.597951\MP3=-14.608088\PUHF=-1
|
||||||
|
4.5723376\PMP2-0=-14.597951\MP4SDQ=-14.6126825\CCSD=-14.6168426\CCSD(T
|
||||||
|
)=-14.6168426\RMSD=4.164e-10\PG=OH [O(Be1)]\\@
|
||||||
|
|
||||||
|
|
||||||
|
THE LARGE PRINT GIVETH,
|
||||||
|
AND THE SMALL PRINT TAKETH AWAY.
|
||||||
|
|
||||||
|
-- TOM WAITS
|
||||||
|
Job cpu time: 0 days 0 hours 0 minutes 4.4 seconds.
|
||||||
|
File lengths (MBytes): RWF= 48 Int= 0 D2E= 0 Chk= 1 Scr= 1
|
||||||
|
Normal termination of Gaussian 09 at Wed Mar 27 11:18:23 2019.
|
2
G09/Large_core/Atoms/vdz/C.g09_zmat
Normal file
2
G09/Large_core/Atoms/vdz/C.g09_zmat
Normal file
@ -0,0 +1,2 @@
|
|||||||
|
0,3
|
||||||
|
C
|
8
G09/Large_core/Atoms/vdz/C.inp
Normal file
8
G09/Large_core/Atoms/vdz/C.inp
Normal file
@ -0,0 +1,8 @@
|
|||||||
|
#p ROCCSD(T) cc-pVDZ pop=full gfprint
|
||||||
|
|
||||||
|
G2
|
||||||
|
|
||||||
|
0,3
|
||||||
|
C
|
||||||
|
|
||||||
|
|
853
G09/Large_core/Atoms/vdz/C.out
Normal file
853
G09/Large_core/Atoms/vdz/C.out
Normal file
@ -0,0 +1,853 @@
|
|||||||
|
Entering Gaussian System, Link 0=g09
|
||||||
|
Input=C.inp
|
||||||
|
Output=C.out
|
||||||
|
Initial command:
|
||||||
|
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41712/Gau-1677.inp" -scrdir="/mnt/beegfs/tmpdir/41712/"
|
||||||
|
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 1678.
|
||||||
|
|
||||||
|
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
|
||||||
|
27-Mar-2019
|
||||||
|
******************************************
|
||||||
|
-------------------------------------
|
||||||
|
#p ROCCSD(T) cc-pVDZ pop=full gfprint
|
||||||
|
-------------------------------------
|
||||||
|
1/38=1/1;
|
||||||
|
2/12=2,17=6,18=5,40=1/2;
|
||||||
|
3/5=16,11=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=1/1,4;
|
||||||
|
9/5=7,14=2/13;
|
||||||
|
6/7=3/1;
|
||||||
|
99/5=1,9=1/99;
|
||||||
|
Leave Link 1 at Wed Mar 27 11:18:23 2019, MaxMem= 0 cpu: 0.0
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
|
||||||
|
--
|
||||||
|
G2
|
||||||
|
--
|
||||||
|
Symbolic Z-matrix:
|
||||||
|
Charge = 0 Multiplicity = 3
|
||||||
|
C
|
||||||
|
|
||||||
|
NAtoms= 1 NQM= 1 NQMF= 0 NMMI= 0 NMMIF= 0
|
||||||
|
NMic= 0 NMicF= 0.
|
||||||
|
Isotopes and Nuclear Properties:
|
||||||
|
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
|
||||||
|
in nuclear magnetons)
|
||||||
|
|
||||||
|
Atom 1
|
||||||
|
IAtWgt= 12
|
||||||
|
AtmWgt= 12.0000000
|
||||||
|
NucSpn= 0
|
||||||
|
AtZEff= 0.0000000
|
||||||
|
NQMom= 0.0000000
|
||||||
|
NMagM= 0.0000000
|
||||||
|
AtZNuc= 6.0000000
|
||||||
|
Leave Link 101 at Wed Mar 27 11:18:24 2019, MaxMem= 33554432 cpu: 0.2
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
|
||||||
|
Input orientation:
|
||||||
|
---------------------------------------------------------------------
|
||||||
|
Center Atomic Atomic Coordinates (Angstroms)
|
||||||
|
Number Number Type X Y Z
|
||||||
|
---------------------------------------------------------------------
|
||||||
|
1 6 0 0.000000 0.000000 0.000000
|
||||||
|
---------------------------------------------------------------------
|
||||||
|
Stoichiometry C(3)
|
||||||
|
Framework group OH[O(C)]
|
||||||
|
Deg. of freedom 0
|
||||||
|
Full point group OH NOp 48
|
||||||
|
Largest Abelian subgroup D2H NOp 8
|
||||||
|
Largest concise Abelian subgroup C1 NOp 1
|
||||||
|
Standard orientation:
|
||||||
|
---------------------------------------------------------------------
|
||||||
|
Center Atomic Atomic Coordinates (Angstroms)
|
||||||
|
Number Number Type X Y Z
|
||||||
|
---------------------------------------------------------------------
|
||||||
|
1 6 0 0.000000 0.000000 0.000000
|
||||||
|
---------------------------------------------------------------------
|
||||||
|
Leave Link 202 at Wed Mar 27 11:18:24 2019, MaxMem= 33554432 cpu: 0.0
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
|
||||||
|
Standard basis: CC-pVDZ (5D, 7F)
|
||||||
|
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
|
||||||
|
Ernie: 2 primitive shells out of 22 were deleted.
|
||||||
|
AO basis set (Overlap normalization):
|
||||||
|
Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.6665000000D+04 0.6935163173D-03
|
||||||
|
0.1000000000D+04 0.5341502433D-02
|
||||||
|
0.2280000000D+03 0.2713667141D-01
|
||||||
|
0.6471000000D+02 0.1019923853D+00
|
||||||
|
0.2106000000D+02 0.2755086365D+00
|
||||||
|
0.7495000000D+01 0.4510864331D+00
|
||||||
|
0.2797000000D+01 0.2875657448D+00
|
||||||
|
Atom C1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.6665000000D+04 0.7733547404D-05
|
||||||
|
0.2280000000D+03 0.2780721367D-03
|
||||||
|
0.6471000000D+02 -0.2578756542D-02
|
||||||
|
0.2106000000D+02 -0.8950876838D-02
|
||||||
|
0.7495000000D+01 -0.1060588547D+00
|
||||||
|
0.2797000000D+01 -0.1315176856D+00
|
||||||
|
0.5215000000D+00 0.1099486598D+01
|
||||||
|
Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.1596000000D+00 0.1000000000D+01
|
||||||
|
Atom C1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.9439000000D+01 0.5697925159D-01
|
||||||
|
0.2002000000D+01 0.3132072115D+00
|
||||||
|
0.5456000000D+00 0.7603767417D+00
|
||||||
|
Atom C1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.1517000000D+00 0.1000000000D+01
|
||||||
|
Atom C1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.5500000000D+00 0.1000000000D+01
|
||||||
|
There are 6 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 2 symmetry adapted cartesian basis functions of B1U symmetry.
|
||||||
|
There are 2 symmetry adapted cartesian basis functions of B2U symmetry.
|
||||||
|
There are 2 symmetry adapted cartesian basis functions of B3U symmetry.
|
||||||
|
There are 5 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 2 symmetry adapted basis functions of B1U symmetry.
|
||||||
|
There are 2 symmetry adapted basis functions of B2U symmetry.
|
||||||
|
There are 2 symmetry adapted basis functions of B3U symmetry.
|
||||||
|
14 basis functions, 33 primitive gaussians, 15 cartesian basis functions
|
||||||
|
4 alpha electrons 2 beta electrons
|
||||||
|
nuclear repulsion energy 0.0000000000 Hartrees.
|
||||||
|
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
|
||||||
|
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
|
||||||
|
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
|
||||||
|
NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
|
||||||
|
Integral buffers will be 131072 words long.
|
||||||
|
Raffenetti 2 integral format.
|
||||||
|
Two-electron integral symmetry is turned on.
|
||||||
|
Leave Link 301 at Wed Mar 27 11:18:24 2019, MaxMem= 33554432 cpu: 0.1
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
|
||||||
|
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
|
||||||
|
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
|
||||||
|
One-electron integrals computed using PRISM.
|
||||||
|
NBasis= 14 RedAO= T EigKep= 5.63D-01 NBF= 5 1 1 1 0 2 2 2
|
||||||
|
NBsUse= 14 1.00D-06 EigRej= -1.00D+00 NBFU= 5 1 1 1 0 2 2 2
|
||||||
|
Leave Link 302 at Wed Mar 27 11:18:24 2019, MaxMem= 33554432 cpu: 0.2
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
|
||||||
|
DipDrv: MaxL=1.
|
||||||
|
Leave Link 303 at Wed Mar 27 11:18:24 2019, MaxMem= 33554432 cpu: 0.0
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
|
||||||
|
ExpMin= 1.52D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
|
||||||
|
Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess.
|
||||||
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14
|
||||||
|
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
||||||
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
||||||
|
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
|
||||||
|
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
|
||||||
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||||||
|
Petite list used in FoFCou.
|
||||||
|
Harris En= -37.5235082275541
|
||||||
|
JPrj=0 DoOrth=F DoCkMO=F.
|
||||||
|
Initial guess orbital symmetries:
|
||||||
|
Occupied (A1G) (A1G) (T1U) (T1U)
|
||||||
|
Virtual (T1U) (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T2G)
|
||||||
|
(T2G) (T2G)
|
||||||
|
Leave Link 401 at Wed Mar 27 11:18:25 2019, MaxMem= 33554432 cpu: 0.2
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
|
||||||
|
Restricted open shell SCF:
|
||||||
|
Using DIIS extrapolation, IDIIS= 1040.
|
||||||
|
Integral symmetry usage will be decided dynamically.
|
||||||
|
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=855092.
|
||||||
|
IVT= 20457 IEndB= 20457 NGot= 33554432 MDV= 33530566
|
||||||
|
LenX= 33530566 LenY= 33529684
|
||||||
|
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= 105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||||||
|
Petite list used in FoFCou.
|
||||||
|
|
||||||
|
Cycle 1 Pass 1 IDiag 1:
|
||||||
|
Density matrix breaks symmetry, PCut= 1.00D-04
|
||||||
|
Density has only Abelian symmetry.
|
||||||
|
E= -37.6788169347414
|
||||||
|
DIIS: error= 4.77D-02 at cycle 1 NSaved= 1.
|
||||||
|
NSaved= 1 IEnMin= 1 EnMin= -37.6788169347414 IErMin= 1 ErrMin= 4.77D-02
|
||||||
|
ErrMax= 4.77D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-02 BMatP= 1.12D-02
|
||||||
|
IDIUse=3 WtCom= 5.23D-01 WtEn= 4.77D-01
|
||||||
|
Coeff-Com: 0.100D+01
|
||||||
|
Coeff-En: 0.100D+01
|
||||||
|
Coeff: 0.100D+01
|
||||||
|
Gap= 0.152 Goal= None Shift= 0.000
|
||||||
|
GapD= 0.152 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
|
||||||
|
Damping current iteration by 5.00D-01
|
||||||
|
RMSDP=5.51D-03 MaxDP=4.65D-02 OVMax= 1.34D-02
|
||||||
|
|
||||||
|
Cycle 2 Pass 1 IDiag 1:
|
||||||
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
||||||
|
Density has only Abelian symmetry.
|
||||||
|
E= -37.6805000852791 Delta-E= -0.001683150538 Rises=F Damp=T
|
||||||
|
DIIS: error= 2.35D-02 at cycle 2 NSaved= 2.
|
||||||
|
NSaved= 2 IEnMin= 2 EnMin= -37.6805000852791 IErMin= 2 ErrMin= 2.35D-02
|
||||||
|
ErrMax= 2.35D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-03 BMatP= 1.12D-02
|
||||||
|
IDIUse=3 WtCom= 7.65D-01 WtEn= 2.35D-01
|
||||||
|
Coeff-Com: -0.768D+00 0.177D+01
|
||||||
|
Coeff-En: 0.000D+00 0.100D+01
|
||||||
|
Coeff: -0.587D+00 0.159D+01
|
||||||
|
Gap= 0.135 Goal= None Shift= 0.000
|
||||||
|
RMSDP=1.21D-03 MaxDP=7.72D-03 DE=-1.68D-03 OVMax= 3.51D-03
|
||||||
|
|
||||||
|
Cycle 3 Pass 1 IDiag 1:
|
||||||
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
||||||
|
Density has only Abelian symmetry.
|
||||||
|
E= -37.6821944452183 Delta-E= -0.001694359939 Rises=F Damp=F
|
||||||
|
DIIS: error= 4.83D-03 at cycle 3 NSaved= 3.
|
||||||
|
NSaved= 3 IEnMin= 3 EnMin= -37.6821944452183 IErMin= 3 ErrMin= 4.83D-03
|
||||||
|
ErrMax= 4.83D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-04 BMatP= 2.49D-03
|
||||||
|
IDIUse=3 WtCom= 9.52D-01 WtEn= 4.83D-02
|
||||||
|
Coeff-Com: -0.358D+00 0.686D+00 0.672D+00
|
||||||
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
||||||
|
Coeff: -0.341D+00 0.653D+00 0.688D+00
|
||||||
|
Gap= 0.137 Goal= None Shift= 0.000
|
||||||
|
RMSDP=8.59D-04 MaxDP=9.00D-03 DE=-1.69D-03 OVMax= 9.41D-04
|
||||||
|
|
||||||
|
Cycle 4 Pass 1 IDiag 1:
|
||||||
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
||||||
|
Density has only Abelian symmetry.
|
||||||
|
E= -37.6823847967889 Delta-E= -0.000190351571 Rises=F Damp=F
|
||||||
|
DIIS: error= 1.81D-03 at cycle 4 NSaved= 4.
|
||||||
|
NSaved= 4 IEnMin= 4 EnMin= -37.6823847967889 IErMin= 4 ErrMin= 1.81D-03
|
||||||
|
ErrMax= 1.81D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.62D-05 BMatP= 1.97D-04
|
||||||
|
IDIUse=3 WtCom= 9.82D-01 WtEn= 1.81D-02
|
||||||
|
Coeff-Com: -0.581D+00 0.110D+01 0.144D+01-0.959D+00
|
||||||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||||||
|
Coeff: -0.571D+00 0.108D+01 0.142D+01-0.924D+00
|
||||||
|
Gap= 0.136 Goal= None Shift= 0.000
|
||||||
|
RMSDP=3.53D-04 MaxDP=3.74D-03 DE=-1.90D-04 OVMax= 2.77D-04
|
||||||
|
|
||||||
|
Cycle 5 Pass 1 IDiag 1:
|
||||||
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
||||||
|
Density has only Abelian symmetry.
|
||||||
|
E= -37.6823294033798 Delta-E= 0.000055393409 Rises=F Damp=F
|
||||||
|
DIIS: error= 2.99D-03 at cycle 5 NSaved= 5.
|
||||||
|
NSaved= 5 IEnMin= 4 EnMin= -37.6823847967889 IErMin= 4 ErrMin= 1.81D-03
|
||||||
|
ErrMax= 2.99D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.15D-05 BMatP= 2.62D-05
|
||||||
|
IDIUse=3 WtCom= 1.55D-01 WtEn= 8.45D-01
|
||||||
|
Rare condition: small coef for last iteration: 0.000D+00
|
||||||
|
Coeff-Com: 0.135D-01-0.330D-01 0.262D+00 0.308D+01-0.232D+01
|
||||||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||||||
|
Coeff: 0.135D-01-0.330D-01 0.262D+00 0.308D+01-0.232D+01
|
||||||
|
Gap= 0.138 Goal= None Shift= 0.000
|
||||||
|
RMSDP=9.52D-04 MaxDP=9.96D-03 DE= 5.54D-05 OVMax= 1.18D-03
|
||||||
|
|
||||||
|
Cycle 6 Pass 1 IDiag 1:
|
||||||
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
||||||
|
Density has only Abelian symmetry.
|
||||||
|
E= -37.6824177958124 Delta-E= -0.000088392433 Rises=F Damp=F
|
||||||
|
DIIS: error= 9.31D-05 at cycle 6 NSaved= 6.
|
||||||
|
NSaved= 6 IEnMin= 6 EnMin= -37.6824177958124 IErMin= 6 ErrMin= 9.31D-05
|
||||||
|
ErrMax= 9.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.94D-08 BMatP= 2.62D-05
|
||||||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||||
|
Coeff-Com: 0.158D-02-0.238D-02-0.272D-01-0.239D+00 0.216D+00 0.105D+01
|
||||||
|
Coeff: 0.158D-02-0.238D-02-0.272D-01-0.239D+00 0.216D+00 0.105D+01
|
||||||
|
Gap= 0.138 Goal= None Shift= 0.000
|
||||||
|
RMSDP=2.68D-05 MaxDP=2.81D-04 DE=-8.84D-05 OVMax= 3.23D-05
|
||||||
|
|
||||||
|
Cycle 7 Pass 1 IDiag 1:
|
||||||
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
||||||
|
Density has only Abelian symmetry.
|
||||||
|
E= -37.6824178810880 Delta-E= -0.000000085276 Rises=F Damp=F
|
||||||
|
DIIS: error= 6.18D-06 at cycle 7 NSaved= 7.
|
||||||
|
NSaved= 7 IEnMin= 7 EnMin= -37.6824178810880 IErMin= 7 ErrMin= 6.18D-06
|
||||||
|
ErrMax= 6.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-10 BMatP= 6.94D-08
|
||||||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||||
|
Coeff-Com: 0.113D-03-0.218D-03-0.254D-03 0.161D-03 0.301D-03-0.600D-01
|
||||||
|
Coeff-Com: 0.106D+01
|
||||||
|
Coeff: 0.113D-03-0.218D-03-0.254D-03 0.161D-03 0.301D-03-0.600D-01
|
||||||
|
Coeff: 0.106D+01
|
||||||
|
Gap= 0.138 Goal= None Shift= 0.000
|
||||||
|
RMSDP=1.72D-06 MaxDP=1.81D-05 DE=-8.53D-08 OVMax= 2.03D-06
|
||||||
|
|
||||||
|
Cycle 8 Pass 1 IDiag 1:
|
||||||
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
||||||
|
Density has only Abelian symmetry.
|
||||||
|
E= -37.6824178814615 Delta-E= -0.000000000373 Rises=F Damp=F
|
||||||
|
DIIS: error= 5.97D-07 at cycle 8 NSaved= 8.
|
||||||
|
NSaved= 8 IEnMin= 8 EnMin= -37.6824178814615 IErMin= 8 ErrMin= 5.97D-07
|
||||||
|
ErrMax= 5.97D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.86D-12 BMatP= 3.06D-10
|
||||||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||||
|
Coeff-Com: -0.111D-05 0.214D-05 0.141D-04 0.130D-03-0.374D-04 0.177D-02
|
||||||
|
Coeff-Com: -0.104D+00 0.110D+01
|
||||||
|
Coeff: -0.111D-05 0.214D-05 0.141D-04 0.130D-03-0.374D-04 0.177D-02
|
||||||
|
Coeff: -0.104D+00 0.110D+01
|
||||||
|
Gap= 0.138 Goal= None Shift= 0.000
|
||||||
|
RMSDP=1.86D-07 MaxDP=1.95D-06 DE=-3.73D-10 OVMax= 2.23D-07
|
||||||
|
|
||||||
|
Cycle 9 Pass 1 IDiag 1:
|
||||||
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
||||||
|
Density has only Abelian symmetry.
|
||||||
|
E= -37.6824178814650 Delta-E= -0.000000000004 Rises=F Damp=F
|
||||||
|
DIIS: error= 6.05D-09 at cycle 9 NSaved= 9.
|
||||||
|
NSaved= 9 IEnMin= 9 EnMin= -37.6824178814650 IErMin= 9 ErrMin= 6.05D-09
|
||||||
|
ErrMax= 6.05D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.94D-16 BMatP= 2.86D-12
|
||||||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||||
|
Large coefficients: NSaved= 9 BigCof= 0.00 CofMax= 10.00 Det=-2.40D-28
|
||||||
|
Inversion failed. Reducing to 8 matrices.
|
||||||
|
Large coefficients: NSaved= 8 BigCof= 0.00 CofMax= 10.00 Det=-7.77D-23
|
||||||
|
Inversion failed. Reducing to 7 matrices.
|
||||||
|
Large coefficients: NSaved= 7 BigCof= 0.00 CofMax= 10.00 Det=-8.27D-23
|
||||||
|
Inversion failed. Reducing to 6 matrices.
|
||||||
|
Coeff-Com: 0.541D-07-0.923D-07 0.540D-05-0.531D-03 0.144D-01 0.986D+00
|
||||||
|
Coeff: 0.541D-07-0.923D-07 0.540D-05-0.531D-03 0.144D-01 0.986D+00
|
||||||
|
Gap= 0.138 Goal= None Shift= 0.000
|
||||||
|
RMSDP=1.87D-09 MaxDP=1.96D-08 DE=-3.52D-12 OVMax= 2.25D-09
|
||||||
|
|
||||||
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
||||||
|
Density has only Abelian symmetry.
|
||||||
|
SCF Done: E(ROHF) = -37.6824178815 A.U. after 9 cycles
|
||||||
|
NFock= 9 Conv=0.19D-08 -V/T= 2.0000
|
||||||
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0000 S= 1.0000
|
||||||
|
<L.S>= 0.000000000000E+00
|
||||||
|
KE= 3.768242066609D+01 PE=-8.812950701280D+01 EE= 1.276466846525D+01
|
||||||
|
Annihilation of the first spin contaminant:
|
||||||
|
S**2 before annihilation 2.0000, after 2.0000
|
||||||
|
Leave Link 502 at Wed Mar 27 11:18:25 2019, MaxMem= 33554432 cpu: 0.2
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
||||||
|
Windowed orbitals will be sorted by symmetry type.
|
||||||
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
||||||
|
Density has only Abelian symmetry.
|
||||||
|
GenMOA: NOpAll= 48 NOp2=8 NOpUse= 8 JSym2X=1
|
||||||
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
||||||
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
||||||
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
||||||
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
||||||
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
||||||
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||||||
|
Petite list used in FoFCou.
|
||||||
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0000 S= 1.0000
|
||||||
|
ExpMin= 1.52D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
||||||
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
|
||||||
|
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
||||||
|
Largest valence mixing into a core orbital is 1.09D-04
|
||||||
|
Largest core mixing into a valence orbital is 4.33D-05
|
||||||
|
Largest valence mixing into a core orbital is 1.90D-04
|
||||||
|
Largest core mixing into a valence orbital is 1.24D-04
|
||||||
|
Range of M.O.s used for correlation: 2 14
|
||||||
|
NBasis= 14 NAE= 4 NBE= 2 NFC= 1 NFV= 0
|
||||||
|
NROrb= 13 NOA= 3 NOB= 1 NVA= 10 NVB= 12
|
||||||
|
Singles contribution to E2= -0.2826397644D-02
|
||||||
|
Leave Link 801 at Wed Mar 27 11:18:25 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= 3 LenV= 33387606
|
||||||
|
LASXX= 326 LTotXX= 326 LenRXX= 326
|
||||||
|
LTotAB= 470 MaxLAS= 4680 LenRXY= 4680
|
||||||
|
NonZer= 5499 LenScr= 720896 LnRSAI= 0
|
||||||
|
LnScr1= 0 LExtra= 0 Total= 725902
|
||||||
|
MaxDsk= -1 SrtSym= F ITran= 4
|
||||||
|
DoSDTr: NPSUse= 1
|
||||||
|
JobTyp=1 Pass 1: I= 1 to 3.
|
||||||
|
(rs|ai) integrals will be sorted in core.
|
||||||
|
Complete sort for first half transformation.
|
||||||
|
First half transformation complete.
|
||||||
|
Complete sort for second half transformation.
|
||||||
|
Second half transformation complete.
|
||||||
|
ModeAB= 2 MOrb= 1 LenV= 33387606
|
||||||
|
LASXX= 126 LTotXX= 126 LenRXX= 1560
|
||||||
|
LTotAB= 113 MaxLAS= 1560 LenRXY= 113
|
||||||
|
NonZer= 1833 LenScr= 720896 LnRSAI= 0
|
||||||
|
LnScr1= 0 LExtra= 0 Total= 722569
|
||||||
|
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 = 0.3493668254D-02 E2= -0.9475761797D-02
|
||||||
|
alpha-beta T2 = 0.1805713764D-01 E2= -0.4322584956D-01
|
||||||
|
beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00
|
||||||
|
ANorm= 0.1011447164D+01
|
||||||
|
E2 = -0.5552800900D-01 EUMP2 = -0.37737945890469D+02
|
||||||
|
(S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01
|
||||||
|
E(PUHF)= -0.37682417881D+02 E(PMP2)= -0.37737945890D+02
|
||||||
|
Leave Link 804 at Wed Mar 27 11:18:25 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=828711.
|
||||||
|
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= 105 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= 3 NAA= 3 NBB= 0.
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
||||||
|
NAB= 3 NAA= 3 NBB= 0.
|
||||||
|
MP4(R+Q)= 0.16634287D-01
|
||||||
|
Maximum subspace dimension= 5
|
||||||
|
Norm of the A-vectors is 6.8661680D-03 conv= 1.00D-05.
|
||||||
|
RLE energy= -0.0545111992
|
||||||
|
E3= -0.15596143D-01 EROMP3= -0.37753542033D+02
|
||||||
|
E4(SDQ)= -0.41388599D-02 ROMP4(SDQ)= -0.37757680893D+02
|
||||||
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
||||||
|
DE(Corr)= -0.54490572E-01 E(Corr)= -37.736908454
|
||||||
|
NORM(A)= 0.10109880D+01
|
||||||
|
Iteration Nr. 2
|
||||||
|
**********************
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
||||||
|
NAB= 3 NAA= 3 NBB= 0.
|
||||||
|
Norm of the A-vectors is 9.9544661D-02 conv= 1.00D-05.
|
||||||
|
RLE energy= -0.0554843881
|
||||||
|
DE(Corr)= -0.69778896E-01 E(CORR)= -37.752196778 Delta=-1.53D-02
|
||||||
|
NORM(A)= 0.10114096D+01
|
||||||
|
Iteration Nr. 3
|
||||||
|
**********************
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
||||||
|
NAB= 3 NAA= 3 NBB= 0.
|
||||||
|
Norm of the A-vectors is 9.5302171D-02 conv= 1.00D-05.
|
||||||
|
RLE energy= -0.0637102690
|
||||||
|
DE(Corr)= -0.70063583E-01 E(CORR)= -37.752481465 Delta=-2.85D-04
|
||||||
|
NORM(A)= 0.10156851D+01
|
||||||
|
Iteration Nr. 4
|
||||||
|
**********************
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
||||||
|
NAB= 3 NAA= 3 NBB= 0.
|
||||||
|
Norm of the A-vectors is 5.9080002D-02 conv= 1.00D-05.
|
||||||
|
RLE energy= -0.0709432685
|
||||||
|
DE(Corr)= -0.72742507E-01 E(CORR)= -37.755160388 Delta=-2.68D-03
|
||||||
|
NORM(A)= 0.10203034D+01
|
||||||
|
Iteration Nr. 5
|
||||||
|
**********************
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
||||||
|
NAB= 3 NAA= 3 NBB= 0.
|
||||||
|
Norm of the A-vectors is 2.6955864D-02 conv= 1.00D-05.
|
||||||
|
RLE energy= -0.0794143663
|
||||||
|
DE(Corr)= -0.75069426E-01 E(CORR)= -37.757487307 Delta=-2.33D-03
|
||||||
|
NORM(A)= 0.10265991D+01
|
||||||
|
Iteration Nr. 6
|
||||||
|
**********************
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
||||||
|
NAB= 3 NAA= 3 NBB= 0.
|
||||||
|
Norm of the A-vectors is 1.1151265D-02 conv= 1.00D-05.
|
||||||
|
RLE energy= -0.0768732804
|
||||||
|
DE(Corr)= -0.77718158E-01 E(CORR)= -37.760136040 Delta=-2.65D-03
|
||||||
|
NORM(A)= 0.10245704D+01
|
||||||
|
Iteration Nr. 7
|
||||||
|
**********************
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
||||||
|
NAB= 3 NAA= 3 NBB= 0.
|
||||||
|
Norm of the A-vectors is 3.7513555D-04 conv= 1.00D-05.
|
||||||
|
RLE energy= -0.0769392020
|
||||||
|
DE(Corr)= -0.76916520E-01 E(CORR)= -37.759334401 Delta= 8.02D-04
|
||||||
|
NORM(A)= 0.10246399D+01
|
||||||
|
Iteration Nr. 8
|
||||||
|
**********************
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
||||||
|
NAB= 3 NAA= 3 NBB= 0.
|
||||||
|
Norm of the A-vectors is 3.8187944D-05 conv= 1.00D-05.
|
||||||
|
RLE energy= -0.0769468914
|
||||||
|
DE(Corr)= -0.76944329E-01 E(CORR)= -37.759362210 Delta=-2.78D-05
|
||||||
|
NORM(A)= 0.10246467D+01
|
||||||
|
Iteration Nr. 9
|
||||||
|
**********************
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
||||||
|
NAB= 3 NAA= 3 NBB= 0.
|
||||||
|
Norm of the A-vectors is 4.7066666D-06 conv= 1.00D-05.
|
||||||
|
RLE energy= -0.0769471184
|
||||||
|
DE(Corr)= -0.76946970E-01 E(CORR)= -37.759364851 Delta=-2.64D-06
|
||||||
|
NORM(A)= 0.10246472D+01
|
||||||
|
Iteration Nr. 10
|
||||||
|
**********************
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
||||||
|
NAB= 3 NAA= 3 NBB= 0.
|
||||||
|
Norm of the A-vectors is 8.7125509D-07 conv= 1.00D-05.
|
||||||
|
RLE energy= -0.0769471960
|
||||||
|
DE(Corr)= -0.76947159E-01 E(CORR)= -37.759365040 Delta=-1.89D-07
|
||||||
|
NORM(A)= 0.10246473D+01
|
||||||
|
Iteration Nr. 11
|
||||||
|
**********************
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
||||||
|
NAB= 3 NAA= 3 NBB= 0.
|
||||||
|
Norm of the A-vectors is 1.4748395D-07 conv= 1.00D-05.
|
||||||
|
RLE energy= -0.0769471734
|
||||||
|
DE(Corr)= -0.76947186E-01 E(CORR)= -37.759365067 Delta=-2.69D-08
|
||||||
|
NORM(A)= 0.10246473D+01
|
||||||
|
CI/CC converged in 11 iterations to DelEn=-2.69D-08 Conv= 1.00D-07 ErrA1= 1.47D-07 Conv= 1.00D-05
|
||||||
|
Dominant configurations:
|
||||||
|
***********************
|
||||||
|
Spin Case I J A B Value
|
||||||
|
ABAB 2 2 5 3 -0.123397D+00
|
||||||
|
Largest amplitude= 1.23D-01
|
||||||
|
Time for triples= 0.29 seconds.
|
||||||
|
T4(CCSD)= -0.95057434D-03
|
||||||
|
T5(CCSD)= -0.86857622D-05
|
||||||
|
CCSD(T)= -0.37760324327D+02
|
||||||
|
Discarding MO integrals.
|
||||||
|
Leave Link 913 at Wed Mar 27 11:18:30 2019, MaxMem= 33554432 cpu: 2.0
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
||||||
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
||||||
|
|
||||||
|
**********************************************************************
|
||||||
|
|
||||||
|
Population analysis using the SCF density.
|
||||||
|
|
||||||
|
**********************************************************************
|
||||||
|
|
||||||
|
Orbital symmetries:
|
||||||
|
Occupied (A1G) (A1G) (?A) (?A)
|
||||||
|
Virtual (?A) (?A) (?A) (?A) (A1G) (EG) (T2G) (T2G) (T2G)
|
||||||
|
(EG)
|
||||||
|
Unable to determine electronic state: an orbital has unidentified symmetry.
|
||||||
|
Alpha occ. eigenvalues -- -11.34611 -0.81906 -0.43022 -0.43022
|
||||||
|
Alpha virt. eigenvalues -- 0.03718 0.63520 0.63520 0.71549 0.72115
|
||||||
|
Alpha virt. eigenvalues -- 1.33549 1.33549 1.36099 1.36099 1.36985
|
||||||
|
Molecular Orbital Coefficients:
|
||||||
|
1 2 3 4 5
|
||||||
|
(A1G)--O (A1G)--O O O V
|
||||||
|
Eigenvalues -- -11.34611 -0.81906 -0.43022 -0.43022 0.03718
|
||||||
|
1 1 C 1S 0.99782 -0.21529 0.00000 0.00000 0.00000
|
||||||
|
2 2S 0.01345 0.49527 0.00000 0.00000 0.00000
|
||||||
|
3 3S -0.00363 0.58049 0.00000 0.00000 0.00000
|
||||||
|
4 4PX 0.00000 0.00000 0.00000 0.00000 0.46364
|
||||||
|
5 4PY 0.00000 0.00000 0.00000 0.66883 0.00000
|
||||||
|
6 4PZ 0.00000 0.00000 0.66883 0.00000 0.00000
|
||||||
|
7 5PX 0.00000 0.00000 0.00000 0.00000 0.67348
|
||||||
|
8 5PY 0.00000 0.00000 0.00000 0.46883 0.00000
|
||||||
|
9 5PZ 0.00000 0.00000 0.46883 0.00000 0.00000
|
||||||
|
10 6D 0 0.00022 0.00126 0.00000 0.00000 0.00000
|
||||||
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
13 6D+2 -0.00038 -0.00218 0.00000 0.00000 0.00000
|
||||||
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
6 7 8 9 10
|
||||||
|
V V V (A1G)--V (EG)--V
|
||||||
|
Eigenvalues -- 0.63520 0.63520 0.71549 0.72115 1.33549
|
||||||
|
1 1 C 1S 0.00000 0.00000 0.00000 -0.05505 0.00000
|
||||||
|
2 2S 0.00000 0.00000 0.00000 1.60278 0.00000
|
||||||
|
3 3S 0.00000 0.00000 0.00000 -1.56450 0.00000
|
||||||
|
4 4PX 0.00000 0.00000 1.08500 0.00000 0.00000
|
||||||
|
5 4PY 0.00000 -0.97203 0.00000 0.00000 0.00000
|
||||||
|
6 4PZ -0.97203 0.00000 0.00000 0.00000 0.00000
|
||||||
|
7 5PX 0.00000 0.00000 -0.96882 0.00000 0.00000
|
||||||
|
8 5PY 0.00000 1.08277 0.00000 0.00000 0.00000
|
||||||
|
9 5PZ 1.08277 0.00000 0.00000 0.00000 0.00000
|
||||||
|
10 6D 0 0.00000 0.00000 0.00000 0.00266 0.86603
|
||||||
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
13 6D+2 0.00000 0.00000 0.00000 -0.00461 0.50000
|
||||||
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
11 12 13 14
|
||||||
|
(T2G)--V (T2G)--V (T2G)--V (EG)--V
|
||||||
|
Eigenvalues -- 1.33549 1.36099 1.36099 1.36985
|
||||||
|
1 1 C 1S 0.00000 0.00000 0.00000 -0.00040
|
||||||
|
2 2S 0.00000 0.00000 0.00000 0.00978
|
||||||
|
3 3S 0.00000 0.00000 0.00000 -0.00687
|
||||||
|
4 4PX 0.00000 0.00000 0.00000 0.00000
|
||||||
|
5 4PY 0.00000 0.00000 0.00000 0.00000
|
||||||
|
6 4PZ 0.00000 0.00000 0.00000 0.00000
|
||||||
|
7 5PX 0.00000 0.00000 0.00000 0.00000
|
||||||
|
8 5PY 0.00000 0.00000 0.00000 0.00000
|
||||||
|
9 5PZ 0.00000 0.00000 0.00000 0.00000
|
||||||
|
10 6D 0 0.00000 0.00000 0.00000 -0.49999
|
||||||
|
11 6D+1 0.00000 0.00000 1.00000 0.00000
|
||||||
|
12 6D-1 1.00000 0.00000 0.00000 0.00000
|
||||||
|
13 6D+2 0.00000 0.00000 0.00000 0.86601
|
||||||
|
14 6D-2 0.00000 1.00000 0.00000 0.00000
|
||||||
|
Alpha Density Matrix:
|
||||||
|
1 2 3 4 5
|
||||||
|
1 1 C 1S 1.04200
|
||||||
|
2 2S -0.09320 0.24547
|
||||||
|
3 3S -0.12860 0.28745 0.33698
|
||||||
|
4 4PX 0.00000 0.00000 0.00000 0.00000
|
||||||
|
5 4PY 0.00000 0.00000 0.00000 0.00000 0.44734
|
||||||
|
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
8 5PY 0.00000 0.00000 0.00000 0.00000 0.31357
|
||||||
|
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
10 6D 0 -0.00005 0.00063 0.00073 0.00000 0.00000
|
||||||
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
13 6D+2 0.00009 -0.00108 -0.00126 0.00000 0.00000
|
||||||
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
6 7 8 9 10
|
||||||
|
6 4PZ 0.44734
|
||||||
|
7 5PX 0.00000 0.00000
|
||||||
|
8 5PY 0.00000 0.00000 0.21980
|
||||||
|
9 5PZ 0.31357 0.00000 0.00000 0.21980
|
||||||
|
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
11 12 13 14
|
||||||
|
11 6D+1 0.00000
|
||||||
|
12 6D-1 0.00000 0.00000
|
||||||
|
13 6D+2 0.00000 0.00000 0.00000
|
||||||
|
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
||||||
|
Beta Density Matrix:
|
||||||
|
1 2 3 4 5
|
||||||
|
1 1 C 1S 1.04200
|
||||||
|
2 2S -0.09320 0.24547
|
||||||
|
3 3S -0.12860 0.28745 0.33698
|
||||||
|
4 4PX 0.00000 0.00000 0.00000 0.00000
|
||||||
|
5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
10 6D 0 -0.00005 0.00063 0.00073 0.00000 0.00000
|
||||||
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
13 6D+2 0.00009 -0.00108 -0.00126 0.00000 0.00000
|
||||||
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
6 7 8 9 10
|
||||||
|
6 4PZ 0.00000
|
||||||
|
7 5PX 0.00000 0.00000
|
||||||
|
8 5PY 0.00000 0.00000 0.00000
|
||||||
|
9 5PZ 0.00000 0.00000 0.00000 0.00000
|
||||||
|
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
11 12 13 14
|
||||||
|
11 6D+1 0.00000
|
||||||
|
12 6D-1 0.00000 0.00000
|
||||||
|
13 6D+2 0.00000 0.00000 0.00000
|
||||||
|
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
||||||
|
Full Mulliken population analysis:
|
||||||
|
1 2 3 4 5
|
||||||
|
1 1 C 1S 2.08400
|
||||||
|
2 2S -0.03843 0.49094
|
||||||
|
3 3S -0.04619 0.46016 0.67397
|
||||||
|
4 4PX 0.00000 0.00000 0.00000 0.00000
|
||||||
|
5 4PY 0.00000 0.00000 0.00000 0.00000 0.44734
|
||||||
|
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
8 5PY 0.00000 0.00000 0.00000 0.00000 0.16643
|
||||||
|
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
6 7 8 9 10
|
||||||
|
6 4PZ 0.44734
|
||||||
|
7 5PX 0.00000 0.00000
|
||||||
|
8 5PY 0.00000 0.00000 0.21980
|
||||||
|
9 5PZ 0.16643 0.00000 0.00000 0.21980
|
||||||
|
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
11 12 13 14
|
||||||
|
11 6D+1 0.00000
|
||||||
|
12 6D-1 0.00000 0.00000
|
||||||
|
13 6D+2 0.00000 0.00000 0.00001
|
||||||
|
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
||||||
|
Gross orbital populations:
|
||||||
|
Total Alpha Beta Spin
|
||||||
|
1 1 C 1S 1.99938 0.99969 0.99969 0.00000
|
||||||
|
2 2S 0.91267 0.45634 0.45634 0.00000
|
||||||
|
3 3S 1.08794 0.54397 0.54397 0.00000
|
||||||
|
4 4PX 0.00000 0.00000 0.00000 0.00000
|
||||||
|
5 4PY 0.61377 0.61377 0.00000 0.61377
|
||||||
|
6 4PZ 0.61377 0.61377 0.00000 0.61377
|
||||||
|
7 5PX 0.00000 0.00000 0.00000 0.00000
|
||||||
|
8 5PY 0.38623 0.38623 0.00000 0.38623
|
||||||
|
9 5PZ 0.38623 0.38623 0.00000 0.38623
|
||||||
|
10 6D 0 0.00000 0.00000 0.00000 0.00000
|
||||||
|
11 6D+1 0.00000 0.00000 0.00000 0.00000
|
||||||
|
12 6D-1 0.00000 0.00000 0.00000 0.00000
|
||||||
|
13 6D+2 0.00001 0.00000 0.00000 0.00000
|
||||||
|
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
||||||
|
Condensed to atoms (all electrons):
|
||||||
|
1
|
||||||
|
1 C 6.000000
|
||||||
|
Atomic-Atomic Spin Densities.
|
||||||
|
1
|
||||||
|
1 C 2.000000
|
||||||
|
Mulliken charges and spin densities:
|
||||||
|
1 2
|
||||||
|
1 C 0.000000 2.000000
|
||||||
|
Sum of Mulliken charges = 0.00000 2.00000
|
||||||
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
||||||
|
1 2
|
||||||
|
1 C 0.000000 2.000000
|
||||||
|
Electronic spatial extent (au): <R**2>= 13.5786
|
||||||
|
Charge= 0.0000 electrons
|
||||||
|
Dipole moment (field-independent basis, Debye):
|
||||||
|
X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000
|
||||||
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
||||||
|
XX= -4.7627 YY= -6.7505 ZZ= -6.7505
|
||||||
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||||||
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
||||||
|
XX= 1.3252 YY= -0.6626 ZZ= -0.6626
|
||||||
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||||||
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
||||||
|
XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000
|
||||||
|
XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
|
||||||
|
YYZ= 0.0000 XYZ= 0.0000
|
||||||
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
||||||
|
XXXX= -4.4388 YYYY= -8.1208 ZZZZ= -8.1208 XXXY= 0.0000
|
||||||
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
||||||
|
ZZZY= 0.0000 XXYY= -2.0933 XXZZ= -2.0933 YYZZ= -2.7069
|
||||||
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
||||||
|
N-N= 0.000000000000D+00 E-N=-8.812950706863D+01 KE= 3.768242066609D+01
|
||||||
|
Symmetry AG KE= 3.518100849965D+01
|
||||||
|
Symmetry B1G KE= 1.411052312687D-37
|
||||||
|
Symmetry B2G KE= 1.411052312687D-37
|
||||||
|
Symmetry B3G KE=-7.389769023305D-54
|
||||||
|
Symmetry AU KE= 0.000000000000D+00
|
||||||
|
Symmetry B1U KE= 1.250706083221D+00
|
||||||
|
Symmetry B2U KE= 1.250706083221D+00
|
||||||
|
Symmetry B3U KE= 4.689396708865D-33
|
||||||
|
Orbital energies and kinetic energies (alpha):
|
||||||
|
1 2
|
||||||
|
1 (A1G)--O -11.346109 16.059047
|
||||||
|
2 (A1G)--O -0.819058 1.531457
|
||||||
|
3 O -0.430223 1.250706
|
||||||
|
4 O -0.430223 1.250706
|
||||||
|
5 V 0.037182 0.836963
|
||||||
|
6 V 0.635204 1.806554
|
||||||
|
7 V 0.635204 1.806554
|
||||||
|
8 V 0.715486 2.220298
|
||||||
|
9 (A1G)--V 0.721145 1.966023
|
||||||
|
10 (EG)--V 1.335493 1.925000
|
||||||
|
11 (T2G)--V 1.335493 1.925000
|
||||||
|
12 (T2G)--V 1.360995 1.925000
|
||||||
|
13 (T2G)--V 1.360995 1.925000
|
||||||
|
14 (EG)--V 1.369846 1.925013
|
||||||
|
Total kinetic energy from orbitals= 4.018383283254D+01
|
||||||
|
Isotropic Fermi Contact Couplings
|
||||||
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
||||||
|
1 C(13) 0.00000 0.00000 0.00000 0.00000
|
||||||
|
--------------------------------------------------------
|
||||||
|
Center ---- Spin Dipole Couplings ----
|
||||||
|
3XX-RR 3YY-RR 3ZZ-RR
|
||||||
|
--------------------------------------------------------
|
||||||
|
1 Atom -1.283681 0.641840 0.641840
|
||||||
|
--------------------------------------------------------
|
||||||
|
XY XZ YZ
|
||||||
|
--------------------------------------------------------
|
||||||
|
1 Atom 0.000000 0.000000 0.000000
|
||||||
|
--------------------------------------------------------
|
||||||
|
|
||||||
|
|
||||||
|
---------------------------------------------------------------------------------
|
||||||
|
Anisotropic Spin Dipole Couplings in Principal Axis System
|
||||||
|
---------------------------------------------------------------------------------
|
||||||
|
|
||||||
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
||||||
|
|
||||||
|
Baa -1.2837 -172.258 -61.466 -57.459 1.0000 0.0000 0.0000
|
||||||
|
1 C(13) Bbb 0.6418 86.129 30.733 28.729 0.0000 1.0000 0.0000
|
||||||
|
Bcc 0.6418 86.129 30.733 28.729 0.0000 0.0000 1.0000
|
||||||
|
|
||||||
|
|
||||||
|
---------------------------------------------------------------------------------
|
||||||
|
|
||||||
|
No NMR shielding tensors so no spin-rotation constants.
|
||||||
|
Leave Link 601 at Wed Mar 27 11:18:30 2019, MaxMem= 33554432 cpu: 0.2
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
||||||
|
1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\C1(3)\LOOS\27-Mar-2019\0
|
||||||
|
\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,3\C\\Version=ES64L-G09R
|
||||||
|
evD.01\HF=-37.6824179\MP2=-37.7379459\MP3=-37.753542\PUHF=-37.6824179\
|
||||||
|
PMP2-0=-37.7379459\MP4SDQ=-37.7576809\CCSD=-37.7593651\CCSD(T)=-37.760
|
||||||
|
3243\RMSD=1.869e-09\PG=OH [O(C1)]\\@
|
||||||
|
|
||||||
|
|
||||||
|
IT PROBABLY IS NOT POSSIBLE FOR A SCIENTIST TO INTERROGATE NATURE
|
||||||
|
FROM A WHOLLY DISINTERESTED VIEWPOINT.
|
||||||
|
EVEN IF HE HAS NO PARTICULAR AXE TO GRIND, HE IS LIKELY TO HAVE
|
||||||
|
A DISTINCTIVE WAY OF VIEWING NATURE.
|
||||||
|
|
||||||
|
-- JOHN LOSEE
|
||||||
|
Job cpu time: 0 days 0 hours 0 minutes 3.9 seconds.
|
||||||
|
File lengths (MBytes): RWF= 48 Int= 0 D2E= 0 Chk= 1 Scr= 1
|
||||||
|
Normal termination of Gaussian 09 at Wed Mar 27 11:18:31 2019.
|
2
G09/Large_core/Atoms/vdz/Cl.g09_zmat
Normal file
2
G09/Large_core/Atoms/vdz/Cl.g09_zmat
Normal file
@ -0,0 +1,2 @@
|
|||||||
|
0,2
|
||||||
|
Cl
|
8
G09/Large_core/Atoms/vdz/Cl.inp
Normal file
8
G09/Large_core/Atoms/vdz/Cl.inp
Normal file
@ -0,0 +1,8 @@
|
|||||||
|
#p ROCCSD(T) cc-pVDZ pop=full gfprint
|
||||||
|
|
||||||
|
G2
|
||||||
|
|
||||||
|
0,2
|
||||||
|
Cl
|
||||||
|
|
||||||
|
|
898
G09/Large_core/Atoms/vdz/Cl.out
Normal file
898
G09/Large_core/Atoms/vdz/Cl.out
Normal file
@ -0,0 +1,898 @@
|
|||||||
|
Entering Gaussian System, Link 0=g09
|
||||||
|
Input=Cl.inp
|
||||||
|
Output=Cl.out
|
||||||
|
Initial command:
|
||||||
|
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41712/Gau-1679.inp" -scrdir="/mnt/beegfs/tmpdir/41712/"
|
||||||
|
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 1680.
|
||||||
|
|
||||||
|
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
|
||||||
|
27-Mar-2019
|
||||||
|
******************************************
|
||||||
|
-------------------------------------
|
||||||
|
#p ROCCSD(T) cc-pVDZ pop=full gfprint
|
||||||
|
-------------------------------------
|
||||||
|
1/38=1/1;
|
||||||
|
2/12=2,17=6,18=5,40=1/2;
|
||||||
|
3/5=16,11=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=1/1,4;
|
||||||
|
9/5=7,14=2/13;
|
||||||
|
6/7=3/1;
|
||||||
|
99/5=1,9=1/99;
|
||||||
|
Leave Link 1 at Wed Mar 27 11:18:31 2019, MaxMem= 0 cpu: 0.0
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
|
||||||
|
--
|
||||||
|
G2
|
||||||
|
--
|
||||||
|
Symbolic Z-matrix:
|
||||||
|
Charge = 0 Multiplicity = 2
|
||||||
|
Cl
|
||||||
|
|
||||||
|
NAtoms= 1 NQM= 1 NQMF= 0 NMMI= 0 NMMIF= 0
|
||||||
|
NMic= 0 NMicF= 0.
|
||||||
|
Isotopes and Nuclear Properties:
|
||||||
|
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
|
||||||
|
in nuclear magnetons)
|
||||||
|
|
||||||
|
Atom 1
|
||||||
|
IAtWgt= 35
|
||||||
|
AtmWgt= 34.9688527
|
||||||
|
NucSpn= 3
|
||||||
|
AtZEff= 0.0000000
|
||||||
|
NQMom= -8.1650000
|
||||||
|
NMagM= 0.8218740
|
||||||
|
AtZNuc= 17.0000000
|
||||||
|
Leave Link 101 at Wed Mar 27 11:18:31 2019, MaxMem= 33554432 cpu: 0.2
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
|
||||||
|
Input orientation:
|
||||||
|
---------------------------------------------------------------------
|
||||||
|
Center Atomic Atomic Coordinates (Angstroms)
|
||||||
|
Number Number Type X Y Z
|
||||||
|
---------------------------------------------------------------------
|
||||||
|
1 17 0 0.000000 0.000000 0.000000
|
||||||
|
---------------------------------------------------------------------
|
||||||
|
Stoichiometry Cl(2)
|
||||||
|
Framework group OH[O(Cl)]
|
||||||
|
Deg. of freedom 0
|
||||||
|
Full point group OH NOp 48
|
||||||
|
Largest Abelian subgroup D2H NOp 8
|
||||||
|
Largest concise Abelian subgroup C1 NOp 1
|
||||||
|
Standard orientation:
|
||||||
|
---------------------------------------------------------------------
|
||||||
|
Center Atomic Atomic Coordinates (Angstroms)
|
||||||
|
Number Number Type X Y Z
|
||||||
|
---------------------------------------------------------------------
|
||||||
|
1 17 0 0.000000 0.000000 0.000000
|
||||||
|
---------------------------------------------------------------------
|
||||||
|
Leave Link 202 at Wed Mar 27 11:18:31 2019, MaxMem= 33554432 cpu: 0.0
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
|
||||||
|
Standard basis: CC-pVDZ (5D, 7F)
|
||||||
|
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
|
||||||
|
Ernie: 10 primitive shells out of 50 were deleted.
|
||||||
|
AO basis set (Overlap normalization):
|
||||||
|
Atom Cl1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.1279000000D+06 0.2408031561D-03
|
||||||
|
0.1917000000D+05 0.1868281399D-02
|
||||||
|
0.4363000000D+04 0.9694154040D-02
|
||||||
|
0.1236000000D+04 0.3925828587D-01
|
||||||
|
0.4036000000D+03 0.1257356400D+00
|
||||||
|
0.1457000000D+03 0.2988351996D+00
|
||||||
|
0.5681000000D+02 0.4208754485D+00
|
||||||
|
0.2323000000D+02 0.2365405891D+00
|
||||||
|
0.6644000000D+01 0.2173229091D-01
|
||||||
|
Atom Cl1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.4363000000D+04 -0.5509651144D-04
|
||||||
|
0.1236000000D+04 -0.1827052095D-03
|
||||||
|
0.4036000000D+03 -0.3349963673D-02
|
||||||
|
0.1457000000D+03 -0.1551112657D-01
|
||||||
|
0.5681000000D+02 -0.8105480450D-01
|
||||||
|
0.2323000000D+02 -0.6242986825D-01
|
||||||
|
0.6644000000D+01 0.5017502668D+00
|
||||||
|
0.2575000000D+01 0.6035924775D+00
|
||||||
|
Atom Cl1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.4363000000D+04 -0.8775576945D-05
|
||||||
|
0.1236000000D+04 0.3255402581D-04
|
||||||
|
0.1457000000D+03 0.1779675118D-02
|
||||||
|
0.5681000000D+02 0.5055938978D-02
|
||||||
|
0.2323000000D+02 0.1351339040D-01
|
||||||
|
0.6644000000D+01 -0.1324943422D+00
|
||||||
|
0.2575000000D+01 -0.4360576759D+00
|
||||||
|
0.5371000000D+00 0.1237601371D+01
|
||||||
|
Atom Cl1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.1938000000D+00 0.1000000000D+01
|
||||||
|
Atom Cl1 Shell 5 P 6 bf 5 - 7 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.4176000000D+03 0.5264464995D-02
|
||||||
|
0.9833000000D+02 0.3986808520D-01
|
||||||
|
0.3104000000D+02 0.1648068774D+00
|
||||||
|
0.1119000000D+02 0.3876806852D+00
|
||||||
|
0.4249000000D+01 0.4575650195D+00
|
||||||
|
0.1624000000D+01 0.1513597742D+00
|
||||||
|
Atom Cl1 Shell 6 P 6 bf 8 - 10 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.9833000000D+02 0.1400555738D-03
|
||||||
|
0.3104000000D+02 -0.3104349717D-02
|
||||||
|
0.1119000000D+02 -0.7983955198D-02
|
||||||
|
0.4249000000D+01 -0.4288879095D-01
|
||||||
|
0.1624000000D+01 0.1968140533D+00
|
||||||
|
0.5322000000D+00 0.8722929134D+00
|
||||||
|
Atom Cl1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.1620000000D+00 0.1000000000D+01
|
||||||
|
Atom Cl1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.6000000000D+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, 71 primitive gaussians, 19 cartesian basis functions
|
||||||
|
9 alpha electrons 8 beta electrons
|
||||||
|
nuclear repulsion energy 0.0000000000 Hartrees.
|
||||||
|
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
|
||||||
|
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
|
||||||
|
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
|
||||||
|
NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
|
||||||
|
Integral buffers will be 131072 words long.
|
||||||
|
Raffenetti 2 integral format.
|
||||||
|
Two-electron integral symmetry is turned on.
|
||||||
|
Leave Link 301 at Wed Mar 27 11:18:31 2019, MaxMem= 33554432 cpu: 0.1
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
|
||||||
|
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
|
||||||
|
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
|
||||||
|
One-electron integrals computed using PRISM.
|
||||||
|
NBasis= 18 RedAO= T EigKep= 4.02D-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 Wed Mar 27 11:18:32 2019, MaxMem= 33554432 cpu: 0.2
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
|
||||||
|
DipDrv: MaxL=1.
|
||||||
|
Leave Link 303 at Wed Mar 27 11:18:32 2019, MaxMem= 33554432 cpu: 0.1
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
|
||||||
|
ExpMin= 1.62D-01 ExpMax= 1.28D+05 ExpMxC= 1.24D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
|
||||||
|
Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
|
||||||
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
|
||||||
|
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
||||||
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
||||||
|
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
|
||||||
|
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
|
||||||
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||||||
|
Petite list used in FoFCou.
|
||||||
|
Harris En= -458.949615759758
|
||||||
|
JPrj=0 DoOrth=F DoCkMO=F.
|
||||||
|
Initial guess orbital symmetries:
|
||||||
|
Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U)
|
||||||
|
(T1U)
|
||||||
|
Virtual (T1U) (T1U) (T1U) (A1G) (T2G) (T2G) (T2G) (EG)
|
||||||
|
(EG)
|
||||||
|
Leave Link 401 at Wed Mar 27 11:18:32 2019, MaxMem= 33554432 cpu: 0.2
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
|
||||||
|
Restricted open shell SCF:
|
||||||
|
Using DIIS extrapolation, IDIIS= 1040.
|
||||||
|
Integral symmetry usage will be decided dynamically.
|
||||||
|
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=876837.
|
||||||
|
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:
|
||||||
|
Density matrix breaks symmetry, PCut= 1.00D-04
|
||||||
|
Density has only Abelian symmetry.
|
||||||
|
E= -459.459919593871
|
||||||
|
DIIS: error= 6.50D-02 at cycle 1 NSaved= 1.
|
||||||
|
NSaved= 1 IEnMin= 1 EnMin= -459.459919593871 IErMin= 1 ErrMin= 6.50D-02
|
||||||
|
ErrMax= 6.50D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.54D-02 BMatP= 3.54D-02
|
||||||
|
IDIUse=3 WtCom= 3.50D-01 WtEn= 6.50D-01
|
||||||
|
Coeff-Com: 0.100D+01
|
||||||
|
Coeff-En: 0.100D+01
|
||||||
|
Coeff: 0.100D+01
|
||||||
|
Gap= 0.915 Goal= None Shift= 0.000
|
||||||
|
GapD= 0.915 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
|
||||||
|
RMSDP=4.46D-03 MaxDP=4.63D-02 OVMax= 0.00D+00
|
||||||
|
|
||||||
|
Cycle 2 Pass 1 IDiag 1:
|
||||||
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
||||||
|
Density has only Abelian symmetry.
|
||||||
|
E= -459.467057548411 Delta-E= -0.007137954540 Rises=F Damp=F
|
||||||
|
DIIS: error= 3.16D-03 at cycle 2 NSaved= 2.
|
||||||
|
NSaved= 2 IEnMin= 2 EnMin= -459.467057548411 IErMin= 2 ErrMin= 3.16D-03
|
||||||
|
ErrMax= 3.16D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-04 BMatP= 3.54D-02
|
||||||
|
IDIUse=3 WtCom= 9.68D-01 WtEn= 3.16D-02
|
||||||
|
Coeff-Com: 0.119D-01 0.988D+00
|
||||||
|
Coeff-En: 0.000D+00 0.100D+01
|
||||||
|
Coeff: 0.115D-01 0.989D+00
|
||||||
|
Gap= 0.912 Goal= None Shift= 0.000
|
||||||
|
RMSDP=9.87D-04 MaxDP=8.07D-03 DE=-7.14D-03 OVMax= 0.00D+00
|
||||||
|
|
||||||
|
Cycle 3 Pass 1 IDiag 1:
|
||||||
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
||||||
|
Density has only Abelian symmetry.
|
||||||
|
E= -459.467173364501 Delta-E= -0.000115816090 Rises=F Damp=F
|
||||||
|
DIIS: error= 7.99D-04 at cycle 3 NSaved= 3.
|
||||||
|
NSaved= 3 IEnMin= 3 EnMin= -459.467173364501 IErMin= 3 ErrMin= 7.99D-04
|
||||||
|
ErrMax= 7.99D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.32D-06 BMatP= 1.18D-04
|
||||||
|
IDIUse=3 WtCom= 9.92D-01 WtEn= 7.99D-03
|
||||||
|
Coeff-Com: -0.557D-02 0.169D+00 0.836D+00
|
||||||
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
||||||
|
Coeff: -0.553D-02 0.168D+00 0.838D+00
|
||||||
|
Gap= 0.913 Goal= None Shift= 0.000
|
||||||
|
RMSDP=2.03D-04 MaxDP=2.95D-03 DE=-1.16D-04 OVMax= 0.00D+00
|
||||||
|
|
||||||
|
Cycle 4 Pass 1 IDiag 1:
|
||||||
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
||||||
|
Density has only Abelian symmetry.
|
||||||
|
E= -459.467180408063 Delta-E= -0.000007043562 Rises=F Damp=F
|
||||||
|
DIIS: error= 4.89D-05 at cycle 4 NSaved= 4.
|
||||||
|
NSaved= 4 IEnMin= 4 EnMin= -459.467180408063 IErMin= 4 ErrMin= 4.89D-05
|
||||||
|
ErrMax= 4.89D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.24D-08 BMatP= 8.32D-06
|
||||||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||||
|
Coeff-Com: 0.510D-03-0.245D-01-0.828D-01 0.111D+01
|
||||||
|
Coeff: 0.510D-03-0.245D-01-0.828D-01 0.111D+01
|
||||||
|
Gap= 0.913 Goal= None Shift= 0.000
|
||||||
|
RMSDP=1.54D-05 MaxDP=1.49D-04 DE=-7.04D-06 OVMax= 0.00D+00
|
||||||
|
|
||||||
|
Cycle 5 Pass 1 IDiag 1:
|
||||||
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
||||||
|
Density has only Abelian symmetry.
|
||||||
|
E= -459.467180438236 Delta-E= -0.000000030173 Rises=F Damp=F
|
||||||
|
DIIS: error= 2.75D-06 at cycle 5 NSaved= 5.
|
||||||
|
NSaved= 5 IEnMin= 5 EnMin= -459.467180438236 IErMin= 5 ErrMin= 2.75D-06
|
||||||
|
ErrMax= 2.75D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.23D-11 BMatP= 2.24D-08
|
||||||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||||
|
Coeff-Com: -0.107D-04 0.931D-03 0.128D-02-0.820D-01 0.108D+01
|
||||||
|
Coeff: -0.107D-04 0.931D-03 0.128D-02-0.820D-01 0.108D+01
|
||||||
|
Gap= 0.913 Goal= None Shift= 0.000
|
||||||
|
RMSDP=8.83D-07 MaxDP=1.31D-05 DE=-3.02D-08 OVMax= 0.00D+00
|
||||||
|
|
||||||
|
Cycle 6 Pass 1 IDiag 1:
|
||||||
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
||||||
|
Density has only Abelian symmetry.
|
||||||
|
E= -459.467180438319 Delta-E= -0.000000000083 Rises=F Damp=F
|
||||||
|
DIIS: error= 8.06D-08 at cycle 6 NSaved= 6.
|
||||||
|
NSaved= 6 IEnMin= 6 EnMin= -459.467180438319 IErMin= 6 ErrMin= 8.06D-08
|
||||||
|
ErrMax= 8.06D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.34D-14 BMatP= 7.23D-11
|
||||||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||||
|
Coeff-Com: 0.658D-06-0.616D-04-0.818D-04 0.635D-02-0.890D-01 0.108D+01
|
||||||
|
Coeff: 0.658D-06-0.616D-04-0.818D-04 0.635D-02-0.890D-01 0.108D+01
|
||||||
|
Gap= 0.913 Goal= None Shift= 0.000
|
||||||
|
RMSDP=9.69D-09 MaxDP=1.05D-07 DE=-8.32D-11 OVMax= 0.00D+00
|
||||||
|
|
||||||
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
||||||
|
Density has only Abelian symmetry.
|
||||||
|
SCF Done: E(ROHF) = -459.467180438 A.U. after 6 cycles
|
||||||
|
NFock= 6 Conv=0.97D-08 -V/T= 2.0000
|
||||||
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
||||||
|
<L.S>= 0.000000000000E+00
|
||||||
|
KE= 4.594684274311D+02 PE=-1.094374689818D+03 EE= 1.754390819487D+02
|
||||||
|
Annihilation of the first spin contaminant:
|
||||||
|
S**2 before annihilation 0.7500, after 0.7500
|
||||||
|
Leave Link 502 at Wed Mar 27 11:18:32 2019, MaxMem= 33554432 cpu: 0.2
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
||||||
|
Windowed orbitals will be sorted by symmetry type.
|
||||||
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
||||||
|
Density has only Abelian symmetry.
|
||||||
|
GenMOA: NOpAll= 48 NOp2=8 NOpUse= 8 JSym2X=1
|
||||||
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
||||||
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
||||||
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
||||||
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
||||||
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
||||||
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||||||
|
Petite list used in FoFCou.
|
||||||
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
||||||
|
ExpMin= 1.62D-01 ExpMax= 1.28D+05 ExpMxC= 1.24D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
||||||
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
|
||||||
|
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
||||||
|
Largest valence mixing into a core orbital is 2.73D-04
|
||||||
|
Largest core mixing into a valence orbital is 1.59D-04
|
||||||
|
Largest valence mixing into a core orbital is 3.02D-04
|
||||||
|
Largest core mixing into a valence orbital is 1.88D-04
|
||||||
|
Range of M.O.s used for correlation: 6 18
|
||||||
|
NBasis= 18 NAE= 9 NBE= 8 NFC= 5 NFV= 0
|
||||||
|
NROrb= 13 NOA= 4 NOB= 3 NVA= 9 NVB= 10
|
||||||
|
Singles contribution to E2= -0.2750198151D-02
|
||||||
|
Leave Link 801 at Wed Mar 27 11:18:33 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= 4 LenV= 33375241
|
||||||
|
LASXX= 405 LTotXX= 405 LenRXX= 405
|
||||||
|
LTotAB= 598 MaxLAS= 9880 LenRXY= 9880
|
||||||
|
NonZer= 11128 LenScr= 720896 LnRSAI= 0
|
||||||
|
LnScr1= 0 LExtra= 0 Total= 731181
|
||||||
|
MaxDsk= -1 SrtSym= F ITran= 4
|
||||||
|
DoSDTr: NPSUse= 1
|
||||||
|
JobTyp=1 Pass 1: I= 1 to 4.
|
||||||
|
(rs|ai) integrals will be sorted in core.
|
||||||
|
Complete sort for first half transformation.
|
||||||
|
First half transformation complete.
|
||||||
|
Complete sort for second half transformation.
|
||||||
|
Second half transformation complete.
|
||||||
|
ModeAB= 2 MOrb= 3 LenV= 33375241
|
||||||
|
LASXX= 326 LTotXX= 326 LenRXX= 7410
|
||||||
|
LTotAB= 232 MaxLAS= 7410 LenRXY= 232
|
||||||
|
NonZer= 8346 LenScr= 720896 LnRSAI= 0
|
||||||
|
LnScr1= 0 LExtra= 0 Total= 728538
|
||||||
|
MaxDsk= -1 SrtSym= F ITran= 4
|
||||||
|
DoSDTr: NPSUse= 1
|
||||||
|
JobTyp=2 Pass 1: I= 1 to 3.
|
||||||
|
(rs|ai) integrals will be sorted in core.
|
||||||
|
Complete sort for first half transformation.
|
||||||
|
First half transformation complete.
|
||||||
|
Complete sort for second half transformation.
|
||||||
|
Second half transformation complete.
|
||||||
|
Spin components of T(2) and E(2):
|
||||||
|
alpha-alpha T2 = 0.6566019181D-02 E2= -0.1877678173D-01
|
||||||
|
alpha-beta T2 = 0.2944754151D-01 E2= -0.8381240166D-01
|
||||||
|
beta-beta T2 = 0.3238077737D-02 E2= -0.9029462855D-02
|
||||||
|
ANorm= 0.1020112916D+01
|
||||||
|
E2 = -0.1143688444D+00 EUMP2 = -0.45958154928271D+03
|
||||||
|
(S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00
|
||||||
|
E(PUHF)= -0.45946718044D+03 E(PMP2)= -0.45958154928D+03
|
||||||
|
Leave Link 804 at Wed Mar 27 11:18:33 2019, MaxMem= 33554432 cpu: 0.3
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
||||||
|
CIDS: MDV= 33554432.
|
||||||
|
Frozen-core window: NFC= 5 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=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= 34
|
||||||
|
NAB= 12 NAA= 6 NBB= 3.
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
||||||
|
NAB= 12 NAA= 6 NBB= 3.
|
||||||
|
MP4(R+Q)= 0.16703015D-01
|
||||||
|
Maximum subspace dimension= 5
|
||||||
|
Norm of the A-vectors is 1.3393251D-02 conv= 1.00D-05.
|
||||||
|
RLE energy= -0.1126666349
|
||||||
|
E3= -0.14975513D-01 EROMP3= -0.45959652480D+03
|
||||||
|
E4(SDQ)= -0.10550089D-02 ROMP4(SDQ)= -0.45959757980D+03
|
||||||
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
||||||
|
DE(Corr)= -0.11263983 E(Corr)= -459.57982026
|
||||||
|
NORM(A)= 0.10195013D+01
|
||||||
|
Iteration Nr. 2
|
||||||
|
**********************
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
||||||
|
NAB= 12 NAA= 6 NBB= 3.
|
||||||
|
Norm of the A-vectors is 1.1821939D-01 conv= 1.00D-05.
|
||||||
|
RLE energy= -0.1145400870
|
||||||
|
DE(Corr)= -0.12739241 E(CORR)= -459.59457285 Delta=-1.48D-02
|
||||||
|
NORM(A)= 0.10201518D+01
|
||||||
|
Iteration Nr. 3
|
||||||
|
**********************
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
||||||
|
NAB= 12 NAA= 6 NBB= 3.
|
||||||
|
Norm of the A-vectors is 1.0625774D-01 conv= 1.00D-05.
|
||||||
|
RLE energy= -0.1238707101
|
||||||
|
DE(Corr)= -0.12768214 E(CORR)= -459.59486257 Delta=-2.90D-04
|
||||||
|
NORM(A)= 0.10237078D+01
|
||||||
|
Iteration Nr. 4
|
||||||
|
**********************
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
||||||
|
NAB= 12 NAA= 6 NBB= 3.
|
||||||
|
Norm of the A-vectors is 4.4141640D-02 conv= 1.00D-05.
|
||||||
|
RLE energy= -0.1290835494
|
||||||
|
DE(Corr)= -0.12932699 E(CORR)= -459.59650743 Delta=-1.64D-03
|
||||||
|
NORM(A)= 0.10259199D+01
|
||||||
|
Iteration Nr. 5
|
||||||
|
**********************
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
||||||
|
NAB= 12 NAA= 6 NBB= 3.
|
||||||
|
Norm of the A-vectors is 9.3011481D-03 conv= 1.00D-05.
|
||||||
|
RLE energy= -0.1312124485
|
||||||
|
DE(Corr)= -0.13022619 E(CORR)= -459.59740663 Delta=-8.99D-04
|
||||||
|
NORM(A)= 0.10268683D+01
|
||||||
|
Iteration Nr. 6
|
||||||
|
**********************
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
||||||
|
NAB= 12 NAA= 6 NBB= 3.
|
||||||
|
Norm of the A-vectors is 4.9998765D-03 conv= 1.00D-05.
|
||||||
|
RLE energy= -0.1304611023
|
||||||
|
DE(Corr)= -0.13059023 E(CORR)= -459.59777066 Delta=-3.64D-04
|
||||||
|
NORM(A)= 0.10265311D+01
|
||||||
|
Iteration Nr. 7
|
||||||
|
**********************
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
||||||
|
NAB= 12 NAA= 6 NBB= 3.
|
||||||
|
Norm of the A-vectors is 4.1481774D-05 conv= 1.00D-05.
|
||||||
|
RLE energy= -0.1304630656
|
||||||
|
DE(Corr)= -0.13046175 E(CORR)= -459.59764218 Delta= 1.28D-04
|
||||||
|
NORM(A)= 0.10265323D+01
|
||||||
|
Iteration Nr. 8
|
||||||
|
**********************
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
||||||
|
NAB= 12 NAA= 6 NBB= 3.
|
||||||
|
Norm of the A-vectors is 1.0318563D-05 conv= 1.00D-05.
|
||||||
|
RLE energy= -0.1304622719
|
||||||
|
DE(Corr)= -0.13046247 E(CORR)= -459.59764291 Delta=-7.23D-07
|
||||||
|
NORM(A)= 0.10265319D+01
|
||||||
|
Iteration Nr. 9
|
||||||
|
**********************
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
||||||
|
NAB= 12 NAA= 6 NBB= 3.
|
||||||
|
Norm of the A-vectors is 1.1250280D-06 conv= 1.00D-05.
|
||||||
|
RLE energy= -0.1304622722
|
||||||
|
DE(Corr)= -0.13046227 E(CORR)= -459.59764271 Delta= 1.98D-07
|
||||||
|
NORM(A)= 0.10265320D+01
|
||||||
|
Iteration Nr. 10
|
||||||
|
**********************
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
||||||
|
NAB= 12 NAA= 6 NBB= 3.
|
||||||
|
Norm of the A-vectors is 2.6595323D-07 conv= 1.00D-05.
|
||||||
|
RLE energy= -0.1304622781
|
||||||
|
DE(Corr)= -0.13046228 E(CORR)= -459.59764271 Delta=-4.16D-09
|
||||||
|
NORM(A)= 0.10265320D+01
|
||||||
|
CI/CC converged in 10 iterations to DelEn=-4.16D-09 Conv= 1.00D-07 ErrA1= 2.66D-07 Conv= 1.00D-05
|
||||||
|
Largest amplitude= 5.04D-02
|
||||||
|
Time for triples= 2.58 seconds.
|
||||||
|
T4(CCSD)= -0.11860024D-02
|
||||||
|
T5(CCSD)= -0.21431022D-04
|
||||||
|
CCSD(T)= -0.45959885015D+03
|
||||||
|
Discarding MO integrals.
|
||||||
|
Leave Link 913 at Wed Mar 27 11:18:45 2019, MaxMem= 33554432 cpu: 6.6
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
||||||
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
||||||
|
|
||||||
|
**********************************************************************
|
||||||
|
|
||||||
|
Population analysis using the SCF density.
|
||||||
|
|
||||||
|
**********************************************************************
|
||||||
|
|
||||||
|
Orbital symmetries:
|
||||||
|
Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (?A) (?A)
|
||||||
|
(?A)
|
||||||
|
Virtual (?A) (?A) (?A) (T2G) (T2G) (T2G) (T2G) (T2G) (T2G)
|
||||||
|
Unable to determine electronic state: an orbital has unidentified symmetry.
|
||||||
|
Alpha occ. eigenvalues -- -104.88552 -10.60828 -8.09384 -8.06832 -8.06832
|
||||||
|
Alpha occ. eigenvalues -- -1.12870 -0.56596 -0.50267 -0.50267
|
||||||
|
Alpha virt. eigenvalues -- 0.69004 0.73251 0.73251 0.78251 0.88953
|
||||||
|
Alpha virt. eigenvalues -- 0.90586 0.90586 0.95472 0.95472
|
||||||
|
Molecular Orbital Coefficients:
|
||||||
|
1 2 3 4 5
|
||||||
|
(A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O
|
||||||
|
Eigenvalues -- -104.88552 -10.60828 -8.09384 -8.06832 -8.06832
|
||||||
|
1 1 Cl 1S 1.00143 -0.27932 0.00000 0.00000 0.00000
|
||||||
|
2 2S -0.00501 1.03648 0.00000 0.00000 0.00000
|
||||||
|
3 3S 0.00075 0.03397 0.00000 0.00000 0.00000
|
||||||
|
4 4S -0.00039 -0.00934 0.00000 0.00000 0.00000
|
||||||
|
5 5PX 0.00000 0.00000 0.00000 0.99984 0.00000
|
||||||
|
6 5PY 0.00000 0.00000 0.99984 0.00000 0.00000
|
||||||
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.99883
|
||||||
|
8 6PX 0.00000 0.00000 0.00000 0.00009 0.00000
|
||||||
|
9 6PY 0.00000 0.00000 0.00009 0.00000 0.00000
|
||||||
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00324
|
||||||
|
11 7PX 0.00000 0.00000 0.00000 0.00140 0.00000
|
||||||
|
12 7PY 0.00000 0.00000 0.00140 0.00000 0.00000
|
||||||
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00075
|
||||||
|
14 8D 0 0.00001 0.00014 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)--O O O O V
|
||||||
|
Eigenvalues -- -1.12870 -0.56596 -0.50267 -0.50267 0.69004
|
||||||
|
1 1 Cl 1S 0.08467 0.00000 0.00000 0.00000 0.00000
|
||||||
|
2 2S -0.30435 0.00000 0.00000 0.00000 0.00000
|
||||||
|
3 3S 0.51587 0.00000 0.00000 0.00000 0.00000
|
||||||
|
4 4S 0.56239 0.00000 0.00000 0.00000 0.00000
|
||||||
|
5 5PX 0.00000 -0.26927 0.00000 0.00000 0.00000
|
||||||
|
6 5PY 0.00000 0.00000 -0.26927 0.00000 0.00000
|
||||||
|
7 5PZ 0.00000 0.00000 0.00000 -0.27799 0.29538
|
||||||
|
8 6PX 0.00000 0.65912 0.00000 0.00000 0.00000
|
||||||
|
9 6PY 0.00000 0.00000 0.65912 0.00000 0.00000
|
||||||
|
10 6PZ 0.00000 0.00000 0.00000 0.68526 -1.18356
|
||||||
|
11 7PX 0.00000 0.48843 0.00000 0.00000 0.00000
|
||||||
|
12 7PY 0.00000 0.00000 0.48843 0.00000 0.00000
|
||||||
|
13 7PZ 0.00000 0.00000 0.00000 0.46207 1.20573
|
||||||
|
14 8D 0 -0.00214 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
|
||||||
|
V V (T2G)--V (T2G)--V (T2G)--V
|
||||||
|
Eigenvalues -- 0.73251 0.73251 0.78251 0.88953 0.90586
|
||||||
|
1 1 Cl 1S 0.00000 0.00000 -0.11957 -0.00272 0.00000
|
||||||
|
2 2S 0.00000 0.00000 -0.23198 -0.00648 0.00000
|
||||||
|
3 3S 0.00000 0.00000 -1.83819 -0.04399 0.00000
|
||||||
|
4 4S 0.00000 0.00000 1.88817 0.04751 0.00000
|
||||||
|
5 5PX 0.00000 -0.29998 0.00000 0.00000 0.00000
|
||||||
|
6 5PY -0.29998 0.00000 0.00000 0.00000 0.00000
|
||||||
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
8 6PX 0.00000 1.19832 0.00000 0.00000 0.00000
|
||||||
|
9 6PY 1.19832 0.00000 0.00000 0.00000 0.00000
|
||||||
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
11 7PX 0.00000 -1.19530 0.00000 0.00000 0.00000
|
||||||
|
12 7PY -1.19530 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 -0.02452 0.99970 0.00000
|
||||||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 1.00000
|
||||||
|
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
|
||||||
|
(T2G)--V (T2G)--V (T2G)--V
|
||||||
|
Eigenvalues -- 0.90586 0.95472 0.95472
|
||||||
|
1 1 Cl 1S 0.00000 0.00000 0.00000
|
||||||
|
2 2S 0.00000 0.00000 0.00000
|
||||||
|
3 3S 0.00000 0.00000 0.00000
|
||||||
|
4 4S 0.00000 0.00000 0.00000
|
||||||
|
5 5PX 0.00000 0.00000 0.00000
|
||||||
|
6 5PY 0.00000 0.00000 0.00000
|
||||||
|
7 5PZ 0.00000 0.00000 0.00000
|
||||||
|
8 6PX 0.00000 0.00000 0.00000
|
||||||
|
9 6PY 0.00000 0.00000 0.00000
|
||||||
|
10 6PZ 0.00000 0.00000 0.00000
|
||||||
|
11 7PX 0.00000 0.00000 0.00000
|
||||||
|
12 7PY 0.00000 0.00000 0.00000
|
||||||
|
13 7PZ 0.00000 0.00000 0.00000
|
||||||
|
14 8D 0 0.00000 0.00000 0.00000
|
||||||
|
15 8D+1 0.00000 0.00000 0.00000
|
||||||
|
16 8D-1 1.00000 0.00000 0.00000
|
||||||
|
17 8D+2 0.00000 0.00000 1.00000
|
||||||
|
18 8D-2 0.00000 1.00000 0.00000
|
||||||
|
Alpha Density Matrix:
|
||||||
|
1 2 3 4 5
|
||||||
|
1 1 Cl 1S 1.08806
|
||||||
|
2 2S -0.32030 1.16694
|
||||||
|
3 3S 0.03495 -0.12180 0.26727
|
||||||
|
4 4S 0.04983 -0.18084 0.28980 0.31637
|
||||||
|
5 5PX 0.00000 0.00000 0.00000 0.00000 1.07219
|
||||||
|
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 -0.17739
|
||||||
|
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 -0.13012
|
||||||
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
14 8D 0 -0.00021 0.00079 -0.00110 -0.00120 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 1.07219
|
||||||
|
7 5PZ 0.00000 1.07493
|
||||||
|
8 6PX 0.00000 0.00000 0.43444
|
||||||
|
9 6PY -0.17739 0.00000 0.00000 0.43444
|
||||||
|
10 6PZ 0.00000 -0.18726 0.00000 0.00000 0.46960
|
||||||
|
11 7PX 0.00000 0.00000 0.32194 0.00000 0.00000
|
||||||
|
12 7PY -0.13012 0.00000 0.00000 0.32194 0.00000
|
||||||
|
13 7PZ 0.00000 -0.12770 0.00000 0.00000 0.31664
|
||||||
|
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 0.23857
|
||||||
|
12 7PY 0.00000 0.23857
|
||||||
|
13 7PZ 0.00000 0.00000 0.21351
|
||||||
|
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 Cl 1S 1.08806
|
||||||
|
2 2S -0.32030 1.16694
|
||||||
|
3 3S 0.03495 -0.12180 0.26727
|
||||||
|
4 4S 0.04983 -0.18084 0.28980 0.31637
|
||||||
|
5 5PX 0.00000 0.00000 0.00000 0.00000 1.07219
|
||||||
|
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 -0.17739
|
||||||
|
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 -0.13012
|
||||||
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
14 8D 0 -0.00021 0.00079 -0.00110 -0.00120 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 1.07219
|
||||||
|
7 5PZ 0.00000 0.99765
|
||||||
|
8 6PX 0.00000 0.00000 0.43444
|
||||||
|
9 6PY -0.17739 0.00000 0.00000 0.43444
|
||||||
|
10 6PZ 0.00000 0.00323 0.00000 0.00000 0.00001
|
||||||
|
11 7PX 0.00000 0.00000 0.32194 0.00000 0.00000
|
||||||
|
12 7PY -0.13012 0.00000 0.00000 0.32194 0.00000
|
||||||
|
13 7PZ 0.00000 0.00075 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 0.23857
|
||||||
|
12 7PY 0.00000 0.23857
|
||||||
|
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 Cl 1S 2.17611
|
||||||
|
2 2S -0.17697 2.33388
|
||||||
|
3 3S -0.00367 -0.04031 0.53455
|
||||||
|
4 4S 0.00462 -0.11125 0.48894 0.63273
|
||||||
|
5 5PX 0.00000 0.00000 0.00000 0.00000 2.14438
|
||||||
|
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 -0.12069
|
||||||
|
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 -0.02330
|
||||||
|
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 2.14438
|
||||||
|
7 5PZ 0.00000 2.07258
|
||||||
|
8 6PX 0.00000 0.00000 0.86888
|
||||||
|
9 6PY -0.12069 0.00000 0.00000 0.86888
|
||||||
|
10 6PZ 0.00000 -0.06261 0.00000 0.00000 0.46961
|
||||||
|
11 7PX 0.00000 0.00000 0.39880 0.00000 0.00000
|
||||||
|
12 7PY -0.02330 0.00000 0.00000 0.39880 0.00000
|
||||||
|
13 7PZ 0.00000 -0.01137 0.00000 0.00000 0.19612
|
||||||
|
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 0.47714
|
||||||
|
12 7PY 0.00000 0.47714
|
||||||
|
13 7PZ 0.00000 0.00000 0.21351
|
||||||
|
14 8D 0 0.00000 0.00000 0.00000 0.00001
|
||||||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
17 8D+2 0.00000 0.00000 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 Cl 1S 2.00009 1.00004 1.00004 0.00000
|
||||||
|
2 2S 2.00536 1.00268 1.00268 0.00000
|
||||||
|
3 3S 0.97950 0.48975 0.48975 0.00000
|
||||||
|
4 4S 1.01504 0.50752 0.50752 0.00000
|
||||||
|
5 5PX 2.00038 1.00019 1.00019 0.00000
|
||||||
|
6 5PY 2.00038 1.00019 1.00019 0.00000
|
||||||
|
7 5PZ 1.99861 0.99979 0.99882 0.00097
|
||||||
|
8 6PX 1.14698 0.57349 0.57349 0.00000
|
||||||
|
9 6PY 1.14698 0.57349 0.57349 0.00000
|
||||||
|
10 6PZ 0.60312 0.60201 0.00111 0.60090
|
||||||
|
11 7PX 0.85263 0.42632 0.42632 0.00000
|
||||||
|
12 7PY 0.85263 0.42632 0.42632 0.00000
|
||||||
|
13 7PZ 0.39827 0.39820 0.00007 0.39813
|
||||||
|
14 8D 0 0.00001 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 Cl 17.000000
|
||||||
|
Atomic-Atomic Spin Densities.
|
||||||
|
1
|
||||||
|
1 Cl 1.000000
|
||||||
|
Mulliken charges and spin densities:
|
||||||
|
1 2
|
||||||
|
1 Cl 0.000000 1.000000
|
||||||
|
Sum of Mulliken charges = 0.00000 1.00000
|
||||||
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
||||||
|
1 2
|
||||||
|
1 Cl 0.000000 1.000000
|
||||||
|
Electronic spatial extent (au): <R**2>= 27.3211
|
||||||
|
Charge= 0.0000 electrons
|
||||||
|
Dipole moment (field-independent basis, Debye):
|
||||||
|
X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000
|
||||||
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
||||||
|
XX= -13.0028 YY= -13.0028 ZZ= -10.7422
|
||||||
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||||||
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
||||||
|
XX= -0.7535 YY= -0.7535 ZZ= 1.5070
|
||||||
|
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= -14.2893 YYYY= -14.2893 ZZZZ= -10.2341 XXXY= 0.0000
|
||||||
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
||||||
|
ZZZY= 0.0000 XXYY= -4.7631 XXZZ= -4.0872 YYZZ= -4.0872
|
||||||
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
||||||
|
N-N= 0.000000000000D+00 E-N=-1.094374690589D+03 KE= 4.594684274311D+02
|
||||||
|
Symmetry AG KE= 3.240771958350D+02
|
||||||
|
Symmetry B1G KE=-2.015391551810D-54
|
||||||
|
Symmetry B2G KE= 1.081393589955D-37
|
||||||
|
Symmetry B3G KE= 1.081393589955D-37
|
||||||
|
Symmetry AU KE= 0.000000000000D+00
|
||||||
|
Symmetry B1U KE= 4.363885872778D+01
|
||||||
|
Symmetry B2U KE= 4.587618643418D+01
|
||||||
|
Symmetry B3U KE= 4.587618643418D+01
|
||||||
|
Orbital energies and kinetic energies (alpha):
|
||||||
|
1 2
|
||||||
|
1 (A1G)--O -104.885524 137.134701
|
||||||
|
2 (A1G)--O -10.608282 21.799720
|
||||||
|
3 (T1U)--O -8.093836 20.654222
|
||||||
|
4 (T1U)--O -8.068320 20.654222
|
||||||
|
5 (T1U)--O -8.068320 20.615868
|
||||||
|
6 (A1G)--O -1.128696 3.104176
|
||||||
|
7 O -0.565957 2.283871
|
||||||
|
8 O -0.502675 2.283871
|
||||||
|
9 O -0.502675 2.407122
|
||||||
|
10 V 0.690045 3.062836
|
||||||
|
11 V 0.732507 3.147733
|
||||||
|
12 V 0.732507 3.147733
|
||||||
|
13 (T2G)--V 0.782513 3.655089
|
||||||
|
14 (T2G)--V 0.889530 2.100594
|
||||||
|
15 (T2G)--V 0.905856 2.100000
|
||||||
|
16 (T2G)--V 0.905856 2.100000
|
||||||
|
17 (T2G)--V 0.954717 2.100000
|
||||||
|
18 (T2G)--V 0.954717 2.100000
|
||||||
|
Total kinetic energy from orbitals= 4.618755491607D+02
|
||||||
|
Isotropic Fermi Contact Couplings
|
||||||
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
||||||
|
1 Cl(35) 0.00000 0.00000 0.00000 0.00000
|
||||||
|
--------------------------------------------------------
|
||||||
|
Center ---- Spin Dipole Couplings ----
|
||||||
|
3XX-RR 3YY-RR 3ZZ-RR
|
||||||
|
--------------------------------------------------------
|
||||||
|
1 Atom -2.799181 -2.799181 5.598362
|
||||||
|
--------------------------------------------------------
|
||||||
|
XY XZ YZ
|
||||||
|
--------------------------------------------------------
|
||||||
|
1 Atom 0.000000 0.000000 0.000000
|
||||||
|
--------------------------------------------------------
|
||||||
|
|
||||||
|
|
||||||
|
---------------------------------------------------------------------------------
|
||||||
|
Anisotropic Spin Dipole Couplings in Principal Axis System
|
||||||
|
---------------------------------------------------------------------------------
|
||||||
|
|
||||||
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
||||||
|
|
||||||
|
Baa -2.7992 -146.503 -52.276 -48.868 1.0000 0.0000 0.0000
|
||||||
|
1 Cl(35) Bbb -2.7992 -146.503 -52.276 -48.868 0.0000 1.0000 0.0000
|
||||||
|
Bcc 5.5984 293.005 104.552 97.736 0.0000 0.0000 1.0000
|
||||||
|
|
||||||
|
|
||||||
|
---------------------------------------------------------------------------------
|
||||||
|
|
||||||
|
No NMR shielding tensors so no spin-rotation constants.
|
||||||
|
Leave Link 601 at Wed Mar 27 11:18:45 2019, MaxMem= 33554432 cpu: 0.2
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
||||||
|
1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\Cl1(2)\LOOS\27-Mar-2019\
|
||||||
|
0\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,2\Cl\\Version=ES64L-G0
|
||||||
|
9RevD.01\HF=-459.4671804\MP2=-459.5815493\MP3=-459.5965248\PUHF=-459.4
|
||||||
|
671804\PMP2-0=-459.5815493\MP4SDQ=-459.5975798\CCSD=-459.5976427\CCSD(
|
||||||
|
T)=-459.5988501\RMSD=9.685e-09\PG=OH [O(Cl1)]\\@
|
||||||
|
|
||||||
|
|
||||||
|
IN THE WOODS WE RETURN TO REASON AND FAITH.
|
||||||
|
|
||||||
|
-- EMERSON
|
||||||
|
Job cpu time: 0 days 0 hours 0 minutes 8.7 seconds.
|
||||||
|
File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1
|
||||||
|
Normal termination of Gaussian 09 at Wed Mar 27 11:18:45 2019.
|
2
G09/Large_core/Atoms/vdz/F.g09_zmat
Normal file
2
G09/Large_core/Atoms/vdz/F.g09_zmat
Normal file
@ -0,0 +1,2 @@
|
|||||||
|
0,2
|
||||||
|
F
|
8
G09/Large_core/Atoms/vdz/F.inp
Normal file
8
G09/Large_core/Atoms/vdz/F.inp
Normal file
@ -0,0 +1,8 @@
|
|||||||
|
#p ROCCSD(T) cc-pVDZ pop=full gfprint
|
||||||
|
|
||||||
|
G2
|
||||||
|
|
||||||
|
0,2
|
||||||
|
F
|
||||||
|
|
||||||
|
|
790
G09/Large_core/Atoms/vdz/F.out
Normal file
790
G09/Large_core/Atoms/vdz/F.out
Normal file
@ -0,0 +1,790 @@
|
|||||||
|
Entering Gaussian System, Link 0=g09
|
||||||
|
Input=F.inp
|
||||||
|
Output=F.out
|
||||||
|
Initial command:
|
||||||
|
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41712/Gau-1681.inp" -scrdir="/mnt/beegfs/tmpdir/41712/"
|
||||||
|
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 1682.
|
||||||
|
|
||||||
|
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
|
||||||
|
27-Mar-2019
|
||||||
|
******************************************
|
||||||
|
-------------------------------------
|
||||||
|
#p ROCCSD(T) cc-pVDZ pop=full gfprint
|
||||||
|
-------------------------------------
|
||||||
|
1/38=1/1;
|
||||||
|
2/12=2,17=6,18=5,40=1/2;
|
||||||
|
3/5=16,11=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=1/1,4;
|
||||||
|
9/5=7,14=2/13;
|
||||||
|
6/7=3/1;
|
||||||
|
99/5=1,9=1/99;
|
||||||
|
Leave Link 1 at Wed Mar 27 11:18:45 2019, MaxMem= 0 cpu: 0.1
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
|
||||||
|
--
|
||||||
|
G2
|
||||||
|
--
|
||||||
|
Symbolic Z-matrix:
|
||||||
|
Charge = 0 Multiplicity = 2
|
||||||
|
F
|
||||||
|
|
||||||
|
NAtoms= 1 NQM= 1 NQMF= 0 NMMI= 0 NMMIF= 0
|
||||||
|
NMic= 0 NMicF= 0.
|
||||||
|
Isotopes and Nuclear Properties:
|
||||||
|
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
|
||||||
|
in nuclear magnetons)
|
||||||
|
|
||||||
|
Atom 1
|
||||||
|
IAtWgt= 19
|
||||||
|
AtmWgt= 18.9984033
|
||||||
|
NucSpn= 1
|
||||||
|
AtZEff= 0.0000000
|
||||||
|
NQMom= 0.0000000
|
||||||
|
NMagM= 2.6288670
|
||||||
|
AtZNuc= 9.0000000
|
||||||
|
Leave Link 101 at Wed Mar 27 11:18:46 2019, MaxMem= 33554432 cpu: 0.2
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
|
||||||
|
Input orientation:
|
||||||
|
---------------------------------------------------------------------
|
||||||
|
Center Atomic Atomic Coordinates (Angstroms)
|
||||||
|
Number Number Type X Y Z
|
||||||
|
---------------------------------------------------------------------
|
||||||
|
1 9 0 0.000000 0.000000 0.000000
|
||||||
|
---------------------------------------------------------------------
|
||||||
|
Stoichiometry F(2)
|
||||||
|
Framework group OH[O(F)]
|
||||||
|
Deg. of freedom 0
|
||||||
|
Full point group OH NOp 48
|
||||||
|
Largest Abelian subgroup D2H NOp 8
|
||||||
|
Largest concise Abelian subgroup C1 NOp 1
|
||||||
|
Standard orientation:
|
||||||
|
---------------------------------------------------------------------
|
||||||
|
Center Atomic Atomic Coordinates (Angstroms)
|
||||||
|
Number Number Type X Y Z
|
||||||
|
---------------------------------------------------------------------
|
||||||
|
1 9 0 0.000000 0.000000 0.000000
|
||||||
|
---------------------------------------------------------------------
|
||||||
|
Leave Link 202 at Wed Mar 27 11:18:46 2019, MaxMem= 33554432 cpu: 0.0
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
|
||||||
|
Standard basis: CC-pVDZ (5D, 7F)
|
||||||
|
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
|
||||||
|
Ernie: 2 primitive shells out of 22 were deleted.
|
||||||
|
AO basis set (Overlap normalization):
|
||||||
|
Atom F1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.1471000000D+05 0.7229535153D-03
|
||||||
|
0.2207000000D+04 0.5569055564D-02
|
||||||
|
0.5028000000D+03 0.2834429748D-01
|
||||||
|
0.1426000000D+03 0.1067956983D+00
|
||||||
|
0.4647000000D+02 0.2878097307D+00
|
||||||
|
0.1670000000D+02 0.4517054881D+00
|
||||||
|
0.6356000000D+01 0.2668829077D+00
|
||||||
|
Atom F1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.1471000000D+05 0.9329717475D-05
|
||||||
|
0.5028000000D+03 0.3153039638D-03
|
||||||
|
0.1426000000D+03 -0.3125687006D-02
|
||||||
|
0.4647000000D+02 -0.1184270573D-01
|
||||||
|
0.1670000000D+02 -0.1257376908D+00
|
||||||
|
0.6356000000D+01 -0.9650219096D-01
|
||||||
|
0.1316000000D+01 0.1094036315D+01
|
||||||
|
Atom F1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.3897000000D+00 0.1000000000D+01
|
||||||
|
Atom F1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.2267000000D+02 0.6483402149D-01
|
||||||
|
0.4977000000D+01 0.3405353598D+00
|
||||||
|
0.1347000000D+01 0.7346464068D+00
|
||||||
|
Atom F1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.3471000000D+00 0.1000000000D+01
|
||||||
|
Atom F1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.1640000000D+01 0.1000000000D+01
|
||||||
|
There are 6 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 2 symmetry adapted cartesian basis functions of B1U symmetry.
|
||||||
|
There are 2 symmetry adapted cartesian basis functions of B2U symmetry.
|
||||||
|
There are 2 symmetry adapted cartesian basis functions of B3U symmetry.
|
||||||
|
There are 5 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 2 symmetry adapted basis functions of B1U symmetry.
|
||||||
|
There are 2 symmetry adapted basis functions of B2U symmetry.
|
||||||
|
There are 2 symmetry adapted basis functions of B3U symmetry.
|
||||||
|
14 basis functions, 33 primitive gaussians, 15 cartesian basis functions
|
||||||
|
5 alpha electrons 4 beta electrons
|
||||||
|
nuclear repulsion energy 0.0000000000 Hartrees.
|
||||||
|
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
|
||||||
|
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
|
||||||
|
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
|
||||||
|
NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
|
||||||
|
Integral buffers will be 131072 words long.
|
||||||
|
Raffenetti 2 integral format.
|
||||||
|
Two-electron integral symmetry is turned on.
|
||||||
|
Leave Link 301 at Wed Mar 27 11:18:46 2019, MaxMem= 33554432 cpu: 0.1
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
|
||||||
|
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
|
||||||
|
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
|
||||||
|
One-electron integrals computed using PRISM.
|
||||||
|
NBasis= 14 RedAO= T EigKep= 5.91D-01 NBF= 5 1 1 1 0 2 2 2
|
||||||
|
NBsUse= 14 1.00D-06 EigRej= -1.00D+00 NBFU= 5 1 1 1 0 2 2 2
|
||||||
|
Leave Link 302 at Wed Mar 27 11:18:46 2019, MaxMem= 33554432 cpu: 0.2
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
|
||||||
|
DipDrv: MaxL=1.
|
||||||
|
Leave Link 303 at Wed Mar 27 11:18:46 2019, MaxMem= 33554432 cpu: 0.1
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
|
||||||
|
ExpMin= 3.47D-01 ExpMax= 1.47D+04 ExpMxC= 5.03D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
|
||||||
|
Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess.
|
||||||
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14
|
||||||
|
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
||||||
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
||||||
|
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
|
||||||
|
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
|
||||||
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||||||
|
Petite list used in FoFCou.
|
||||||
|
Harris En= -99.2222381603939
|
||||||
|
JPrj=0 DoOrth=F DoCkMO=F.
|
||||||
|
Initial guess orbital symmetries:
|
||||||
|
Occupied (A1G) (A1G) (T1U) (T1U) (T1U)
|
||||||
|
Virtual (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T2G) (T2G)
|
||||||
|
(T2G)
|
||||||
|
Leave Link 401 at Wed Mar 27 11:18:47 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=855092.
|
||||||
|
IVT= 20457 IEndB= 20457 NGot= 33554432 MDV= 33530566
|
||||||
|
LenX= 33530566 LenY= 33529684
|
||||||
|
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= 105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||||||
|
Petite list used in FoFCou.
|
||||||
|
|
||||||
|
Cycle 1 Pass 1 IDiag 1:
|
||||||
|
Density matrix breaks symmetry, PCut= 1.00D-04
|
||||||
|
Density has only Abelian symmetry.
|
||||||
|
E= -99.3689482486251
|
||||||
|
DIIS: error= 6.67D-02 at cycle 1 NSaved= 1.
|
||||||
|
NSaved= 1 IEnMin= 1 EnMin= -99.3689482486251 IErMin= 1 ErrMin= 6.67D-02
|
||||||
|
ErrMax= 6.67D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-02 BMatP= 2.03D-02
|
||||||
|
IDIUse=3 WtCom= 3.33D-01 WtEn= 6.67D-01
|
||||||
|
Coeff-Com: 0.100D+01
|
||||||
|
Coeff-En: 0.100D+01
|
||||||
|
Coeff: 0.100D+01
|
||||||
|
Gap= 1.614 Goal= None Shift= 0.000
|
||||||
|
GapD= 1.614 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
|
||||||
|
RMSDP=3.14D-03 MaxDP=3.13D-02 OVMax= 1.03D-02
|
||||||
|
|
||||||
|
Cycle 2 Pass 1 IDiag 1:
|
||||||
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
||||||
|
Density has only Abelian symmetry.
|
||||||
|
E= -99.3716501951579 Delta-E= -0.002701946533 Rises=F Damp=F
|
||||||
|
DIIS: error= 5.60D-03 at cycle 2 NSaved= 2.
|
||||||
|
NSaved= 2 IEnMin= 2 EnMin= -99.3716501951579 IErMin= 2 ErrMin= 5.60D-03
|
||||||
|
ErrMax= 5.60D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.91D-04 BMatP= 2.03D-02
|
||||||
|
IDIUse=3 WtCom= 9.44D-01 WtEn= 5.60D-02
|
||||||
|
Coeff-Com: 0.230D-01 0.977D+00
|
||||||
|
Coeff-En: 0.000D+00 0.100D+01
|
||||||
|
Coeff: 0.217D-01 0.978D+00
|
||||||
|
Gap= 1.607 Goal= None Shift= 0.000
|
||||||
|
RMSDP=9.34D-04 MaxDP=6.68D-03 DE=-2.70D-03 OVMax= 8.30D-04
|
||||||
|
|
||||||
|
Cycle 3 Pass 1 IDiag 1:
|
||||||
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
||||||
|
Density has only Abelian symmetry.
|
||||||
|
E= -99.3718318194682 Delta-E= -0.000181624310 Rises=F Damp=F
|
||||||
|
DIIS: error= 2.68D-03 at cycle 3 NSaved= 3.
|
||||||
|
NSaved= 3 IEnMin= 3 EnMin= -99.3718318194682 IErMin= 3 ErrMin= 2.68D-03
|
||||||
|
ErrMax= 2.68D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.12D-05 BMatP= 2.91D-04
|
||||||
|
IDIUse=3 WtCom= 9.73D-01 WtEn= 2.68D-02
|
||||||
|
Coeff-Com: -0.182D-01 0.268D+00 0.751D+00
|
||||||
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
||||||
|
Coeff: -0.177D-01 0.260D+00 0.757D+00
|
||||||
|
Gap= 1.607 Goal= None Shift= 0.000
|
||||||
|
RMSDP=2.98D-04 MaxDP=3.14D-03 DE=-1.82D-04 OVMax= 9.41D-04
|
||||||
|
|
||||||
|
Cycle 4 Pass 1 IDiag 1:
|
||||||
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
||||||
|
Density has only Abelian symmetry.
|
||||||
|
E= -99.3718614475826 Delta-E= -0.000029628114 Rises=F Damp=F
|
||||||
|
DIIS: error= 1.78D-04 at cycle 4 NSaved= 4.
|
||||||
|
NSaved= 4 IEnMin= 4 EnMin= -99.3718614475826 IErMin= 4 ErrMin= 1.78D-04
|
||||||
|
ErrMax= 1.78D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.86D-07 BMatP= 6.12D-05
|
||||||
|
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.78D-03
|
||||||
|
Coeff-Com: 0.296D-02-0.791D-01-0.184D+00 0.126D+01
|
||||||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||||||
|
Coeff: 0.296D-02-0.789D-01-0.184D+00 0.126D+01
|
||||||
|
Gap= 1.607 Goal= None Shift= 0.000
|
||||||
|
RMSDP=5.02D-05 MaxDP=4.08D-04 DE=-2.96D-05 OVMax= 1.48D-04
|
||||||
|
|
||||||
|
Cycle 5 Pass 1 IDiag 1:
|
||||||
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
||||||
|
Density has only Abelian symmetry.
|
||||||
|
E= -99.3718619401377 Delta-E= -0.000000492555 Rises=F Damp=F
|
||||||
|
DIIS: error= 1.61D-06 at cycle 5 NSaved= 5.
|
||||||
|
NSaved= 5 IEnMin= 5 EnMin= -99.3718619401377 IErMin= 5 ErrMin= 1.61D-06
|
||||||
|
ErrMax= 1.61D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.17D-11 BMatP= 4.86D-07
|
||||||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||||
|
Coeff-Com: -0.392D-03 0.106D-01 0.244D-01-0.169D+00 0.113D+01
|
||||||
|
Coeff: -0.392D-03 0.106D-01 0.244D-01-0.169D+00 0.113D+01
|
||||||
|
Gap= 1.607 Goal= None Shift= 0.000
|
||||||
|
RMSDP=1.86D-07 MaxDP=2.43D-06 DE=-4.93D-07 OVMax= 3.96D-07
|
||||||
|
|
||||||
|
Cycle 6 Pass 1 IDiag 1:
|
||||||
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
||||||
|
Density has only Abelian symmetry.
|
||||||
|
E= -99.3718619401494 Delta-E= -0.000000000012 Rises=F Damp=F
|
||||||
|
DIIS: error= 7.28D-08 at cycle 6 NSaved= 6.
|
||||||
|
NSaved= 6 IEnMin= 6 EnMin= -99.3718619401494 IErMin= 6 ErrMin= 7.28D-08
|
||||||
|
ErrMax= 7.28D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.86D-14 BMatP= 2.17D-11
|
||||||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||||
|
Coeff-Com: 0.511D-04-0.138D-02-0.318D-02 0.221D-01-0.152D+00 0.113D+01
|
||||||
|
Coeff: 0.511D-04-0.138D-02-0.318D-02 0.221D-01-0.152D+00 0.113D+01
|
||||||
|
Gap= 1.607 Goal= None Shift= 0.000
|
||||||
|
RMSDP=1.16D-08 MaxDP=9.42D-08 DE=-1.17D-11 OVMax= 5.43D-08
|
||||||
|
|
||||||
|
Cycle 7 Pass 1 IDiag 1:
|
||||||
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
||||||
|
Density has only Abelian symmetry.
|
||||||
|
E= -99.3718619401495 Delta-E= 0.000000000000 Rises=F Damp=F
|
||||||
|
DIIS: error= 5.95D-09 at cycle 7 NSaved= 7.
|
||||||
|
NSaved= 7 IEnMin= 7 EnMin= -99.3718619401495 IErMin= 7 ErrMin= 5.95D-09
|
||||||
|
ErrMax= 5.95D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-16 BMatP= 3.86D-14
|
||||||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||||
|
Coeff-Com: -0.836D-06 0.238D-04 0.533D-04-0.379D-03 0.198D-02-0.719D-01
|
||||||
|
Coeff-Com: 0.107D+01
|
||||||
|
Coeff: -0.836D-06 0.238D-04 0.533D-04-0.379D-03 0.198D-02-0.719D-01
|
||||||
|
Coeff: 0.107D+01
|
||||||
|
Gap= 1.607 Goal= None Shift= 0.000
|
||||||
|
RMSDP=7.91D-10 MaxDP=1.01D-08 DE=-5.68D-14 OVMax= 2.36D-09
|
||||||
|
|
||||||
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
||||||
|
Density has only Abelian symmetry.
|
||||||
|
SCF Done: E(ROHF) = -99.3718619401 A.U. after 7 cycles
|
||||||
|
NFock= 7 Conv=0.79D-09 -V/T= 2.0000
|
||||||
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
||||||
|
<L.S>= 0.000000000000E+00
|
||||||
|
KE= 9.937398124718D+01 PE=-2.386479254175D+02 EE= 3.990208223014D+01
|
||||||
|
Annihilation of the first spin contaminant:
|
||||||
|
S**2 before annihilation 0.7500, after 0.7500
|
||||||
|
Leave Link 502 at Wed Mar 27 11:18:47 2019, MaxMem= 33554432 cpu: 0.2
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
||||||
|
Windowed orbitals will be sorted by symmetry type.
|
||||||
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
||||||
|
Density has only Abelian symmetry.
|
||||||
|
GenMOA: NOpAll= 48 NOp2=8 NOpUse= 8 JSym2X=1
|
||||||
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
||||||
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
||||||
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
||||||
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
||||||
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
||||||
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||||||
|
Petite list used in FoFCou.
|
||||||
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
||||||
|
ExpMin= 3.47D-01 ExpMax= 1.47D+04 ExpMxC= 5.03D+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 4.28D-05
|
||||||
|
Largest core mixing into a valence orbital is 1.44D-05
|
||||||
|
Largest valence mixing into a core orbital is 5.94D-05
|
||||||
|
Largest core mixing into a valence orbital is 3.10D-05
|
||||||
|
Range of M.O.s used for correlation: 2 14
|
||||||
|
NBasis= 14 NAE= 5 NBE= 4 NFC= 1 NFV= 0
|
||||||
|
NROrb= 13 NOA= 4 NOB= 3 NVA= 9 NVB= 10
|
||||||
|
Singles contribution to E2= -0.2619986399D-02
|
||||||
|
Leave Link 801 at Wed Mar 27 11:18:47 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= 4 LenV= 33387806
|
||||||
|
LASXX= 405 LTotXX= 405 LenRXX= 405
|
||||||
|
LTotAB= 598 MaxLAS= 6240 LenRXY= 6240
|
||||||
|
NonZer= 7332 LenScr= 720896 LnRSAI= 0
|
||||||
|
LnScr1= 0 LExtra= 0 Total= 727541
|
||||||
|
MaxDsk= -1 SrtSym= F ITran= 4
|
||||||
|
DoSDTr: NPSUse= 1
|
||||||
|
JobTyp=1 Pass 1: I= 1 to 4.
|
||||||
|
(rs|ai) integrals will be sorted in core.
|
||||||
|
Complete sort for first half transformation.
|
||||||
|
First half transformation complete.
|
||||||
|
Complete sort for second half transformation.
|
||||||
|
Second half transformation complete.
|
||||||
|
ModeAB= 2 MOrb= 3 LenV= 33387806
|
||||||
|
LASXX= 326 LTotXX= 326 LenRXX= 4680
|
||||||
|
LTotAB= 232 MaxLAS= 4680 LenRXY= 232
|
||||||
|
NonZer= 5499 LenScr= 720896 LnRSAI= 0
|
||||||
|
LnScr1= 0 LExtra= 0 Total= 725808
|
||||||
|
MaxDsk= -1 SrtSym= F ITran= 4
|
||||||
|
DoSDTr: NPSUse= 1
|
||||||
|
JobTyp=2 Pass 1: I= 1 to 3.
|
||||||
|
(rs|ai) integrals will be sorted in core.
|
||||||
|
Complete sort for first half transformation.
|
||||||
|
First half transformation complete.
|
||||||
|
Complete sort for second half transformation.
|
||||||
|
Second half transformation complete.
|
||||||
|
Spin components of T(2) and E(2):
|
||||||
|
alpha-alpha T2 = 0.4247195279D-02 E2= -0.2433253292D-01
|
||||||
|
alpha-beta T2 = 0.1834802549D-01 E2= -0.1055954125D+00
|
||||||
|
beta-beta T2 = 0.2032552052D-02 E2= -0.1154501786D-01
|
||||||
|
ANorm= 0.1012504905D+01
|
||||||
|
E2 = -0.1440929497D+00 EUMP2 = -0.99515954889864D+02
|
||||||
|
(S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00
|
||||||
|
E(PUHF)= -0.99371861940D+02 E(PMP2)= -0.99515954890D+02
|
||||||
|
Leave Link 804 at Wed Mar 27 11:18:48 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=828711.
|
||||||
|
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= 105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||||||
|
Petite list used in FoFCou.
|
||||||
|
CCSD(T)
|
||||||
|
=======
|
||||||
|
Iterations= 50 Convergence= 0.100D-06
|
||||||
|
Iteration Nr. 1
|
||||||
|
**********************
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
||||||
|
NAB= 12 NAA= 6 NBB= 3.
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
||||||
|
NAB= 12 NAA= 6 NBB= 3.
|
||||||
|
MP4(R+Q)= 0.10436362D-01
|
||||||
|
Maximum subspace dimension= 5
|
||||||
|
Norm of the A-vectors is 4.8302664D-03 conv= 1.00D-05.
|
||||||
|
RLE energy= -0.1432452175
|
||||||
|
E3= -0.95727190D-02 EROMP3= -0.99525527609D+02
|
||||||
|
E4(SDQ)= -0.91239944D-03 ROMP4(SDQ)= -0.99526440008D+02
|
||||||
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
||||||
|
DE(Corr)= -0.14323987 E(Corr)= -99.515101808
|
||||||
|
NORM(A)= 0.10123559D+01
|
||||||
|
Iteration Nr. 2
|
||||||
|
**********************
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
||||||
|
NAB= 12 NAA= 6 NBB= 3.
|
||||||
|
Norm of the A-vectors is 6.9326191D-02 conv= 1.00D-05.
|
||||||
|
RLE energy= -0.1438538589
|
||||||
|
DE(Corr)= -0.15269463 E(CORR)= -99.524556566 Delta=-9.45D-03
|
||||||
|
NORM(A)= 0.10124541D+01
|
||||||
|
Iteration Nr. 3
|
||||||
|
**********************
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
||||||
|
NAB= 12 NAA= 6 NBB= 3.
|
||||||
|
Norm of the A-vectors is 6.6102669D-02 conv= 1.00D-05.
|
||||||
|
RLE energy= -0.1504851482
|
||||||
|
DE(Corr)= -0.15279305 E(CORR)= -99.524654995 Delta=-9.84D-05
|
||||||
|
NORM(A)= 0.10136794D+01
|
||||||
|
Iteration Nr. 4
|
||||||
|
**********************
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
||||||
|
NAB= 12 NAA= 6 NBB= 3.
|
||||||
|
Norm of the A-vectors is 2.7330470D-02 conv= 1.00D-05.
|
||||||
|
RLE energy= -0.1543351045
|
||||||
|
DE(Corr)= -0.15396566 E(CORR)= -99.525827601 Delta=-1.17D-03
|
||||||
|
NORM(A)= 0.10145248D+01
|
||||||
|
Iteration Nr. 5
|
||||||
|
**********************
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
||||||
|
NAB= 12 NAA= 6 NBB= 3.
|
||||||
|
Norm of the A-vectors is 2.9693102D-03 conv= 1.00D-05.
|
||||||
|
RLE energy= -0.1543510678
|
||||||
|
DE(Corr)= -0.15469273 E(CORR)= -99.526554666 Delta=-7.27D-04
|
||||||
|
NORM(A)= 0.10145383D+01
|
||||||
|
Iteration Nr. 6
|
||||||
|
**********************
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
||||||
|
NAB= 12 NAA= 6 NBB= 3.
|
||||||
|
Norm of the A-vectors is 2.5834333D-03 conv= 1.00D-05.
|
||||||
|
RLE energy= -0.1547793891
|
||||||
|
DE(Corr)= -0.15470108 E(CORR)= -99.526563023 Delta=-8.36D-06
|
||||||
|
NORM(A)= 0.10146361D+01
|
||||||
|
Iteration Nr. 7
|
||||||
|
**********************
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
||||||
|
NAB= 12 NAA= 6 NBB= 3.
|
||||||
|
Norm of the A-vectors is 2.4370846D-05 conv= 1.00D-05.
|
||||||
|
RLE energy= -0.1547787778
|
||||||
|
DE(Corr)= -0.15477910 E(CORR)= -99.526641040 Delta=-7.80D-05
|
||||||
|
NORM(A)= 0.10146358D+01
|
||||||
|
Iteration Nr. 8
|
||||||
|
**********************
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
||||||
|
NAB= 12 NAA= 6 NBB= 3.
|
||||||
|
Norm of the A-vectors is 5.6442299D-06 conv= 1.00D-05.
|
||||||
|
RLE energy= -0.1547788777
|
||||||
|
DE(Corr)= -0.15477882 E(CORR)= -99.526640760 Delta= 2.80D-07
|
||||||
|
NORM(A)= 0.10146358D+01
|
||||||
|
Iteration Nr. 9
|
||||||
|
**********************
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
||||||
|
NAB= 12 NAA= 6 NBB= 3.
|
||||||
|
Norm of the A-vectors is 8.9588109D-07 conv= 1.00D-05.
|
||||||
|
RLE energy= -0.1547788786
|
||||||
|
DE(Corr)= -0.15477888 E(CORR)= -99.526640820 Delta=-6.05D-08
|
||||||
|
NORM(A)= 0.10146358D+01
|
||||||
|
CI/CC converged in 9 iterations to DelEn=-6.05D-08 Conv= 1.00D-07 ErrA1= 8.96D-07 Conv= 1.00D-05
|
||||||
|
Largest amplitude= 4.76D-02
|
||||||
|
Time for triples= 2.42 seconds.
|
||||||
|
T4(CCSD)= -0.94155097D-03
|
||||||
|
T5(CCSD)= 0.41431909D-04
|
||||||
|
CCSD(T)= -0.99527540939D+02
|
||||||
|
Discarding MO integrals.
|
||||||
|
Leave Link 913 at Wed Mar 27 11:18:58 2019, MaxMem= 33554432 cpu: 5.9
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
||||||
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
||||||
|
|
||||||
|
**********************************************************************
|
||||||
|
|
||||||
|
Population analysis using the SCF density.
|
||||||
|
|
||||||
|
**********************************************************************
|
||||||
|
|
||||||
|
Orbital symmetries:
|
||||||
|
Occupied (A1G) (A1G) (?A) (?A) (?A)
|
||||||
|
Virtual (?A) (?A) (?A) (A1G) (EG) (T2G) (T2G) (T2G) (EG)
|
||||||
|
Unable to determine electronic state: an orbital has unidentified symmetry.
|
||||||
|
Alpha occ. eigenvalues -- -26.39941 -1.65457 -0.81850 -0.71507 -0.71507
|
||||||
|
Alpha virt. eigenvalues -- 1.31859 1.38675 1.38675 1.71998 3.83104
|
||||||
|
Alpha virt. eigenvalues -- 3.85587 3.85587 3.93026 3.93026
|
||||||
|
Molecular Orbital Coefficients:
|
||||||
|
1 2 3 4 5
|
||||||
|
(A1G)--O (A1G)--O O O O
|
||||||
|
Eigenvalues -- -26.39941 -1.65457 -0.81850 -0.71507 -0.71507
|
||||||
|
1 1 F 1S 0.99719 -0.23457 0.00000 0.00000 0.00000
|
||||||
|
2 2S 0.01386 0.51441 0.00000 0.00000 0.00000
|
||||||
|
3 3S -0.00250 0.56881 0.00000 0.00000 0.00000
|
||||||
|
4 4PX 0.00000 0.00000 0.00000 0.68740 0.00000
|
||||||
|
5 4PY 0.00000 0.00000 0.68740 0.00000 0.00000
|
||||||
|
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.71167
|
||||||
|
7 5PX 0.00000 0.00000 0.00000 0.46362 0.00000
|
||||||
|
8 5PY 0.00000 0.00000 0.46362 0.00000 0.00000
|
||||||
|
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.43545
|
||||||
|
10 6D 0 -0.00031 -0.00122 0.00000 0.00000 0.00000
|
||||||
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
6 7 8 9 10
|
||||||
|
V V V (A1G)--V (EG)--V
|
||||||
|
Eigenvalues -- 1.31859 1.38675 1.38675 1.71998 3.83104
|
||||||
|
1 1 F 1S 0.00000 0.00000 0.00000 -0.08471 0.00036
|
||||||
|
2 2S 0.00000 0.00000 0.00000 1.56341 -0.00548
|
||||||
|
3 3S 0.00000 0.00000 0.00000 -1.52688 0.00666
|
||||||
|
4 4PX 0.00000 0.00000 -0.91872 0.00000 0.00000
|
||||||
|
5 4PY 0.00000 -0.91872 0.00000 0.00000 0.00000
|
||||||
|
6 4PZ -0.90004 0.00000 0.00000 0.00000 0.00000
|
||||||
|
7 5PX 0.00000 0.00000 1.04957 0.00000 0.00000
|
||||||
|
8 5PY 0.00000 1.04957 0.00000 0.00000 0.00000
|
||||||
|
9 5PZ 1.06157 0.00000 0.00000 0.00000 0.00000
|
||||||
|
10 6D 0 0.00000 0.00000 0.00000 0.00391 0.99999
|
||||||
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
11 12 13 14
|
||||||
|
(T2G)--V (T2G)--V (T2G)--V (EG)--V
|
||||||
|
Eigenvalues -- 3.85587 3.85587 3.93026 3.93026
|
||||||
|
1 1 F 1S 0.00000 0.00000 0.00000 0.00000
|
||||||
|
2 2S 0.00000 0.00000 0.00000 0.00000
|
||||||
|
3 3S 0.00000 0.00000 0.00000 0.00000
|
||||||
|
4 4PX 0.00000 0.00000 0.00000 0.00000
|
||||||
|
5 4PY 0.00000 0.00000 0.00000 0.00000
|
||||||
|
6 4PZ 0.00000 0.00000 0.00000 0.00000
|
||||||
|
7 5PX 0.00000 0.00000 0.00000 0.00000
|
||||||
|
8 5PY 0.00000 0.00000 0.00000 0.00000
|
||||||
|
9 5PZ 0.00000 0.00000 0.00000 0.00000
|
||||||
|
10 6D 0 0.00000 0.00000 0.00000 0.00000
|
||||||
|
11 6D+1 1.00000 0.00000 0.00000 0.00000
|
||||||
|
12 6D-1 0.00000 1.00000 0.00000 0.00000
|
||||||
|
13 6D+2 0.00000 0.00000 0.00000 1.00000
|
||||||
|
14 6D-2 0.00000 0.00000 1.00000 0.00000
|
||||||
|
Alpha Density Matrix:
|
||||||
|
1 2 3 4 5
|
||||||
|
1 1 F 1S 1.04941
|
||||||
|
2 2S -0.10684 0.26481
|
||||||
|
3 3S -0.13592 0.29257 0.32355
|
||||||
|
4 4PX 0.00000 0.00000 0.00000 0.47251
|
||||||
|
5 4PY 0.00000 0.00000 0.00000 0.00000 0.47251
|
||||||
|
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
7 5PX 0.00000 0.00000 0.00000 0.31869 0.00000
|
||||||
|
8 5PY 0.00000 0.00000 0.00000 0.00000 0.31869
|
||||||
|
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
10 6D 0 -0.00002 -0.00063 -0.00069 0.00000 0.00000
|
||||||
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
6 7 8 9 10
|
||||||
|
6 4PZ 0.50647
|
||||||
|
7 5PX 0.00000 0.21495
|
||||||
|
8 5PY 0.00000 0.00000 0.21495
|
||||||
|
9 5PZ 0.30989 0.00000 0.00000 0.18961
|
||||||
|
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
11 12 13 14
|
||||||
|
11 6D+1 0.00000
|
||||||
|
12 6D-1 0.00000 0.00000
|
||||||
|
13 6D+2 0.00000 0.00000 0.00000
|
||||||
|
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
||||||
|
Beta Density Matrix:
|
||||||
|
1 2 3 4 5
|
||||||
|
1 1 F 1S 1.04941
|
||||||
|
2 2S -0.10684 0.26481
|
||||||
|
3 3S -0.13592 0.29257 0.32355
|
||||||
|
4 4PX 0.00000 0.00000 0.00000 0.47251
|
||||||
|
5 4PY 0.00000 0.00000 0.00000 0.00000 0.47251
|
||||||
|
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
7 5PX 0.00000 0.00000 0.00000 0.31869 0.00000
|
||||||
|
8 5PY 0.00000 0.00000 0.00000 0.00000 0.31869
|
||||||
|
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
10 6D 0 -0.00002 -0.00063 -0.00069 0.00000 0.00000
|
||||||
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
6 7 8 9 10
|
||||||
|
6 4PZ 0.00000
|
||||||
|
7 5PX 0.00000 0.21495
|
||||||
|
8 5PY 0.00000 0.00000 0.21495
|
||||||
|
9 5PZ 0.00000 0.00000 0.00000 0.00000
|
||||||
|
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
11 12 13 14
|
||||||
|
11 6D+1 0.00000
|
||||||
|
12 6D-1 0.00000 0.00000
|
||||||
|
13 6D+2 0.00000 0.00000 0.00000
|
||||||
|
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
||||||
|
Full Mulliken population analysis:
|
||||||
|
1 2 3 4 5
|
||||||
|
1 1 F 1S 2.09881
|
||||||
|
2 2S -0.04944 0.52961
|
||||||
|
3 3S -0.05030 0.46197 0.64710
|
||||||
|
4 4PX 0.00000 0.00000 0.00000 0.94503
|
||||||
|
5 4PY 0.00000 0.00000 0.00000 0.00000 0.94503
|
||||||
|
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
7 5PX 0.00000 0.00000 0.00000 0.31254 0.00000
|
||||||
|
8 5PY 0.00000 0.00000 0.00000 0.00000 0.31254
|
||||||
|
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
6 7 8 9 10
|
||||||
|
6 4PZ 0.50647
|
||||||
|
7 5PX 0.00000 0.42989
|
||||||
|
8 5PY 0.00000 0.00000 0.42989
|
||||||
|
9 5PZ 0.15196 0.00000 0.00000 0.18961
|
||||||
|
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
11 12 13 14
|
||||||
|
11 6D+1 0.00000
|
||||||
|
12 6D-1 0.00000 0.00000
|
||||||
|
13 6D+2 0.00000 0.00000 0.00000
|
||||||
|
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
||||||
|
Gross orbital populations:
|
||||||
|
Total Alpha Beta Spin
|
||||||
|
1 1 F 1S 1.99907 0.99954 0.99954 0.00000
|
||||||
|
2 2S 0.94215 0.47107 0.47107 0.00000
|
||||||
|
3 3S 1.05878 0.52939 0.52939 0.00000
|
||||||
|
4 4PX 1.25757 0.62878 0.62878 0.00000
|
||||||
|
5 4PY 1.25757 0.62878 0.62878 0.00000
|
||||||
|
6 4PZ 0.65843 0.65843 0.00000 0.65843
|
||||||
|
7 5PX 0.74243 0.37122 0.37122 0.00000
|
||||||
|
8 5PY 0.74243 0.37122 0.37122 0.00000
|
||||||
|
9 5PZ 0.34157 0.34157 0.00000 0.34157
|
||||||
|
10 6D 0 0.00000 0.00000 0.00000 0.00000
|
||||||
|
11 6D+1 0.00000 0.00000 0.00000 0.00000
|
||||||
|
12 6D-1 0.00000 0.00000 0.00000 0.00000
|
||||||
|
13 6D+2 0.00000 0.00000 0.00000 0.00000
|
||||||
|
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
||||||
|
Condensed to atoms (all electrons):
|
||||||
|
1
|
||||||
|
1 F 9.000000
|
||||||
|
Atomic-Atomic Spin Densities.
|
||||||
|
1
|
||||||
|
1 F 1.000000
|
||||||
|
Mulliken charges and spin densities:
|
||||||
|
1 2
|
||||||
|
1 F 0.000000 1.000000
|
||||||
|
Sum of Mulliken charges = 0.00000 1.00000
|
||||||
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
||||||
|
1 2
|
||||||
|
1 F 0.000000 1.000000
|
||||||
|
Electronic spatial extent (au): <R**2>= 9.9430
|
||||||
|
Charge= 0.0000 electrons
|
||||||
|
Dipole moment (field-independent basis, Debye):
|
||||||
|
X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000
|
||||||
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
||||||
|
XX= -4.7433 YY= -4.7433 ZZ= -3.8871
|
||||||
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||||||
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
||||||
|
XX= -0.2854 YY= -0.2854 ZZ= 0.5708
|
||||||
|
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= -2.5452 YYYY= -2.5452 ZZZZ= -1.8270 XXXY= 0.0000
|
||||||
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
||||||
|
ZZZY= 0.0000 XXYY= -0.8484 XXZZ= -0.7287 YYZZ= -0.7287
|
||||||
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
||||||
|
N-N= 0.000000000000D+00 E-N=-2.386479254448D+02 KE= 9.937398124718D+01
|
||||||
|
Symmetry AG KE= 8.270514271257D+01
|
||||||
|
Symmetry B1G KE= 0.000000000000D+00
|
||||||
|
Symmetry B2G KE= 1.024234899483D-37
|
||||||
|
Symmetry B3G KE= 1.024234899483D-37
|
||||||
|
Symmetry AU KE= 0.000000000000D+00
|
||||||
|
Symmetry B1U KE= 3.460250014456D+00
|
||||||
|
Symmetry B2U KE= 6.604294260079D+00
|
||||||
|
Symmetry B3U KE= 6.604294260079D+00
|
||||||
|
Orbital energies and kinetic energies (alpha):
|
||||||
|
1 2
|
||||||
|
1 (A1G)--O -26.399410 37.263577
|
||||||
|
2 (A1G)--O -1.654569 4.088995
|
||||||
|
3 O -0.818504 3.302147
|
||||||
|
4 O -0.715066 3.302147
|
||||||
|
5 O -0.715066 3.460250
|
||||||
|
6 V 1.318595 4.242589
|
||||||
|
7 V 1.386748 4.400692
|
||||||
|
8 V 1.386748 4.400692
|
||||||
|
9 (A1G)--V 1.719981 5.189987
|
||||||
|
10 (EG)--V 3.831038 5.739970
|
||||||
|
11 (T2G)--V 3.855866 5.740000
|
||||||
|
12 (T2G)--V 3.855866 5.740000
|
||||||
|
13 (T2G)--V 3.930262 5.740000
|
||||||
|
14 (EG)--V 3.930262 5.740000
|
||||||
|
Total kinetic energy from orbitals= 1.028342312616D+02
|
||||||
|
Isotropic Fermi Contact Couplings
|
||||||
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
||||||
|
1 F(19) 0.00000 0.00000 0.00000 0.00000
|
||||||
|
--------------------------------------------------------
|
||||||
|
Center ---- Spin Dipole Couplings ----
|
||||||
|
3XX-RR 3YY-RR 3ZZ-RR
|
||||||
|
--------------------------------------------------------
|
||||||
|
1 Atom -2.984518 -2.984518 5.969035
|
||||||
|
--------------------------------------------------------
|
||||||
|
XY XZ YZ
|
||||||
|
--------------------------------------------------------
|
||||||
|
1 Atom 0.000000 0.000000 0.000000
|
||||||
|
--------------------------------------------------------
|
||||||
|
|
||||||
|
|
||||||
|
---------------------------------------------------------------------------------
|
||||||
|
Anisotropic Spin Dipole Couplings in Principal Axis System
|
||||||
|
---------------------------------------------------------------------------------
|
||||||
|
|
||||||
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
||||||
|
|
||||||
|
Baa -2.9845 -1498.901 -534.845 -499.980 1.0000 0.0000 0.0000
|
||||||
|
1 F(19) Bbb -2.9845 -1498.901 -534.845 -499.980 0.0000 1.0000 0.0000
|
||||||
|
Bcc 5.9690 2997.802 1069.690 999.959 0.0000 0.0000 1.0000
|
||||||
|
|
||||||
|
|
||||||
|
---------------------------------------------------------------------------------
|
||||||
|
|
||||||
|
No NMR shielding tensors so no spin-rotation constants.
|
||||||
|
Leave Link 601 at Wed Mar 27 11:18:59 2019, MaxMem= 33554432 cpu: 0.2
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
||||||
|
1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\F1(2)\LOOS\27-Mar-2019\0
|
||||||
|
\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,2\F\\Version=ES64L-G09R
|
||||||
|
evD.01\HF=-99.3718619\MP2=-99.5159549\MP3=-99.5255276\PUHF=-99.3718619
|
||||||
|
\PMP2-0=-99.5159549\MP4SDQ=-99.52644\CCSD=-99.5266408\CCSD(T)=-99.5275
|
||||||
|
409\RMSD=7.912e-10\PG=OH [O(F1)]\\@
|
||||||
|
|
||||||
|
|
||||||
|
EXPERIENCE IS THE FRUIT OF THE TREE OF ERRORS.
|
||||||
|
Job cpu time: 0 days 0 hours 0 minutes 7.9 seconds.
|
||||||
|
File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1
|
||||||
|
Normal termination of Gaussian 09 at Wed Mar 27 11:18:59 2019.
|
2
G09/Large_core/Atoms/vdz/H.g09_zmat
Normal file
2
G09/Large_core/Atoms/vdz/H.g09_zmat
Normal file
@ -0,0 +1,2 @@
|
|||||||
|
0,2
|
||||||
|
H
|
8
G09/Large_core/Atoms/vdz/H.inp
Normal file
8
G09/Large_core/Atoms/vdz/H.inp
Normal file
@ -0,0 +1,8 @@
|
|||||||
|
#p ROCCSD(T) cc-pVDZ pop=full gfprint
|
||||||
|
|
||||||
|
G2
|
||||||
|
|
||||||
|
0,2
|
||||||
|
H
|
||||||
|
|
||||||
|
|
509
G09/Large_core/Atoms/vdz/H.out
Normal file
509
G09/Large_core/Atoms/vdz/H.out
Normal file
@ -0,0 +1,509 @@
|
|||||||
|
Entering Gaussian System, Link 0=g09
|
||||||
|
Input=H.inp
|
||||||
|
Output=H.out
|
||||||
|
Initial command:
|
||||||
|
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41712/Gau-1683.inp" -scrdir="/mnt/beegfs/tmpdir/41712/"
|
||||||
|
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 1684.
|
||||||
|
|
||||||
|
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
|
||||||
|
27-Mar-2019
|
||||||
|
******************************************
|
||||||
|
-------------------------------------
|
||||||
|
#p ROCCSD(T) cc-pVDZ pop=full gfprint
|
||||||
|
-------------------------------------
|
||||||
|
1/38=1/1;
|
||||||
|
2/12=2,17=6,18=5,40=1/2;
|
||||||
|
3/5=16,11=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=1/1,4;
|
||||||
|
9/5=7,14=2/13;
|
||||||
|
6/7=3/1;
|
||||||
|
99/5=1,9=1/99;
|
||||||
|
Leave Link 1 at Wed Mar 27 11:18:59 2019, MaxMem= 0 cpu: 0.0
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
|
||||||
|
--
|
||||||
|
G2
|
||||||
|
--
|
||||||
|
Symbolic Z-matrix:
|
||||||
|
Charge = 0 Multiplicity = 2
|
||||||
|
H
|
||||||
|
|
||||||
|
NAtoms= 1 NQM= 1 NQMF= 0 NMMI= 0 NMMIF= 0
|
||||||
|
NMic= 0 NMicF= 0.
|
||||||
|
Isotopes and Nuclear Properties:
|
||||||
|
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
|
||||||
|
in nuclear magnetons)
|
||||||
|
|
||||||
|
Atom 1
|
||||||
|
IAtWgt= 1
|
||||||
|
AtmWgt= 1.0078250
|
||||||
|
NucSpn= 1
|
||||||
|
AtZEff= 0.0000000
|
||||||
|
NQMom= 0.0000000
|
||||||
|
NMagM= 2.7928460
|
||||||
|
AtZNuc= 1.0000000
|
||||||
|
Leave Link 101 at Wed Mar 27 11:18:59 2019, MaxMem= 33554432 cpu: 0.2
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
|
||||||
|
Input orientation:
|
||||||
|
---------------------------------------------------------------------
|
||||||
|
Center Atomic Atomic Coordinates (Angstroms)
|
||||||
|
Number Number Type X Y Z
|
||||||
|
---------------------------------------------------------------------
|
||||||
|
1 1 0 0.000000 0.000000 0.000000
|
||||||
|
---------------------------------------------------------------------
|
||||||
|
Stoichiometry H(2)
|
||||||
|
Framework group OH[O(H)]
|
||||||
|
Deg. of freedom 0
|
||||||
|
Full point group OH NOp 48
|
||||||
|
Largest Abelian subgroup D2H NOp 8
|
||||||
|
Largest concise Abelian subgroup C1 NOp 1
|
||||||
|
Standard orientation:
|
||||||
|
---------------------------------------------------------------------
|
||||||
|
Center Atomic Atomic Coordinates (Angstroms)
|
||||||
|
Number Number Type X Y Z
|
||||||
|
---------------------------------------------------------------------
|
||||||
|
1 1 0 0.000000 0.000000 0.000000
|
||||||
|
---------------------------------------------------------------------
|
||||||
|
Leave Link 202 at Wed Mar 27 11:19:00 2019, MaxMem= 33554432 cpu: 0.0
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
|
||||||
|
Standard basis: CC-pVDZ (5D, 7F)
|
||||||
|
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
|
||||||
|
AO basis set (Overlap normalization):
|
||||||
|
Atom H1 Shell 1 S 3 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.1301000000D+02 0.3349872639D-01
|
||||||
|
0.1962000000D+01 0.2348008012D+00
|
||||||
|
0.4446000000D+00 0.8136829579D+00
|
||||||
|
Atom H1 Shell 2 S 1 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.1220000000D+00 0.1000000000D+01
|
||||||
|
Atom H1 Shell 3 P 1 bf 3 - 5 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.7270000000D+00 0.1000000000D+01
|
||||||
|
There are 2 symmetry adapted cartesian basis functions of AG symmetry.
|
||||||
|
There are 0 symmetry adapted cartesian basis functions of B1G symmetry.
|
||||||
|
There are 0 symmetry adapted cartesian basis functions of B2G symmetry.
|
||||||
|
There are 0 symmetry adapted cartesian basis functions of B3G symmetry.
|
||||||
|
There are 0 symmetry adapted cartesian basis functions of AU symmetry.
|
||||||
|
There are 1 symmetry adapted cartesian basis functions of B1U symmetry.
|
||||||
|
There are 1 symmetry adapted cartesian basis functions of B2U symmetry.
|
||||||
|
There are 1 symmetry adapted cartesian basis functions of B3U symmetry.
|
||||||
|
There are 2 symmetry adapted basis functions of AG symmetry.
|
||||||
|
There are 0 symmetry adapted basis functions of B1G symmetry.
|
||||||
|
There are 0 symmetry adapted basis functions of B2G symmetry.
|
||||||
|
There are 0 symmetry adapted basis functions of B3G symmetry.
|
||||||
|
There are 0 symmetry adapted basis functions of AU symmetry.
|
||||||
|
There are 1 symmetry adapted basis functions of B1U symmetry.
|
||||||
|
There are 1 symmetry adapted basis functions of B2U symmetry.
|
||||||
|
There are 1 symmetry adapted basis functions of B3U symmetry.
|
||||||
|
5 basis functions, 7 primitive gaussians, 5 cartesian basis functions
|
||||||
|
1 alpha electrons 0 beta electrons
|
||||||
|
nuclear repulsion energy 0.0000000000 Hartrees.
|
||||||
|
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
|
||||||
|
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
|
||||||
|
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
|
||||||
|
NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
|
||||||
|
Integral buffers will be 131072 words long.
|
||||||
|
Raffenetti 2 integral format.
|
||||||
|
Two-electron integral symmetry is turned on.
|
||||||
|
Leave Link 301 at Wed Mar 27 11:19:00 2019, MaxMem= 33554432 cpu: 0.1
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
|
||||||
|
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
|
||||||
|
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
|
||||||
|
One-electron integrals computed using PRISM.
|
||||||
|
NBasis= 5 RedAO= T EigKep= 8.91D-01 NBF= 2 0 0 0 0 1 1 1
|
||||||
|
NBsUse= 5 1.00D-06 EigRej= -1.00D+00 NBFU= 2 0 0 0 0 1 1 1
|
||||||
|
Leave Link 302 at Wed Mar 27 11:19:00 2019, MaxMem= 33554432 cpu: 0.2
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
|
||||||
|
DipDrv: MaxL=1.
|
||||||
|
Leave Link 303 at Wed Mar 27 11:19:00 2019, MaxMem= 33554432 cpu: 0.1
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
|
||||||
|
ExpMin= 1.22D-01 ExpMax= 1.30D+01 ExpMxC= 1.30D+01 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
|
||||||
|
Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess.
|
||||||
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14
|
||||||
|
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
||||||
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
||||||
|
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
|
||||||
|
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
|
||||||
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||||||
|
Petite list used in FoFCou.
|
||||||
|
Harris En=-0.460829601745501
|
||||||
|
JPrj=0 DoOrth=F DoCkMO=F.
|
||||||
|
Initial guess orbital symmetries:
|
||||||
|
Occupied (A1G)
|
||||||
|
Virtual (A1G) (T1U) (T1U) (T1U)
|
||||||
|
The electronic state of the initial guess is 2-A1G.
|
||||||
|
Leave Link 401 at Wed Mar 27 11:19:00 2019, MaxMem= 33554432 cpu: 0.1
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
|
||||||
|
Restricted open shell SCF:
|
||||||
|
Using DIIS extrapolation, IDIIS= 1040.
|
||||||
|
Integral symmetry usage will be decided dynamically.
|
||||||
|
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=821977.
|
||||||
|
IVT= 20304 IEndB= 20304 NGot= 33554432 MDV= 33533518
|
||||||
|
LenX= 33533518 LenY= 33532636
|
||||||
|
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= 15 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||||||
|
Petite list used in FoFCou.
|
||||||
|
|
||||||
|
Cycle 1 Pass 1 IDiag 1:
|
||||||
|
E=-0.496084114007981
|
||||||
|
DIIS: error= 2.33D-02 at cycle 1 NSaved= 1.
|
||||||
|
NSaved= 1 IEnMin= 1 EnMin=-0.496084114007981 IErMin= 1 ErrMin= 2.33D-02
|
||||||
|
ErrMax= 2.33D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.17D-03 BMatP= 2.17D-03
|
||||||
|
IDIUse=3 WtCom= 7.67D-01 WtEn= 2.33D-01
|
||||||
|
Coeff-Com: 0.100D+01
|
||||||
|
Coeff-En: 0.100D+01
|
||||||
|
Coeff: 0.100D+01
|
||||||
|
Gap= 0.751 Goal= None Shift= 0.000
|
||||||
|
GapD= 0.751 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
|
||||||
|
RMSDP=1.69D-02 MaxDP=8.51D-02 OVMax= 0.00D+00
|
||||||
|
|
||||||
|
Cycle 2 Pass 1 IDiag 1:
|
||||||
|
E=-0.499245919337665 Delta-E= -0.003161805330 Rises=F Damp=F
|
||||||
|
DIIS: error= 2.35D-03 at cycle 2 NSaved= 2.
|
||||||
|
NSaved= 2 IEnMin= 2 EnMin=-0.499245919337665 IErMin= 2 ErrMin= 2.35D-03
|
||||||
|
ErrMax= 2.35D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-05 BMatP= 2.17D-03
|
||||||
|
IDIUse=3 WtCom= 9.76D-01 WtEn= 2.35D-02
|
||||||
|
Coeff-Com: -0.112D+00 0.111D+01
|
||||||
|
Coeff-En: 0.000D+00 0.100D+01
|
||||||
|
Coeff: -0.110D+00 0.111D+01
|
||||||
|
Gap= 0.740 Goal= None Shift= 0.000
|
||||||
|
RMSDP=1.94D-03 MaxDP=1.02D-02 DE=-3.16D-03 OVMax= 0.00D+00
|
||||||
|
|
||||||
|
Cycle 3 Pass 1 IDiag 1:
|
||||||
|
E=-0.499278387715619 Delta-E= -0.000032468378 Rises=F Damp=F
|
||||||
|
DIIS: error= 5.17D-05 at cycle 3 NSaved= 3.
|
||||||
|
NSaved= 3 IEnMin= 3 EnMin=-0.499278387715619 IErMin= 3 ErrMin= 5.17D-05
|
||||||
|
ErrMax= 5.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-08 BMatP= 2.21D-05
|
||||||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||||
|
Large coefficients: NSaved= 3 BigCof= 0.00 CofMax= 10.00 Det=-6.78D-21
|
||||||
|
Inversion failed. Reducing to 2 matrices.
|
||||||
|
Coeff-Com: 0.215D-01 0.978D+00
|
||||||
|
Coeff: 0.215D-01 0.978D+00
|
||||||
|
Gap= 0.740 Goal= None Shift= 0.000
|
||||||
|
RMSDP=4.20D-05 MaxDP=2.22D-04 DE=-3.25D-05 OVMax= 0.00D+00
|
||||||
|
|
||||||
|
Cycle 4 Pass 1 IDiag 1:
|
||||||
|
E=-0.499278403419484 Delta-E= -0.000000015704 Rises=F Damp=F
|
||||||
|
DIIS: error= 1.29D-07 at cycle 4 NSaved= 3.
|
||||||
|
NSaved= 3 IEnMin= 3 EnMin=-0.499278403419484 IErMin= 3 ErrMin= 1.29D-07
|
||||||
|
ErrMax= 1.29D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.67D-14 BMatP= 1.07D-08
|
||||||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||||
|
Large coefficients: NSaved= 3 BigCof= 0.00 CofMax= 10.00 Det=-1.65D-24
|
||||||
|
Inversion failed. Reducing to 2 matrices.
|
||||||
|
Coeff-Com: 0.249D-02 0.998D+00
|
||||||
|
Coeff: 0.249D-02 0.998D+00
|
||||||
|
Gap= 0.740 Goal= None Shift= 0.000
|
||||||
|
RMSDP=1.04D-07 MaxDP=5.52D-07 DE=-1.57D-08 OVMax= 0.00D+00
|
||||||
|
|
||||||
|
Cycle 5 Pass 1 IDiag 1:
|
||||||
|
E=-0.499278403419582 Delta-E= 0.000000000000 Rises=F Damp=F
|
||||||
|
DIIS: error= 7.09D-12 at cycle 5 NSaved= 3.
|
||||||
|
NSaved= 3 IEnMin= 3 EnMin=-0.499278403419582 IErMin= 3 ErrMin= 7.09D-12
|
||||||
|
ErrMax= 7.09D-12 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-22 BMatP= 6.67D-14
|
||||||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||||
|
Large coefficients: NSaved= 3 BigCof= 0.00 CofMax= 10.00 Det=-1.26D-29
|
||||||
|
Inversion failed. Reducing to 2 matrices.
|
||||||
|
Coeff-Com: -0.549D-04 0.100D+01
|
||||||
|
Coeff: -0.549D-04 0.100D+01
|
||||||
|
Gap= 0.740 Goal= None Shift= 0.000
|
||||||
|
RMSDP=5.74D-12 MaxDP=3.03D-11 DE=-9.77D-14 OVMax= 0.00D+00
|
||||||
|
|
||||||
|
SCF Done: E(ROHF) = -0.499278403420 A.U. after 5 cycles
|
||||||
|
NFock= 5 Conv=0.57D-11 -V/T= 2.0000
|
||||||
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
||||||
|
<L.S>= 0.000000000000E+00
|
||||||
|
KE= 4.992896392672D-01 PE=-9.985680426867D-01 EE= 0.000000000000D+00
|
||||||
|
Annihilation of the first spin contaminant:
|
||||||
|
S**2 before annihilation 0.7500, after 0.7500
|
||||||
|
Leave Link 502 at Wed Mar 27 11:19:01 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.
|
||||||
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
||||||
|
Range of M.O.s used for correlation: 1 5
|
||||||
|
NBasis= 5 NAE= 1 NBE= 0 NFC= 0 NFV= 0
|
||||||
|
NROrb= 5 NOA= 1 NOB= 0 NVA= 4 NVB= 5
|
||||||
|
*** There is no correlation energy for this system ***
|
||||||
|
Singles contribution to E2= -0.1123150196D-30
|
||||||
|
Leave Link 801 at Wed Mar 27 11:19:01 2019, MaxMem= 33554432 cpu: 0.1
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
||||||
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
||||||
|
Semi-Direct transformation.
|
||||||
|
ModeAB= 2 MOrb= 1 LenV= 33448119
|
||||||
|
LASXX= 7 LTotXX= 7 LenRXX= 7
|
||||||
|
LTotAB= 18 MaxLAS= 75 LenRXY= 75
|
||||||
|
NonZer= 90 LenScr= 720896 LnRSAI= 0
|
||||||
|
LnScr1= 0 LExtra= 0 Total= 720978
|
||||||
|
MaxDsk= -1 SrtSym= F ITran= 4
|
||||||
|
DoSDTr: NPSUse= 1
|
||||||
|
JobTyp=1 Pass 1: I= 1 to 1.
|
||||||
|
(rs|ai) integrals will be sorted in core.
|
||||||
|
Complete sort for first half transformation.
|
||||||
|
First half transformation complete.
|
||||||
|
Complete sort for second half transformation.
|
||||||
|
Second half transformation complete.
|
||||||
|
Spin components of T(2) and E(2):
|
||||||
|
alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00
|
||||||
|
alpha-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00
|
||||||
|
beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00
|
||||||
|
ANorm= 0.1000000000D+01
|
||||||
|
E2 = -0.1123150196D-30 EUMP2 = -0.49927840341958D+00
|
||||||
|
Leave Link 804 at Wed Mar 27 11:19:01 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=801997.
|
||||||
|
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= 15 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||||||
|
Petite list used in FoFCou.
|
||||||
|
CCSD(T)
|
||||||
|
=======
|
||||||
|
Iterations= 50 Convergence= 0.100D-06
|
||||||
|
Iteration Nr. 1
|
||||||
|
**********************
|
||||||
|
Illegal file or unit passed to FileIO.
|
||||||
|
FileIO: IOper= 2 IFilNo(1)= 0 Len= 0 IPos= 0 Q= 139981390957792
|
||||||
|
|
||||||
|
|
||||||
|
dumping /fiocom/, unit = 1 NFiles = 85 SizExt = 4194304 WInBlk = 65536
|
||||||
|
defal = F LstWrd = 6160384 FType=2 FMxFil=10000
|
||||||
|
|
||||||
|
Number 0 0 0 5 7 15
|
||||||
|
Base 4327883 4325376 5177344 4194304 4128768 4194308
|
||||||
|
End 4390912 4327614 6160384 4194308 4128774 4194311
|
||||||
|
End1 4390912 4327614 6160384 4194308 4128774 4194311
|
||||||
|
Wr Pntr 4327883 4325376 5177344 4194304 4128768 4194311
|
||||||
|
Rd Pntr 4327890 4325376 5177344 4194308 4128774 4194311
|
||||||
|
Length 63029 2238 983040 4 6 3
|
||||||
|
|
||||||
|
Number 16 25 30 110 201 203
|
||||||
|
Base 4128774 3997696 4915200 4063232 4194304 4128768
|
||||||
|
End 4128786 3997700 4915204 4063236 4194311 4128843
|
||||||
|
End1 4128786 4063232 4980736 4128768 4259840 4194304
|
||||||
|
Wr Pntr 4128774 3997696 4915204 4063232 4194304 4128768
|
||||||
|
Rd Pntr 4128786 3997700 4915204 4063232 4194304 4128768
|
||||||
|
Length 12 4 4 4 7 75
|
||||||
|
|
||||||
|
Number 501 502 503 507 508 514
|
||||||
|
Base 458752 720896 983040 1048576 2621440 2818048
|
||||||
|
End 459752 725008 983044 1048598 2621470 2818063
|
||||||
|
End1 524288 786432 1048576 1114112 2686976 2883584
|
||||||
|
Wr Pntr 458752 720896 983040 1048576 2621440 2818048
|
||||||
|
Rd Pntr 458752 720896 983040 1048576 2621470 2818048
|
||||||
|
Length 1000 4112 4 22 30 15
|
||||||
|
|
||||||
|
Number 515 516 517 518 520 521
|
||||||
|
Base 2752512 2686976 3014656 2949120 2424832 1638400
|
||||||
|
End 2752572 2687021 3014661 2949165 2424842 1638435
|
||||||
|
End1 2818048 2752512 3080192 3014656 2490368 1703936
|
||||||
|
Wr Pntr 2752512 2686976 3014656 2949120 2424832 1638400
|
||||||
|
Rd Pntr 2752512 2686976 3014656 2949120 2424832 1638400
|
||||||
|
Length 60 45 5 45 10 35
|
||||||
|
|
||||||
|
Number 522 523 524 526 528 530
|
||||||
|
Base 3145728 3080192 3342336 3407872 3473408 3538944
|
||||||
|
End 3145738 3080202 3342361 3407897 3473423 3538959
|
||||||
|
End1 3211264 3145728 3407872 3473408 3538944 3604480
|
||||||
|
Wr Pntr 3145728 3080192 3342336 3407872 3473408 3538944
|
||||||
|
Rd Pntr 3145738 3080192 3342336 3407872 3473408 3538944
|
||||||
|
Length 10 10 25 25 15 15
|
||||||
|
|
||||||
|
Number 532 534 536 538 540 545
|
||||||
|
Base 3735552 3211264 3801088 3866624 3932160 4456448
|
||||||
|
End 3735567 3211279 3801103 3866639 3932185 4456476
|
||||||
|
End1 3801088 3276800 3866624 3932160 3997696 4521984
|
||||||
|
Wr Pntr 3735552 3211264 3801088 3866624 3932160 4456448
|
||||||
|
Rd Pntr 3735552 3211264 3801103 3866639 3932160 4456448
|
||||||
|
Length 15 15 15 15 25 28
|
||||||
|
|
||||||
|
Number 547 548 549 551 552 559
|
||||||
|
Base 4587520 4653056 4718592 1376256 1245184 1900544
|
||||||
|
End 4587530 4653106 4718617 1376294 1245203 1900546
|
||||||
|
End1 4653056 4718592 4784128 1441792 1310720 1966080
|
||||||
|
Wr Pntr 4587520 4653056 4718592 1376256 1245184 1900544
|
||||||
|
Rd Pntr 4587530 4653056 4718592 1376256 1245184 1900544
|
||||||
|
Length 10 50 25 38 19 2
|
||||||
|
|
||||||
|
Number 561 562 563 564 565 569
|
||||||
|
Base 1441792 1179648 3604480 3670016 2162688 4390912
|
||||||
|
End 1441793 1185754 3604485 3670021 2162832 4390914
|
||||||
|
End1 1507328 1245184 3670016 3735552 2228224 4456448
|
||||||
|
Wr Pntr 1441792 1179648 3604480 3670016 2162688 4390912
|
||||||
|
Rd Pntr 1441792 1179648 3604480 3670016 2162688 4390912
|
||||||
|
Length 1 6106 5 5 144 2
|
||||||
|
|
||||||
|
Number 571 577 579 580 581 582
|
||||||
|
Base 4327868 2097152 1310720 1769472 1835008 2031616
|
||||||
|
End 4327883 2097204 1310728 1769552 1835160 2031631
|
||||||
|
End1 4327883 2162688 1376256 1835008 1900544 2097152
|
||||||
|
Wr Pntr 4327868 2097152 1310720 1769472 1835008 2031616
|
||||||
|
Rd Pntr 4327868 2097152 1310720 1769472 1835008 2031616
|
||||||
|
Length 15 52 8 80 152 15
|
||||||
|
|
||||||
|
Number 583 584 598 600 603 605
|
||||||
|
Base 1966080 2228224 786432 5111808 2490368 2555904
|
||||||
|
End 1966082 2228230 786434 5112878 2490369 2555905
|
||||||
|
End1 2031616 2293760 851968 5177344 2555904 2621440
|
||||||
|
Wr Pntr 1966080 2228224 786432 5111808 2490368 2555904
|
||||||
|
Rd Pntr 1966080 2228224 786432 5111808 2490368 2555904
|
||||||
|
Length 2 6 2 1070 1 1
|
||||||
|
|
||||||
|
Number 606 607 619 634 670 674
|
||||||
|
Base 3276800 4521984 2293760 4327614 1703936 1114112
|
||||||
|
End 3276810 4521994 2293957 4327868 1704022 1114153
|
||||||
|
End1 3342336 4587520 2359296 4327868 1769472 1179648
|
||||||
|
Wr Pntr 3276800 4521984 2293760 4327614 1703936 1114112
|
||||||
|
Rd Pntr 3276800 4521984 2293760 4327868 1703936 1114112
|
||||||
|
Length 10 10 197 254 86 41
|
||||||
|
|
||||||
|
Number 685 694 695 698 752 760
|
||||||
|
Base 2883584 4784128 2359296 1572864 4849664 4259840
|
||||||
|
End 2883609 4784138 2359355 1572870 4849665 4259890
|
||||||
|
End1 2949120 4849664 2424832 1638400 4915200 4325376
|
||||||
|
Wr Pntr 2883584 4784128 2359296 1572864 4849664 4259840
|
||||||
|
Rd Pntr 2883584 4784128 2359296 1572864 4849665 4259840
|
||||||
|
Length 25 10 59 6 1 50
|
||||||
|
|
||||||
|
Number 761 989 991 992 993 994
|
||||||
|
Base 1507328 524288 655360 589824 393216 65536
|
||||||
|
End 1507329 544288 661922 589833 393416 65566
|
||||||
|
End1 1572864 589824 720896 655360 458752 131072
|
||||||
|
Wr Pntr 1507328 524288 655360 589824 393216 65536
|
||||||
|
Rd Pntr 1507328 524288 655360 589824 393216 65536
|
||||||
|
Length 1 20000 6562 9 200 30
|
||||||
|
|
||||||
|
Number 995 996 997 998 999 1001
|
||||||
|
Base 327680 196608 262144 131072 851968 4980736
|
||||||
|
End 327700 196808 262236 131272 954472 4980807
|
||||||
|
End1 393216 262144 327680 196608 983040 5046272
|
||||||
|
Wr Pntr 327680 196608 262144 131272 851968 4980736
|
||||||
|
Rd Pntr 327680 196608 262144 131272 851968 4980736
|
||||||
|
Length 20 200 92 200 102504 71
|
||||||
|
|
||||||
|
Number 2999
|
||||||
|
Base 5046272
|
||||||
|
End 5046276
|
||||||
|
End1 5111808
|
||||||
|
Wr Pntr 5046276
|
||||||
|
Rd Pntr 5046276
|
||||||
|
Length 4
|
||||||
|
|
||||||
|
|
||||||
|
dumping /fiocom/, unit = 2 NFiles = 7 SizExt = 4194304 WInBlk = 65536
|
||||||
|
defal = F LstWrd = 131072 FType=2 FMxFil=10000
|
||||||
|
|
||||||
|
Number 0 508 522 536 538 634
|
||||||
|
Base 66060 65536 65766 66030 66045 65776
|
||||||
|
End 131072 65566 65776 66045 66060 66030
|
||||||
|
End1 131072 65566 65776 66045 66060 66030
|
||||||
|
Wr Pntr 66060 65536 65766 66030 66045 65776
|
||||||
|
Rd Pntr 66060 65536 65766 66030 66045 65776
|
||||||
|
Length 65012 30 10 15 15 254
|
||||||
|
|
||||||
|
Number 998
|
||||||
|
Base 65566
|
||||||
|
End 65766
|
||||||
|
End1 65766
|
||||||
|
Wr Pntr 65566
|
||||||
|
Rd Pntr 65566
|
||||||
|
Length 200
|
||||||
|
|
||||||
|
|
||||||
|
dumping /fiocom/, unit = 3 NFiles = 1 SizExt = 524288 WInBlk = 65536
|
||||||
|
defal = T LstWrd = 131072 FType=2 FMxFil=10000
|
||||||
|
|
||||||
|
Number 0
|
||||||
|
Base 65536
|
||||||
|
End 131072
|
||||||
|
End1 131072
|
||||||
|
Wr Pntr 65536
|
||||||
|
Rd Pntr 65536
|
||||||
|
Length 65536
|
||||||
|
Error termination in NtrErr:
|
||||||
|
NtrErr Called from FileIO.
|
2
G09/Large_core/Atoms/vdz/Li.g09_zmat
Normal file
2
G09/Large_core/Atoms/vdz/Li.g09_zmat
Normal file
@ -0,0 +1,2 @@
|
|||||||
|
0,2
|
||||||
|
Li
|
8
G09/Large_core/Atoms/vdz/Li.inp
Normal file
8
G09/Large_core/Atoms/vdz/Li.inp
Normal file
@ -0,0 +1,8 @@
|
|||||||
|
#p ROCCSD(T) cc-pVDZ pop=full gfprint
|
||||||
|
|
||||||
|
G2
|
||||||
|
|
||||||
|
0,2
|
||||||
|
Li
|
||||||
|
|
||||||
|
|
560
G09/Large_core/Atoms/vdz/Li.out
Normal file
560
G09/Large_core/Atoms/vdz/Li.out
Normal file
@ -0,0 +1,560 @@
|
|||||||
|
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/41712/Gau-1685.inp" -scrdir="/mnt/beegfs/tmpdir/41712/"
|
||||||
|
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 1686.
|
||||||
|
|
||||||
|
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
|
||||||
|
27-Mar-2019
|
||||||
|
******************************************
|
||||||
|
-------------------------------------
|
||||||
|
#p ROCCSD(T) cc-pVDZ pop=full gfprint
|
||||||
|
-------------------------------------
|
||||||
|
1/38=1/1;
|
||||||
|
2/12=2,17=6,18=5,40=1/2;
|
||||||
|
3/5=16,11=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=1/1,4;
|
||||||
|
9/5=7,14=2/13;
|
||||||
|
6/7=3/1;
|
||||||
|
99/5=1,9=1/99;
|
||||||
|
Leave Link 1 at Wed Mar 27 11:19:02 2019, MaxMem= 0 cpu: 0.1
|
||||||
|
(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 Wed Mar 27 11:19:02 2019, MaxMem= 33554432 cpu: 0.2
|
||||||
|
(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 Wed Mar 27 11:19:02 2019, MaxMem= 33554432 cpu: 0.0
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
|
||||||
|
Standard basis: CC-pVDZ (5D, 7F)
|
||||||
|
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
|
||||||
|
Ernie: 3 primitive shells out of 22 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 P 3 bf 4 - 6 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 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.2403000000D-01 0.1000000000D+01
|
||||||
|
Atom Li1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.1239000000D+00 0.1000000000D+01
|
||||||
|
There are 6 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 2 symmetry adapted cartesian basis functions of B1U symmetry.
|
||||||
|
There are 2 symmetry adapted cartesian basis functions of B2U symmetry.
|
||||||
|
There are 2 symmetry adapted cartesian basis functions of B3U symmetry.
|
||||||
|
There are 5 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 2 symmetry adapted basis functions of B1U symmetry.
|
||||||
|
There are 2 symmetry adapted basis functions of B2U symmetry.
|
||||||
|
There are 2 symmetry adapted basis functions of B3U symmetry.
|
||||||
|
14 basis functions, 32 primitive gaussians, 15 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 Wed Mar 27 11:19:02 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= 14 RedAO= T EigKep= 3.91D-01 NBF= 5 1 1 1 0 2 2 2
|
||||||
|
NBsUse= 14 1.00D-06 EigRej= -1.00D+00 NBFU= 5 1 1 1 0 2 2 2
|
||||||
|
Leave Link 302 at Wed Mar 27 11:19:02 2019, MaxMem= 33554432 cpu: 0.2
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
|
||||||
|
DipDrv: MaxL=1.
|
||||||
|
Leave Link 303 at Wed Mar 27 11:19:03 2019, MaxMem= 33554432 cpu: 0.1
|
||||||
|
(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= -7.38581788230174
|
||||||
|
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)
|
||||||
|
The electronic state of the initial guess is 2-A1G.
|
||||||
|
Leave Link 401 at Wed Mar 27 11:19:03 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=854722.
|
||||||
|
IVT= 20457 IEndB= 20457 NGot= 33554432 MDV= 33530566
|
||||||
|
LenX= 33530566 LenY= 33529684
|
||||||
|
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= 105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||||||
|
Petite list used in FoFCou.
|
||||||
|
|
||||||
|
Cycle 1 Pass 1 IDiag 1:
|
||||||
|
E= -7.43131607714881
|
||||||
|
DIIS: error= 1.31D-02 at cycle 1 NSaved= 1.
|
||||||
|
NSaved= 1 IEnMin= 1 EnMin= -7.43131607714881 IErMin= 1 ErrMin= 1.31D-02
|
||||||
|
ErrMax= 1.31D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.04D-04 BMatP= 7.04D-04
|
||||||
|
IDIUse=3 WtCom= 8.69D-01 WtEn= 1.31D-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=4.13D-03 MaxDP=3.83D-02 OVMax= 1.85D-02
|
||||||
|
|
||||||
|
Cycle 2 Pass 1 IDiag 1:
|
||||||
|
E= -7.43182223232223 Delta-E= -0.000506155173 Rises=F Damp=T
|
||||||
|
DIIS: error= 6.78D-03 at cycle 2 NSaved= 2.
|
||||||
|
NSaved= 2 IEnMin= 2 EnMin= -7.43182223232223 IErMin= 2 ErrMin= 6.78D-03
|
||||||
|
ErrMax= 6.78D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-04 BMatP= 7.04D-04
|
||||||
|
IDIUse=3 WtCom= 9.32D-01 WtEn= 6.78D-02
|
||||||
|
Coeff-Com: -0.109D+01 0.209D+01
|
||||||
|
Coeff-En: 0.000D+00 0.100D+01
|
||||||
|
Coeff: -0.102D+01 0.202D+01
|
||||||
|
Gap= 0.086 Goal= None Shift= 0.000
|
||||||
|
RMSDP=1.56D-03 MaxDP=1.43D-02 DE=-5.06D-04 OVMax= 1.15D-02
|
||||||
|
|
||||||
|
Cycle 3 Pass 1 IDiag 1:
|
||||||
|
E= -7.43238882496196 Delta-E= -0.000566592640 Rises=F Damp=F
|
||||||
|
DIIS: error= 1.01D-03 at cycle 3 NSaved= 3.
|
||||||
|
NSaved= 3 IEnMin= 3 EnMin= -7.43238882496196 IErMin= 3 ErrMin= 1.01D-03
|
||||||
|
ErrMax= 1.01D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.82D-06 BMatP= 1.97D-04
|
||||||
|
IDIUse=3 WtCom= 9.90D-01 WtEn= 1.01D-02
|
||||||
|
Coeff-Com: -0.532D+00 0.972D+00 0.560D+00
|
||||||
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
||||||
|
Coeff: -0.526D+00 0.962D+00 0.564D+00
|
||||||
|
Gap= 0.087 Goal= None Shift= 0.000
|
||||||
|
RMSDP=8.74D-04 MaxDP=1.21D-02 DE=-5.67D-04 OVMax= 5.95D-03
|
||||||
|
|
||||||
|
Cycle 4 Pass 1 IDiag 1:
|
||||||
|
E= -7.43241143305922 Delta-E= -0.000022608097 Rises=F Damp=F
|
||||||
|
DIIS: error= 5.51D-04 at cycle 4 NSaved= 4.
|
||||||
|
NSaved= 4 IEnMin= 4 EnMin= -7.43241143305922 IErMin= 4 ErrMin= 5.51D-04
|
||||||
|
ErrMax= 5.51D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-06 BMatP= 5.82D-06
|
||||||
|
IDIUse=3 WtCom= 9.94D-01 WtEn= 5.51D-03
|
||||||
|
Coeff-Com: 0.479D+00-0.845D+00-0.260D+01 0.397D+01
|
||||||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||||||
|
Coeff: 0.477D+00-0.840D+00-0.259D+01 0.395D+01
|
||||||
|
Gap= 0.087 Goal= None Shift= 0.000
|
||||||
|
RMSDP=1.82D-03 MaxDP=2.50D-02 DE=-2.26D-05 OVMax= 1.25D-02
|
||||||
|
|
||||||
|
Cycle 5 Pass 1 IDiag 1:
|
||||||
|
E= -7.43241332945381 Delta-E= -0.000001896395 Rises=F Damp=F
|
||||||
|
DIIS: error= 4.87D-04 at cycle 5 NSaved= 5.
|
||||||
|
NSaved= 5 IEnMin= 5 EnMin= -7.43241332945381 IErMin= 5 ErrMin= 4.87D-04
|
||||||
|
ErrMax= 4.87D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-06 BMatP= 1.56D-06
|
||||||
|
IDIUse=3 WtCom= 9.95D-01 WtEn= 4.87D-03
|
||||||
|
Large coefficients: NSaved= 5 BigCof= 0.00 CofMax= 10.00 Det=-5.44D-21
|
||||||
|
Inversion failed. Reducing to 4 matrices.
|
||||||
|
Coeff-Com: 0.826D-02-0.565D+00 0.130D+01 0.260D+00
|
||||||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||||||
|
Coeff: 0.822D-02-0.562D+00 0.129D+01 0.263D+00
|
||||||
|
Gap= 0.087 Goal= None Shift= 0.000
|
||||||
|
RMSDP=8.58D-04 MaxDP=1.19D-02 DE=-1.90D-06 OVMax= 5.87D-03
|
||||||
|
|
||||||
|
Cycle 6 Pass 1 IDiag 1:
|
||||||
|
E= -7.43241987930719 Delta-E= -0.000006549853 Rises=F Damp=F
|
||||||
|
DIIS: error= 3.66D-06 at cycle 6 NSaved= 5.
|
||||||
|
NSaved= 5 IEnMin= 5 EnMin= -7.43241987930719 IErMin= 5 ErrMin= 3.66D-06
|
||||||
|
ErrMax= 3.66D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.93D-11 BMatP= 1.20D-06
|
||||||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||||
|
Large coefficients: NSaved= 5 BigCof= 0.00 CofMax= 10.00 Det=-3.60D-22
|
||||||
|
Inversion failed. Reducing to 4 matrices.
|
||||||
|
Coeff-Com: -0.656D-03-0.535D-03 0.551D-02 0.996D+00
|
||||||
|
Coeff: -0.656D-03-0.535D-03 0.551D-02 0.996D+00
|
||||||
|
Gap= 0.087 Goal= None Shift= 0.000
|
||||||
|
RMSDP=6.44D-06 MaxDP=8.86D-05 DE=-6.55D-06 OVMax= 4.41D-05
|
||||||
|
|
||||||
|
Cycle 7 Pass 1 IDiag 1:
|
||||||
|
E= -7.43241987967612 Delta-E= -0.000000000369 Rises=F Damp=F
|
||||||
|
DIIS: error= 5.51D-09 at cycle 7 NSaved= 5.
|
||||||
|
NSaved= 5 IEnMin= 5 EnMin= -7.43241987967612 IErMin= 5 ErrMin= 5.51D-09
|
||||||
|
ErrMax= 5.51D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-16 BMatP= 6.93D-11
|
||||||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||||
|
Large coefficients: NSaved= 5 BigCof= 0.00 CofMax= 10.00 Det=-1.06D-28
|
||||||
|
Inversion failed. Reducing to 4 matrices.
|
||||||
|
Coeff-Com: -0.316D-03 0.423D-03 0.103D+00 0.897D+00
|
||||||
|
Coeff: -0.316D-03 0.423D-03 0.103D+00 0.897D+00
|
||||||
|
Gap= 0.087 Goal= None Shift= 0.000
|
||||||
|
RMSDP=6.47D-09 MaxDP=7.76D-08 DE=-3.69D-10 OVMax= 3.85D-08
|
||||||
|
|
||||||
|
SCF Done: E(ROHF) = -7.43241987968 A.U. after 7 cycles
|
||||||
|
NFock= 7 Conv=0.65D-08 -V/T= 2.0000
|
||||||
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
||||||
|
<L.S>= 0.000000000000E+00
|
||||||
|
KE= 7.432403460395D+00 PE=-1.714589452708D+01 EE= 2.281071187012D+00
|
||||||
|
Annihilation of the first spin contaminant:
|
||||||
|
S**2 before annihilation 0.7500, after 0.7500
|
||||||
|
Leave Link 502 at Wed Mar 27 11:19:03 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.
|
||||||
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
||||||
|
ExpMin= 2.40D-02 ExpMax= 1.47D+03 ExpMxC= 5.03D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
||||||
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
|
||||||
|
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
||||||
|
Largest valence mixing into a core orbital is 3.57D-04
|
||||||
|
Largest core mixing into a valence orbital is 2.48D-04
|
||||||
|
Range of M.O.s used for correlation: 2 14
|
||||||
|
NBasis= 14 NAE= 2 NBE= 1 NFC= 1 NFV= 0
|
||||||
|
NROrb= 13 NOA= 1 NOB= 0 NVA= 12 NVB= 13
|
||||||
|
*** There is no correlation energy for this system ***
|
||||||
|
Singles contribution to E2= -0.3610759127D-11
|
||||||
|
Leave Link 801 at Wed Mar 27 11:19:04 2019, MaxMem= 33554432 cpu: 0.2
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
||||||
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
||||||
|
Semi-Direct transformation.
|
||||||
|
ModeAB= 2 MOrb= 1 LenV= 33387822
|
||||||
|
LASXX= 126 LTotXX= 126 LenRXX= 126
|
||||||
|
LTotAB= 187 MaxLAS= 1560 LenRXY= 1560
|
||||||
|
NonZer= 1833 LenScr= 720896 LnRSAI= 0
|
||||||
|
LnScr1= 0 LExtra= 0 Total= 722582
|
||||||
|
MaxDsk= -1 SrtSym= F ITran= 4
|
||||||
|
DoSDTr: NPSUse= 1
|
||||||
|
JobTyp=1 Pass 1: I= 1 to 1.
|
||||||
|
(rs|ai) integrals will be sorted in core.
|
||||||
|
Complete sort for first half transformation.
|
||||||
|
First half transformation complete.
|
||||||
|
Complete sort for second half transformation.
|
||||||
|
Second half transformation complete.
|
||||||
|
Spin components of T(2) and E(2):
|
||||||
|
alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00
|
||||||
|
alpha-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00
|
||||||
|
beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00
|
||||||
|
ANorm= 0.1000000000D+01
|
||||||
|
E2 = -0.3610759127D-11 EUMP2 = -0.74324198796797D+01
|
||||||
|
Leave Link 804 at Wed Mar 27 11:19:04 2019, MaxMem= 33554432 cpu: 0.1
|
||||||
|
(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=828711.
|
||||||
|
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= 105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||||||
|
Petite list used in FoFCou.
|
||||||
|
CCSD(T)
|
||||||
|
=======
|
||||||
|
Iterations= 50 Convergence= 0.100D-06
|
||||||
|
Iteration Nr. 1
|
||||||
|
**********************
|
||||||
|
Illegal file or unit passed to FileIO.
|
||||||
|
FileIO: IOper= 2 IFilNo(1)= 0 Len= 0 IPos= 0 Q= 140299996539304
|
||||||
|
|
||||||
|
|
||||||
|
dumping /fiocom/, unit = 1 NFiles = 85 SizExt = 4194304 WInBlk = 65536
|
||||||
|
defal = F LstWrd = 6160384 FType=2 FMxFil=10000
|
||||||
|
|
||||||
|
Number 0 0 0 5 7 15
|
||||||
|
Base 4333906 4325376 5177344 4194304 4128768 4194328
|
||||||
|
End 4390912 4333104 6160384 4194328 4128790 4194430
|
||||||
|
End1 4390912 4333104 6160384 4194328 4128790 4194430
|
||||||
|
Wr Pntr 4333906 4325376 5177344 4194304 4128768 4194430
|
||||||
|
Rd Pntr 4333937 4325376 5177344 4194328 4128790 4194430
|
||||||
|
Length 57006 7728 983040 24 22 102
|
||||||
|
|
||||||
|
Number 16 25 30 110 201 203
|
||||||
|
Base 4128790 3997696 4915200 4063232 4194304 4128768
|
||||||
|
End 4128955 3997708 4915212 4063244 4194430 4130328
|
||||||
|
End1 4128955 4063232 4980736 4128768 4259840 4194304
|
||||||
|
Wr Pntr 4128790 3997696 4915212 4063232 4194304 4128768
|
||||||
|
Rd Pntr 4128955 3997708 4915212 4063232 4194304 4128768
|
||||||
|
Length 165 12 12 12 126 1560
|
||||||
|
|
||||||
|
Number 501 502 503 507 508 514
|
||||||
|
Base 458752 720896 983040 1048576 2621440 2818048
|
||||||
|
End 459752 725022 983044 1048598 2621470 2818153
|
||||||
|
End1 524288 786432 1048576 1114112 2686976 2883584
|
||||||
|
Wr Pntr 458752 720896 983040 1048576 2621440 2818048
|
||||||
|
Rd Pntr 458752 720896 983040 1048576 2621470 2818048
|
||||||
|
Length 1000 4126 4 22 30 105
|
||||||
|
|
||||||
|
Number 515 516 517 518 520 521
|
||||||
|
Base 2752512 2686976 3014656 2949120 2424832 1638400
|
||||||
|
End 2752932 2687291 3014670 2949435 2424842 1638435
|
||||||
|
End1 2818048 2752512 3080192 3014656 2490368 1703936
|
||||||
|
Wr Pntr 2752512 2686976 3014656 2949120 2424832 1638400
|
||||||
|
Rd Pntr 2752512 2686976 3014656 2949120 2424832 1638400
|
||||||
|
Length 420 315 14 315 10 35
|
||||||
|
|
||||||
|
Number 522 523 524 526 528 530
|
||||||
|
Base 3145728 3080192 3342336 3407872 3473408 3538944
|
||||||
|
End 3145756 3080220 3342532 3408068 3473513 3539049
|
||||||
|
End1 3211264 3145728 3407872 3473408 3538944 3604480
|
||||||
|
Wr Pntr 3145728 3080192 3342336 3407872 3473408 3538944
|
||||||
|
Rd Pntr 3145756 3080192 3342336 3407872 3473408 3538944
|
||||||
|
Length 28 28 196 196 105 105
|
||||||
|
|
||||||
|
Number 532 534 536 538 540 545
|
||||||
|
Base 3735552 3211264 3801088 3866624 3932160 4456448
|
||||||
|
End 3735657 3211369 3801193 3866729 3932356 4456476
|
||||||
|
End1 3801088 3276800 3866624 3932160 3997696 4521984
|
||||||
|
Wr Pntr 3735552 3211264 3801088 3866624 3932160 4456448
|
||||||
|
Rd Pntr 3735552 3211264 3801193 3866729 3932160 4456448
|
||||||
|
Length 105 105 105 105 196 28
|
||||||
|
|
||||||
|
Number 547 548 549 551 552 559
|
||||||
|
Base 4587520 4653056 4718592 1376256 1245184 1900544
|
||||||
|
End 4587548 4653420 4718761 1376294 1245205 1900546
|
||||||
|
End1 4653056 4718592 4784128 1441792 1310720 1966080
|
||||||
|
Wr Pntr 4587520 4653056 4718592 1376256 1245184 1900544
|
||||||
|
Rd Pntr 4587546 4653056 4718592 1376256 1245184 1900544
|
||||||
|
Length 28 364 169 38 21 2
|
||||||
|
|
||||||
|
Number 561 562 563 564 565 569
|
||||||
|
Base 1441792 1179648 3604480 3670016 2162688 4390912
|
||||||
|
End 1441793 1185754 3604494 3670030 2162976 4390914
|
||||||
|
End1 1507328 1245184 3670016 3735552 2228224 4456448
|
||||||
|
Wr Pntr 1441792 1179648 3604480 3670016 2162688 4390912
|
||||||
|
Rd Pntr 1441792 1179648 3604480 3670016 2162688 4390912
|
||||||
|
Length 1 6106 14 14 288 2
|
||||||
|
|
||||||
|
Number 571 577 579 580 581 582
|
||||||
|
Base 4333801 2097152 1310720 1769472 1835008 2031616
|
||||||
|
End 4333906 2097204 1310728 1769704 1835312 2031658
|
||||||
|
End1 4333906 2162688 1376256 1835008 1900544 2097152
|
||||||
|
Wr Pntr 4333801 2097152 1310720 1769472 1835008 2031616
|
||||||
|
Rd Pntr 4333801 2097152 1310720 1769472 1835008 2031616
|
||||||
|
Length 105 52 8 232 304 42
|
||||||
|
|
||||||
|
Number 583 584 598 600 603 605
|
||||||
|
Base 1966080 2228224 786432 5111808 2490368 2555904
|
||||||
|
End 1966082 2228230 786434 5112878 2490369 2555905
|
||||||
|
End1 2031616 2293760 851968 5177344 2555904 2621440
|
||||||
|
Wr Pntr 1966080 2228224 786432 5111808 2490368 2555904
|
||||||
|
Rd Pntr 1966080 2228224 786432 5111808 2490368 2555904
|
||||||
|
Length 2 6 2 1070 1 1
|
||||||
|
|
||||||
|
Number 606 607 619 634 670 674
|
||||||
|
Base 3276800 4521984 2293760 4333104 1703936 1114112
|
||||||
|
End 3276828 4522010 2293957 4333801 1704105 1114153
|
||||||
|
End1 3342336 4587520 2359296 4333801 1769472 1179648
|
||||||
|
Wr Pntr 3276800 4521984 2293760 4333104 1703936 1114112
|
||||||
|
Rd Pntr 3276800 4521984 2293760 4333801 1703936 1114112
|
||||||
|
Length 28 26 197 697 169 41
|
||||||
|
|
||||||
|
Number 685 694 695 698 752 760
|
||||||
|
Base 2883584 4784128 2359296 1572864 4849664 4259840
|
||||||
|
End 2883780 4784154 2359355 1572870 4849667 4260232
|
||||||
|
End1 2949120 4849664 2424832 1638400 4915200 4325376
|
||||||
|
Wr Pntr 2883584 4784128 2359296 1572864 4849664 4259840
|
||||||
|
Rd Pntr 2883584 4784128 2359296 1572864 4849667 4259840
|
||||||
|
Length 196 26 59 6 3 392
|
||||||
|
|
||||||
|
Number 761 989 991 992 993 994
|
||||||
|
Base 1507328 524288 655360 589824 393216 65536
|
||||||
|
End 1507329 544288 661922 589833 393416 65566
|
||||||
|
End1 1572864 589824 720896 655360 458752 131072
|
||||||
|
Wr Pntr 1507328 524288 655360 589824 393216 65536
|
||||||
|
Rd Pntr 1507328 524288 655360 589824 393216 65536
|
||||||
|
Length 1 20000 6562 9 200 30
|
||||||
|
|
||||||
|
Number 995 996 997 998 999 1001
|
||||||
|
Base 327680 196608 262144 131072 851968 4980736
|
||||||
|
End 327700 196808 262236 131272 954472 4980807
|
||||||
|
End1 393216 262144 327680 196608 983040 5046272
|
||||||
|
Wr Pntr 327680 196608 262144 131272 851968 4980736
|
||||||
|
Rd Pntr 327680 196608 262144 131272 851968 4980736
|
||||||
|
Length 20 200 92 200 102504 71
|
||||||
|
|
||||||
|
Number 2999
|
||||||
|
Base 5046272
|
||||||
|
End 5046284
|
||||||
|
End1 5111808
|
||||||
|
Wr Pntr 5046284
|
||||||
|
Rd Pntr 5046284
|
||||||
|
Length 12
|
||||||
|
|
||||||
|
|
||||||
|
dumping /fiocom/, unit = 2 NFiles = 7 SizExt = 4194304 WInBlk = 65536
|
||||||
|
defal = F LstWrd = 131072 FType=2 FMxFil=10000
|
||||||
|
|
||||||
|
Number 0 508 522 536 538 634
|
||||||
|
Base 66701 65536 65766 66491 66596 65794
|
||||||
|
End 131072 65566 65794 66596 66701 66491
|
||||||
|
End1 131072 65566 65794 66596 66701 66491
|
||||||
|
Wr Pntr 66701 65536 65766 66491 66596 65794
|
||||||
|
Rd Pntr 66701 65536 65766 66491 66596 65794
|
||||||
|
Length 64371 30 28 105 105 697
|
||||||
|
|
||||||
|
Number 998
|
||||||
|
Base 65566
|
||||||
|
End 65766
|
||||||
|
End1 65766
|
||||||
|
Wr Pntr 65566
|
||||||
|
Rd Pntr 65566
|
||||||
|
Length 200
|
||||||
|
|
||||||
|
|
||||||
|
dumping /fiocom/, unit = 3 NFiles = 1 SizExt = 524288 WInBlk = 65536
|
||||||
|
defal = T LstWrd = 131072 FType=2 FMxFil=10000
|
||||||
|
|
||||||
|
Number 0
|
||||||
|
Base 65536
|
||||||
|
End 131072
|
||||||
|
End1 131072
|
||||||
|
Wr Pntr 65536
|
||||||
|
Rd Pntr 65536
|
||||||
|
Length 65536
|
||||||
|
Error termination in NtrErr:
|
||||||
|
NtrErr Called from FileIO.
|
2
G09/Large_core/Atoms/vdz/Mg.g09_zmat
Normal file
2
G09/Large_core/Atoms/vdz/Mg.g09_zmat
Normal file
@ -0,0 +1,2 @@
|
|||||||
|
0,1
|
||||||
|
Mg
|
8
G09/Large_core/Atoms/vdz/Mg.inp
Normal file
8
G09/Large_core/Atoms/vdz/Mg.inp
Normal file
@ -0,0 +1,8 @@
|
|||||||
|
#p ROCCSD(T) cc-pVDZ pop=full gfprint
|
||||||
|
|
||||||
|
G2
|
||||||
|
|
||||||
|
0,1
|
||||||
|
Mg
|
||||||
|
|
||||||
|
|
898
G09/Large_core/Atoms/vdz/Mg.out
Normal file
898
G09/Large_core/Atoms/vdz/Mg.out
Normal file
@ -0,0 +1,898 @@
|
|||||||
|
Entering Gaussian System, Link 0=g09
|
||||||
|
Input=Mg.inp
|
||||||
|
Output=Mg.out
|
||||||
|
Initial command:
|
||||||
|
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41712/Gau-1688.inp" -scrdir="/mnt/beegfs/tmpdir/41712/"
|
||||||
|
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 1689.
|
||||||
|
|
||||||
|
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
|
||||||
|
27-Mar-2019
|
||||||
|
******************************************
|
||||||
|
-------------------------------------
|
||||||
|
#p ROCCSD(T) cc-pVDZ pop=full gfprint
|
||||||
|
-------------------------------------
|
||||||
|
1/38=1/1;
|
||||||
|
2/12=2,17=6,18=5,40=1/2;
|
||||||
|
3/5=16,11=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=1/1,4;
|
||||||
|
9/5=7,14=2/13;
|
||||||
|
6/7=3/1;
|
||||||
|
99/5=1,9=1/99;
|
||||||
|
Leave Link 1 at Wed Mar 27 11:19:04 2019, MaxMem= 0 cpu: 0.1
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
|
||||||
|
--
|
||||||
|
G2
|
||||||
|
--
|
||||||
|
Symbolic Z-matrix:
|
||||||
|
Charge = 0 Multiplicity = 1
|
||||||
|
Mg
|
||||||
|
|
||||||
|
NAtoms= 1 NQM= 1 NQMF= 0 NMMI= 0 NMMIF= 0
|
||||||
|
NMic= 0 NMicF= 0.
|
||||||
|
Isotopes and Nuclear Properties:
|
||||||
|
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
|
||||||
|
in nuclear magnetons)
|
||||||
|
|
||||||
|
Atom 1
|
||||||
|
IAtWgt= 24
|
||||||
|
AtmWgt= 23.9850450
|
||||||
|
NucSpn= 0
|
||||||
|
AtZEff= 0.0000000
|
||||||
|
NQMom= 0.0000000
|
||||||
|
NMagM= 0.0000000
|
||||||
|
AtZNuc= 12.0000000
|
||||||
|
Leave Link 101 at Wed Mar 27 11:19:05 2019, MaxMem= 33554432 cpu: 0.2
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
|
||||||
|
Input orientation:
|
||||||
|
---------------------------------------------------------------------
|
||||||
|
Center Atomic Atomic Coordinates (Angstroms)
|
||||||
|
Number Number Type X Y Z
|
||||||
|
---------------------------------------------------------------------
|
||||||
|
1 12 0 0.000000 0.000000 0.000000
|
||||||
|
---------------------------------------------------------------------
|
||||||
|
Stoichiometry Mg
|
||||||
|
Framework group OH[O(Mg)]
|
||||||
|
Deg. of freedom 0
|
||||||
|
Full point group OH NOp 48
|
||||||
|
Largest Abelian subgroup D2H NOp 8
|
||||||
|
Largest concise Abelian subgroup C1 NOp 1
|
||||||
|
Standard orientation:
|
||||||
|
---------------------------------------------------------------------
|
||||||
|
Center Atomic Atomic Coordinates (Angstroms)
|
||||||
|
Number Number Type X Y Z
|
||||||
|
---------------------------------------------------------------------
|
||||||
|
1 12 0 0.000000 0.000000 0.000000
|
||||||
|
---------------------------------------------------------------------
|
||||||
|
Leave Link 202 at Wed Mar 27 11:19:05 2019, MaxMem= 33554432 cpu: 0.0
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
|
||||||
|
Standard basis: CC-pVDZ (5D, 7F)
|
||||||
|
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
|
||||||
|
Ernie: 10 primitive shells out of 50 were deleted.
|
||||||
|
AO basis set (Overlap normalization):
|
||||||
|
Atom Mg1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.4739000000D+05 0.3467662484D-03
|
||||||
|
0.7108000000D+04 0.2686481941D-02
|
||||||
|
0.1618000000D+04 0.1386681444D-01
|
||||||
|
0.4584000000D+03 0.5529708347D-01
|
||||||
|
0.1493000000D+03 0.1700642679D+00
|
||||||
|
0.5359000000D+02 0.3656786428D+00
|
||||||
|
0.2070000000D+02 0.4085680851D+00
|
||||||
|
0.8384000000D+01 0.1353775884D+00
|
||||||
|
0.8787000000D+00 -0.4414031002D-02
|
||||||
|
Atom Mg1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.1618000000D+04 -0.7145943024D-04
|
||||||
|
0.4584000000D+03 -0.3182948146D-03
|
||||||
|
0.1493000000D+03 -0.4831866309D-02
|
||||||
|
0.5359000000D+02 -0.2242972788D-01
|
||||||
|
0.2070000000D+02 -0.9547925500D-01
|
||||||
|
0.8384000000D+01 -0.7960240423D-04
|
||||||
|
0.2542000000D+01 0.5557678059D+00
|
||||||
|
0.8787000000D+00 0.5317480682D+00
|
||||||
|
Atom Mg1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.1618000000D+04 0.4294659368D-05
|
||||||
|
0.4584000000D+03 -0.1746899398D-04
|
||||||
|
0.5359000000D+02 -0.7553248838D-03
|
||||||
|
0.2070000000D+02 -0.3542605781D-03
|
||||||
|
0.8384000000D+01 -0.2005988054D-02
|
||||||
|
0.2542000000D+01 -0.1539999523D-01
|
||||||
|
0.8787000000D+00 -0.2464807316D+00
|
||||||
|
0.1077000000D+00 0.1099124417D+01
|
||||||
|
Atom Mg1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.3999000000D-01 0.1000000000D+01
|
||||||
|
Atom Mg1 Shell 5 P 6 bf 5 - 7 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.1799000000D+03 0.5390009359D-02
|
||||||
|
0.4214000000D+02 0.3930100083D-01
|
||||||
|
0.1313000000D+02 0.1577015549D+00
|
||||||
|
0.4628000000D+01 0.3590862890D+00
|
||||||
|
0.1670000000D+01 0.4581225267D+00
|
||||||
|
0.5857000000D+00 0.2159579201D+00
|
||||||
|
Atom Mg1 Shell 6 P 6 bf 8 - 10 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.4214000000D+02 0.3016265325D-03
|
||||||
|
0.1313000000D+02 -0.1595528814D-02
|
||||||
|
0.4628000000D+01 0.1222971338D-02
|
||||||
|
0.1670000000D+01 -0.2696652489D-01
|
||||||
|
0.5857000000D+00 0.4379777154D-01
|
||||||
|
0.1311000000D+00 0.9818649817D+00
|
||||||
|
Atom Mg1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.4112000000D-01 0.1000000000D+01
|
||||||
|
Atom Mg1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.1870000000D+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, 71 primitive gaussians, 19 cartesian basis functions
|
||||||
|
6 alpha electrons 6 beta electrons
|
||||||
|
nuclear repulsion energy 0.0000000000 Hartrees.
|
||||||
|
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
|
||||||
|
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
|
||||||
|
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
|
||||||
|
NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
|
||||||
|
Integral buffers will be 131072 words long.
|
||||||
|
Raffenetti 2 integral format.
|
||||||
|
Two-electron integral symmetry is turned on.
|
||||||
|
Leave Link 301 at Wed Mar 27 11:19:05 2019, MaxMem= 33554432 cpu: 0.1
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
|
||||||
|
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
|
||||||
|
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
|
||||||
|
One-electron integrals computed using PRISM.
|
||||||
|
NBasis= 18 RedAO= T EigKep= 4.09D-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 Wed Mar 27 11:19:05 2019, MaxMem= 33554432 cpu: 0.2
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
|
||||||
|
DipDrv: MaxL=1.
|
||||||
|
Leave Link 303 at Wed Mar 27 11:19:05 2019, MaxMem= 33554432 cpu: 0.1
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
|
||||||
|
ExpMin= 4.00D-02 ExpMax= 4.74D+04 ExpMxC= 1.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
||||||
|
Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
|
||||||
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
|
||||||
|
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
||||||
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
||||||
|
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
|
||||||
|
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
|
||||||
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||||||
|
Petite list used in FoFCou.
|
||||||
|
Harris En= -199.329413360966
|
||||||
|
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)
|
||||||
|
The electronic state of the initial guess is 1-A1G.
|
||||||
|
Leave Link 401 at Wed Mar 27 11:19:06 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=876837.
|
||||||
|
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= -199.602530134605
|
||||||
|
DIIS: error= 2.38D-02 at cycle 1 NSaved= 1.
|
||||||
|
NSaved= 1 IEnMin= 1 EnMin= -199.602530134605 IErMin= 1 ErrMin= 2.38D-02
|
||||||
|
ErrMax= 2.38D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.11D-03 BMatP= 8.11D-03
|
||||||
|
IDIUse=3 WtCom= 7.62D-01 WtEn= 2.38D-01
|
||||||
|
Coeff-Com: 0.100D+01
|
||||||
|
Coeff-En: 0.100D+01
|
||||||
|
Coeff: 0.100D+01
|
||||||
|
Gap= 0.308 Goal= None Shift= 0.000
|
||||||
|
GapD= 0.308 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
|
||||||
|
Damping current iteration by 5.00D-01
|
||||||
|
RMSDP=4.20D-03 MaxDP=2.18D-02 OVMax= 9.41D-03
|
||||||
|
|
||||||
|
Cycle 2 Pass 1 IDiag 1:
|
||||||
|
E= -199.605308250525 Delta-E= -0.002778115920 Rises=F Damp=T
|
||||||
|
DIIS: error= 1.19D-02 at cycle 2 NSaved= 2.
|
||||||
|
NSaved= 2 IEnMin= 2 EnMin= -199.605308250525 IErMin= 2 ErrMin= 1.19D-02
|
||||||
|
ErrMax= 1.19D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-03 BMatP= 8.11D-03
|
||||||
|
IDIUse=3 WtCom= 8.81D-01 WtEn= 1.19D-01
|
||||||
|
Coeff-Com: -0.108D+01 0.208D+01
|
||||||
|
Coeff-En: 0.000D+00 0.100D+01
|
||||||
|
Coeff: -0.950D+00 0.195D+01
|
||||||
|
Gap= 0.298 Goal= None Shift= 0.000
|
||||||
|
RMSDP=2.63D-03 MaxDP=2.38D-02 DE=-2.78D-03 OVMax= 5.82D-04
|
||||||
|
|
||||||
|
Cycle 3 Pass 1 IDiag 1:
|
||||||
|
E= -199.608291141106 Delta-E= -0.002982890581 Rises=F Damp=F
|
||||||
|
DIIS: error= 4.32D-04 at cycle 3 NSaved= 3.
|
||||||
|
NSaved= 3 IEnMin= 3 EnMin= -199.608291141106 IErMin= 3 ErrMin= 4.32D-04
|
||||||
|
ErrMax= 4.32D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-06 BMatP= 2.19D-03
|
||||||
|
IDIUse=3 WtCom= 9.96D-01 WtEn= 4.32D-03
|
||||||
|
Coeff-Com: 0.375D+00-0.739D+00 0.136D+01
|
||||||
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
||||||
|
Coeff: 0.373D+00-0.735D+00 0.136D+01
|
||||||
|
Gap= 0.298 Goal= None Shift= 0.000
|
||||||
|
RMSDP=4.45D-04 MaxDP=5.62D-03 DE=-2.98D-03 OVMax= 1.25D-04
|
||||||
|
|
||||||
|
Cycle 4 Pass 1 IDiag 1:
|
||||||
|
E= -199.608296932231 Delta-E= -0.000005791124 Rises=F Damp=F
|
||||||
|
DIIS: error= 2.81D-05 at cycle 4 NSaved= 4.
|
||||||
|
NSaved= 4 IEnMin= 4 EnMin= -199.608296932231 IErMin= 4 ErrMin= 2.81D-05
|
||||||
|
ErrMax= 2.81D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.56D-09 BMatP= 1.25D-06
|
||||||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||||
|
Coeff-Com: -0.250D-01 0.496D-01-0.151D+00 0.113D+01
|
||||||
|
Coeff: -0.250D-01 0.496D-01-0.151D+00 0.113D+01
|
||||||
|
Gap= 0.298 Goal= None Shift= 0.000
|
||||||
|
RMSDP=3.30D-05 MaxDP=4.14D-04 DE=-5.79D-06 OVMax= 6.53D-08
|
||||||
|
|
||||||
|
Cycle 5 Pass 1 IDiag 1:
|
||||||
|
E= -199.608296959347 Delta-E= -0.000000027116 Rises=F Damp=F
|
||||||
|
DIIS: error= 6.43D-07 at cycle 5 NSaved= 5.
|
||||||
|
NSaved= 5 IEnMin= 5 EnMin= -199.608296959347 IErMin= 5 ErrMin= 6.43D-07
|
||||||
|
ErrMax= 6.43D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-12 BMatP= 4.56D-09
|
||||||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||||
|
Coeff-Com: 0.136D-02-0.273D-02 0.866D-02-0.819D-01 0.107D+01
|
||||||
|
Coeff: 0.136D-02-0.273D-02 0.866D-02-0.819D-01 0.107D+01
|
||||||
|
Gap= 0.298 Goal= None Shift= 0.000
|
||||||
|
RMSDP=5.84D-07 MaxDP=7.43D-06 DE=-2.71D-08 OVMax= 1.70D-07
|
||||||
|
|
||||||
|
Cycle 6 Pass 1 IDiag 1:
|
||||||
|
E= -199.608296959356 Delta-E= -0.000000000009 Rises=F Damp=F
|
||||||
|
DIIS: error= 5.96D-09 at cycle 6 NSaved= 6.
|
||||||
|
NSaved= 6 IEnMin= 6 EnMin= -199.608296959356 IErMin= 6 ErrMin= 5.96D-09
|
||||||
|
ErrMax= 5.96D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.23D-16 BMatP= 2.84D-12
|
||||||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||||
|
Coeff-Com: -0.207D-03 0.413D-03-0.127D-02 0.120D-01-0.164D+00 0.115D+01
|
||||||
|
Coeff: -0.207D-03 0.413D-03-0.127D-02 0.120D-01-0.164D+00 0.115D+01
|
||||||
|
Gap= 0.298 Goal= None Shift= 0.000
|
||||||
|
RMSDP=4.30D-09 MaxDP=5.09D-08 DE=-9.44D-12 OVMax= 5.11D-09
|
||||||
|
|
||||||
|
SCF Done: E(ROHF) = -199.608296959 A.U. after 6 cycles
|
||||||
|
NFock= 6 Conv=0.43D-08 -V/T= 2.0001
|
||||||
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
||||||
|
<L.S>= 0.000000000000E+00
|
||||||
|
KE= 1.995971876924D+02 PE=-4.790206976573D+02 EE= 7.981521300559D+01
|
||||||
|
Annihilation of the first spin contaminant:
|
||||||
|
S**2 before annihilation 0.0000, after 0.0000
|
||||||
|
Leave Link 502 at Wed Mar 27 11:19:06 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.
|
||||||
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
||||||
|
ExpMin= 4.00D-02 ExpMax= 4.74D+04 ExpMxC= 1.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
||||||
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
|
||||||
|
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
||||||
|
Largest valence mixing into a core orbital is 1.46D-04
|
||||||
|
Largest core mixing into a valence orbital is 9.59D-05
|
||||||
|
Largest valence mixing into a core orbital is 1.46D-04
|
||||||
|
Largest core mixing into a valence orbital is 9.59D-05
|
||||||
|
Range of M.O.s used for correlation: 6 18
|
||||||
|
NBasis= 18 NAE= 6 NBE= 6 NFC= 5 NFV= 0
|
||||||
|
NROrb= 13 NOA= 1 NOB= 1 NVA= 12 NVB= 12
|
||||||
|
Singles contribution to E2= -0.1229817016D-16
|
||||||
|
Leave Link 801 at Wed Mar 27 11:19:06 2019, MaxMem= 33554432 cpu: 0.3
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
||||||
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
||||||
|
Semi-Direct transformation.
|
||||||
|
ModeAB= 2 MOrb= 1 LenV= 33375013
|
||||||
|
LASXX= 126 LTotXX= 126 LenRXX= 126
|
||||||
|
LTotAB= 187 MaxLAS= 2470 LenRXY= 2470
|
||||||
|
NonZer= 2782 LenScr= 720896 LnRSAI= 0
|
||||||
|
LnScr1= 0 LExtra= 0 Total= 723492
|
||||||
|
MaxDsk= -1 SrtSym= F ITran= 4
|
||||||
|
DoSDTr: NPSUse= 1
|
||||||
|
JobTyp=1 Pass 1: I= 1 to 1.
|
||||||
|
(rs|ai) integrals will be sorted in core.
|
||||||
|
Complete sort for first half transformation.
|
||||||
|
First half transformation complete.
|
||||||
|
Complete sort for second half transformation.
|
||||||
|
Second half transformation complete.
|
||||||
|
ModeAB= 2 MOrb= 1 LenV= 33375013
|
||||||
|
LASXX= 126 LTotXX= 126 LenRXX= 126
|
||||||
|
LTotAB= 156 MaxLAS= 2470 LenRXY= 2470
|
||||||
|
NonZer= 2782 LenScr= 720896 LnRSAI= 0
|
||||||
|
LnScr1= 0 LExtra= 0 Total= 723492
|
||||||
|
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 = 0.0000000000D+00 E2= 0.0000000000D+00
|
||||||
|
alpha-beta T2 = 0.2633949434D-01 E2= -0.2136968006D-01
|
||||||
|
beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00
|
||||||
|
ANorm= 0.1013084150D+01
|
||||||
|
E2 = -0.2136968006D-01 EUMP2 = -0.19962966663942D+03
|
||||||
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
||||||
|
E(PUHF)= -0.19960829696D+03 E(PMP2)= -0.19962966664D+03
|
||||||
|
Leave Link 804 at Wed Mar 27 11:19:07 2019, MaxMem= 33554432 cpu: 0.3
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
||||||
|
CIDS: MDV= 33554432.
|
||||||
|
Frozen-core window: NFC= 5 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=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= 2
|
||||||
|
NAB= 1 NAA= 0 NBB= 0.
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
||||||
|
NAB= 1 NAA= 0 NBB= 0.
|
||||||
|
MP4(R+Q)= 0.76709011D-02
|
||||||
|
Maximum subspace dimension= 5
|
||||||
|
Norm of the A-vectors is 4.7830658D-03 conv= 1.00D-05.
|
||||||
|
RLE energy= -0.0208212586
|
||||||
|
E3= -0.71080345D-02 EROMP3= -0.19963677467D+03
|
||||||
|
E4(SDQ)= -0.26173257D-02 ROMP4(SDQ)= -0.19963939200D+03
|
||||||
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
||||||
|
DE(Corr)= -0.20806813E-01 E(Corr)= -199.62910377
|
||||||
|
NORM(A)= 0.10123715D+01
|
||||||
|
Iteration Nr. 2
|
||||||
|
**********************
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
||||||
|
NAB= 1 NAA= 0 NBB= 0.
|
||||||
|
Norm of the A-vectors is 6.9510028D-02 conv= 1.00D-05.
|
||||||
|
RLE energy= -0.0211547541
|
||||||
|
DE(Corr)= -0.27735416E-01 E(CORR)= -199.63603238 Delta=-6.93D-03
|
||||||
|
NORM(A)= 0.10128217D+01
|
||||||
|
Iteration Nr. 3
|
||||||
|
**********************
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
||||||
|
NAB= 1 NAA= 0 NBB= 0.
|
||||||
|
Norm of the A-vectors is 6.7753202D-02 conv= 1.00D-05.
|
||||||
|
RLE energy= -0.0538659468
|
||||||
|
DE(Corr)= -0.27866467E-01 E(CORR)= -199.63616343 Delta=-1.31D-04
|
||||||
|
NORM(A)= 0.11159454D+01
|
||||||
|
Iteration Nr. 4
|
||||||
|
**********************
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
||||||
|
NAB= 1 NAA= 0 NBB= 0.
|
||||||
|
Norm of the A-vectors is 1.3537460D-01 conv= 1.00D-05.
|
||||||
|
RLE energy= -0.0339783975
|
||||||
|
DE(Corr)= -0.40861235E-01 E(CORR)= -199.64915819 Delta=-1.30D-02
|
||||||
|
NORM(A)= 0.10399934D+01
|
||||||
|
Iteration Nr. 5
|
||||||
|
**********************
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
||||||
|
NAB= 1 NAA= 0 NBB= 0.
|
||||||
|
Norm of the A-vectors is 5.8959633D-03 conv= 1.00D-05.
|
||||||
|
RLE energy= -0.0295790018
|
||||||
|
DE(Corr)= -0.33280812E-01 E(CORR)= -199.64157777 Delta= 7.58D-03
|
||||||
|
NORM(A)= 0.10288416D+01
|
||||||
|
Iteration Nr. 6
|
||||||
|
**********************
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
||||||
|
NAB= 1 NAA= 0 NBB= 0.
|
||||||
|
Norm of the A-vectors is 1.9603097D-02 conv= 1.00D-05.
|
||||||
|
RLE energy= -0.0330294820
|
||||||
|
DE(Corr)= -0.31505807E-01 E(CORR)= -199.63980277 Delta= 1.78D-03
|
||||||
|
NORM(A)= 0.10376483D+01
|
||||||
|
Iteration Nr. 7
|
||||||
|
**********************
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
||||||
|
NAB= 1 NAA= 0 NBB= 0.
|
||||||
|
Norm of the A-vectors is 9.5076679D-04 conv= 1.00D-05.
|
||||||
|
RLE energy= -0.0328986713
|
||||||
|
DE(Corr)= -0.32939594E-01 E(CORR)= -199.64123655 Delta=-1.43D-03
|
||||||
|
NORM(A)= 0.10372877D+01
|
||||||
|
Iteration Nr. 8
|
||||||
|
**********************
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
||||||
|
NAB= 1 NAA= 0 NBB= 0.
|
||||||
|
Norm of the A-vectors is 1.4818866D-04 conv= 1.00D-05.
|
||||||
|
RLE energy= -0.0328796656
|
||||||
|
DE(Corr)= -0.32886247E-01 E(CORR)= -199.64118321 Delta= 5.33D-05
|
||||||
|
NORM(A)= 0.10372322D+01
|
||||||
|
Iteration Nr. 9
|
||||||
|
**********************
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
||||||
|
NAB= 1 NAA= 0 NBB= 0.
|
||||||
|
Norm of the A-vectors is 2.1133735D-05 conv= 1.00D-05.
|
||||||
|
RLE energy= -0.0328763969
|
||||||
|
DE(Corr)= -0.32877841E-01 E(CORR)= -199.64117480 Delta= 8.41D-06
|
||||||
|
NORM(A)= 0.10372228D+01
|
||||||
|
Iteration Nr. 10
|
||||||
|
**********************
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
||||||
|
NAB= 1 NAA= 0 NBB= 0.
|
||||||
|
Norm of the A-vectors is 4.3670462D-07 conv= 1.00D-05.
|
||||||
|
RLE energy= -0.0328764805
|
||||||
|
DE(Corr)= -0.32876435E-01 E(CORR)= -199.64117339 Delta= 1.41D-06
|
||||||
|
NORM(A)= 0.10372230D+01
|
||||||
|
Iteration Nr. 11
|
||||||
|
**********************
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
||||||
|
NAB= 1 NAA= 0 NBB= 0.
|
||||||
|
Norm of the A-vectors is 1.4173811D-07 conv= 1.00D-05.
|
||||||
|
RLE energy= -0.0328764588
|
||||||
|
DE(Corr)= -0.32876468E-01 E(CORR)= -199.64117343 Delta=-3.30D-08
|
||||||
|
NORM(A)= 0.10372230D+01
|
||||||
|
CI/CC converged in 11 iterations to DelEn=-3.30D-08 Conv= 1.00D-07 ErrA1= 1.42D-07 Conv= 1.00D-05
|
||||||
|
Dominant configurations:
|
||||||
|
***********************
|
||||||
|
Spin Case I J A B Value
|
||||||
|
ABAB 6 6 9 9 -0.115367D+00
|
||||||
|
ABAB 6 6 8 8 -0.115367D+00
|
||||||
|
ABAB 6 6 7 7 -0.115367D+00
|
||||||
|
Largest amplitude= 1.15D-01
|
||||||
|
Time for triples= 0.00 seconds.
|
||||||
|
T4(CCSD)= 0.00000000D+00
|
||||||
|
T5(CCSD)= 0.00000000D+00
|
||||||
|
CCSD(T)= -0.19964117343D+03
|
||||||
|
Discarding MO integrals.
|
||||||
|
Leave Link 913 at Wed Mar 27 11:19:11 2019, MaxMem= 33554432 cpu: 2.1
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
||||||
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
||||||
|
|
||||||
|
**********************************************************************
|
||||||
|
|
||||||
|
Population analysis using the SCF density.
|
||||||
|
|
||||||
|
**********************************************************************
|
||||||
|
|
||||||
|
Orbital symmetries:
|
||||||
|
Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G)
|
||||||
|
Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG)
|
||||||
|
(T2G) (T2G) (T2G) (EG)
|
||||||
|
The electronic state is 1-A1G.
|
||||||
|
Alpha occ. eigenvalues -- -49.03170 -3.76720 -2.28154 -2.28154 -2.28154
|
||||||
|
Alpha occ. eigenvalues -- -0.25300
|
||||||
|
Alpha virt. eigenvalues -- 0.04483 0.04483 0.04483 0.18601 0.28311
|
||||||
|
Alpha virt. eigenvalues -- 0.28311 0.28311 0.46019 0.46019 0.46019
|
||||||
|
Alpha virt. eigenvalues -- 0.46019 0.46019
|
||||||
|
Molecular Orbital Coefficients:
|
||||||
|
1 2 3 4 5
|
||||||
|
(A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O
|
||||||
|
Eigenvalues -- -49.03170 -3.76720 -2.28154 -2.28154 -2.28154
|
||||||
|
1 1 Mg 1S 0.99787 -0.25115 0.00000 0.00000 0.00000
|
||||||
|
2 2S 0.00883 1.02698 0.00000 0.00000 0.00000
|
||||||
|
3 3S 0.00003 0.01985 0.00000 0.00000 0.00000
|
||||||
|
4 4S -0.00001 -0.00828 0.00000 0.00000 0.00000
|
||||||
|
5 5PX 0.00000 0.00000 0.99844 0.00000 0.00000
|
||||||
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.99844
|
||||||
|
7 5PZ 0.00000 0.00000 0.00000 0.99844 0.00000
|
||||||
|
8 6PX 0.00000 0.00000 0.00679 0.00000 0.00000
|
||||||
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00679
|
||||||
|
10 6PZ 0.00000 0.00000 0.00000 0.00679 0.00000
|
||||||
|
11 7PX 0.00000 0.00000 -0.00013 0.00000 0.00000
|
||||||
|
12 7PY 0.00000 0.00000 0.00000 0.00000 -0.00013
|
||||||
|
13 7PZ 0.00000 0.00000 0.00000 -0.00013 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)--O (T1U)--V (T1U)--V (T1U)--V (A1G)--V
|
||||||
|
Eigenvalues -- -0.25300 0.04483 0.04483 0.04483 0.18601
|
||||||
|
1 1 Mg 1S 0.04835 0.00000 0.00000 0.00000 -0.05591
|
||||||
|
2 2S -0.22584 0.00000 0.00000 0.00000 -0.02604
|
||||||
|
3 3S 0.55166 0.00000 0.00000 0.00000 -1.84896
|
||||||
|
4 4S 0.50900 0.00000 0.00000 0.00000 1.86803
|
||||||
|
5 5PX 0.00000 0.00000 -0.09783 0.00000 0.00000
|
||||||
|
6 5PY 0.00000 0.00000 0.00000 -0.09783 0.00000
|
||||||
|
7 5PZ 0.00000 -0.09783 0.00000 0.00000 0.00000
|
||||||
|
8 6PX 0.00000 0.00000 0.14153 0.00000 0.00000
|
||||||
|
9 6PY 0.00000 0.00000 0.00000 0.14153 0.00000
|
||||||
|
10 6PZ 0.00000 0.14153 0.00000 0.00000 0.00000
|
||||||
|
11 7PX 0.00000 0.00000 0.90457 0.00000 0.00000
|
||||||
|
12 7PY 0.00000 0.00000 0.00000 0.90457 0.00000
|
||||||
|
13 7PZ 0.00000 0.90457 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
|
||||||
|
(T1U)--V (T1U)--V (T1U)--V (EG)--V (T2G)--V
|
||||||
|
Eigenvalues -- 0.28311 0.28311 0.28311 0.46019 0.46019
|
||||||
|
1 1 Mg 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
5 5PX 0.00000 0.00000 -0.25103 0.00000 0.00000
|
||||||
|
6 5PY 0.00000 -0.25103 0.00000 0.00000 0.00000
|
||||||
|
7 5PZ -0.25103 0.00000 0.00000 0.00000 0.00000
|
||||||
|
8 6PX 0.00000 0.00000 1.37482 0.00000 0.00000
|
||||||
|
9 6PY 0.00000 1.37482 0.00000 0.00000 0.00000
|
||||||
|
10 6PZ 1.37482 0.00000 0.00000 0.00000 0.00000
|
||||||
|
11 7PX 0.00000 0.00000 -1.00033 0.00000 0.00000
|
||||||
|
12 7PY 0.00000 -1.00033 0.00000 0.00000 0.00000
|
||||||
|
13 7PZ -1.00033 0.00000 0.00000 0.00000 0.00000
|
||||||
|
14 8D 0 0.00000 0.00000 0.00000 0.93631 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 -0.35117 0.00000
|
||||||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 1.00000
|
||||||
|
16 17 18
|
||||||
|
(T2G)--V (T2G)--V (EG)--V
|
||||||
|
Eigenvalues -- 0.46019 0.46019 0.46019
|
||||||
|
1 1 Mg 1S 0.00000 0.00000 0.00000
|
||||||
|
2 2S 0.00000 0.00000 0.00000
|
||||||
|
3 3S 0.00000 0.00000 0.00000
|
||||||
|
4 4S 0.00000 0.00000 0.00000
|
||||||
|
5 5PX 0.00000 0.00000 0.00000
|
||||||
|
6 5PY 0.00000 0.00000 0.00000
|
||||||
|
7 5PZ 0.00000 0.00000 0.00000
|
||||||
|
8 6PX 0.00000 0.00000 0.00000
|
||||||
|
9 6PY 0.00000 0.00000 0.00000
|
||||||
|
10 6PZ 0.00000 0.00000 0.00000
|
||||||
|
11 7PX 0.00000 0.00000 0.00000
|
||||||
|
12 7PY 0.00000 0.00000 0.00000
|
||||||
|
13 7PZ 0.00000 0.00000 0.00000
|
||||||
|
14 8D 0 0.00000 0.00000 0.35117
|
||||||
|
15 8D+1 1.00000 0.00000 0.00000
|
||||||
|
16 8D-1 0.00000 1.00000 0.00000
|
||||||
|
17 8D+2 0.00000 0.00000 0.93631
|
||||||
|
18 8D-2 0.00000 0.00000 0.00000
|
||||||
|
Alpha Density Matrix:
|
||||||
|
1 2 3 4 5
|
||||||
|
1 1 Mg 1S 1.06117
|
||||||
|
2 2S -0.26004 1.10576
|
||||||
|
3 3S 0.02171 -0.10420 0.30472
|
||||||
|
4 4S 0.02668 -0.12346 0.28063 0.25915
|
||||||
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.99688
|
||||||
|
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 0.00678
|
||||||
|
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 -0.00013
|
||||||
|
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 0.99688
|
||||||
|
7 5PZ 0.00000 0.99688
|
||||||
|
8 6PX 0.00000 0.00000 0.00005
|
||||||
|
9 6PY 0.00678 0.00000 0.00000 0.00005
|
||||||
|
10 6PZ 0.00000 0.00678 0.00000 0.00000 0.00005
|
||||||
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
12 7PY -0.00013 0.00000 0.00000 0.00000 0.00000
|
||||||
|
13 7PZ 0.00000 -0.00013 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 Mg 1S 1.06117
|
||||||
|
2 2S -0.26004 1.10576
|
||||||
|
3 3S 0.02171 -0.10420 0.30472
|
||||||
|
4 4S 0.02668 -0.12346 0.28063 0.25915
|
||||||
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.99688
|
||||||
|
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 0.00678
|
||||||
|
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 -0.00013
|
||||||
|
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 0.99688
|
||||||
|
7 5PZ 0.00000 0.99688
|
||||||
|
8 6PX 0.00000 0.00000 0.00005
|
||||||
|
9 6PY 0.00678 0.00000 0.00000 0.00005
|
||||||
|
10 6PZ 0.00000 0.00678 0.00000 0.00000 0.00005
|
||||||
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
12 7PY -0.00013 0.00000 0.00000 0.00000 0.00000
|
||||||
|
13 7PZ 0.00000 -0.00013 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 Mg 1S 2.12234
|
||||||
|
2 2S -0.12305 2.21152
|
||||||
|
3 3S -0.00048 -0.03772 0.60944
|
||||||
|
4 4S 0.00118 -0.05038 0.47964 0.51830
|
||||||
|
5 5PX 0.00000 0.00000 0.00000 0.00000 1.99375
|
||||||
|
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 0.00310
|
||||||
|
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 -0.00002
|
||||||
|
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 1.99375
|
||||||
|
7 5PZ 0.00000 1.99375
|
||||||
|
8 6PX 0.00000 0.00000 0.00009
|
||||||
|
9 6PY 0.00310 0.00000 0.00000 0.00009
|
||||||
|
10 6PZ 0.00000 0.00310 0.00000 0.00000 0.00009
|
||||||
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
12 7PY -0.00002 0.00000 0.00000 0.00000 0.00000
|
||||||
|
13 7PZ 0.00000 -0.00002 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 Mg 1S 1.99999 1.00000 1.00000 0.00000
|
||||||
|
2 2S 2.00038 1.00019 1.00019 0.00000
|
||||||
|
3 3S 1.05088 0.52544 0.52544 0.00000
|
||||||
|
4 4S 0.94875 0.47438 0.47438 0.00000
|
||||||
|
5 5PX 1.99683 0.99842 0.99842 0.00000
|
||||||
|
6 5PY 1.99683 0.99842 0.99842 0.00000
|
||||||
|
7 5PZ 1.99683 0.99842 0.99842 0.00000
|
||||||
|
8 6PX 0.00319 0.00159 0.00159 0.00000
|
||||||
|
9 6PY 0.00319 0.00159 0.00159 0.00000
|
||||||
|
10 6PZ 0.00319 0.00159 0.00159 0.00000
|
||||||
|
11 7PX -0.00002 -0.00001 -0.00001 0.00000
|
||||||
|
12 7PY -0.00002 -0.00001 -0.00001 0.00000
|
||||||
|
13 7PZ -0.00002 -0.00001 -0.00001 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 Mg 12.000000
|
||||||
|
Atomic-Atomic Spin Densities.
|
||||||
|
1
|
||||||
|
1 Mg 0.000000
|
||||||
|
Mulliken charges and spin densities:
|
||||||
|
1 2
|
||||||
|
1 Mg 0.000000 0.000000
|
||||||
|
Sum of Mulliken charges = 0.00000 0.00000
|
||||||
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
||||||
|
1 2
|
||||||
|
1 Mg 0.000000 0.000000
|
||||||
|
Electronic spatial extent (au): <R**2>= 29.5397
|
||||||
|
Charge= 0.0000 electrons
|
||||||
|
Dipole moment (field-independent basis, Debye):
|
||||||
|
X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000
|
||||||
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
||||||
|
XX= -13.2440 YY= -13.2440 ZZ= -13.2440
|
||||||
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||||||
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
||||||
|
XX= 0.0000 YY= 0.0000 ZZ= 0.0000
|
||||||
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||||||
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
||||||
|
XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000
|
||||||
|
XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
|
||||||
|
YYZ= 0.0000 XYZ= 0.0000
|
||||||
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
||||||
|
XXXX= -41.0984 YYYY= -41.0984 ZZZZ= -41.0984 XXXY= 0.0000
|
||||||
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
||||||
|
ZZZY= 0.0000 XXYY= -13.6995 XXZZ= -13.6995 YYZZ= -13.6995
|
||||||
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
||||||
|
N-N= 0.000000000000D+00 E-N=-4.790206976546D+02 KE= 1.995971876924D+02
|
||||||
|
Symmetry AG KE= 1.531056240364D+02
|
||||||
|
Symmetry B1G KE= 9.688571805374D-63
|
||||||
|
Symmetry B2G KE= 9.118060934584D-63
|
||||||
|
Symmetry B3G KE= 1.130909373118D-62
|
||||||
|
Symmetry AU KE= 0.000000000000D+00
|
||||||
|
Symmetry B1U KE= 1.549718788533D+01
|
||||||
|
Symmetry B2U KE= 1.549718788533D+01
|
||||||
|
Symmetry B3U KE= 1.549718788533D+01
|
||||||
|
Orbital energies and kinetic energies (alpha):
|
||||||
|
1 2
|
||||||
|
1 (A1G)--O -49.031699 67.271211
|
||||||
|
2 (A1G)--O -3.767204 8.744374
|
||||||
|
3 (T1U)--O -2.281545 7.748594
|
||||||
|
4 (T1U)--O -2.281545 7.748594
|
||||||
|
5 (T1U)--O -2.281545 7.748594
|
||||||
|
6 (A1G)--O -0.253004 0.537227
|
||||||
|
7 (T1U)--V 0.044827 0.187717
|
||||||
|
8 (T1U)--V 0.044827 0.187717
|
||||||
|
9 (T1U)--V 0.044827 0.187717
|
||||||
|
10 (A1G)--V 0.186015 0.544896
|
||||||
|
11 (T1U)--V 0.283110 0.900165
|
||||||
|
12 (T1U)--V 0.283110 0.900165
|
||||||
|
13 (T1U)--V 0.283110 0.900165
|
||||||
|
14 (EG)--V 0.460186 0.654500
|
||||||
|
15 (T2G)--V 0.460186 0.654500
|
||||||
|
16 (T2G)--V 0.460186 0.654500
|
||||||
|
17 (T2G)--V 0.460186 0.654500
|
||||||
|
18 (EG)--V 0.460186 0.654500
|
||||||
|
Total kinetic energy from orbitals= 1.995971876924D+02
|
||||||
|
Isotropic Fermi Contact Couplings
|
||||||
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
||||||
|
1 Mg(25) 0.00000 0.00000 0.00000 0.00000
|
||||||
|
--------------------------------------------------------
|
||||||
|
Center ---- Spin Dipole Couplings ----
|
||||||
|
3XX-RR 3YY-RR 3ZZ-RR
|
||||||
|
--------------------------------------------------------
|
||||||
|
1 Atom 0.000000 0.000000 0.000000
|
||||||
|
--------------------------------------------------------
|
||||||
|
XY XZ YZ
|
||||||
|
--------------------------------------------------------
|
||||||
|
1 Atom 0.000000 0.000000 0.000000
|
||||||
|
--------------------------------------------------------
|
||||||
|
|
||||||
|
|
||||||
|
---------------------------------------------------------------------------------
|
||||||
|
Anisotropic Spin Dipole Couplings in Principal Axis System
|
||||||
|
---------------------------------------------------------------------------------
|
||||||
|
|
||||||
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
||||||
|
|
||||||
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
||||||
|
1 Mg(25) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
||||||
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
||||||
|
|
||||||
|
|
||||||
|
---------------------------------------------------------------------------------
|
||||||
|
|
||||||
|
No NMR shielding tensors so no spin-rotation constants.
|
||||||
|
Leave Link 601 at Wed Mar 27 11:19:11 2019, MaxMem= 33554432 cpu: 0.2
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
||||||
|
1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\Mg1\LOOS\27-Mar-2019\0\\
|
||||||
|
#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\Mg\\Version=ES64L-G09Re
|
||||||
|
vD.01\State=1-A1G\HF=-199.608297\MP2=-199.6296666\MP3=-199.6367747\PUH
|
||||||
|
F=-199.608297\PMP2-0=-199.6296666\MP4SDQ=-199.639392\CCSD=-199.6411734
|
||||||
|
\CCSD(T)=-199.6411734\RMSD=4.298e-09\PG=OH [O(Mg1)]\\@
|
||||||
|
|
||||||
|
|
||||||
|
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 0 minutes 4.3 seconds.
|
||||||
|
File lengths (MBytes): RWF= 48 Int= 0 D2E= 0 Chk= 1 Scr= 1
|
||||||
|
Normal termination of Gaussian 09 at Wed Mar 27 11:19:11 2019.
|
2
G09/Large_core/Atoms/vdz/N.g09_zmat
Normal file
2
G09/Large_core/Atoms/vdz/N.g09_zmat
Normal file
@ -0,0 +1,2 @@
|
|||||||
|
0,4
|
||||||
|
N
|
8
G09/Large_core/Atoms/vdz/N.inp
Normal file
8
G09/Large_core/Atoms/vdz/N.inp
Normal file
@ -0,0 +1,8 @@
|
|||||||
|
#p ROCCSD(T) cc-pVDZ pop=full gfprint
|
||||||
|
|
||||||
|
G2
|
||||||
|
|
||||||
|
0,4
|
||||||
|
N
|
||||||
|
|
||||||
|
|
781
G09/Large_core/Atoms/vdz/N.out
Normal file
781
G09/Large_core/Atoms/vdz/N.out
Normal file
@ -0,0 +1,781 @@
|
|||||||
|
Entering Gaussian System, Link 0=g09
|
||||||
|
Input=N.inp
|
||||||
|
Output=N.out
|
||||||
|
Initial command:
|
||||||
|
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41712/Gau-1690.inp" -scrdir="/mnt/beegfs/tmpdir/41712/"
|
||||||
|
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 1691.
|
||||||
|
|
||||||
|
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
|
||||||
|
27-Mar-2019
|
||||||
|
******************************************
|
||||||
|
-------------------------------------
|
||||||
|
#p ROCCSD(T) cc-pVDZ pop=full gfprint
|
||||||
|
-------------------------------------
|
||||||
|
1/38=1/1;
|
||||||
|
2/12=2,17=6,18=5,40=1/2;
|
||||||
|
3/5=16,11=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=1/1,4;
|
||||||
|
9/5=7,14=2/13;
|
||||||
|
6/7=3/1;
|
||||||
|
99/5=1,9=1/99;
|
||||||
|
Leave Link 1 at Wed Mar 27 11:19:11 2019, MaxMem= 0 cpu: 0.1
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
|
||||||
|
--
|
||||||
|
G2
|
||||||
|
--
|
||||||
|
Symbolic Z-matrix:
|
||||||
|
Charge = 0 Multiplicity = 4
|
||||||
|
N
|
||||||
|
|
||||||
|
NAtoms= 1 NQM= 1 NQMF= 0 NMMI= 0 NMMIF= 0
|
||||||
|
NMic= 0 NMicF= 0.
|
||||||
|
Isotopes and Nuclear Properties:
|
||||||
|
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
|
||||||
|
in nuclear magnetons)
|
||||||
|
|
||||||
|
Atom 1
|
||||||
|
IAtWgt= 14
|
||||||
|
AtmWgt= 14.0030740
|
||||||
|
NucSpn= 2
|
||||||
|
AtZEff= 0.0000000
|
||||||
|
NQMom= 2.0440000
|
||||||
|
NMagM= 0.4037610
|
||||||
|
AtZNuc= 7.0000000
|
||||||
|
Leave Link 101 at Wed Mar 27 11:19:12 2019, MaxMem= 33554432 cpu: 0.2
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
|
||||||
|
Input orientation:
|
||||||
|
---------------------------------------------------------------------
|
||||||
|
Center Atomic Atomic Coordinates (Angstroms)
|
||||||
|
Number Number Type X Y Z
|
||||||
|
---------------------------------------------------------------------
|
||||||
|
1 7 0 0.000000 0.000000 0.000000
|
||||||
|
---------------------------------------------------------------------
|
||||||
|
Stoichiometry N(4)
|
||||||
|
Framework group OH[O(N)]
|
||||||
|
Deg. of freedom 0
|
||||||
|
Full point group OH NOp 48
|
||||||
|
Largest Abelian subgroup D2H NOp 8
|
||||||
|
Largest concise Abelian subgroup C1 NOp 1
|
||||||
|
Standard orientation:
|
||||||
|
---------------------------------------------------------------------
|
||||||
|
Center Atomic Atomic Coordinates (Angstroms)
|
||||||
|
Number Number Type X Y Z
|
||||||
|
---------------------------------------------------------------------
|
||||||
|
1 7 0 0.000000 0.000000 0.000000
|
||||||
|
---------------------------------------------------------------------
|
||||||
|
Leave Link 202 at Wed Mar 27 11:19:12 2019, MaxMem= 33554432 cpu: 0.0
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
|
||||||
|
Standard basis: CC-pVDZ (5D, 7F)
|
||||||
|
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
|
||||||
|
Ernie: 2 primitive shells out of 22 were deleted.
|
||||||
|
AO basis set (Overlap normalization):
|
||||||
|
Atom N1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.9046000000D+04 0.7017087426D-03
|
||||||
|
0.1357000000D+04 0.5402998803D-02
|
||||||
|
0.3093000000D+03 0.2747295103D-01
|
||||||
|
0.8773000000D+02 0.1035145797D+00
|
||||||
|
0.2856000000D+02 0.2795865786D+00
|
||||||
|
0.1021000000D+02 0.4513172405D+00
|
||||||
|
0.3838000000D+01 0.2806268749D+00
|
||||||
|
Atom N1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.9046000000D+04 0.7774467966D-05
|
||||||
|
0.3093000000D+03 0.3007420716D-03
|
||||||
|
0.8773000000D+02 -0.2800165487D-02
|
||||||
|
0.2856000000D+02 -0.9897085049D-02
|
||||||
|
0.1021000000D+02 -0.1143311135D+00
|
||||||
|
0.3838000000D+01 -0.1181623826D+00
|
||||||
|
0.7466000000D+00 0.1097868854D+01
|
||||||
|
Atom N1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.2248000000D+00 0.1000000000D+01
|
||||||
|
Atom N1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.1355000000D+02 0.5890567677D-01
|
||||||
|
0.2917000000D+01 0.3204611067D+00
|
||||||
|
0.7973000000D+00 0.7530420618D+00
|
||||||
|
Atom N1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.2185000000D+00 0.1000000000D+01
|
||||||
|
Atom N1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.8170000000D+00 0.1000000000D+01
|
||||||
|
There are 6 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 2 symmetry adapted cartesian basis functions of B1U symmetry.
|
||||||
|
There are 2 symmetry adapted cartesian basis functions of B2U symmetry.
|
||||||
|
There are 2 symmetry adapted cartesian basis functions of B3U symmetry.
|
||||||
|
There are 5 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 2 symmetry adapted basis functions of B1U symmetry.
|
||||||
|
There are 2 symmetry adapted basis functions of B2U symmetry.
|
||||||
|
There are 2 symmetry adapted basis functions of B3U symmetry.
|
||||||
|
14 basis functions, 33 primitive gaussians, 15 cartesian basis functions
|
||||||
|
5 alpha electrons 2 beta electrons
|
||||||
|
nuclear repulsion energy 0.0000000000 Hartrees.
|
||||||
|
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
|
||||||
|
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
|
||||||
|
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
|
||||||
|
NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
|
||||||
|
Integral buffers will be 131072 words long.
|
||||||
|
Raffenetti 2 integral format.
|
||||||
|
Two-electron integral symmetry is turned on.
|
||||||
|
Leave Link 301 at Wed Mar 27 11:19:12 2019, MaxMem= 33554432 cpu: 0.1
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
|
||||||
|
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
|
||||||
|
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
|
||||||
|
One-electron integrals computed using PRISM.
|
||||||
|
NBasis= 14 RedAO= T EigKep= 5.77D-01 NBF= 5 1 1 1 0 2 2 2
|
||||||
|
NBsUse= 14 1.00D-06 EigRej= -1.00D+00 NBFU= 5 1 1 1 0 2 2 2
|
||||||
|
Leave Link 302 at Wed Mar 27 11:19:12 2019, MaxMem= 33554432 cpu: 0.2
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
|
||||||
|
DipDrv: MaxL=1.
|
||||||
|
Leave Link 303 at Wed Mar 27 11:19:12 2019, MaxMem= 33554432 cpu: 0.1
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
|
||||||
|
ExpMin= 2.19D-01 ExpMax= 9.05D+03 ExpMxC= 3.09D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
|
||||||
|
Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess.
|
||||||
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14
|
||||||
|
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
||||||
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
||||||
|
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
|
||||||
|
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
|
||||||
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||||||
|
Petite list used in FoFCou.
|
||||||
|
Harris En= -54.1284620221583
|
||||||
|
JPrj=0 DoOrth=F DoCkMO=F.
|
||||||
|
Initial guess orbital symmetries:
|
||||||
|
Occupied (A1G) (A1G) (T1U) (T1U) (T1U)
|
||||||
|
Virtual (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T2G) (T2G)
|
||||||
|
(T2G)
|
||||||
|
The electronic state of the initial guess is 4-A1G.
|
||||||
|
Leave Link 401 at Wed Mar 27 11:19:13 2019, MaxMem= 33554432 cpu: 0.2
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
|
||||||
|
Restricted open shell SCF:
|
||||||
|
Using DIIS extrapolation, IDIIS= 1040.
|
||||||
|
Integral symmetry usage will be decided dynamically.
|
||||||
|
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=855092.
|
||||||
|
IVT= 20457 IEndB= 20457 NGot= 33554432 MDV= 33530566
|
||||||
|
LenX= 33530566 LenY= 33529684
|
||||||
|
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= 105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||||||
|
Petite list used in FoFCou.
|
||||||
|
|
||||||
|
Cycle 1 Pass 1 IDiag 1:
|
||||||
|
E= -54.3795573333220
|
||||||
|
DIIS: error= 6.10D-02 at cycle 1 NSaved= 1.
|
||||||
|
NSaved= 1 IEnMin= 1 EnMin= -54.3795573333220 IErMin= 1 ErrMin= 6.10D-02
|
||||||
|
ErrMax= 6.10D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.41D-02 BMatP= 2.41D-02
|
||||||
|
IDIUse=3 WtCom= 3.90D-01 WtEn= 6.10D-01
|
||||||
|
Coeff-Com: 0.100D+01
|
||||||
|
Coeff-En: 0.100D+01
|
||||||
|
Coeff: 0.100D+01
|
||||||
|
Gap= 1.054 Goal= None Shift= 0.000
|
||||||
|
GapD= 1.054 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
|
||||||
|
RMSDP=8.78D-03 MaxDP=6.65D-02 OVMax= 2.08D-02
|
||||||
|
|
||||||
|
Cycle 2 Pass 1 IDiag 1:
|
||||||
|
E= -54.3872860692760 Delta-E= -0.007728735954 Rises=F Damp=F
|
||||||
|
DIIS: error= 1.05D-02 at cycle 2 NSaved= 2.
|
||||||
|
NSaved= 2 IEnMin= 2 EnMin= -54.3872860692760 IErMin= 2 ErrMin= 1.05D-02
|
||||||
|
ErrMax= 1.05D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-03 BMatP= 2.41D-02
|
||||||
|
IDIUse=3 WtCom= 8.95D-01 WtEn= 1.05D-01
|
||||||
|
Coeff-Com: 0.174D+00 0.826D+00
|
||||||
|
Coeff-En: 0.000D+00 0.100D+01
|
||||||
|
Coeff: 0.156D+00 0.844D+00
|
||||||
|
Gap= 1.048 Goal= None Shift= 0.000
|
||||||
|
RMSDP=2.83D-03 MaxDP=2.19D-02 DE=-7.73D-03 OVMax= 7.58D-03
|
||||||
|
|
||||||
|
Cycle 3 Pass 1 IDiag 1:
|
||||||
|
E= -54.3883821690246 Delta-E= -0.001096099749 Rises=F Damp=F
|
||||||
|
DIIS: error= 1.79D-03 at cycle 3 NSaved= 3.
|
||||||
|
NSaved= 3 IEnMin= 3 EnMin= -54.3883821690246 IErMin= 3 ErrMin= 1.79D-03
|
||||||
|
ErrMax= 1.79D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.85D-05 BMatP= 1.61D-03
|
||||||
|
IDIUse=3 WtCom= 9.82D-01 WtEn= 1.79D-02
|
||||||
|
Coeff-Com: -0.105D-01 0.123D+00 0.888D+00
|
||||||
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
||||||
|
Coeff: -0.104D-01 0.120D+00 0.890D+00
|
||||||
|
Gap= 1.050 Goal= None Shift= 0.000
|
||||||
|
RMSDP=4.09D-04 MaxDP=3.21D-03 DE=-1.10D-03 OVMax= 9.99D-04
|
||||||
|
|
||||||
|
Cycle 4 Pass 1 IDiag 1:
|
||||||
|
E= -54.3884142341993 Delta-E= -0.000032065175 Rises=F Damp=F
|
||||||
|
DIIS: error= 1.96D-05 at cycle 4 NSaved= 4.
|
||||||
|
NSaved= 4 IEnMin= 4 EnMin= -54.3884142341993 IErMin= 4 ErrMin= 1.96D-05
|
||||||
|
ErrMax= 1.96D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.03D-09 BMatP= 4.85D-05
|
||||||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||||
|
Coeff-Com: 0.289D-02-0.339D-01-0.237D+00 0.127D+01
|
||||||
|
Coeff: 0.289D-02-0.339D-01-0.237D+00 0.127D+01
|
||||||
|
Gap= 1.050 Goal= None Shift= 0.000
|
||||||
|
RMSDP=4.88D-06 MaxDP=4.80D-05 DE=-3.21D-05 OVMax= 2.69D-05
|
||||||
|
|
||||||
|
Cycle 5 Pass 1 IDiag 1:
|
||||||
|
E= -54.3884142370218 Delta-E= -0.000000002822 Rises=F Damp=F
|
||||||
|
DIIS: error= 1.19D-07 at cycle 5 NSaved= 5.
|
||||||
|
NSaved= 5 IEnMin= 5 EnMin= -54.3884142370218 IErMin= 5 ErrMin= 1.19D-07
|
||||||
|
ErrMax= 1.19D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-13 BMatP= 3.03D-09
|
||||||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||||
|
Coeff-Com: -0.433D-06 0.209D-04 0.181D-03-0.164D-03 0.100D+01
|
||||||
|
Coeff: -0.433D-06 0.209D-04 0.181D-03-0.164D-03 0.100D+01
|
||||||
|
Gap= 1.050 Goal= None Shift= 0.000
|
||||||
|
RMSDP=2.10D-08 MaxDP=1.72D-07 DE=-2.82D-09 OVMax= 3.62D-08
|
||||||
|
|
||||||
|
Cycle 6 Pass 1 IDiag 1:
|
||||||
|
E= -54.3884142370219 Delta-E= 0.000000000000 Rises=F Damp=F
|
||||||
|
DIIS: error= 8.85D-11 at cycle 6 NSaved= 6.
|
||||||
|
NSaved= 6 IEnMin= 6 EnMin= -54.3884142370219 IErMin= 6 ErrMin= 8.85D-11
|
||||||
|
ErrMax= 8.85D-11 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-19 BMatP= 1.63D-13
|
||||||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||||
|
Large coefficients: NSaved= 6 BigCof= 0.00 CofMax= 10.00 Det=-2.66D-28
|
||||||
|
Inversion failed. Reducing to 5 matrices.
|
||||||
|
Coeff-Com: 0.971D-09-0.785D-08-0.496D-05 0.106D-02 0.999D+00
|
||||||
|
Coeff: 0.971D-09-0.785D-08-0.496D-05 0.106D-02 0.999D+00
|
||||||
|
Gap= 1.050 Goal= None Shift= 0.000
|
||||||
|
RMSDP=2.59D-11 MaxDP=1.92D-10 DE=-8.53D-14 OVMax= 8.11D-11
|
||||||
|
|
||||||
|
SCF Done: E(ROHF) = -54.3884142370 A.U. after 6 cycles
|
||||||
|
NFock= 6 Conv=0.26D-10 -V/T= 2.0000
|
||||||
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.5000 <S**2>= 3.7500 S= 1.5000
|
||||||
|
<L.S>= 0.000000000000E+00
|
||||||
|
KE= 5.438818335516D+01 PE=-1.283379681126D+02 EE= 1.956137052044D+01
|
||||||
|
Annihilation of the first spin contaminant:
|
||||||
|
S**2 before annihilation 3.7500, after 3.7500
|
||||||
|
Leave Link 502 at Wed Mar 27 11:19:13 2019, MaxMem= 33554432 cpu: 0.2
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
||||||
|
Windowed orbitals will be sorted by symmetry type.
|
||||||
|
GenMOA: NOpAll= 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.
|
||||||
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.5000 <S**2>= 3.7500 S= 1.5000
|
||||||
|
ExpMin= 2.19D-01 ExpMax= 9.05D+03 ExpMxC= 3.09D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
||||||
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
|
||||||
|
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
||||||
|
Largest valence mixing into a core orbital is 7.54D-05
|
||||||
|
Largest core mixing into a valence orbital is 2.02D-05
|
||||||
|
Largest valence mixing into a core orbital is 1.72D-04
|
||||||
|
Largest core mixing into a valence orbital is 1.17D-04
|
||||||
|
Range of M.O.s used for correlation: 2 14
|
||||||
|
NBasis= 14 NAE= 5 NBE= 2 NFC= 1 NFV= 0
|
||||||
|
NROrb= 13 NOA= 4 NOB= 1 NVA= 9 NVB= 12
|
||||||
|
Singles contribution to E2= -0.1724185031D-02
|
||||||
|
Leave Link 801 at Wed Mar 27 11:19:13 2019, MaxMem= 33554432 cpu: 0.2
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
||||||
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
||||||
|
Semi-Direct transformation.
|
||||||
|
ModeAB= 2 MOrb= 4 LenV= 33387602
|
||||||
|
LASXX= 405 LTotXX= 405 LenRXX= 405
|
||||||
|
LTotAB= 598 MaxLAS= 6240 LenRXY= 6240
|
||||||
|
NonZer= 7332 LenScr= 720896 LnRSAI= 0
|
||||||
|
LnScr1= 0 LExtra= 0 Total= 727541
|
||||||
|
MaxDsk= -1 SrtSym= F ITran= 4
|
||||||
|
DoSDTr: NPSUse= 1
|
||||||
|
JobTyp=1 Pass 1: I= 1 to 4.
|
||||||
|
(rs|ai) integrals will be sorted in core.
|
||||||
|
Complete sort for first half transformation.
|
||||||
|
First half transformation complete.
|
||||||
|
Complete sort for second half transformation.
|
||||||
|
Second half transformation complete.
|
||||||
|
ModeAB= 2 MOrb= 1 LenV= 33387602
|
||||||
|
LASXX= 126 LTotXX= 126 LenRXX= 1560
|
||||||
|
LTotAB= 93 MaxLAS= 1560 LenRXY= 93
|
||||||
|
NonZer= 1833 LenScr= 720896 LnRSAI= 0
|
||||||
|
LnScr1= 0 LExtra= 0 Total= 722549
|
||||||
|
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 = 0.5767911165D-02 E2= -0.2149795047D-01
|
||||||
|
alpha-beta T2 = 0.1390207399D-01 E2= -0.4983215356D-01
|
||||||
|
beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00
|
||||||
|
ANorm= 0.1010220879D+01
|
||||||
|
E2 = -0.7305428906D-01 EUMP2 = -0.54461468526085D+02
|
||||||
|
(S**2,0)= 0.37500D+01 (S**2,1)= 0.37500D+01
|
||||||
|
E(PUHF)= -0.54388414237D+02 E(PMP2)= -0.54461468526D+02
|
||||||
|
Leave Link 804 at Wed Mar 27 11:19:14 2019, MaxMem= 33554432 cpu: 0.2
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
||||||
|
CIDS: MDV= 33554432.
|
||||||
|
Frozen-core window: NFC= 1 NFV= 0.
|
||||||
|
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
||||||
|
Using original routines for 1st iteration, S=T.
|
||||||
|
Using DD4UQ or CC4UQ for 2nd and later iterations.
|
||||||
|
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=828711.
|
||||||
|
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= 105 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= 14
|
||||||
|
NAB= 4 NAA= 6 NBB= 0.
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 14
|
||||||
|
NAB= 4 NAA= 6 NBB= 0.
|
||||||
|
MP4(R+Q)= 0.15259515D-01
|
||||||
|
Maximum subspace dimension= 5
|
||||||
|
Norm of the A-vectors is 5.9487988D-03 conv= 1.00D-05.
|
||||||
|
RLE energy= -0.0720256648
|
||||||
|
E3= -0.14206278D-01 EROMP3= -0.54475674804D+02
|
||||||
|
E4(SDQ)= -0.20633624D-02 ROMP4(SDQ)= -0.54477738166D+02
|
||||||
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
||||||
|
DE(Corr)= -0.72009826E-01 E(Corr)= -54.460424063
|
||||||
|
NORM(A)= 0.10099150D+01
|
||||||
|
Iteration Nr. 2
|
||||||
|
**********************
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 14
|
||||||
|
NAB= 4 NAA= 6 NBB= 0.
|
||||||
|
Norm of the A-vectors is 8.1074335D-02 conv= 1.00D-05.
|
||||||
|
RLE energy= -0.0734765597
|
||||||
|
DE(Corr)= -0.86010600E-01 E(CORR)= -54.474424837 Delta=-1.40D-02
|
||||||
|
NORM(A)= 0.10103254D+01
|
||||||
|
Iteration Nr. 3
|
||||||
|
**********************
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 14
|
||||||
|
NAB= 4 NAA= 6 NBB= 0.
|
||||||
|
Norm of the A-vectors is 7.4400726D-02 conv= 1.00D-05.
|
||||||
|
RLE energy= 0.0400342716
|
||||||
|
DE(Corr)= -0.86285568E-01 E(CORR)= -54.474699805 Delta=-2.75D-04
|
||||||
|
NORM(A)= 0.10092941D+01
|
||||||
|
Iteration Nr. 4
|
||||||
|
**********************
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 14
|
||||||
|
NAB= 4 NAA= 6 NBB= 0.
|
||||||
|
Norm of the A-vectors is 5.8392449D-01 conv= 1.00D-05.
|
||||||
|
RLE energy= -0.0826959822
|
||||||
|
DE(Corr)= -0.60744566E-01 E(CORR)= -54.449158803 Delta= 2.55D-02
|
||||||
|
NORM(A)= 0.10131918D+01
|
||||||
|
Iteration Nr. 5
|
||||||
|
**********************
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 14
|
||||||
|
NAB= 4 NAA= 6 NBB= 0.
|
||||||
|
Norm of the A-vectors is 3.1396479D-02 conv= 1.00D-05.
|
||||||
|
RLE energy= -0.0985064582
|
||||||
|
DE(Corr)= -0.88112081E-01 E(CORR)= -54.476526318 Delta=-2.74D-02
|
||||||
|
NORM(A)= 0.10190402D+01
|
||||||
|
Iteration Nr. 6
|
||||||
|
**********************
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 14
|
||||||
|
NAB= 4 NAA= 6 NBB= 0.
|
||||||
|
Norm of the A-vectors is 4.2851531D-02 conv= 1.00D-05.
|
||||||
|
RLE energy= -0.0892516227
|
||||||
|
DE(Corr)= -0.91108991E-01 E(CORR)= -54.479523228 Delta=-3.00D-03
|
||||||
|
NORM(A)= 0.10154618D+01
|
||||||
|
Iteration Nr. 7
|
||||||
|
**********************
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 14
|
||||||
|
NAB= 4 NAA= 6 NBB= 0.
|
||||||
|
Norm of the A-vectors is 6.5378077D-04 conv= 1.00D-05.
|
||||||
|
RLE energy= -0.0893753035
|
||||||
|
DE(Corr)= -0.89359727E-01 E(CORR)= -54.477773964 Delta= 1.75D-03
|
||||||
|
NORM(A)= 0.10155089D+01
|
||||||
|
Iteration Nr. 8
|
||||||
|
**********************
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 14
|
||||||
|
NAB= 4 NAA= 6 NBB= 0.
|
||||||
|
Norm of the A-vectors is 6.1486308D-05 conv= 1.00D-05.
|
||||||
|
RLE energy= -0.0893960722
|
||||||
|
DE(Corr)= -0.89385372E-01 E(CORR)= -54.477799609 Delta=-2.56D-05
|
||||||
|
NORM(A)= 0.10155168D+01
|
||||||
|
Iteration Nr. 9
|
||||||
|
**********************
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 14
|
||||||
|
NAB= 4 NAA= 6 NBB= 0.
|
||||||
|
Norm of the A-vectors is 3.8870653D-05 conv= 1.00D-05.
|
||||||
|
RLE energy= -0.0893880713
|
||||||
|
DE(Corr)= -0.89389641E-01 E(CORR)= -54.477803878 Delta=-4.27D-06
|
||||||
|
NORM(A)= 0.10155138D+01
|
||||||
|
Iteration Nr. 10
|
||||||
|
**********************
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 14
|
||||||
|
NAB= 4 NAA= 6 NBB= 0.
|
||||||
|
Norm of the A-vectors is 6.4201782D-07 conv= 1.00D-05.
|
||||||
|
RLE energy= -0.0893879692
|
||||||
|
DE(Corr)= -0.89387989E-01 E(CORR)= -54.477802226 Delta= 1.65D-06
|
||||||
|
NORM(A)= 0.10155138D+01
|
||||||
|
Iteration Nr. 11
|
||||||
|
**********************
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 14
|
||||||
|
NAB= 4 NAA= 6 NBB= 0.
|
||||||
|
Norm of the A-vectors is 6.9301403D-08 conv= 1.00D-05.
|
||||||
|
RLE energy= -0.0893879678
|
||||||
|
DE(Corr)= -0.89387968E-01 E(CORR)= -54.477802205 Delta= 2.06D-08
|
||||||
|
NORM(A)= 0.10155138D+01
|
||||||
|
CI/CC converged in 11 iterations to DelEn= 2.06D-08 Conv= 1.00D-07 ErrA1= 6.93D-08 Conv= 1.00D-05
|
||||||
|
Largest amplitude= 3.96D-02
|
||||||
|
Time for triples= 0.65 seconds.
|
||||||
|
T4(CCSD)= -0.63249250D-03
|
||||||
|
T5(CCSD)= 0.17618923D-05
|
||||||
|
CCSD(T)= -0.54478432936D+02
|
||||||
|
Discarding MO integrals.
|
||||||
|
Leave Link 913 at Wed Mar 27 11:19:21 2019, MaxMem= 33554432 cpu: 3.7
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
||||||
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
||||||
|
|
||||||
|
**********************************************************************
|
||||||
|
|
||||||
|
Population analysis using the SCF density.
|
||||||
|
|
||||||
|
**********************************************************************
|
||||||
|
|
||||||
|
Orbital symmetries:
|
||||||
|
Occupied (A1G) (A1G) (T1U) (T1U) (T1U)
|
||||||
|
Virtual (T1U) (T1U) (T1U) (A1G) (EG) (T2G) (T2G) (T2G)
|
||||||
|
(EG)
|
||||||
|
The electronic state is 4-A1G.
|
||||||
|
Alpha occ. eigenvalues -- -15.67055 -1.14872 -0.56237 -0.56237 -0.56237
|
||||||
|
Alpha virt. eigenvalues -- 0.88043 0.88043 0.88043 0.98757 1.94668
|
||||||
|
Alpha virt. eigenvalues -- 1.94668 1.94668 1.94668 1.94668
|
||||||
|
Molecular Orbital Coefficients:
|
||||||
|
1 2 3 4 5
|
||||||
|
(A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O
|
||||||
|
Eigenvalues -- -15.67055 -1.14872 -0.56237 -0.56237 -0.56237
|
||||||
|
1 1 N 1S 0.99764 -0.22253 0.00000 0.00000 0.00000
|
||||||
|
2 2S 0.01354 0.50008 0.00000 0.00000 0.00000
|
||||||
|
3 3S -0.00347 0.57881 0.00000 0.00000 0.00000
|
||||||
|
4 4PX 0.00000 0.00000 0.00000 0.67768 0.00000
|
||||||
|
5 4PY 0.00000 0.00000 0.00000 0.00000 0.67768
|
||||||
|
6 4PZ 0.00000 0.00000 0.67768 0.00000 0.00000
|
||||||
|
7 5PX 0.00000 0.00000 0.00000 0.46221 0.00000
|
||||||
|
8 5PY 0.00000 0.00000 0.00000 0.00000 0.46221
|
||||||
|
9 5PZ 0.00000 0.00000 0.46221 0.00000 0.00000
|
||||||
|
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
6 7 8 9 10
|
||||||
|
(T1U)--V (T1U)--V (T1U)--V (A1G)--V (EG)--V
|
||||||
|
Eigenvalues -- 0.88043 0.88043 0.88043 0.98757 1.94668
|
||||||
|
1 1 N 1S 0.00000 0.00000 0.00000 -0.06783 0.00000
|
||||||
|
2 2S 0.00000 0.00000 0.00000 1.58436 0.00000
|
||||||
|
3 3S 0.00000 0.00000 0.00000 -1.54467 0.00000
|
||||||
|
4 4PX 0.00000 0.00000 -0.95687 0.00000 0.00000
|
||||||
|
5 4PY 0.00000 -0.95687 0.00000 0.00000 0.00000
|
||||||
|
6 4PZ -0.95687 0.00000 0.00000 0.00000 0.00000
|
||||||
|
7 5PX 0.00000 0.00000 1.07759 0.00000 0.00000
|
||||||
|
8 5PY 0.00000 1.07759 0.00000 0.00000 0.00000
|
||||||
|
9 5PZ 1.07759 0.00000 0.00000 0.00000 0.00000
|
||||||
|
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.99798
|
||||||
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.06348
|
||||||
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
11 12 13 14
|
||||||
|
(T2G)--V (T2G)--V (T2G)--V (EG)--V
|
||||||
|
Eigenvalues -- 1.94668 1.94668 1.94668 1.94668
|
||||||
|
1 1 N 1S 0.00000 0.00000 0.00000 0.00000
|
||||||
|
2 2S 0.00000 0.00000 0.00000 0.00000
|
||||||
|
3 3S 0.00000 0.00000 0.00000 0.00000
|
||||||
|
4 4PX 0.00000 0.00000 0.00000 0.00000
|
||||||
|
5 4PY 0.00000 0.00000 0.00000 0.00000
|
||||||
|
6 4PZ 0.00000 0.00000 0.00000 0.00000
|
||||||
|
7 5PX 0.00000 0.00000 0.00000 0.00000
|
||||||
|
8 5PY 0.00000 0.00000 0.00000 0.00000
|
||||||
|
9 5PZ 0.00000 0.00000 0.00000 0.00000
|
||||||
|
10 6D 0 0.00000 0.00000 0.00000 -0.06348
|
||||||
|
11 6D+1 0.00000 1.00000 0.00000 0.00000
|
||||||
|
12 6D-1 0.00000 0.00000 1.00000 0.00000
|
||||||
|
13 6D+2 0.00000 0.00000 0.00000 0.99798
|
||||||
|
14 6D-2 1.00000 0.00000 0.00000 0.00000
|
||||||
|
Alpha Density Matrix:
|
||||||
|
1 2 3 4 5
|
||||||
|
1 1 N 1S 1.04481
|
||||||
|
2 2S -0.09778 0.25026
|
||||||
|
3 3S -0.13227 0.28940 0.33504
|
||||||
|
4 4PX 0.00000 0.00000 0.00000 0.45925
|
||||||
|
5 4PY 0.00000 0.00000 0.00000 0.00000 0.45925
|
||||||
|
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
7 5PX 0.00000 0.00000 0.00000 0.31323 0.00000
|
||||||
|
8 5PY 0.00000 0.00000 0.00000 0.00000 0.31323
|
||||||
|
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
6 7 8 9 10
|
||||||
|
6 4PZ 0.45925
|
||||||
|
7 5PX 0.00000 0.21364
|
||||||
|
8 5PY 0.00000 0.00000 0.21364
|
||||||
|
9 5PZ 0.31323 0.00000 0.00000 0.21364
|
||||||
|
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
11 12 13 14
|
||||||
|
11 6D+1 0.00000
|
||||||
|
12 6D-1 0.00000 0.00000
|
||||||
|
13 6D+2 0.00000 0.00000 0.00000
|
||||||
|
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
||||||
|
Beta Density Matrix:
|
||||||
|
1 2 3 4 5
|
||||||
|
1 1 N 1S 1.04481
|
||||||
|
2 2S -0.09778 0.25026
|
||||||
|
3 3S -0.13227 0.28940 0.33504
|
||||||
|
4 4PX 0.00000 0.00000 0.00000 0.00000
|
||||||
|
5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
6 7 8 9 10
|
||||||
|
6 4PZ 0.00000
|
||||||
|
7 5PX 0.00000 0.00000
|
||||||
|
8 5PY 0.00000 0.00000 0.00000
|
||||||
|
9 5PZ 0.00000 0.00000 0.00000 0.00000
|
||||||
|
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
11 12 13 14
|
||||||
|
11 6D+1 0.00000
|
||||||
|
12 6D-1 0.00000 0.00000
|
||||||
|
13 6D+2 0.00000 0.00000 0.00000
|
||||||
|
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
||||||
|
Full Mulliken population analysis:
|
||||||
|
1 2 3 4 5
|
||||||
|
1 1 N 1S 2.08963
|
||||||
|
2 2S -0.04232 0.50052
|
||||||
|
3 3S -0.04807 0.46029 0.67007
|
||||||
|
4 4PX 0.00000 0.00000 0.00000 0.45925
|
||||||
|
5 4PY 0.00000 0.00000 0.00000 0.00000 0.45925
|
||||||
|
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
7 5PX 0.00000 0.00000 0.00000 0.16356 0.00000
|
||||||
|
8 5PY 0.00000 0.00000 0.00000 0.00000 0.16356
|
||||||
|
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
6 7 8 9 10
|
||||||
|
6 4PZ 0.45925
|
||||||
|
7 5PX 0.00000 0.21364
|
||||||
|
8 5PY 0.00000 0.00000 0.21364
|
||||||
|
9 5PZ 0.16356 0.00000 0.00000 0.21364
|
||||||
|
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
11 12 13 14
|
||||||
|
11 6D+1 0.00000
|
||||||
|
12 6D-1 0.00000 0.00000
|
||||||
|
13 6D+2 0.00000 0.00000 0.00000
|
||||||
|
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
||||||
|
Gross orbital populations:
|
||||||
|
Total Alpha Beta Spin
|
||||||
|
1 1 N 1S 1.99923 0.99962 0.99962 0.00000
|
||||||
|
2 2S 0.91848 0.45924 0.45924 0.00000
|
||||||
|
3 3S 1.08228 0.54114 0.54114 0.00000
|
||||||
|
4 4PX 0.62280 0.62280 0.00000 0.62280
|
||||||
|
5 4PY 0.62280 0.62280 0.00000 0.62280
|
||||||
|
6 4PZ 0.62280 0.62280 0.00000 0.62280
|
||||||
|
7 5PX 0.37720 0.37720 0.00000 0.37720
|
||||||
|
8 5PY 0.37720 0.37720 0.00000 0.37720
|
||||||
|
9 5PZ 0.37720 0.37720 0.00000 0.37720
|
||||||
|
10 6D 0 0.00000 0.00000 0.00000 0.00000
|
||||||
|
11 6D+1 0.00000 0.00000 0.00000 0.00000
|
||||||
|
12 6D-1 0.00000 0.00000 0.00000 0.00000
|
||||||
|
13 6D+2 0.00000 0.00000 0.00000 0.00000
|
||||||
|
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
||||||
|
Condensed to atoms (all electrons):
|
||||||
|
1
|
||||||
|
1 N 7.000000
|
||||||
|
Atomic-Atomic Spin Densities.
|
||||||
|
1
|
||||||
|
1 N 3.000000
|
||||||
|
Mulliken charges and spin densities:
|
||||||
|
1 2
|
||||||
|
1 N 0.000000 3.000000
|
||||||
|
Sum of Mulliken charges = 0.00000 3.00000
|
||||||
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
||||||
|
1 2
|
||||||
|
1 N 0.000000 3.000000
|
||||||
|
Electronic spatial extent (au): <R**2>= 11.8610
|
||||||
|
Charge= 0.0000 electrons
|
||||||
|
Dipole moment (field-independent basis, Debye):
|
||||||
|
X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000
|
||||||
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
||||||
|
XX= -5.3178 YY= -5.3178 ZZ= -5.3178
|
||||||
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||||||
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
||||||
|
XX= 0.0000 YY= 0.0000 ZZ= 0.0000
|
||||||
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||||||
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
||||||
|
XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000
|
||||||
|
XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
|
||||||
|
YYZ= 0.0000 XYZ= 0.0000
|
||||||
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
||||||
|
XXXX= -4.3034 YYYY= -4.3034 ZZZZ= -4.3034 XXXY= 0.0000
|
||||||
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
||||||
|
ZZZY= 0.0000 XXYY= -1.4345 XXZZ= -1.4345 YYZZ= -1.4345
|
||||||
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
||||||
|
N-N= 0.000000000000D+00 E-N=-1.283379681135D+02 KE= 5.438818335516D+01
|
||||||
|
Symmetry AG KE= 4.877155162659D+01
|
||||||
|
Symmetry B1G KE= 4.656406044131D-61
|
||||||
|
Symmetry B2G KE= 4.300068352712D-61
|
||||||
|
Symmetry B3G KE= 4.018371778675D-61
|
||||||
|
Symmetry AU KE= 0.000000000000D+00
|
||||||
|
Symmetry B1U KE= 1.872210576190D+00
|
||||||
|
Symmetry B2U KE= 1.872210576190D+00
|
||||||
|
Symmetry B3U KE= 1.872210576190D+00
|
||||||
|
Orbital energies and kinetic energies (alpha):
|
||||||
|
1 2
|
||||||
|
1 (A1G)--O -15.670548 22.156698
|
||||||
|
2 (A1G)--O -1.148719 2.229078
|
||||||
|
3 (T1U)--O -0.562370 1.872211
|
||||||
|
4 (T1U)--O -0.562370 1.872211
|
||||||
|
5 (T1U)--O -0.562370 1.872211
|
||||||
|
6 (T1U)--V 0.880431 2.619158
|
||||||
|
7 (T1U)--V 0.880431 2.619158
|
||||||
|
8 (T1U)--V 0.880431 2.619158
|
||||||
|
9 (A1G)--V 0.987567 2.874541
|
||||||
|
10 (EG)--V 1.946683 2.859500
|
||||||
|
11 (T2G)--V 1.946683 2.859500
|
||||||
|
12 (T2G)--V 1.946683 2.859500
|
||||||
|
13 (T2G)--V 1.946683 2.859500
|
||||||
|
14 (EG)--V 1.946683 2.859500
|
||||||
|
Total kinetic energy from orbitals= 6.000481508373D+01
|
||||||
|
Isotropic Fermi Contact Couplings
|
||||||
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
||||||
|
1 N(14) 0.00000 0.00000 0.00000 0.00000
|
||||||
|
--------------------------------------------------------
|
||||||
|
Center ---- Spin Dipole Couplings ----
|
||||||
|
3XX-RR 3YY-RR 3ZZ-RR
|
||||||
|
--------------------------------------------------------
|
||||||
|
1 Atom 0.000000 0.000000 0.000000
|
||||||
|
--------------------------------------------------------
|
||||||
|
XY XZ YZ
|
||||||
|
--------------------------------------------------------
|
||||||
|
1 Atom 0.000000 0.000000 0.000000
|
||||||
|
--------------------------------------------------------
|
||||||
|
|
||||||
|
|
||||||
|
---------------------------------------------------------------------------------
|
||||||
|
Anisotropic Spin Dipole Couplings in Principal Axis System
|
||||||
|
---------------------------------------------------------------------------------
|
||||||
|
|
||||||
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
||||||
|
|
||||||
|
Baa 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
||||||
|
1 N(14) Bbb 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
||||||
|
Bcc 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
||||||
|
|
||||||
|
|
||||||
|
---------------------------------------------------------------------------------
|
||||||
|
|
||||||
|
No NMR shielding tensors so no spin-rotation constants.
|
||||||
|
Leave Link 601 at Wed Mar 27 11:19:21 2019, MaxMem= 33554432 cpu: 0.3
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
||||||
|
1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\N1(4)\LOOS\27-Mar-2019\0
|
||||||
|
\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,4\N\\Version=ES64L-G09R
|
||||||
|
evD.01\State=4-A1G\HF=-54.3884142\MP2=-54.4614685\MP3=-54.4756748\PUHF
|
||||||
|
=-54.3884142\PMP2-0=-54.4614685\MP4SDQ=-54.4777382\CCSD=-54.4778022\CC
|
||||||
|
SD(T)=-54.4784329\RMSD=2.593e-11\PG=OH [O(N1)]\\@
|
||||||
|
|
||||||
|
|
||||||
|
NO SCIENCE HAS EVER MADE MORE RAPID PROGRESS IN A
|
||||||
|
SHORTER TIME THAN CHEMISTRY.
|
||||||
|
-- MARTIN HEINRICH KLOPROTH, 1791
|
||||||
|
(FIRST PROFESSOR OF CHEMISTRY AT THE UNIVERSITY OF BERLIN)
|
||||||
|
Job cpu time: 0 days 0 hours 0 minutes 5.8 seconds.
|
||||||
|
File lengths (MBytes): RWF= 48 Int= 0 D2E= 0 Chk= 1 Scr= 1
|
||||||
|
Normal termination of Gaussian 09 at Wed Mar 27 11:19:21 2019.
|
2
G09/Large_core/Atoms/vdz/Na.g09_zmat
Normal file
2
G09/Large_core/Atoms/vdz/Na.g09_zmat
Normal file
@ -0,0 +1,2 @@
|
|||||||
|
0,2
|
||||||
|
Na
|
8
G09/Large_core/Atoms/vdz/Na.inp
Normal file
8
G09/Large_core/Atoms/vdz/Na.inp
Normal file
@ -0,0 +1,8 @@
|
|||||||
|
#p ROCCSD(T) cc-pVDZ pop=full gfprint
|
||||||
|
|
||||||
|
G2
|
||||||
|
|
||||||
|
0,2
|
||||||
|
Na
|
||||||
|
|
||||||
|
|
577
G09/Large_core/Atoms/vdz/Na.out
Normal file
577
G09/Large_core/Atoms/vdz/Na.out
Normal file
@ -0,0 +1,577 @@
|
|||||||
|
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/41712/Gau-1692.inp" -scrdir="/mnt/beegfs/tmpdir/41712/"
|
||||||
|
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 1693.
|
||||||
|
|
||||||
|
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
|
||||||
|
27-Mar-2019
|
||||||
|
******************************************
|
||||||
|
-------------------------------------
|
||||||
|
#p ROCCSD(T) cc-pVDZ pop=full gfprint
|
||||||
|
-------------------------------------
|
||||||
|
1/38=1/1;
|
||||||
|
2/12=2,17=6,18=5,40=1/2;
|
||||||
|
3/5=16,11=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=1/1,4;
|
||||||
|
9/5=7,14=2/13;
|
||||||
|
6/7=3/1;
|
||||||
|
99/5=1,9=1/99;
|
||||||
|
Leave Link 1 at Wed Mar 27 11:19:21 2019, MaxMem= 0 cpu: 0.1
|
||||||
|
(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 Wed Mar 27 11:19:22 2019, MaxMem= 33554432 cpu: 0.2
|
||||||
|
(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 Wed Mar 27 11:19:22 2019, MaxMem= 33554432 cpu: 0.0
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
|
||||||
|
Standard basis: CC-pVDZ (5D, 7F)
|
||||||
|
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
|
||||||
|
Ernie: 10 primitive shells out of 50 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 P 6 bf 5 - 7 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 6 P 6 bf 8 - 10 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 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.2053000000D-01 0.1000000000D+01
|
||||||
|
Atom Na1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.9730000000D-01 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, 71 primitive gaussians, 19 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 Wed Mar 27 11:19:22 2019, MaxMem= 33554432 cpu: 0.1
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
|
||||||
|
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
|
||||||
|
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
|
||||||
|
One-electron integrals computed using PRISM.
|
||||||
|
NBasis= 18 RedAO= T EigKep= 3.46D-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 Wed Mar 27 11:19:22 2019, MaxMem= 33554432 cpu: 0.2
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
|
||||||
|
DipDrv: MaxL=1.
|
||||||
|
Leave Link 303 at Wed Mar 27 11:19:22 2019, MaxMem= 33554432 cpu: 0.1
|
||||||
|
(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= -161.623665963404
|
||||||
|
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)
|
||||||
|
The electronic state of the initial guess is 2-A1G.
|
||||||
|
Leave Link 401 at Wed Mar 27 11:19:23 2019, MaxMem= 33554432 cpu: 0.2
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
|
||||||
|
Restricted open shell SCF:
|
||||||
|
Using DIIS extrapolation, IDIIS= 1040.
|
||||||
|
Integral symmetry usage will be decided dynamically.
|
||||||
|
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=876837.
|
||||||
|
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= -161.849538018426
|
||||||
|
DIIS: error= 1.20D-02 at cycle 1 NSaved= 1.
|
||||||
|
NSaved= 1 IEnMin= 1 EnMin= -161.849538018426 IErMin= 1 ErrMin= 1.20D-02
|
||||||
|
ErrMax= 1.20D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.76D-03 BMatP= 2.76D-03
|
||||||
|
IDIUse=3 WtCom= 8.80D-01 WtEn= 1.20D-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=3.65D-03 MaxDP=2.22D-02 OVMax= 9.30D-03
|
||||||
|
|
||||||
|
Cycle 2 Pass 1 IDiag 1:
|
||||||
|
E= -161.850353679259 Delta-E= -0.000815660833 Rises=F Damp=T
|
||||||
|
DIIS: error= 8.98D-03 at cycle 2 NSaved= 2.
|
||||||
|
NSaved= 2 IEnMin= 2 EnMin= -161.850353679259 IErMin= 2 ErrMin= 8.98D-03
|
||||||
|
ErrMax= 8.98D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-03 BMatP= 2.76D-03
|
||||||
|
IDIUse=3 WtCom= 9.10D-01 WtEn= 8.98D-02
|
||||||
|
Coeff-Com: -0.319D+01 0.419D+01
|
||||||
|
Coeff-En: 0.000D+00 0.100D+01
|
||||||
|
Coeff: -0.291D+01 0.391D+01
|
||||||
|
Gap= 0.081 Goal= None Shift= 0.000
|
||||||
|
RMSDP=2.95D-03 MaxDP=1.68D-02 DE=-8.16D-04 OVMax= 5.32D-04
|
||||||
|
|
||||||
|
Cycle 3 Pass 1 IDiag 1:
|
||||||
|
E= -161.853019765186 Delta-E= -0.002666085927 Rises=F Damp=F
|
||||||
|
DIIS: error= 3.30D-04 at cycle 3 NSaved= 3.
|
||||||
|
NSaved= 3 IEnMin= 3 EnMin= -161.853019765186 IErMin= 3 ErrMin= 3.30D-04
|
||||||
|
ErrMax= 3.30D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-06 BMatP= 1.60D-03
|
||||||
|
IDIUse=3 WtCom= 9.97D-01 WtEn= 3.30D-03
|
||||||
|
Coeff-Com: -0.171D+00 0.192D+00 0.979D+00
|
||||||
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
||||||
|
Coeff: -0.171D+00 0.192D+00 0.979D+00
|
||||||
|
Gap= 0.081 Goal= None Shift= 0.000
|
||||||
|
RMSDP=1.15D-04 MaxDP=1.33D-03 DE=-2.67D-03 OVMax= 2.46D-04
|
||||||
|
|
||||||
|
Cycle 4 Pass 1 IDiag 1:
|
||||||
|
E= -161.853026584319 Delta-E= -0.000006819133 Rises=F Damp=F
|
||||||
|
DIIS: error= 2.84D-05 at cycle 4 NSaved= 4.
|
||||||
|
NSaved= 4 IEnMin= 4 EnMin= -161.853026584319 IErMin= 4 ErrMin= 2.84D-05
|
||||||
|
ErrMax= 2.84D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.20D-09 BMatP= 2.03D-06
|
||||||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||||
|
Coeff-Com: -0.365D-01 0.505D-01-0.132D+00 0.112D+01
|
||||||
|
Coeff: -0.365D-01 0.505D-01-0.132D+00 0.112D+01
|
||||||
|
Gap= 0.081 Goal= None Shift= 0.000
|
||||||
|
RMSDP=9.10D-06 MaxDP=1.25D-04 DE=-6.82D-06 OVMax= 1.79D-05
|
||||||
|
|
||||||
|
Cycle 5 Pass 1 IDiag 1:
|
||||||
|
E= -161.853026641325 Delta-E= -0.000000057005 Rises=F Damp=F
|
||||||
|
DIIS: error= 4.40D-06 at cycle 5 NSaved= 5.
|
||||||
|
NSaved= 5 IEnMin= 5 EnMin= -161.853026641325 IErMin= 5 ErrMin= 4.40D-06
|
||||||
|
ErrMax= 4.40D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-10 BMatP= 8.20D-09
|
||||||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||||
|
Coeff-Com: -0.365D-02 0.484D-02-0.920D-02-0.410D-01 0.105D+01
|
||||||
|
Coeff: -0.365D-02 0.484D-02-0.920D-02-0.410D-01 0.105D+01
|
||||||
|
Gap= 0.081 Goal= None Shift= 0.000
|
||||||
|
RMSDP=1.49D-06 MaxDP=1.69D-05 DE=-5.70D-08 OVMax= 2.26D-06
|
||||||
|
|
||||||
|
Cycle 6 Pass 1 IDiag 1:
|
||||||
|
E= -161.853026642250 Delta-E= -0.000000000925 Rises=F Damp=F
|
||||||
|
DIIS: error= 4.29D-07 at cycle 6 NSaved= 6.
|
||||||
|
NSaved= 6 IEnMin= 6 EnMin= -161.853026642250 IErMin= 6 ErrMin= 4.29D-07
|
||||||
|
ErrMax= 4.29D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-12 BMatP= 2.02D-10
|
||||||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||||
|
Coeff-Com: -0.138D-03 0.190D-03-0.231D-03 0.785D-02-0.155D+00 0.115D+01
|
||||||
|
Coeff: -0.138D-03 0.190D-03-0.231D-03 0.785D-02-0.155D+00 0.115D+01
|
||||||
|
Gap= 0.081 Goal= None Shift= 0.000
|
||||||
|
RMSDP=1.85D-07 MaxDP=2.33D-06 DE=-9.25D-10 OVMax= 1.93D-07
|
||||||
|
|
||||||
|
Cycle 7 Pass 1 IDiag 1:
|
||||||
|
E= -161.853026642259 Delta-E= -0.000000000009 Rises=F Damp=F
|
||||||
|
DIIS: error= 1.69D-08 at cycle 7 NSaved= 7.
|
||||||
|
NSaved= 7 IEnMin= 7 EnMin= -161.853026642259 IErMin= 7 ErrMin= 1.69D-08
|
||||||
|
ErrMax= 1.69D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.73D-15 BMatP= 1.87D-12
|
||||||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||||
|
Coeff-Com: -0.275D-05 0.370D-05-0.181D-05-0.236D-04-0.821D-03-0.295D-01
|
||||||
|
Coeff-Com: 0.103D+01
|
||||||
|
Coeff: -0.275D-05 0.370D-05-0.181D-05-0.236D-04-0.821D-03-0.295D-01
|
||||||
|
Coeff: 0.103D+01
|
||||||
|
Gap= 0.081 Goal= None Shift= 0.000
|
||||||
|
RMSDP=7.62D-09 MaxDP=9.66D-08 DE=-8.70D-12 OVMax= 7.85D-09
|
||||||
|
|
||||||
|
SCF Done: E(ROHF) = -161.853026642 A.U. after 7 cycles
|
||||||
|
NFock= 7 Conv=0.76D-08 -V/T= 2.0001
|
||||||
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
||||||
|
<L.S>= 0.000000000000E+00
|
||||||
|
KE= 1.618442173908D+02 PE=-3.897121852073D+02 EE= 6.601494117425D+01
|
||||||
|
Annihilation of the first spin contaminant:
|
||||||
|
S**2 before annihilation 0.7500, after 0.7500
|
||||||
|
Leave Link 502 at Wed Mar 27 11:19:23 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.
|
||||||
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 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
|
||||||
|
Largest valence mixing into a core orbital is 9.33D-05
|
||||||
|
Largest core mixing into a valence orbital is 6.70D-05
|
||||||
|
Range of M.O.s used for correlation: 6 18
|
||||||
|
NBasis= 18 NAE= 6 NBE= 5 NFC= 5 NFV= 0
|
||||||
|
NROrb= 13 NOA= 1 NOB= 0 NVA= 12 NVB= 13
|
||||||
|
*** There is no correlation energy for this system ***
|
||||||
|
Singles contribution to E2= -0.3821633825D-12
|
||||||
|
Leave Link 801 at Wed Mar 27 11:19:23 2019, MaxMem= 33554432 cpu: 0.3
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
||||||
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
||||||
|
Semi-Direct transformation.
|
||||||
|
ModeAB= 2 MOrb= 1 LenV= 33374890
|
||||||
|
LASXX= 126 LTotXX= 126 LenRXX= 126
|
||||||
|
LTotAB= 187 MaxLAS= 2470 LenRXY= 2470
|
||||||
|
NonZer= 2782 LenScr= 720896 LnRSAI= 0
|
||||||
|
LnScr1= 0 LExtra= 0 Total= 723492
|
||||||
|
MaxDsk= -1 SrtSym= F ITran= 4
|
||||||
|
DoSDTr: NPSUse= 1
|
||||||
|
JobTyp=1 Pass 1: I= 1 to 1.
|
||||||
|
(rs|ai) integrals will be sorted in core.
|
||||||
|
Complete sort for first half transformation.
|
||||||
|
First half transformation complete.
|
||||||
|
Complete sort for second half transformation.
|
||||||
|
Second half transformation complete.
|
||||||
|
Spin components of T(2) and E(2):
|
||||||
|
alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00
|
||||||
|
alpha-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00
|
||||||
|
beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00
|
||||||
|
ANorm= 0.1000000000D+01
|
||||||
|
E2 = -0.3821633825D-12 EUMP2 = -0.16185302664226D+03
|
||||||
|
Leave Link 804 at Wed Mar 27 11:19:24 2019, MaxMem= 33554432 cpu: 0.2
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
||||||
|
CIDS: MDV= 33554432.
|
||||||
|
Frozen-core window: NFC= 5 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=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
|
||||||
|
**********************
|
||||||
|
Illegal file or unit passed to FileIO.
|
||||||
|
FileIO: IOper= 2 IFilNo(1)= 0 Len= 0 IPos= 0 Q= 140188255405048
|
||||||
|
|
||||||
|
|
||||||
|
dumping /fiocom/, unit = 1 NFiles = 85 SizExt = 4194304 WInBlk = 65536
|
||||||
|
defal = F LstWrd = 6160384 FType=2 FMxFil=10000
|
||||||
|
|
||||||
|
Number 0 0 0 5 7 15
|
||||||
|
Base 4338351 4325376 5177344 4194304 4128768 4194328
|
||||||
|
End 4390912 4337130 6160384 4194328 4128790 4194430
|
||||||
|
End1 4390912 4337130 6160384 4194328 4128790 4194430
|
||||||
|
Wr Pntr 4338351 4325376 5177344 4194304 4128768 4194430
|
||||||
|
Rd Pntr 4338382 4325376 5177344 4194328 4128790 4194430
|
||||||
|
Length 52561 11754 983040 24 22 102
|
||||||
|
|
||||||
|
Number 16 25 30 110 201 203
|
||||||
|
Base 4128790 3997696 4915200 4063232 4194304 4128768
|
||||||
|
End 4128955 3997708 4915212 4063244 4194430 4131238
|
||||||
|
End1 4128955 4063232 4980736 4128768 4259840 4194304
|
||||||
|
Wr Pntr 4128790 3997696 4915212 4063232 4194304 4128768
|
||||||
|
Rd Pntr 4128955 3997708 4915212 4063232 4194304 4128768
|
||||||
|
Length 165 12 12 12 126 2470
|
||||||
|
|
||||||
|
Number 501 502 503 507 508 514
|
||||||
|
Base 458752 720896 983040 1048576 2621440 2818048
|
||||||
|
End 459752 725028 983044 1048598 2621470 2818219
|
||||||
|
End1 524288 786432 1048576 1114112 2686976 2883584
|
||||||
|
Wr Pntr 458752 720896 983040 1048576 2621440 2818048
|
||||||
|
Rd Pntr 458752 720896 983040 1048576 2621470 2818048
|
||||||
|
Length 1000 4132 4 22 30 171
|
||||||
|
|
||||||
|
Number 515 516 517 518 520 521
|
||||||
|
Base 2752512 2686976 3014656 2949120 2424832 1638400
|
||||||
|
End 2753196 2687489 3014674 2949633 2424842 1638435
|
||||||
|
End1 2818048 2752512 3080192 3014656 2490368 1703936
|
||||||
|
Wr Pntr 2752512 2686976 3014656 2949120 2424832 1638400
|
||||||
|
Rd Pntr 2752512 2686976 3014656 2949120 2424832 1638400
|
||||||
|
Length 684 513 18 513 10 35
|
||||||
|
|
||||||
|
Number 522 523 524 526 528 530
|
||||||
|
Base 3145728 3080192 3342336 3407872 3473408 3538944
|
||||||
|
End 3145764 3080228 3342660 3408196 3473579 3539115
|
||||||
|
End1 3211264 3145728 3407872 3473408 3538944 3604480
|
||||||
|
Wr Pntr 3145728 3080192 3342336 3407872 3473408 3538944
|
||||||
|
Rd Pntr 3145764 3080192 3342336 3407872 3473408 3538944
|
||||||
|
Length 36 36 324 324 171 171
|
||||||
|
|
||||||
|
Number 532 534 536 538 540 545
|
||||||
|
Base 3735552 3211264 3801088 3866624 3932160 4456448
|
||||||
|
End 3735723 3211435 3801259 3866795 3932484 4456476
|
||||||
|
End1 3801088 3276800 3866624 3932160 3997696 4521984
|
||||||
|
Wr Pntr 3735552 3211264 3801088 3866624 3932160 4456448
|
||||||
|
Rd Pntr 3735552 3211264 3801259 3866795 3932160 4456448
|
||||||
|
Length 171 171 171 171 324 28
|
||||||
|
|
||||||
|
Number 547 548 549 551 552 559
|
||||||
|
Base 4587520 4653056 4718592 1376256 1245184 1900544
|
||||||
|
End 4587556 4653524 4718761 1376294 1245205 1900546
|
||||||
|
End1 4653056 4718592 4784128 1441792 1310720 1966080
|
||||||
|
Wr Pntr 4587520 4653056 4718592 1376256 1245184 1900544
|
||||||
|
Rd Pntr 4587546 4653056 4718592 1376256 1245184 1900544
|
||||||
|
Length 36 468 169 38 21 2
|
||||||
|
|
||||||
|
Number 561 562 563 564 565 569
|
||||||
|
Base 1441792 1179648 3604480 3670016 2162688 4390912
|
||||||
|
End 1441793 1185754 3604498 3670034 2163072 4390914
|
||||||
|
End1 1507328 1245184 3670016 3735552 2228224 4456448
|
||||||
|
Wr Pntr 1441792 1179648 3604480 3670016 2162688 4390912
|
||||||
|
Rd Pntr 1441792 1179648 3604480 3670016 2162688 4390912
|
||||||
|
Length 1 6106 18 18 384 2
|
||||||
|
|
||||||
|
Number 571 577 579 580 581 582
|
||||||
|
Base 4338180 2097152 1310720 1769472 1835008 2031616
|
||||||
|
End 4338351 2097204 1310728 1769768 1835376 2031670
|
||||||
|
End1 4338351 2162688 1376256 1835008 1900544 2097152
|
||||||
|
Wr Pntr 4338180 2097152 1310720 1769472 1835008 2031616
|
||||||
|
Rd Pntr 4338180 2097152 1310720 1769472 1835008 2031616
|
||||||
|
Length 171 52 8 296 368 54
|
||||||
|
|
||||||
|
Number 583 584 598 600 603 605
|
||||||
|
Base 1966080 2228224 786432 5111808 2490368 2555904
|
||||||
|
End 1966082 2228230 786434 5112878 2490369 2555905
|
||||||
|
End1 2031616 2293760 851968 5177344 2555904 2621440
|
||||||
|
Wr Pntr 1966080 2228224 786432 5111808 2490368 2555904
|
||||||
|
Rd Pntr 1966080 2228224 786432 5111808 2490368 2555904
|
||||||
|
Length 2 6 2 1070 1 1
|
||||||
|
|
||||||
|
Number 606 607 619 634 670 674
|
||||||
|
Base 3276800 4521984 2293760 4337130 1703936 1114112
|
||||||
|
End 3276836 4522010 2293957 4338180 1704194 1114153
|
||||||
|
End1 3342336 4587520 2359296 4338180 1769472 1179648
|
||||||
|
Wr Pntr 3276800 4521984 2293760 4337130 1703936 1114112
|
||||||
|
Rd Pntr 3276800 4521984 2293760 4338180 1703936 1114112
|
||||||
|
Length 36 26 197 1050 258 41
|
||||||
|
|
||||||
|
Number 685 694 695 698 752 760
|
||||||
|
Base 2883584 4784128 2359296 1572864 4849664 4259840
|
||||||
|
End 2883908 4784154 2359355 1572870 4849667 4260488
|
||||||
|
End1 2949120 4849664 2424832 1638400 4915200 4325376
|
||||||
|
Wr Pntr 2883584 4784128 2359296 1572864 4849664 4259840
|
||||||
|
Rd Pntr 2883584 4784128 2359296 1572864 4849667 4259840
|
||||||
|
Length 324 26 59 6 3 648
|
||||||
|
|
||||||
|
Number 761 989 991 992 993 994
|
||||||
|
Base 1507328 524288 655360 589824 393216 65536
|
||||||
|
End 1507329 544288 661922 589833 393416 65566
|
||||||
|
End1 1572864 589824 720896 655360 458752 131072
|
||||||
|
Wr Pntr 1507328 524288 655360 589824 393216 65536
|
||||||
|
Rd Pntr 1507328 524288 655360 589824 393216 65536
|
||||||
|
Length 1 20000 6562 9 200 30
|
||||||
|
|
||||||
|
Number 995 996 997 998 999 1001
|
||||||
|
Base 327680 196608 262144 131072 851968 4980736
|
||||||
|
End 327700 196808 262236 131272 954472 4980807
|
||||||
|
End1 393216 262144 327680 196608 983040 5046272
|
||||||
|
Wr Pntr 327680 196608 262144 131272 851968 4980736
|
||||||
|
Rd Pntr 327680 196608 262144 131272 851968 4980736
|
||||||
|
Length 20 200 92 200 102504 71
|
||||||
|
|
||||||
|
Number 2999
|
||||||
|
Base 5046272
|
||||||
|
End 5046284
|
||||||
|
End1 5111808
|
||||||
|
Wr Pntr 5046284
|
||||||
|
Rd Pntr 5046284
|
||||||
|
Length 12
|
||||||
|
|
||||||
|
|
||||||
|
dumping /fiocom/, unit = 2 NFiles = 7 SizExt = 4194304 WInBlk = 65536
|
||||||
|
defal = F LstWrd = 131072 FType=2 FMxFil=10000
|
||||||
|
|
||||||
|
Number 0 508 522 536 538 634
|
||||||
|
Base 67194 65536 65766 66852 67023 65802
|
||||||
|
End 131072 65566 65802 67023 67194 66852
|
||||||
|
End1 131072 65566 65802 67023 67194 66852
|
||||||
|
Wr Pntr 67194 65536 65766 66852 67023 65802
|
||||||
|
Rd Pntr 67194 65536 65766 66852 67023 65802
|
||||||
|
Length 63878 30 36 171 171 1050
|
||||||
|
|
||||||
|
Number 998
|
||||||
|
Base 65566
|
||||||
|
End 65766
|
||||||
|
End1 65766
|
||||||
|
Wr Pntr 65566
|
||||||
|
Rd Pntr 65566
|
||||||
|
Length 200
|
||||||
|
|
||||||
|
|
||||||
|
dumping /fiocom/, unit = 3 NFiles = 1 SizExt = 524288 WInBlk = 65536
|
||||||
|
defal = T LstWrd = 131072 FType=2 FMxFil=10000
|
||||||
|
|
||||||
|
Number 0
|
||||||
|
Base 65536
|
||||||
|
End 131072
|
||||||
|
End1 131072
|
||||||
|
Wr Pntr 65536
|
||||||
|
Rd Pntr 65536
|
||||||
|
Length 65536
|
||||||
|
Error termination in NtrErr:
|
||||||
|
NtrErr Called from FileIO.
|
2
G09/Large_core/Atoms/vdz/O.g09_zmat
Normal file
2
G09/Large_core/Atoms/vdz/O.g09_zmat
Normal file
@ -0,0 +1,2 @@
|
|||||||
|
0,3
|
||||||
|
O
|
8
G09/Large_core/Atoms/vdz/O.inp
Normal file
8
G09/Large_core/Atoms/vdz/O.inp
Normal file
@ -0,0 +1,8 @@
|
|||||||
|
#p ROCCSD(T) cc-pVDZ pop=full gfprint
|
||||||
|
|
||||||
|
G2
|
||||||
|
|
||||||
|
0,3
|
||||||
|
O
|
||||||
|
|
||||||
|
|
791
G09/Large_core/Atoms/vdz/O.out
Normal file
791
G09/Large_core/Atoms/vdz/O.out
Normal file
@ -0,0 +1,791 @@
|
|||||||
|
Entering Gaussian System, Link 0=g09
|
||||||
|
Input=O.inp
|
||||||
|
Output=O.out
|
||||||
|
Initial command:
|
||||||
|
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41712/Gau-1694.inp" -scrdir="/mnt/beegfs/tmpdir/41712/"
|
||||||
|
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 1695.
|
||||||
|
|
||||||
|
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
|
||||||
|
27-Mar-2019
|
||||||
|
******************************************
|
||||||
|
-------------------------------------
|
||||||
|
#p ROCCSD(T) cc-pVDZ pop=full gfprint
|
||||||
|
-------------------------------------
|
||||||
|
1/38=1/1;
|
||||||
|
2/12=2,17=6,18=5,40=1/2;
|
||||||
|
3/5=16,11=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=1/1,4;
|
||||||
|
9/5=7,14=2/13;
|
||||||
|
6/7=3/1;
|
||||||
|
99/5=1,9=1/99;
|
||||||
|
Leave Link 1 at Wed Mar 27 11:19:24 2019, MaxMem= 0 cpu: 0.1
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
|
||||||
|
--
|
||||||
|
G2
|
||||||
|
--
|
||||||
|
Symbolic Z-matrix:
|
||||||
|
Charge = 0 Multiplicity = 3
|
||||||
|
O
|
||||||
|
|
||||||
|
NAtoms= 1 NQM= 1 NQMF= 0 NMMI= 0 NMMIF= 0
|
||||||
|
NMic= 0 NMicF= 0.
|
||||||
|
Isotopes and Nuclear Properties:
|
||||||
|
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
|
||||||
|
in nuclear magnetons)
|
||||||
|
|
||||||
|
Atom 1
|
||||||
|
IAtWgt= 16
|
||||||
|
AtmWgt= 15.9949146
|
||||||
|
NucSpn= 0
|
||||||
|
AtZEff= 0.0000000
|
||||||
|
NQMom= 0.0000000
|
||||||
|
NMagM= 0.0000000
|
||||||
|
AtZNuc= 8.0000000
|
||||||
|
Leave Link 101 at Wed Mar 27 11:19:25 2019, MaxMem= 33554432 cpu: 0.2
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
|
||||||
|
Input orientation:
|
||||||
|
---------------------------------------------------------------------
|
||||||
|
Center Atomic Atomic Coordinates (Angstroms)
|
||||||
|
Number Number Type X Y Z
|
||||||
|
---------------------------------------------------------------------
|
||||||
|
1 8 0 0.000000 0.000000 0.000000
|
||||||
|
---------------------------------------------------------------------
|
||||||
|
Stoichiometry O(3)
|
||||||
|
Framework group OH[O(O)]
|
||||||
|
Deg. of freedom 0
|
||||||
|
Full point group OH NOp 48
|
||||||
|
Largest Abelian subgroup D2H NOp 8
|
||||||
|
Largest concise Abelian subgroup C1 NOp 1
|
||||||
|
Standard orientation:
|
||||||
|
---------------------------------------------------------------------
|
||||||
|
Center Atomic Atomic Coordinates (Angstroms)
|
||||||
|
Number Number Type X Y Z
|
||||||
|
---------------------------------------------------------------------
|
||||||
|
1 8 0 0.000000 0.000000 0.000000
|
||||||
|
---------------------------------------------------------------------
|
||||||
|
Leave Link 202 at Wed Mar 27 11:19:25 2019, MaxMem= 33554432 cpu: 0.0
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
|
||||||
|
Standard basis: CC-pVDZ (5D, 7F)
|
||||||
|
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
|
||||||
|
Ernie: 2 primitive shells out of 22 were deleted.
|
||||||
|
AO basis set (Overlap normalization):
|
||||||
|
Atom O1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.1172000000D+05 0.7118644339D-03
|
||||||
|
0.1759000000D+04 0.5485201992D-02
|
||||||
|
0.4008000000D+03 0.2790992963D-01
|
||||||
|
0.1137000000D+03 0.1051332075D+00
|
||||||
|
0.3703000000D+02 0.2840024898D+00
|
||||||
|
0.1327000000D+02 0.4516739459D+00
|
||||||
|
0.5025000000D+01 0.2732081255D+00
|
||||||
|
Atom O1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.1172000000D+05 0.7690300460D-05
|
||||||
|
0.4008000000D+03 0.3134845790D-03
|
||||||
|
0.1137000000D+03 -0.2966148530D-02
|
||||||
|
0.3703000000D+02 -0.1087535430D-01
|
||||||
|
0.1327000000D+02 -0.1207538168D+00
|
||||||
|
0.5025000000D+01 -0.1062752639D+00
|
||||||
|
0.1013000000D+01 0.1095975478D+01
|
||||||
|
Atom O1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.3023000000D+00 0.1000000000D+01
|
||||||
|
Atom O1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.1770000000D+02 0.6267916628D-01
|
||||||
|
0.3854000000D+01 0.3335365659D+00
|
||||||
|
0.1046000000D+01 0.7412396416D+00
|
||||||
|
Atom O1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.2753000000D+00 0.1000000000D+01
|
||||||
|
Atom O1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.1185000000D+01 0.1000000000D+01
|
||||||
|
There are 6 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 2 symmetry adapted cartesian basis functions of B1U symmetry.
|
||||||
|
There are 2 symmetry adapted cartesian basis functions of B2U symmetry.
|
||||||
|
There are 2 symmetry adapted cartesian basis functions of B3U symmetry.
|
||||||
|
There are 5 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 2 symmetry adapted basis functions of B1U symmetry.
|
||||||
|
There are 2 symmetry adapted basis functions of B2U symmetry.
|
||||||
|
There are 2 symmetry adapted basis functions of B3U symmetry.
|
||||||
|
14 basis functions, 33 primitive gaussians, 15 cartesian basis functions
|
||||||
|
5 alpha electrons 3 beta electrons
|
||||||
|
nuclear repulsion energy 0.0000000000 Hartrees.
|
||||||
|
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
|
||||||
|
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
|
||||||
|
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
|
||||||
|
NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
|
||||||
|
Integral buffers will be 131072 words long.
|
||||||
|
Raffenetti 2 integral format.
|
||||||
|
Two-electron integral symmetry is turned on.
|
||||||
|
Leave Link 301 at Wed Mar 27 11:19:25 2019, MaxMem= 33554432 cpu: 0.1
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
|
||||||
|
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
|
||||||
|
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
|
||||||
|
One-electron integrals computed using PRISM.
|
||||||
|
NBasis= 14 RedAO= T EigKep= 5.84D-01 NBF= 5 1 1 1 0 2 2 2
|
||||||
|
NBsUse= 14 1.00D-06 EigRej= -1.00D+00 NBFU= 5 1 1 1 0 2 2 2
|
||||||
|
Leave Link 302 at Wed Mar 27 11:19:25 2019, MaxMem= 33554432 cpu: 0.2
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
|
||||||
|
DipDrv: MaxL=1.
|
||||||
|
Leave Link 303 at Wed Mar 27 11:19:25 2019, MaxMem= 33554432 cpu: 0.1
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
|
||||||
|
ExpMin= 2.75D-01 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
|
||||||
|
Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess.
|
||||||
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14
|
||||||
|
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
||||||
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
||||||
|
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
|
||||||
|
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
|
||||||
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||||||
|
Petite list used in FoFCou.
|
||||||
|
Harris En= -74.5907787606431
|
||||||
|
JPrj=0 DoOrth=F DoCkMO=F.
|
||||||
|
Initial guess orbital symmetries:
|
||||||
|
Occupied (A1G) (A1G) (T1U) (T1U) (T1U)
|
||||||
|
Virtual (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T2G) (T2G)
|
||||||
|
(T2G)
|
||||||
|
Leave Link 401 at Wed Mar 27 11:19:26 2019, MaxMem= 33554432 cpu: 0.2
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
|
||||||
|
Restricted open shell SCF:
|
||||||
|
Using DIIS extrapolation, IDIIS= 1040.
|
||||||
|
Integral symmetry usage will be decided dynamically.
|
||||||
|
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=855092.
|
||||||
|
IVT= 20457 IEndB= 20457 NGot= 33554432 MDV= 33530566
|
||||||
|
LenX= 33530566 LenY= 33529684
|
||||||
|
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= 105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||||||
|
Petite list used in FoFCou.
|
||||||
|
|
||||||
|
Cycle 1 Pass 1 IDiag 1:
|
||||||
|
Density matrix breaks symmetry, PCut= 1.00D-04
|
||||||
|
Density has only Abelian symmetry.
|
||||||
|
E= -74.7829191244388
|
||||||
|
DIIS: error= 6.44D-02 at cycle 1 NSaved= 1.
|
||||||
|
NSaved= 1 IEnMin= 1 EnMin= -74.7829191244388 IErMin= 1 ErrMin= 6.44D-02
|
||||||
|
ErrMax= 6.44D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-02 BMatP= 2.12D-02
|
||||||
|
IDIUse=3 WtCom= 3.56D-01 WtEn= 6.44D-01
|
||||||
|
Coeff-Com: 0.100D+01
|
||||||
|
Coeff-En: 0.100D+01
|
||||||
|
Coeff: 0.100D+01
|
||||||
|
Gap= 1.302 Goal= None Shift= 0.000
|
||||||
|
GapD= 1.302 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
|
||||||
|
RMSDP=4.89D-03 MaxDP=4.22D-02 OVMax= 1.26D-02
|
||||||
|
|
||||||
|
Cycle 2 Pass 1 IDiag 1:
|
||||||
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
||||||
|
Density has only Abelian symmetry.
|
||||||
|
E= -74.7869932800204 Delta-E= -0.004074155582 Rises=F Damp=F
|
||||||
|
DIIS: error= 9.24D-03 at cycle 2 NSaved= 2.
|
||||||
|
NSaved= 2 IEnMin= 2 EnMin= -74.7869932800204 IErMin= 2 ErrMin= 9.24D-03
|
||||||
|
ErrMax= 9.24D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.78D-04 BMatP= 2.12D-02
|
||||||
|
IDIUse=3 WtCom= 9.08D-01 WtEn= 9.24D-02
|
||||||
|
Coeff-Com: 0.831D-01 0.917D+00
|
||||||
|
Coeff-En: 0.000D+00 0.100D+01
|
||||||
|
Coeff: 0.755D-01 0.925D+00
|
||||||
|
Gap= 1.294 Goal= None Shift= 0.000
|
||||||
|
RMSDP=1.64D-03 MaxDP=1.29D-02 DE=-4.07D-03 OVMax= 3.14D-03
|
||||||
|
|
||||||
|
Cycle 3 Pass 1 IDiag 1:
|
||||||
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
||||||
|
Density has only Abelian symmetry.
|
||||||
|
E= -74.7874562606370 Delta-E= -0.000462980617 Rises=F Damp=F
|
||||||
|
DIIS: error= 2.94D-03 at cycle 3 NSaved= 3.
|
||||||
|
NSaved= 3 IEnMin= 3 EnMin= -74.7874562606370 IErMin= 3 ErrMin= 2.94D-03
|
||||||
|
ErrMax= 2.94D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.40D-05 BMatP= 6.78D-04
|
||||||
|
IDIUse=3 WtCom= 9.71D-01 WtEn= 2.94D-02
|
||||||
|
Coeff-Com: -0.191D-01 0.219D+00 0.801D+00
|
||||||
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
||||||
|
Coeff: -0.186D-01 0.212D+00 0.806D+00
|
||||||
|
Gap= 1.296 Goal= None Shift= 0.000
|
||||||
|
RMSDP=4.65D-04 MaxDP=4.33D-03 DE=-4.63D-04 OVMax= 1.27D-03
|
||||||
|
|
||||||
|
Cycle 4 Pass 1 IDiag 1:
|
||||||
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
||||||
|
Density has only Abelian symmetry.
|
||||||
|
E= -74.7875110986707 Delta-E= -0.000054838034 Rises=F Damp=F
|
||||||
|
DIIS: error= 4.66D-04 at cycle 4 NSaved= 4.
|
||||||
|
NSaved= 4 IEnMin= 4 EnMin= -74.7875110986707 IErMin= 4 ErrMin= 4.66D-04
|
||||||
|
ErrMax= 4.66D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-06 BMatP= 9.40D-05
|
||||||
|
IDIUse=3 WtCom= 9.95D-01 WtEn= 4.66D-03
|
||||||
|
Coeff-Com: 0.463D-02-0.948D-01-0.317D+00 0.141D+01
|
||||||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||||||
|
Coeff: 0.461D-02-0.943D-01-0.315D+00 0.141D+01
|
||||||
|
Gap= 1.295 Goal= None Shift= 0.000
|
||||||
|
RMSDP=1.14D-04 MaxDP=9.96D-04 DE=-5.48D-05 OVMax= 1.68D-04
|
||||||
|
|
||||||
|
Cycle 5 Pass 1 IDiag 1:
|
||||||
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
||||||
|
Density has only Abelian symmetry.
|
||||||
|
E= -74.7875130745805 Delta-E= -0.000001975910 Rises=F Damp=F
|
||||||
|
DIIS: error= 2.57D-06 at cycle 5 NSaved= 5.
|
||||||
|
NSaved= 5 IEnMin= 5 EnMin= -74.7875130745805 IErMin= 5 ErrMin= 2.57D-06
|
||||||
|
ErrMax= 2.57D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.32D-11 BMatP= 1.30D-06
|
||||||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||||
|
Coeff-Com: -0.713D-03 0.149D-01 0.493D-01-0.222D+00 0.116D+01
|
||||||
|
Coeff: -0.713D-03 0.149D-01 0.493D-01-0.222D+00 0.116D+01
|
||||||
|
Gap= 1.295 Goal= None Shift= 0.000
|
||||||
|
RMSDP=5.15D-07 MaxDP=4.29D-06 DE=-1.98D-06 OVMax= 1.33D-06
|
||||||
|
|
||||||
|
Cycle 6 Pass 1 IDiag 1:
|
||||||
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
||||||
|
Density has only Abelian symmetry.
|
||||||
|
E= -74.7875130746427 Delta-E= -0.000000000062 Rises=F Damp=F
|
||||||
|
DIIS: error= 1.85D-07 at cycle 6 NSaved= 6.
|
||||||
|
NSaved= 6 IEnMin= 6 EnMin= -74.7875130746427 IErMin= 6 ErrMin= 1.85D-07
|
||||||
|
ErrMax= 1.85D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-13 BMatP= 8.32D-11
|
||||||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||||
|
Coeff-Com: 0.118D-03-0.248D-02-0.818D-02 0.370D-01-0.192D+00 0.117D+01
|
||||||
|
Coeff: 0.118D-03-0.248D-02-0.818D-02 0.370D-01-0.192D+00 0.117D+01
|
||||||
|
Gap= 1.295 Goal= None Shift= 0.000
|
||||||
|
RMSDP=3.12D-08 MaxDP=3.01D-07 DE=-6.22D-11 OVMax= 1.71D-07
|
||||||
|
|
||||||
|
Cycle 7 Pass 1 IDiag 1:
|
||||||
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
||||||
|
Density has only Abelian symmetry.
|
||||||
|
E= -74.7875130746428 Delta-E= 0.000000000000 Rises=F Damp=F
|
||||||
|
DIIS: error= 1.39D-08 at cycle 7 NSaved= 7.
|
||||||
|
NSaved= 7 IEnMin= 7 EnMin= -74.7875130746428 IErMin= 7 ErrMin= 1.39D-08
|
||||||
|
ErrMax= 1.39D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-15 BMatP= 1.95D-13
|
||||||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||||
|
Coeff-Com: -0.172D-05 0.400D-04 0.126D-03-0.580D-03 0.117D-02-0.553D-01
|
||||||
|
Coeff-Com: 0.105D+01
|
||||||
|
Coeff: -0.172D-05 0.400D-04 0.126D-03-0.580D-03 0.117D-02-0.553D-01
|
||||||
|
Coeff: 0.105D+01
|
||||||
|
Gap= 1.295 Goal= None Shift= 0.000
|
||||||
|
RMSDP=2.57D-09 MaxDP=2.37D-08 DE=-8.53D-14 OVMax= 5.30D-09
|
||||||
|
|
||||||
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
||||||
|
Density has only Abelian symmetry.
|
||||||
|
SCF Done: E(ROHF) = -74.7875130746 A.U. after 7 cycles
|
||||||
|
NFock= 7 Conv=0.26D-08 -V/T= 1.9999
|
||||||
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0000 S= 1.0000
|
||||||
|
<L.S>= 0.000000000000E+00
|
||||||
|
KE= 7.479160320690D+01 PE=-1.780637474974D+02 EE= 2.848463121582D+01
|
||||||
|
Annihilation of the first spin contaminant:
|
||||||
|
S**2 before annihilation 2.0000, after 2.0000
|
||||||
|
Leave Link 502 at Wed Mar 27 11:19:26 2019, MaxMem= 33554432 cpu: 0.2
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
||||||
|
Windowed orbitals will be sorted by symmetry type.
|
||||||
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
||||||
|
Density has only Abelian symmetry.
|
||||||
|
GenMOA: NOpAll= 48 NOp2=8 NOpUse= 8 JSym2X=1
|
||||||
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
||||||
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
||||||
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
||||||
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
||||||
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
||||||
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||||||
|
Petite list used in FoFCou.
|
||||||
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0000 S= 1.0000
|
||||||
|
ExpMin= 2.75D-01 ExpMax= 1.17D+04 ExpMxC= 4.01D+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 4.69D-05
|
||||||
|
Largest core mixing into a valence orbital is 1.27D-05
|
||||||
|
Largest valence mixing into a core orbital is 8.95D-05
|
||||||
|
Largest core mixing into a valence orbital is 5.53D-05
|
||||||
|
Range of M.O.s used for correlation: 2 14
|
||||||
|
NBasis= 14 NAE= 5 NBE= 3 NFC= 1 NFV= 0
|
||||||
|
NROrb= 13 NOA= 4 NOB= 2 NVA= 9 NVB= 11
|
||||||
|
Singles contribution to E2= -0.3350905517D-02
|
||||||
|
Leave Link 801 at Wed Mar 27 11:19:26 2019, MaxMem= 33554432 cpu: 0.2
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
||||||
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
||||||
|
Semi-Direct transformation.
|
||||||
|
ModeAB= 2 MOrb= 4 LenV= 33387710
|
||||||
|
LASXX= 405 LTotXX= 405 LenRXX= 405
|
||||||
|
LTotAB= 598 MaxLAS= 6240 LenRXY= 6240
|
||||||
|
NonZer= 7332 LenScr= 720896 LnRSAI= 0
|
||||||
|
LnScr1= 0 LExtra= 0 Total= 727541
|
||||||
|
MaxDsk= -1 SrtSym= F ITran= 4
|
||||||
|
DoSDTr: NPSUse= 1
|
||||||
|
JobTyp=1 Pass 1: I= 1 to 4.
|
||||||
|
(rs|ai) integrals will be sorted in core.
|
||||||
|
Complete sort for first half transformation.
|
||||||
|
First half transformation complete.
|
||||||
|
Complete sort for second half transformation.
|
||||||
|
Second half transformation complete.
|
||||||
|
ModeAB= 2 MOrb= 2 LenV= 33387710
|
||||||
|
LASXX= 233 LTotXX= 233 LenRXX= 3120
|
||||||
|
LTotAB= 165 MaxLAS= 3120 LenRXY= 165
|
||||||
|
NonZer= 3666 LenScr= 720896 LnRSAI= 0
|
||||||
|
LnScr1= 0 LExtra= 0 Total= 724181
|
||||||
|
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 = 0.4936090541D-02 E2= -0.2302590206D-01
|
||||||
|
alpha-beta T2 = 0.1653934462D-01 E2= -0.7698836350D-01
|
||||||
|
beta-beta T2 = 0.7087546152D-03 E2= -0.3227851291D-02
|
||||||
|
ANorm= 0.1011527158D+01
|
||||||
|
E2 = -0.1065930224D+00 EUMP2 = -0.74894106097005D+02
|
||||||
|
(S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01
|
||||||
|
E(PUHF)= -0.74787513075D+02 E(PMP2)= -0.74894106097D+02
|
||||||
|
Leave Link 804 at Wed Mar 27 11:19:27 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=828711.
|
||||||
|
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= 105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||||||
|
Petite list used in FoFCou.
|
||||||
|
CCSD(T)
|
||||||
|
=======
|
||||||
|
Iterations= 50 Convergence= 0.100D-06
|
||||||
|
Iteration Nr. 1
|
||||||
|
**********************
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||||||
|
NAB= 8 NAA= 6 NBB= 1.
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||||||
|
NAB= 8 NAA= 6 NBB= 1.
|
||||||
|
MP4(R+Q)= 0.14467316D-01
|
||||||
|
Maximum subspace dimension= 5
|
||||||
|
Norm of the A-vectors is 5.6921483D-03 conv= 1.00D-05.
|
||||||
|
RLE energy= -0.1055707621
|
||||||
|
E3= -0.13421150D-01 EROMP3= -0.74907527247D+02
|
||||||
|
E4(SDQ)= -0.13699581D-02 ROMP4(SDQ)= -0.74908897205D+02
|
||||||
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
||||||
|
DE(Corr)= -0.10555993 E(Corr)= -74.893073010
|
||||||
|
NORM(A)= 0.10112883D+01
|
||||||
|
Iteration Nr. 2
|
||||||
|
**********************
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||||||
|
NAB= 8 NAA= 6 NBB= 1.
|
||||||
|
Norm of the A-vectors is 7.4944961D-02 conv= 1.00D-05.
|
||||||
|
RLE energy= -0.1064737714
|
||||||
|
DE(Corr)= -0.11881993 E(CORR)= -74.906333008 Delta=-1.33D-02
|
||||||
|
NORM(A)= 0.10114857D+01
|
||||||
|
Iteration Nr. 3
|
||||||
|
**********************
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||||||
|
NAB= 8 NAA= 6 NBB= 1.
|
||||||
|
Norm of the A-vectors is 7.0956872D-02 conv= 1.00D-05.
|
||||||
|
RLE energy= -0.1148352287
|
||||||
|
DE(Corr)= -0.11896264 E(CORR)= -74.906475719 Delta=-1.43D-04
|
||||||
|
NORM(A)= 0.10135000D+01
|
||||||
|
Iteration Nr. 4
|
||||||
|
**********************
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||||||
|
NAB= 8 NAA= 6 NBB= 1.
|
||||||
|
Norm of the A-vectors is 3.2272677D-02 conv= 1.00D-05.
|
||||||
|
RLE energy= -0.1219776253
|
||||||
|
DE(Corr)= -0.12041341 E(CORR)= -74.907926481 Delta=-1.45D-03
|
||||||
|
NORM(A)= 0.10154811D+01
|
||||||
|
Iteration Nr. 5
|
||||||
|
**********************
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||||||
|
NAB= 8 NAA= 6 NBB= 1.
|
||||||
|
Norm of the A-vectors is 1.9941881D-03 conv= 1.00D-05.
|
||||||
|
RLE energy= -0.1220010065
|
||||||
|
DE(Corr)= -0.12166467 E(CORR)= -74.909177741 Delta=-1.25D-03
|
||||||
|
NORM(A)= 0.10154960D+01
|
||||||
|
Iteration Nr. 6
|
||||||
|
**********************
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||||||
|
NAB= 8 NAA= 6 NBB= 1.
|
||||||
|
Norm of the A-vectors is 1.8301123D-03 conv= 1.00D-05.
|
||||||
|
RLE energy= -0.1216067080
|
||||||
|
DE(Corr)= -0.12167310 E(CORR)= -74.909186170 Delta=-8.43D-06
|
||||||
|
NORM(A)= 0.10153816D+01
|
||||||
|
Iteration Nr. 7
|
||||||
|
**********************
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||||||
|
NAB= 8 NAA= 6 NBB= 1.
|
||||||
|
Norm of the A-vectors is 2.0664200D-05 conv= 1.00D-05.
|
||||||
|
RLE energy= -0.1216054968
|
||||||
|
DE(Corr)= -0.12160578 E(CORR)= -74.909118852 Delta= 6.73D-05
|
||||||
|
NORM(A)= 0.10153811D+01
|
||||||
|
Iteration Nr. 8
|
||||||
|
**********************
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||||||
|
NAB= 8 NAA= 6 NBB= 1.
|
||||||
|
Norm of the A-vectors is 3.9745401D-06 conv= 1.00D-05.
|
||||||
|
RLE energy= -0.1216055297
|
||||||
|
DE(Corr)= -0.12160553 E(CORR)= -74.909118608 Delta= 2.44D-07
|
||||||
|
NORM(A)= 0.10153811D+01
|
||||||
|
Iteration Nr. 9
|
||||||
|
**********************
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||||||
|
NAB= 8 NAA= 6 NBB= 1.
|
||||||
|
Norm of the A-vectors is 6.8888348D-07 conv= 1.00D-05.
|
||||||
|
RLE energy= -0.1216055466
|
||||||
|
DE(Corr)= -0.12160554 E(CORR)= -74.909118619 Delta=-1.02D-08
|
||||||
|
NORM(A)= 0.10153811D+01
|
||||||
|
CI/CC converged in 9 iterations to DelEn=-1.02D-08 Conv= 1.00D-07 ErrA1= 6.89D-07 Conv= 1.00D-05
|
||||||
|
Largest amplitude= 5.43D-02
|
||||||
|
Time for triples= 2.28 seconds.
|
||||||
|
T4(CCSD)= -0.78028988D-03
|
||||||
|
T5(CCSD)= 0.87887713D-05
|
||||||
|
CCSD(T)= -0.74909890120D+02
|
||||||
|
Discarding MO integrals.
|
||||||
|
Leave Link 913 at Wed Mar 27 11:19:37 2019, MaxMem= 33554432 cpu: 5.8
|
||||||
|
(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) (?A) (?A) (?A)
|
||||||
|
Virtual (?A) (?A) (?A) (A1G) (EG) (T2G) (T2G) (T2G) (EG)
|
||||||
|
Unable to determine electronic state: an orbital has unidentified symmetry.
|
||||||
|
Alpha occ. eigenvalues -- -20.70116 -1.39794 -0.69087 -0.69087 -0.59745
|
||||||
|
Alpha virt. eigenvalues -- 1.06789 1.06789 1.13064 1.32856 2.76919
|
||||||
|
Alpha virt. eigenvalues -- 2.76919 2.83316 2.83316 2.85441
|
||||||
|
Molecular Orbital Coefficients:
|
||||||
|
1 2 3 4 5
|
||||||
|
(A1G)--O (A1G)--O O O O
|
||||||
|
Eigenvalues -- -20.70116 -1.39794 -0.69087 -0.69087 -0.59745
|
||||||
|
1 1 O 1S 0.99738 -0.22961 0.00000 0.00000 0.00000
|
||||||
|
2 2S 0.01378 0.50848 0.00000 0.00000 0.00000
|
||||||
|
3 3S -0.00296 0.57285 0.00000 0.00000 0.00000
|
||||||
|
4 4PX 0.00000 0.00000 0.00000 0.00000 0.70289
|
||||||
|
5 4PY 0.00000 0.00000 0.67009 0.00000 0.00000
|
||||||
|
6 4PZ 0.00000 0.00000 0.00000 0.70289 0.00000
|
||||||
|
7 5PX 0.00000 0.00000 0.00000 0.00000 0.44145
|
||||||
|
8 5PY 0.00000 0.00000 0.47884 0.00000 0.00000
|
||||||
|
9 5PZ 0.00000 0.00000 0.00000 0.44145 0.00000
|
||||||
|
10 6D 0 -0.00016 -0.00074 0.00000 0.00000 0.00000
|
||||||
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
13 6D+2 -0.00029 -0.00129 0.00000 0.00000 0.00000
|
||||||
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
6 7 8 9 10
|
||||||
|
V V V (A1G)--V (EG)--V
|
||||||
|
Eigenvalues -- 1.06789 1.06789 1.13064 1.32856 2.76919
|
||||||
|
1 1 O 1S 0.00000 0.00000 0.00000 -0.07759 0.00000
|
||||||
|
2 2S 0.00000 0.00000 0.00000 1.57311 0.00000
|
||||||
|
3 3S 0.00000 0.00000 0.00000 -1.53537 0.00000
|
||||||
|
4 4PX 0.00000 -0.91736 0.00000 0.00000 0.00000
|
||||||
|
5 4PY 0.00000 0.00000 -0.94158 0.00000 0.00000
|
||||||
|
6 4PZ -0.91736 0.00000 0.00000 0.00000 0.00000
|
||||||
|
7 5PX 0.00000 1.06805 0.00000 0.00000 0.00000
|
||||||
|
8 5PY 0.00000 0.00000 1.05181 0.00000 0.00000
|
||||||
|
9 5PZ 1.06805 0.00000 0.00000 0.00000 0.00000
|
||||||
|
10 6D 0 0.00000 0.00000 0.00000 0.00193 0.86603
|
||||||
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
13 6D+2 0.00000 0.00000 0.00000 0.00334 -0.50000
|
||||||
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
11 12 13 14
|
||||||
|
(T2G)--V (T2G)--V (T2G)--V (EG)--V
|
||||||
|
Eigenvalues -- 2.76919 2.83316 2.83316 2.85441
|
||||||
|
1 1 O 1S 0.00000 0.00000 0.00000 0.00029
|
||||||
|
2 2S 0.00000 0.00000 0.00000 -0.00530
|
||||||
|
3 3S 0.00000 0.00000 0.00000 0.00677
|
||||||
|
4 4PX 0.00000 0.00000 0.00000 0.00000
|
||||||
|
5 4PY 0.00000 0.00000 0.00000 0.00000
|
||||||
|
6 4PZ 0.00000 0.00000 0.00000 0.00000
|
||||||
|
7 5PX 0.00000 0.00000 0.00000 0.00000
|
||||||
|
8 5PY 0.00000 0.00000 0.00000 0.00000
|
||||||
|
9 5PZ 0.00000 0.00000 0.00000 0.00000
|
||||||
|
10 6D 0 0.00000 0.00000 0.00000 0.50000
|
||||||
|
11 6D+1 1.00000 0.00000 0.00000 0.00000
|
||||||
|
12 6D-1 0.00000 1.00000 0.00000 0.00000
|
||||||
|
13 6D+2 0.00000 0.00000 0.00000 0.86602
|
||||||
|
14 6D-2 0.00000 0.00000 1.00000 0.00000
|
||||||
|
Alpha Density Matrix:
|
||||||
|
1 2 3 4 5
|
||||||
|
1 1 O 1S 1.04748
|
||||||
|
2 2S -0.10301 0.25874
|
||||||
|
3 3S -0.13448 0.29124 0.32816
|
||||||
|
4 4PX 0.00000 0.00000 0.00000 0.49405
|
||||||
|
5 4PY 0.00000 0.00000 0.00000 0.00000 0.44902
|
||||||
|
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
7 5PX 0.00000 0.00000 0.00000 0.31029 0.00000
|
||||||
|
8 5PY 0.00000 0.00000 0.00000 0.00000 0.32087
|
||||||
|
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
10 6D 0 0.00001 -0.00038 -0.00043 0.00000 0.00000
|
||||||
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
13 6D+2 0.00001 -0.00066 -0.00074 0.00000 0.00000
|
||||||
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
6 7 8 9 10
|
||||||
|
6 4PZ 0.49405
|
||||||
|
7 5PX 0.00000 0.19487
|
||||||
|
8 5PY 0.00000 0.00000 0.22929
|
||||||
|
9 5PZ 0.31029 0.00000 0.00000 0.19487
|
||||||
|
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
11 12 13 14
|
||||||
|
11 6D+1 0.00000
|
||||||
|
12 6D-1 0.00000 0.00000
|
||||||
|
13 6D+2 0.00000 0.00000 0.00000
|
||||||
|
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
||||||
|
Beta Density Matrix:
|
||||||
|
1 2 3 4 5
|
||||||
|
1 1 O 1S 1.04748
|
||||||
|
2 2S -0.10301 0.25874
|
||||||
|
3 3S -0.13448 0.29124 0.32816
|
||||||
|
4 4PX 0.00000 0.00000 0.00000 0.00000
|
||||||
|
5 4PY 0.00000 0.00000 0.00000 0.00000 0.44902
|
||||||
|
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
8 5PY 0.00000 0.00000 0.00000 0.00000 0.32087
|
||||||
|
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
10 6D 0 0.00001 -0.00038 -0.00043 0.00000 0.00000
|
||||||
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
13 6D+2 0.00001 -0.00066 -0.00074 0.00000 0.00000
|
||||||
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
6 7 8 9 10
|
||||||
|
6 4PZ 0.00000
|
||||||
|
7 5PX 0.00000 0.00000
|
||||||
|
8 5PY 0.00000 0.00000 0.22929
|
||||||
|
9 5PZ 0.00000 0.00000 0.00000 0.00000
|
||||||
|
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
11 12 13 14
|
||||||
|
11 6D+1 0.00000
|
||||||
|
12 6D-1 0.00000 0.00000
|
||||||
|
13 6D+2 0.00000 0.00000 0.00000
|
||||||
|
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
||||||
|
Full Mulliken population analysis:
|
||||||
|
1 2 3 4 5
|
||||||
|
1 1 O 1S 2.09496
|
||||||
|
2 2S -0.04639 0.51747
|
||||||
|
3 3S -0.04944 0.46145 0.65632
|
||||||
|
4 4PX 0.00000 0.00000 0.00000 0.49405
|
||||||
|
5 4PY 0.00000 0.00000 0.00000 0.00000 0.89805
|
||||||
|
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
7 5PX 0.00000 0.00000 0.00000 0.15554 0.00000
|
||||||
|
8 5PY 0.00000 0.00000 0.00000 0.00000 0.32169
|
||||||
|
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
6 7 8 9 10
|
||||||
|
6 4PZ 0.49405
|
||||||
|
7 5PX 0.00000 0.19487
|
||||||
|
8 5PY 0.00000 0.00000 0.45858
|
||||||
|
9 5PZ 0.15554 0.00000 0.00000 0.19487
|
||||||
|
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
11 12 13 14
|
||||||
|
11 6D+1 0.00000
|
||||||
|
12 6D-1 0.00000 0.00000
|
||||||
|
13 6D+2 0.00000 0.00000 0.00000
|
||||||
|
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
||||||
|
Gross orbital populations:
|
||||||
|
Total Alpha Beta Spin
|
||||||
|
1 1 O 1S 1.99913 0.99957 0.99957 0.00000
|
||||||
|
2 2S 0.93253 0.46627 0.46627 0.00000
|
||||||
|
3 3S 1.06833 0.53416 0.53416 0.00000
|
||||||
|
4 4PX 0.64959 0.64959 0.00000 0.64959
|
||||||
|
5 4PY 1.21973 0.60987 0.60987 0.00000
|
||||||
|
6 4PZ 0.64959 0.64959 0.00000 0.64959
|
||||||
|
7 5PX 0.35041 0.35041 0.00000 0.35041
|
||||||
|
8 5PY 0.78027 0.39013 0.39013 0.00000
|
||||||
|
9 5PZ 0.35041 0.35041 0.00000 0.35041
|
||||||
|
10 6D 0 0.00000 0.00000 0.00000 0.00000
|
||||||
|
11 6D+1 0.00000 0.00000 0.00000 0.00000
|
||||||
|
12 6D-1 0.00000 0.00000 0.00000 0.00000
|
||||||
|
13 6D+2 0.00000 0.00000 0.00000 0.00000
|
||||||
|
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
||||||
|
Condensed to atoms (all electrons):
|
||||||
|
1
|
||||||
|
1 O 8.000000
|
||||||
|
Atomic-Atomic Spin Densities.
|
||||||
|
1
|
||||||
|
1 O 2.000000
|
||||||
|
Mulliken charges and spin densities:
|
||||||
|
1 2
|
||||||
|
1 O 0.000000 2.000000
|
||||||
|
Sum of Mulliken charges = 0.00000 2.00000
|
||||||
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
||||||
|
1 2
|
||||||
|
1 O 0.000000 2.000000
|
||||||
|
Electronic spatial extent (au): <R**2>= 10.8967
|
||||||
|
Charge= 0.0000 electrons
|
||||||
|
Dipole moment (field-independent basis, Debye):
|
||||||
|
X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000
|
||||||
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
||||||
|
XX= -4.5041 YY= -5.6483 ZZ= -4.5041
|
||||||
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||||||
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
||||||
|
XX= 0.3814 YY= -0.7628 ZZ= 0.3814
|
||||||
|
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= -2.7404 YYYY= -3.9814 ZZZZ= -2.7404 XXXY= 0.0000
|
||||||
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
||||||
|
ZZZY= 0.0000 XXYY= -1.1203 XXZZ= -0.9135 YYZZ= -1.1203
|
||||||
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
||||||
|
N-N= 0.000000000000D+00 E-N=-1.780637476565D+02 KE= 7.479160320690D+01
|
||||||
|
Symmetry AG KE= 6.464131927986D+01
|
||||||
|
Symmetry B1G KE= 1.081951124988D-37
|
||||||
|
Symmetry B2G KE=-9.950995787064D-54
|
||||||
|
Symmetry B3G KE= 1.081951124988D-37
|
||||||
|
Symmetry AU KE= 0.000000000000D+00
|
||||||
|
Symmetry B1U KE= 2.617188198384D+00
|
||||||
|
Symmetry B2U KE= 4.915907530271D+00
|
||||||
|
Symmetry B3U KE= 2.617188198384D+00
|
||||||
|
Orbital energies and kinetic energies (alpha):
|
||||||
|
1 2
|
||||||
|
1 (A1G)--O -20.701163 29.225175
|
||||||
|
2 (A1G)--O -1.397942 3.095484
|
||||||
|
3 O -0.690871 2.457954
|
||||||
|
4 O -0.690871 2.617188
|
||||||
|
5 O -0.597451 2.617188
|
||||||
|
6 V 1.067888 3.330893
|
||||||
|
7 V 1.067888 3.330893
|
||||||
|
8 V 1.130644 3.490127
|
||||||
|
9 (A1G)--V 1.328560 3.953355
|
||||||
|
10 (EG)--V 2.769190 4.147500
|
||||||
|
11 (T2G)--V 2.769190 4.147500
|
||||||
|
12 (T2G)--V 2.833163 4.147500
|
||||||
|
13 (T2G)--V 2.833163 4.147500
|
||||||
|
14 (EG)--V 2.854412 4.147474
|
||||||
|
Total kinetic energy from orbitals= 8.002597960367D+01
|
||||||
|
Isotropic Fermi Contact Couplings
|
||||||
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
||||||
|
1 O(17) 0.00000 0.00000 0.00000 0.00000
|
||||||
|
--------------------------------------------------------
|
||||||
|
Center ---- Spin Dipole Couplings ----
|
||||||
|
3XX-RR 3YY-RR 3ZZ-RR
|
||||||
|
--------------------------------------------------------
|
||||||
|
1 Atom 1.956213 -3.912426 1.956213
|
||||||
|
--------------------------------------------------------
|
||||||
|
XY XZ YZ
|
||||||
|
--------------------------------------------------------
|
||||||
|
1 Atom 0.000000 0.000000 0.000000
|
||||||
|
--------------------------------------------------------
|
||||||
|
|
||||||
|
|
||||||
|
---------------------------------------------------------------------------------
|
||||||
|
Anisotropic Spin Dipole Couplings in Principal Axis System
|
||||||
|
---------------------------------------------------------------------------------
|
||||||
|
|
||||||
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
||||||
|
|
||||||
|
Baa -3.9124 283.100 101.017 94.432 0.0000 1.0000 0.0000
|
||||||
|
1 O(17) Bbb 1.9562 -141.550 -50.509 -47.216 1.0000 0.0000 0.0000
|
||||||
|
Bcc 1.9562 -141.550 -50.509 -47.216 0.0000 0.0000 1.0000
|
||||||
|
|
||||||
|
|
||||||
|
---------------------------------------------------------------------------------
|
||||||
|
|
||||||
|
No NMR shielding tensors so no spin-rotation constants.
|
||||||
|
Leave Link 601 at Wed Mar 27 11:19:37 2019, MaxMem= 33554432 cpu: 0.3
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
||||||
|
1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\O1(3)\LOOS\27-Mar-2019\0
|
||||||
|
\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,3\O\\Version=ES64L-G09R
|
||||||
|
evD.01\HF=-74.7875131\MP2=-74.8941061\MP3=-74.9075272\PUHF=-74.7875131
|
||||||
|
\PMP2-0=-74.8941061\MP4SDQ=-74.9088972\CCSD=-74.9091186\CCSD(T)=-74.90
|
||||||
|
98901\RMSD=2.567e-09\PG=OH [O(O1)]\\@
|
||||||
|
|
||||||
|
|
||||||
|
JUST WHEN YOU THINK YOU'VE GOT THE WORLD ON A STRING,
|
||||||
|
YOU FIND OUT IT'S YOUR LEASH.
|
||||||
|
Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds.
|
||||||
|
File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1
|
||||||
|
Normal termination of Gaussian 09 at Wed Mar 27 11:19:38 2019.
|
2
G09/Large_core/Atoms/vdz/P.g09_zmat
Normal file
2
G09/Large_core/Atoms/vdz/P.g09_zmat
Normal file
@ -0,0 +1,2 @@
|
|||||||
|
0,4
|
||||||
|
P
|
8
G09/Large_core/Atoms/vdz/P.inp
Normal file
8
G09/Large_core/Atoms/vdz/P.inp
Normal file
@ -0,0 +1,8 @@
|
|||||||
|
#p ROCCSD(T) cc-pVDZ pop=full gfprint
|
||||||
|
|
||||||
|
G2
|
||||||
|
|
||||||
|
0,4
|
||||||
|
P
|
||||||
|
|
||||||
|
|
893
G09/Large_core/Atoms/vdz/P.out
Normal file
893
G09/Large_core/Atoms/vdz/P.out
Normal file
@ -0,0 +1,893 @@
|
|||||||
|
Entering Gaussian System, Link 0=g09
|
||||||
|
Input=P.inp
|
||||||
|
Output=P.out
|
||||||
|
Initial command:
|
||||||
|
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41712/Gau-1696.inp" -scrdir="/mnt/beegfs/tmpdir/41712/"
|
||||||
|
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 1697.
|
||||||
|
|
||||||
|
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
|
||||||
|
27-Mar-2019
|
||||||
|
******************************************
|
||||||
|
-------------------------------------
|
||||||
|
#p ROCCSD(T) cc-pVDZ pop=full gfprint
|
||||||
|
-------------------------------------
|
||||||
|
1/38=1/1;
|
||||||
|
2/12=2,17=6,18=5,40=1/2;
|
||||||
|
3/5=16,11=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=1/1,4;
|
||||||
|
9/5=7,14=2/13;
|
||||||
|
6/7=3/1;
|
||||||
|
99/5=1,9=1/99;
|
||||||
|
Leave Link 1 at Wed Mar 27 11:19:38 2019, MaxMem= 0 cpu: 0.1
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
|
||||||
|
--
|
||||||
|
G2
|
||||||
|
--
|
||||||
|
Symbolic Z-matrix:
|
||||||
|
Charge = 0 Multiplicity = 4
|
||||||
|
P
|
||||||
|
|
||||||
|
NAtoms= 1 NQM= 1 NQMF= 0 NMMI= 0 NMMIF= 0
|
||||||
|
NMic= 0 NMicF= 0.
|
||||||
|
Isotopes and Nuclear Properties:
|
||||||
|
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
|
||||||
|
in nuclear magnetons)
|
||||||
|
|
||||||
|
Atom 1
|
||||||
|
IAtWgt= 31
|
||||||
|
AtmWgt= 30.9737634
|
||||||
|
NucSpn= 1
|
||||||
|
AtZEff= 0.0000000
|
||||||
|
NQMom= 0.0000000
|
||||||
|
NMagM= 1.1316000
|
||||||
|
AtZNuc= 15.0000000
|
||||||
|
Leave Link 101 at Wed Mar 27 11:19:38 2019, MaxMem= 33554432 cpu: 0.2
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
|
||||||
|
Input orientation:
|
||||||
|
---------------------------------------------------------------------
|
||||||
|
Center Atomic Atomic Coordinates (Angstroms)
|
||||||
|
Number Number Type X Y Z
|
||||||
|
---------------------------------------------------------------------
|
||||||
|
1 15 0 0.000000 0.000000 0.000000
|
||||||
|
---------------------------------------------------------------------
|
||||||
|
Stoichiometry P(4)
|
||||||
|
Framework group OH[O(P)]
|
||||||
|
Deg. of freedom 0
|
||||||
|
Full point group OH NOp 48
|
||||||
|
Largest Abelian subgroup D2H NOp 8
|
||||||
|
Largest concise Abelian subgroup C1 NOp 1
|
||||||
|
Standard orientation:
|
||||||
|
---------------------------------------------------------------------
|
||||||
|
Center Atomic Atomic Coordinates (Angstroms)
|
||||||
|
Number Number Type X Y Z
|
||||||
|
---------------------------------------------------------------------
|
||||||
|
1 15 0 0.000000 0.000000 0.000000
|
||||||
|
---------------------------------------------------------------------
|
||||||
|
Leave Link 202 at Wed Mar 27 11:19:38 2019, MaxMem= 33554432 cpu: 0.0
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
|
||||||
|
Standard basis: CC-pVDZ (5D, 7F)
|
||||||
|
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
|
||||||
|
Ernie: 10 primitive shells out of 50 were deleted.
|
||||||
|
AO basis set (Overlap normalization):
|
||||||
|
Atom P1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.9484000000D+05 0.2552359878D-03
|
||||||
|
0.1422000000D+05 0.1979823882D-02
|
||||||
|
0.3236000000D+04 0.1026485203D-01
|
||||||
|
0.9171000000D+03 0.4143747364D-01
|
||||||
|
0.2995000000D+03 0.1318300687D+00
|
||||||
|
0.1081000000D+03 0.3082722231D+00
|
||||||
|
0.4218000000D+02 0.4198812898D+00
|
||||||
|
0.1728000000D+02 0.2224305272D+00
|
||||||
|
0.4858000000D+01 0.1841567602D-01
|
||||||
|
Atom P1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.3236000000D+04 -0.5968380732D-04
|
||||||
|
0.9171000000D+03 -0.1893137803D-03
|
||||||
|
0.2995000000D+03 -0.3531267320D-02
|
||||||
|
0.1081000000D+03 -0.1578691497D-01
|
||||||
|
0.4218000000D+02 -0.8178538072D-01
|
||||||
|
0.1728000000D+02 -0.5315517357D-01
|
||||||
|
0.4858000000D+01 0.5091508541D+00
|
||||||
|
0.1818000000D+01 0.5935962500D+00
|
||||||
|
Atom P1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.3236000000D+04 -0.4939578343D-05
|
||||||
|
0.9171000000D+03 0.1847442598D-04
|
||||||
|
0.1081000000D+03 0.1007488212D-02
|
||||||
|
0.4218000000D+02 0.3104108700D-02
|
||||||
|
0.1728000000D+02 0.7609426376D-02
|
||||||
|
0.4858000000D+01 -0.9223370252D-01
|
||||||
|
0.1818000000D+01 -0.3856048195D+00
|
||||||
|
0.3372000000D+00 0.1196823700D+01
|
||||||
|
Atom P1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.1232000000D+00 0.1000000000D+01
|
||||||
|
Atom P1 Shell 5 P 6 bf 5 - 7 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.3705000000D+03 0.3971948121D-02
|
||||||
|
0.8733000000D+02 0.3040942277D-01
|
||||||
|
0.2759000000D+02 0.1303107929D+00
|
||||||
|
0.1000000000D+02 0.3294093415D+00
|
||||||
|
0.3825000000D+01 0.4602762565D+00
|
||||||
|
0.1494000000D+01 0.2528480381D+00
|
||||||
|
Atom P1 Shell 6 P 6 bf 8 - 10 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.8733000000D+02 0.4203417805D-03
|
||||||
|
0.2759000000D+02 -0.2170318972D-02
|
||||||
|
0.1000000000D+02 0.4277732466D-04
|
||||||
|
0.3825000000D+01 -0.4223986262D-01
|
||||||
|
0.1494000000D+01 0.9232244981D-01
|
||||||
|
0.3921000000D+00 0.9549145721D+00
|
||||||
|
Atom P1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.1186000000D+00 0.1000000000D+01
|
||||||
|
Atom P1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.3730000000D+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, 71 primitive gaussians, 19 cartesian basis functions
|
||||||
|
9 alpha electrons 6 beta electrons
|
||||||
|
nuclear repulsion energy 0.0000000000 Hartrees.
|
||||||
|
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
|
||||||
|
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
|
||||||
|
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
|
||||||
|
NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
|
||||||
|
Integral buffers will be 131072 words long.
|
||||||
|
Raffenetti 2 integral format.
|
||||||
|
Two-electron integral symmetry is turned on.
|
||||||
|
Leave Link 301 at Wed Mar 27 11:19:38 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= 3.99D-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 Wed Mar 27 11:19:39 2019, MaxMem= 33554432 cpu: 0.2
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
|
||||||
|
DipDrv: MaxL=1.
|
||||||
|
Leave Link 303 at Wed Mar 27 11:19:39 2019, MaxMem= 33554432 cpu: 0.1
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
|
||||||
|
ExpMin= 1.19D-01 ExpMax= 9.48D+04 ExpMxC= 3.24D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
|
||||||
|
Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess.
|
||||||
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14
|
||||||
|
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
||||||
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
||||||
|
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
|
||||||
|
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
|
||||||
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||||||
|
Petite list used in FoFCou.
|
||||||
|
Harris En= -340.208137006352
|
||||||
|
JPrj=0 DoOrth=F DoCkMO=F.
|
||||||
|
Initial guess orbital symmetries:
|
||||||
|
Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U)
|
||||||
|
(T1U)
|
||||||
|
Virtual (A1G) (T1U) (T1U) (T1U) (EG) (EG) (T2G) (T2G)
|
||||||
|
(T2G)
|
||||||
|
The electronic state of the initial guess is 4-A1G.
|
||||||
|
Leave Link 401 at Wed Mar 27 11:19:39 2019, MaxMem= 33554432 cpu: 0.2
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
|
||||||
|
Restricted open shell SCF:
|
||||||
|
Using DIIS extrapolation, IDIIS= 1040.
|
||||||
|
Integral symmetry usage will be decided dynamically.
|
||||||
|
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=876837.
|
||||||
|
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= -340.701547148691
|
||||||
|
DIIS: error= 4.77D-02 at cycle 1 NSaved= 1.
|
||||||
|
NSaved= 1 IEnMin= 1 EnMin= -340.701547148691 IErMin= 1 ErrMin= 4.77D-02
|
||||||
|
ErrMax= 4.77D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-02 BMatP= 2.12D-02
|
||||||
|
IDIUse=3 WtCom= 5.23D-01 WtEn= 4.77D-01
|
||||||
|
Coeff-Com: 0.100D+01
|
||||||
|
Coeff-En: 0.100D+01
|
||||||
|
Coeff: 0.100D+01
|
||||||
|
Gap= 0.606 Goal= None Shift= 0.000
|
||||||
|
GapD= 0.606 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
|
||||||
|
RMSDP=5.01D-03 MaxDP=3.17D-02 OVMax= 0.00D+00
|
||||||
|
|
||||||
|
Cycle 2 Pass 1 IDiag 1:
|
||||||
|
E= -340.708877670215 Delta-E= -0.007330521525 Rises=F Damp=F
|
||||||
|
DIIS: error= 3.34D-03 at cycle 2 NSaved= 2.
|
||||||
|
NSaved= 2 IEnMin= 2 EnMin= -340.708877670215 IErMin= 2 ErrMin= 3.34D-03
|
||||||
|
ErrMax= 3.34D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-04 BMatP= 2.12D-02
|
||||||
|
IDIUse=3 WtCom= 9.67D-01 WtEn= 3.34D-02
|
||||||
|
Coeff-Com: 0.215D-01 0.978D+00
|
||||||
|
Coeff-En: 0.000D+00 0.100D+01
|
||||||
|
Coeff: 0.208D-01 0.979D+00
|
||||||
|
Gap= 0.609 Goal= None Shift= 0.000
|
||||||
|
RMSDP=1.28D-03 MaxDP=1.24D-02 DE=-7.33D-03 OVMax= 0.00D+00
|
||||||
|
|
||||||
|
Cycle 3 Pass 1 IDiag 1:
|
||||||
|
E= -340.709007886145 Delta-E= -0.000130215929 Rises=F Damp=F
|
||||||
|
DIIS: error= 5.27D-04 at cycle 3 NSaved= 3.
|
||||||
|
NSaved= 3 IEnMin= 3 EnMin= -340.709007886145 IErMin= 3 ErrMin= 5.27D-04
|
||||||
|
ErrMax= 5.27D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.40D-06 BMatP= 1.02D-04
|
||||||
|
IDIUse=3 WtCom= 9.95D-01 WtEn= 5.27D-03
|
||||||
|
Coeff-Com: -0.575D-02 0.125D+00 0.880D+00
|
||||||
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
||||||
|
Coeff: -0.572D-02 0.125D+00 0.881D+00
|
||||||
|
Gap= 0.610 Goal= None Shift= 0.000
|
||||||
|
RMSDP=2.15D-04 MaxDP=2.08D-03 DE=-1.30D-04 OVMax= 0.00D+00
|
||||||
|
|
||||||
|
Cycle 4 Pass 1 IDiag 1:
|
||||||
|
E= -340.709013836222 Delta-E= -0.000005950077 Rises=F Damp=F
|
||||||
|
DIIS: error= 1.06D-04 at cycle 4 NSaved= 4.
|
||||||
|
NSaved= 4 IEnMin= 4 EnMin= -340.709013836222 IErMin= 4 ErrMin= 1.06D-04
|
||||||
|
ErrMax= 1.06D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.96D-08 BMatP= 5.40D-06
|
||||||
|
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.06D-03
|
||||||
|
Coeff-Com: 0.756D-03-0.369D-01-0.154D+00 0.119D+01
|
||||||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||||||
|
Coeff: 0.755D-03-0.368D-01-0.154D+00 0.119D+01
|
||||||
|
Gap= 0.610 Goal= None Shift= 0.000
|
||||||
|
RMSDP=4.69D-05 MaxDP=5.57D-04 DE=-5.95D-06 OVMax= 0.00D+00
|
||||||
|
|
||||||
|
Cycle 5 Pass 1 IDiag 1:
|
||||||
|
E= -340.709013983644 Delta-E= -0.000000147422 Rises=F Damp=F
|
||||||
|
DIIS: error= 2.35D-06 at cycle 5 NSaved= 5.
|
||||||
|
NSaved= 5 IEnMin= 5 EnMin= -340.709013983644 IErMin= 5 ErrMin= 2.35D-06
|
||||||
|
ErrMax= 2.35D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.05D-11 BMatP= 6.96D-08
|
||||||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||||
|
Coeff-Com: -0.123D-04 0.140D-02 0.323D-02-0.621D-01 0.106D+01
|
||||||
|
Coeff: -0.123D-04 0.140D-02 0.323D-02-0.621D-01 0.106D+01
|
||||||
|
Gap= 0.610 Goal= None Shift= 0.000
|
||||||
|
RMSDP=1.33D-06 MaxDP=1.34D-05 DE=-1.47D-07 OVMax= 0.00D+00
|
||||||
|
|
||||||
|
Cycle 6 Pass 1 IDiag 1:
|
||||||
|
E= -340.709013983764 Delta-E= -0.000000000120 Rises=F Damp=F
|
||||||
|
DIIS: error= 2.62D-08 at cycle 6 NSaved= 6.
|
||||||
|
NSaved= 6 IEnMin= 6 EnMin= -340.709013983764 IErMin= 6 ErrMin= 2.62D-08
|
||||||
|
ErrMax= 2.62D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.84D-15 BMatP= 8.05D-11
|
||||||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||||
|
Coeff-Com: 0.200D-06-0.259D-04-0.586D-04 0.155D-02-0.307D-01 0.103D+01
|
||||||
|
Coeff: 0.200D-06-0.259D-04-0.586D-04 0.155D-02-0.307D-01 0.103D+01
|
||||||
|
Gap= 0.610 Goal= None Shift= 0.000
|
||||||
|
RMSDP=6.70D-09 MaxDP=7.96D-08 DE=-1.20D-10 OVMax= 0.00D+00
|
||||||
|
|
||||||
|
SCF Done: E(ROHF) = -340.709013984 A.U. after 6 cycles
|
||||||
|
NFock= 6 Conv=0.67D-08 -V/T= 2.0000
|
||||||
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.5000 <S**2>= 3.7500 S= 1.5000
|
||||||
|
<L.S>= 0.000000000000E+00
|
||||||
|
KE= 3.407085665742D+02 PE=-8.122314714796D+02 EE= 1.308138909217D+02
|
||||||
|
Annihilation of the first spin contaminant:
|
||||||
|
S**2 before annihilation 3.7500, after 3.7500
|
||||||
|
Leave Link 502 at Wed Mar 27 11:19:40 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.
|
||||||
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.5000 <S**2>= 3.7500 S= 1.5000
|
||||||
|
ExpMin= 1.19D-01 ExpMax= 9.48D+04 ExpMxC= 3.24D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
||||||
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
|
||||||
|
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
||||||
|
Largest valence mixing into a core orbital is 3.26D-04
|
||||||
|
Largest core mixing into a valence orbital is 1.90D-04
|
||||||
|
Largest valence mixing into a core orbital is 4.12D-04
|
||||||
|
Largest core mixing into a valence orbital is 2.76D-04
|
||||||
|
Range of M.O.s used for correlation: 6 18
|
||||||
|
NBasis= 18 NAE= 9 NBE= 6 NFC= 5 NFV= 0
|
||||||
|
NROrb= 13 NOA= 4 NOB= 1 NVA= 9 NVB= 12
|
||||||
|
Singles contribution to E2= -0.1481005852D-04
|
||||||
|
Leave Link 801 at Wed Mar 27 11:19:40 2019, MaxMem= 33554432 cpu: 0.3
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
||||||
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
||||||
|
Semi-Direct transformation.
|
||||||
|
ModeAB= 2 MOrb= 4 LenV= 33375037
|
||||||
|
LASXX= 405 LTotXX= 405 LenRXX= 405
|
||||||
|
LTotAB= 598 MaxLAS= 9880 LenRXY= 9880
|
||||||
|
NonZer= 11128 LenScr= 720896 LnRSAI= 0
|
||||||
|
LnScr1= 0 LExtra= 0 Total= 731181
|
||||||
|
MaxDsk= -1 SrtSym= F ITran= 4
|
||||||
|
DoSDTr: NPSUse= 1
|
||||||
|
JobTyp=1 Pass 1: I= 1 to 4.
|
||||||
|
(rs|ai) integrals will be sorted in core.
|
||||||
|
Complete sort for first half transformation.
|
||||||
|
First half transformation complete.
|
||||||
|
Complete sort for second half transformation.
|
||||||
|
Second half transformation complete.
|
||||||
|
ModeAB= 2 MOrb= 1 LenV= 33375037
|
||||||
|
LASXX= 126 LTotXX= 126 LenRXX= 2470
|
||||||
|
LTotAB= 93 MaxLAS= 2470 LenRXY= 93
|
||||||
|
NonZer= 2782 LenScr= 720896 LnRSAI= 0
|
||||||
|
LnScr1= 0 LExtra= 0 Total= 723459
|
||||||
|
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 = 0.8502502051D-02 E2= -0.1728405437D-01
|
||||||
|
alpha-beta T2 = 0.2491737658D-01 E2= -0.4620229456D-01
|
||||||
|
beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00
|
||||||
|
ANorm= 0.1016578712D+01
|
||||||
|
E2 = -0.6350115899D-01 EUMP2 = -0.34077251514276D+03
|
||||||
|
(S**2,0)= 0.37500D+01 (S**2,1)= 0.37500D+01
|
||||||
|
E(PUHF)= -0.34070901398D+03 E(PMP2)= -0.34077251514D+03
|
||||||
|
Leave Link 804 at Wed Mar 27 11:19:40 2019, MaxMem= 33554432 cpu: 0.4
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
||||||
|
CIDS: MDV= 33554432.
|
||||||
|
Frozen-core window: NFC= 5 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=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= 14
|
||||||
|
NAB= 4 NAA= 6 NBB= 0.
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 14
|
||||||
|
NAB= 4 NAA= 6 NBB= 0.
|
||||||
|
MP4(R+Q)= 0.17009787D-01
|
||||||
|
Maximum subspace dimension= 5
|
||||||
|
Norm of the A-vectors is 1.2421974D-02 conv= 1.00D-05.
|
||||||
|
RLE energy= -0.0619253848
|
||||||
|
E3= -0.15393964D-01 EROMP3= -0.34078790911D+03
|
||||||
|
E4(SDQ)= -0.26089260D-02 ROMP4(SDQ)= -0.34079051803D+03
|
||||||
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
||||||
|
DE(Corr)= -0.61885272E-01 E(Corr)= -340.77089926
|
||||||
|
NORM(A)= 0.10157425D+01
|
||||||
|
Iteration Nr. 2
|
||||||
|
**********************
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 14
|
||||||
|
NAB= 4 NAA= 6 NBB= 0.
|
||||||
|
Norm of the A-vectors is 1.1959556D-01 conv= 1.00D-05.
|
||||||
|
RLE energy= -0.0637746215
|
||||||
|
DE(Corr)= -0.76953870E-01 E(CORR)= -340.78596785 Delta=-1.51D-02
|
||||||
|
NORM(A)= 0.10167034D+01
|
||||||
|
Iteration Nr. 3
|
||||||
|
**********************
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 14
|
||||||
|
NAB= 4 NAA= 6 NBB= 0.
|
||||||
|
Norm of the A-vectors is 1.0814737D-01 conv= 1.00D-05.
|
||||||
|
RLE energy= -0.0722397834
|
||||||
|
DE(Corr)= -0.77361927E-01 E(CORR)= -340.78637591 Delta=-4.08D-04
|
||||||
|
NORM(A)= 0.10216039D+01
|
||||||
|
Iteration Nr. 4
|
||||||
|
**********************
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 14
|
||||||
|
NAB= 4 NAA= 6 NBB= 0.
|
||||||
|
Norm of the A-vectors is 5.6251114D-02 conv= 1.00D-05.
|
||||||
|
RLE energy= -0.0788560523
|
||||||
|
DE(Corr)= -0.79307688E-01 E(CORR)= -340.78832167 Delta=-1.95D-03
|
||||||
|
NORM(A)= 0.10259600D+01
|
||||||
|
Iteration Nr. 5
|
||||||
|
**********************
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 14
|
||||||
|
NAB= 4 NAA= 6 NBB= 0.
|
||||||
|
Norm of the A-vectors is 1.5282556D-02 conv= 1.00D-05.
|
||||||
|
RLE energy= -0.0836791482
|
||||||
|
DE(Corr)= -0.80769495E-01 E(CORR)= -340.78978348 Delta=-1.46D-03
|
||||||
|
NORM(A)= 0.10294159D+01
|
||||||
|
Iteration Nr. 6
|
||||||
|
**********************
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 14
|
||||||
|
NAB= 4 NAA= 6 NBB= 0.
|
||||||
|
Norm of the A-vectors is 1.4873634D-02 conv= 1.00D-05.
|
||||||
|
RLE energy= -0.0812637984
|
||||||
|
DE(Corr)= -0.81808811E-01 E(CORR)= -340.79082279 Delta=-1.04D-03
|
||||||
|
NORM(A)= 0.10276516D+01
|
||||||
|
Iteration Nr. 7
|
||||||
|
**********************
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 14
|
||||||
|
NAB= 4 NAA= 6 NBB= 0.
|
||||||
|
Norm of the A-vectors is 2.1087677D-04 conv= 1.00D-05.
|
||||||
|
RLE energy= -0.0812938894
|
||||||
|
DE(Corr)= -0.81290334E-01 E(CORR)= -340.79030432 Delta= 5.18D-04
|
||||||
|
NORM(A)= 0.10276749D+01
|
||||||
|
Iteration Nr. 8
|
||||||
|
**********************
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 14
|
||||||
|
NAB= 4 NAA= 6 NBB= 0.
|
||||||
|
Norm of the A-vectors is 2.7975688D-05 conv= 1.00D-05.
|
||||||
|
RLE energy= -0.0812976888
|
||||||
|
DE(Corr)= -0.81297427E-01 E(CORR)= -340.79031141 Delta=-7.09D-06
|
||||||
|
NORM(A)= 0.10276778D+01
|
||||||
|
Iteration Nr. 9
|
||||||
|
**********************
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 14
|
||||||
|
NAB= 4 NAA= 6 NBB= 0.
|
||||||
|
Norm of the A-vectors is 4.8628311D-06 conv= 1.00D-05.
|
||||||
|
RLE energy= -0.0812983835
|
||||||
|
DE(Corr)= -0.81298261E-01 E(CORR)= -340.79031224 Delta=-8.33D-07
|
||||||
|
NORM(A)= 0.10276783D+01
|
||||||
|
Iteration Nr. 10
|
||||||
|
**********************
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 14
|
||||||
|
NAB= 4 NAA= 6 NBB= 0.
|
||||||
|
Norm of the A-vectors is 4.8505221D-07 conv= 1.00D-05.
|
||||||
|
RLE energy= -0.0812984490
|
||||||
|
DE(Corr)= -0.81298428E-01 E(CORR)= -340.79031241 Delta=-1.67D-07
|
||||||
|
NORM(A)= 0.10276784D+01
|
||||||
|
Iteration Nr. 11
|
||||||
|
**********************
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 14
|
||||||
|
NAB= 4 NAA= 6 NBB= 0.
|
||||||
|
Norm of the A-vectors is 7.6269661D-08 conv= 1.00D-05.
|
||||||
|
RLE energy= -0.0812984396
|
||||||
|
DE(Corr)= -0.81298442E-01 E(CORR)= -340.79031243 Delta=-1.43D-08
|
||||||
|
NORM(A)= 0.10276784D+01
|
||||||
|
CI/CC converged in 11 iterations to DelEn=-1.43D-08 Conv= 1.00D-07 ErrA1= 7.63D-08 Conv= 1.00D-05
|
||||||
|
Largest amplitude= 6.42D-02
|
||||||
|
Time for triples= 1.36 seconds.
|
||||||
|
T4(CCSD)= -0.10173483D-02
|
||||||
|
T5(CCSD)= 0.47426830D-05
|
||||||
|
CCSD(T)= -0.34079132503D+03
|
||||||
|
Discarding MO integrals.
|
||||||
|
Leave Link 913 at Wed Mar 27 11:19:50 2019, MaxMem= 33554432 cpu: 5.4
|
||||||
|
(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) (T1U) (T1U)
|
||||||
|
(T1U)
|
||||||
|
Virtual (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG)
|
||||||
|
(EG)
|
||||||
|
The electronic state is 4-A1G.
|
||||||
|
Alpha occ. eigenvalues -- -79.97638 -7.51872 -5.41692 -5.41692 -5.41692
|
||||||
|
Alpha occ. eigenvalues -- -0.83348 -0.38954 -0.38954 -0.38954
|
||||||
|
Alpha virt. eigenvalues -- 0.48439 0.56854 0.56854 0.56854 0.61240
|
||||||
|
Alpha virt. eigenvalues -- 0.61240 0.61240 0.61240 0.61240
|
||||||
|
Molecular Orbital Coefficients:
|
||||||
|
1 2 3 4 5
|
||||||
|
(A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O
|
||||||
|
Eigenvalues -- -79.97638 -7.51872 -5.41692 -5.41692 -5.41692
|
||||||
|
1 1 P 1S 1.00107 -0.27037 0.00000 0.00000 0.00000
|
||||||
|
2 2S -0.00391 1.03404 0.00000 0.00000 0.00000
|
||||||
|
3 3S 0.00063 0.03055 0.00000 0.00000 0.00000
|
||||||
|
4 4S -0.00032 -0.00997 0.00000 0.00000 0.00000
|
||||||
|
5 5PX 0.00000 0.00000 0.00000 0.99449 0.00000
|
||||||
|
6 5PY 0.00000 0.00000 0.99449 0.00000 0.00000
|
||||||
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.99449
|
||||||
|
8 6PX 0.00000 0.00000 0.00000 0.01768 0.00000
|
||||||
|
9 6PY 0.00000 0.00000 0.01768 0.00000 0.00000
|
||||||
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.01768
|
||||||
|
11 7PX 0.00000 0.00000 0.00000 -0.00207 0.00000
|
||||||
|
12 7PY 0.00000 0.00000 -0.00207 0.00000 0.00000
|
||||||
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 -0.00207
|
||||||
|
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)--O (T1U)--O (T1U)--O (T1U)--O (A1G)--V
|
||||||
|
Eigenvalues -- -0.83348 -0.38954 -0.38954 -0.38954 0.48439
|
||||||
|
1 1 P 1S 0.07422 0.00000 0.00000 0.00000 -0.10110
|
||||||
|
2 2S -0.28754 0.00000 0.00000 0.00000 -0.17002
|
||||||
|
3 3S 0.52160 0.00000 0.00000 0.00000 -1.85593
|
||||||
|
4 4S 0.55172 0.00000 0.00000 0.00000 1.89330
|
||||||
|
5 5PX 0.00000 0.00000 -0.24165 0.00000 0.00000
|
||||||
|
6 5PY 0.00000 0.00000 0.00000 -0.24165 0.00000
|
||||||
|
7 5PZ 0.00000 -0.24165 0.00000 0.00000 0.00000
|
||||||
|
8 6PX 0.00000 0.00000 0.56319 0.00000 0.00000
|
||||||
|
9 6PY 0.00000 0.00000 0.00000 0.56319 0.00000
|
||||||
|
10 6PZ 0.00000 0.56319 0.00000 0.00000 0.00000
|
||||||
|
11 7PX 0.00000 0.00000 0.56907 0.00000 0.00000
|
||||||
|
12 7PY 0.00000 0.00000 0.00000 0.56907 0.00000
|
||||||
|
13 7PZ 0.00000 0.56907 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
|
||||||
|
(T1U)--V (T1U)--V (T1U)--V (T2G)--V (T2G)--V
|
||||||
|
Eigenvalues -- 0.56854 0.56854 0.56854 0.61240 0.61240
|
||||||
|
1 1 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
5 5PX -0.30107 0.00000 0.00000 0.00000 0.00000
|
||||||
|
6 5PY 0.00000 0.00000 -0.30107 0.00000 0.00000
|
||||||
|
7 5PZ 0.00000 -0.30107 0.00000 0.00000 0.00000
|
||||||
|
8 6PX 1.26473 0.00000 0.00000 0.00000 0.00000
|
||||||
|
9 6PY 0.00000 0.00000 1.26473 0.00000 0.00000
|
||||||
|
10 6PZ 0.00000 1.26473 0.00000 0.00000 0.00000
|
||||||
|
11 7PX -1.19004 0.00000 0.00000 0.00000 0.00000
|
||||||
|
12 7PY 0.00000 0.00000 -1.19004 0.00000 0.00000
|
||||||
|
13 7PZ 0.00000 -1.19004 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 1.00000
|
||||||
|
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 1.00000 0.00000
|
||||||
|
16 17 18
|
||||||
|
(T2G)--V (EG)--V (EG)--V
|
||||||
|
Eigenvalues -- 0.61240 0.61240 0.61240
|
||||||
|
1 1 P 1S 0.00000 0.00000 0.00000
|
||||||
|
2 2S 0.00000 0.00000 0.00000
|
||||||
|
3 3S 0.00000 0.00000 0.00000
|
||||||
|
4 4S 0.00000 0.00000 0.00000
|
||||||
|
5 5PX 0.00000 0.00000 0.00000
|
||||||
|
6 5PY 0.00000 0.00000 0.00000
|
||||||
|
7 5PZ 0.00000 0.00000 0.00000
|
||||||
|
8 6PX 0.00000 0.00000 0.00000
|
||||||
|
9 6PY 0.00000 0.00000 0.00000
|
||||||
|
10 6PZ 0.00000 0.00000 0.00000
|
||||||
|
11 7PX 0.00000 0.00000 0.00000
|
||||||
|
12 7PY 0.00000 0.00000 0.00000
|
||||||
|
13 7PZ 0.00000 0.00000 0.00000
|
||||||
|
14 8D 0 0.00000 -0.15983 0.98715
|
||||||
|
15 8D+1 0.00000 0.00000 0.00000
|
||||||
|
16 8D-1 1.00000 0.00000 0.00000
|
||||||
|
17 8D+2 0.00000 0.98715 0.15983
|
||||||
|
18 8D-2 0.00000 0.00000 0.00000
|
||||||
|
Alpha Density Matrix:
|
||||||
|
1 2 3 4 5
|
||||||
|
1 1 P 1S 1.08075
|
||||||
|
2 2S -0.30483 1.15194
|
||||||
|
3 3S 0.03108 -0.11839 0.27300
|
||||||
|
4 4S 0.04332 -0.16894 0.28747 0.30449
|
||||||
|
5 5PX 0.00000 0.00000 0.00000 0.00000 1.04740
|
||||||
|
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 -0.11852
|
||||||
|
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 -0.13958
|
||||||
|
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 1.04740
|
||||||
|
7 5PZ 0.00000 1.04740
|
||||||
|
8 6PX 0.00000 0.00000 0.31750
|
||||||
|
9 6PY -0.11852 0.00000 0.00000 0.31750
|
||||||
|
10 6PZ 0.00000 -0.11852 0.00000 0.00000 0.31750
|
||||||
|
11 7PX 0.00000 0.00000 0.32046 0.00000 0.00000
|
||||||
|
12 7PY -0.13958 0.00000 0.00000 0.32046 0.00000
|
||||||
|
13 7PZ 0.00000 -0.13958 0.00000 0.00000 0.32046
|
||||||
|
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 0.32384
|
||||||
|
12 7PY 0.00000 0.32384
|
||||||
|
13 7PZ 0.00000 0.00000 0.32384
|
||||||
|
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 P 1S 1.08075
|
||||||
|
2 2S -0.30483 1.15194
|
||||||
|
3 3S 0.03108 -0.11839 0.27300
|
||||||
|
4 4S 0.04332 -0.16894 0.28747 0.30449
|
||||||
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.98900
|
||||||
|
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 0.01758
|
||||||
|
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 -0.00206
|
||||||
|
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 0.98900
|
||||||
|
7 5PZ 0.00000 0.98900
|
||||||
|
8 6PX 0.00000 0.00000 0.00031
|
||||||
|
9 6PY 0.01758 0.00000 0.00000 0.00031
|
||||||
|
10 6PZ 0.00000 0.01758 0.00000 0.00000 0.00031
|
||||||
|
11 7PX 0.00000 0.00000 -0.00004 0.00000 0.00000
|
||||||
|
12 7PY -0.00206 0.00000 0.00000 -0.00004 0.00000
|
||||||
|
13 7PZ 0.00000 -0.00206 0.00000 0.00000 -0.00004
|
||||||
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
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 P 1S 2.16151
|
||||||
|
2 2S -0.16253 2.30387
|
||||||
|
3 3S -0.00238 -0.04197 0.54600
|
||||||
|
4 4S 0.00346 -0.09576 0.48899 0.60898
|
||||||
|
5 5PX 0.00000 0.00000 0.00000 0.00000 2.03640
|
||||||
|
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 -0.03185
|
||||||
|
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 -0.01262
|
||||||
|
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 2.03640
|
||||||
|
7 5PZ 0.00000 2.03640
|
||||||
|
8 6PX 0.00000 0.00000 0.31781
|
||||||
|
9 6PY -0.03185 0.00000 0.00000 0.31781
|
||||||
|
10 6PZ 0.00000 -0.03185 0.00000 0.00000 0.31781
|
||||||
|
11 7PX 0.00000 0.00000 0.20544 0.00000 0.00000
|
||||||
|
12 7PY -0.01262 0.00000 0.00000 0.20544 0.00000
|
||||||
|
13 7PZ 0.00000 -0.01262 0.00000 0.00000 0.20544
|
||||||
|
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 0.32384
|
||||||
|
12 7PY 0.00000 0.32384
|
||||||
|
13 7PZ 0.00000 0.00000 0.32384
|
||||||
|
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 P 1S 2.00006 1.00003 1.00003 0.00000
|
||||||
|
2 2S 2.00362 1.00181 1.00181 0.00000
|
||||||
|
3 3S 0.99065 0.49532 0.49532 0.00000
|
||||||
|
4 4S 1.00567 0.50284 0.50284 0.00000
|
||||||
|
5 5PX 1.99194 0.99757 0.99437 0.00320
|
||||||
|
6 5PY 1.99194 0.99757 0.99437 0.00320
|
||||||
|
7 5PZ 1.99194 0.99757 0.99437 0.00320
|
||||||
|
8 6PX 0.49140 0.48557 0.00584 0.47973
|
||||||
|
9 6PY 0.49140 0.48557 0.00584 0.47973
|
||||||
|
10 6PZ 0.49140 0.48557 0.00584 0.47973
|
||||||
|
11 7PX 0.51666 0.51686 -0.00020 0.51707
|
||||||
|
12 7PY 0.51666 0.51686 -0.00020 0.51707
|
||||||
|
13 7PZ 0.51666 0.51686 -0.00020 0.51707
|
||||||
|
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 P 15.000000
|
||||||
|
Atomic-Atomic Spin Densities.
|
||||||
|
1
|
||||||
|
1 P 3.000000
|
||||||
|
Mulliken charges and spin densities:
|
||||||
|
1 2
|
||||||
|
1 P 0.000000 3.000000
|
||||||
|
Sum of Mulliken charges = 0.00000 3.00000
|
||||||
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
||||||
|
1 2
|
||||||
|
1 P 0.000000 3.000000
|
||||||
|
Electronic spatial extent (au): <R**2>= 29.8862
|
||||||
|
Charge= 0.0000 electrons
|
||||||
|
Dipole moment (field-independent basis, Debye):
|
||||||
|
X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000
|
||||||
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
||||||
|
XX= -13.3993 YY= -13.3993 ZZ= -13.3993
|
||||||
|
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= -20.2492 YYYY= -20.2492 ZZZZ= -20.2492 XXXY= 0.0000
|
||||||
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
||||||
|
ZZZY= 0.0000 XXYY= -6.7497 XXZZ= -6.7497 YYZZ= -6.7497
|
||||||
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
||||||
|
N-N= 0.000000000000D+00 E-N=-8.122314721916D+02 KE= 3.407085665742D+02
|
||||||
|
Symmetry AG KE= 2.479541272420D+02
|
||||||
|
Symmetry B1G KE= 4.584374935763D-61
|
||||||
|
Symmetry B2G KE= 3.746237604844D-61
|
||||||
|
Symmetry B3G KE= 5.809773492168D-61
|
||||||
|
Symmetry AU KE= 0.000000000000D+00
|
||||||
|
Symmetry B1U KE= 3.091814644406D+01
|
||||||
|
Symmetry B2U KE= 3.091814644406D+01
|
||||||
|
Symmetry B3U KE= 3.091814644406D+01
|
||||||
|
Orbital energies and kinetic energies (alpha):
|
||||||
|
1 2
|
||||||
|
1 (A1G)--O -79.976378 106.215874
|
||||||
|
2 (A1G)--O -7.518720 15.876918
|
||||||
|
3 (T1U)--O -5.416915 14.775476
|
||||||
|
4 (T1U)--O -5.416915 14.775476
|
||||||
|
5 (T1U)--O -5.416915 14.775476
|
||||||
|
6 (A1G)--O -0.833481 1.884271
|
||||||
|
7 (T1U)--O -0.389536 1.367194
|
||||||
|
8 (T1U)--O -0.389536 1.367194
|
||||||
|
9 (T1U)--O -0.389536 1.367194
|
||||||
|
10 (A1G)--V 0.484390 2.144541
|
||||||
|
11 (T1U)--V 0.568545 2.294804
|
||||||
|
12 (T1U)--V 0.568545 2.294804
|
||||||
|
13 (T1U)--V 0.568545 2.294804
|
||||||
|
14 (T2G)--V 0.612397 1.305500
|
||||||
|
15 (T2G)--V 0.612397 1.305500
|
||||||
|
16 (T2G)--V 0.612397 1.305500
|
||||||
|
17 (EG)--V 0.612397 1.305500
|
||||||
|
18 (EG)--V 0.612397 1.305500
|
||||||
|
Total kinetic energy from orbitals= 3.448101473174D+02
|
||||||
|
Isotropic Fermi Contact Couplings
|
||||||
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
||||||
|
1 P(31) 0.00000 0.00000 0.00000 0.00000
|
||||||
|
--------------------------------------------------------
|
||||||
|
Center ---- Spin Dipole Couplings ----
|
||||||
|
3XX-RR 3YY-RR 3ZZ-RR
|
||||||
|
--------------------------------------------------------
|
||||||
|
1 Atom 0.000000 0.000000 0.000000
|
||||||
|
--------------------------------------------------------
|
||||||
|
XY XZ YZ
|
||||||
|
--------------------------------------------------------
|
||||||
|
1 Atom 0.000000 0.000000 0.000000
|
||||||
|
--------------------------------------------------------
|
||||||
|
|
||||||
|
|
||||||
|
---------------------------------------------------------------------------------
|
||||||
|
Anisotropic Spin Dipole Couplings in Principal Axis System
|
||||||
|
---------------------------------------------------------------------------------
|
||||||
|
|
||||||
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
||||||
|
|
||||||
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
||||||
|
1 P(31) Bbb 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
||||||
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
||||||
|
|
||||||
|
|
||||||
|
---------------------------------------------------------------------------------
|
||||||
|
|
||||||
|
No NMR shielding tensors so no spin-rotation constants.
|
||||||
|
Leave Link 601 at Wed Mar 27 11:19:50 2019, MaxMem= 33554432 cpu: 0.3
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
||||||
|
1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\P1(4)\LOOS\27-Mar-2019\0
|
||||||
|
\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,4\P\\Version=ES64L-G09R
|
||||||
|
evD.01\State=4-A1G\HF=-340.709014\MP2=-340.7725151\MP3=-340.7879091\PU
|
||||||
|
HF=-340.709014\PMP2-0=-340.7725151\MP4SDQ=-340.790518\CCSD=-340.790312
|
||||||
|
4\CCSD(T)=-340.791325\RMSD=6.704e-09\PG=OH [O(P1)]\\@
|
||||||
|
|
||||||
|
|
||||||
|
There are more things in heaven and earth, Horatio,
|
||||||
|
than are dreamt of in your philosophy.
|
||||||
|
-- Hamlet, Act I, Scene 5
|
||||||
|
Job cpu time: 0 days 0 hours 0 minutes 8.1 seconds.
|
||||||
|
File lengths (MBytes): RWF= 48 Int= 0 D2E= 0 Chk= 1 Scr= 1
|
||||||
|
Normal termination of Gaussian 09 at Wed Mar 27 11:19:50 2019.
|
2
G09/Large_core/Atoms/vdz/S.g09_zmat
Normal file
2
G09/Large_core/Atoms/vdz/S.g09_zmat
Normal file
@ -0,0 +1,2 @@
|
|||||||
|
0,3
|
||||||
|
S
|
8
G09/Large_core/Atoms/vdz/S.inp
Normal file
8
G09/Large_core/Atoms/vdz/S.inp
Normal file
@ -0,0 +1,8 @@
|
|||||||
|
#p ROCCSD(T) cc-pVDZ pop=full gfprint
|
||||||
|
|
||||||
|
G2
|
||||||
|
|
||||||
|
0,3
|
||||||
|
S
|
||||||
|
|
||||||
|
|
917
G09/Large_core/Atoms/vdz/S.out
Normal file
917
G09/Large_core/Atoms/vdz/S.out
Normal file
@ -0,0 +1,917 @@
|
|||||||
|
Entering Gaussian System, Link 0=g09
|
||||||
|
Input=S.inp
|
||||||
|
Output=S.out
|
||||||
|
Initial command:
|
||||||
|
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41712/Gau-1698.inp" -scrdir="/mnt/beegfs/tmpdir/41712/"
|
||||||
|
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 1699.
|
||||||
|
|
||||||
|
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
|
||||||
|
27-Mar-2019
|
||||||
|
******************************************
|
||||||
|
-------------------------------------
|
||||||
|
#p ROCCSD(T) cc-pVDZ pop=full gfprint
|
||||||
|
-------------------------------------
|
||||||
|
1/38=1/1;
|
||||||
|
2/12=2,17=6,18=5,40=1/2;
|
||||||
|
3/5=16,11=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=1/1,4;
|
||||||
|
9/5=7,14=2/13;
|
||||||
|
6/7=3/1;
|
||||||
|
99/5=1,9=1/99;
|
||||||
|
Leave Link 1 at Wed Mar 27 11:19:50 2019, MaxMem= 0 cpu: 0.1
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
|
||||||
|
--
|
||||||
|
G2
|
||||||
|
--
|
||||||
|
Symbolic Z-matrix:
|
||||||
|
Charge = 0 Multiplicity = 3
|
||||||
|
S
|
||||||
|
|
||||||
|
NAtoms= 1 NQM= 1 NQMF= 0 NMMI= 0 NMMIF= 0
|
||||||
|
NMic= 0 NMicF= 0.
|
||||||
|
Isotopes and Nuclear Properties:
|
||||||
|
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
|
||||||
|
in nuclear magnetons)
|
||||||
|
|
||||||
|
Atom 1
|
||||||
|
IAtWgt= 32
|
||||||
|
AtmWgt= 31.9720718
|
||||||
|
NucSpn= 0
|
||||||
|
AtZEff= 0.0000000
|
||||||
|
NQMom= 0.0000000
|
||||||
|
NMagM= 0.0000000
|
||||||
|
AtZNuc= 16.0000000
|
||||||
|
Leave Link 101 at Wed Mar 27 11:19:51 2019, MaxMem= 33554432 cpu: 0.2
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
|
||||||
|
Input orientation:
|
||||||
|
---------------------------------------------------------------------
|
||||||
|
Center Atomic Atomic Coordinates (Angstroms)
|
||||||
|
Number Number Type X Y Z
|
||||||
|
---------------------------------------------------------------------
|
||||||
|
1 16 0 0.000000 0.000000 0.000000
|
||||||
|
---------------------------------------------------------------------
|
||||||
|
Stoichiometry S(3)
|
||||||
|
Framework group OH[O(S)]
|
||||||
|
Deg. of freedom 0
|
||||||
|
Full point group OH NOp 48
|
||||||
|
Largest Abelian subgroup D2H NOp 8
|
||||||
|
Largest concise Abelian subgroup C1 NOp 1
|
||||||
|
Standard orientation:
|
||||||
|
---------------------------------------------------------------------
|
||||||
|
Center Atomic Atomic Coordinates (Angstroms)
|
||||||
|
Number Number Type X Y Z
|
||||||
|
---------------------------------------------------------------------
|
||||||
|
1 16 0 0.000000 0.000000 0.000000
|
||||||
|
---------------------------------------------------------------------
|
||||||
|
Leave Link 202 at Wed Mar 27 11:19:51 2019, MaxMem= 33554432 cpu: 0.0
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
|
||||||
|
Standard basis: CC-pVDZ (5D, 7F)
|
||||||
|
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
|
||||||
|
Ernie: 10 primitive shells out of 50 were deleted.
|
||||||
|
AO basis set (Overlap normalization):
|
||||||
|
Atom S1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.1108000000D+06 0.2473264502D-03
|
||||||
|
0.1661000000D+05 0.1917849609D-02
|
||||||
|
0.3781000000D+04 0.9949164926D-02
|
||||||
|
0.1071000000D+04 0.4024606574D-01
|
||||||
|
0.3498000000D+03 0.1284272288D+00
|
||||||
|
0.1263000000D+03 0.3030281224D+00
|
||||||
|
0.4926000000D+02 0.4205361301D+00
|
||||||
|
0.2016000000D+02 0.2302228118D+00
|
||||||
|
0.5720000000D+01 0.2021310901D-01
|
||||||
|
Atom S1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.3781000000D+04 -0.5704258203D-04
|
||||||
|
0.1071000000D+04 -0.1860388020D-03
|
||||||
|
0.3498000000D+03 -0.3427009259D-02
|
||||||
|
0.1263000000D+03 -0.1562304640D-01
|
||||||
|
0.4926000000D+02 -0.8130386109D-01
|
||||||
|
0.2016000000D+02 -0.5831059483D-01
|
||||||
|
0.5720000000D+01 0.5046764331D+00
|
||||||
|
0.2182000000D+01 0.5994579212D+00
|
||||||
|
Atom S1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.3781000000D+04 -0.7060308248D-05
|
||||||
|
0.1071000000D+04 0.2628275250D-04
|
||||||
|
0.1263000000D+03 0.1430252033D-02
|
||||||
|
0.4926000000D+02 0.4150870042D-02
|
||||||
|
0.2016000000D+02 0.1071433285D-01
|
||||||
|
0.5720000000D+01 -0.1137041117D+00
|
||||||
|
0.2182000000D+01 -0.4134807352D+00
|
||||||
|
0.4327000000D+00 0.1219112878D+01
|
||||||
|
Atom S1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.1570000000D+00 0.1000000000D+01
|
||||||
|
Atom S1 Shell 5 P 6 bf 5 - 7 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.3997000000D+03 0.4492098529D-02
|
||||||
|
0.9419000000D+02 0.3429423432D-01
|
||||||
|
0.2975000000D+02 0.1448173162D+00
|
||||||
|
0.1077000000D+02 0.3552755390D+00
|
||||||
|
0.4119000000D+01 0.4613191954D+00
|
||||||
|
0.1625000000D+01 0.2056299248D+00
|
||||||
|
Atom S1 Shell 6 P 6 bf 8 - 10 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.9419000000D+02 0.3591120971D-03
|
||||||
|
0.2975000000D+02 -0.2649934096D-02
|
||||||
|
0.1077000000D+02 -0.2500977796D-02
|
||||||
|
0.4119000000D+01 -0.4704960514D-01
|
||||||
|
0.1625000000D+01 0.1371651777D+00
|
||||||
|
0.4726000000D+00 0.9235408885D+00
|
||||||
|
Atom S1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.1407000000D+00 0.1000000000D+01
|
||||||
|
Atom S1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.4790000000D+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, 71 primitive gaussians, 19 cartesian basis functions
|
||||||
|
9 alpha electrons 7 beta electrons
|
||||||
|
nuclear repulsion energy 0.0000000000 Hartrees.
|
||||||
|
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
|
||||||
|
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
|
||||||
|
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
|
||||||
|
NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
|
||||||
|
Integral buffers will be 131072 words long.
|
||||||
|
Raffenetti 2 integral format.
|
||||||
|
Two-electron integral symmetry is turned on.
|
||||||
|
Leave Link 301 at Wed Mar 27 11:19:51 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= 4.01D-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 Wed Mar 27 11:19:51 2019, MaxMem= 33554432 cpu: 0.2
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
|
||||||
|
DipDrv: MaxL=1.
|
||||||
|
Leave Link 303 at Wed Mar 27 11:19:51 2019, MaxMem= 33554432 cpu: 0.1
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
|
||||||
|
ExpMin= 1.41D-01 ExpMax= 1.11D+05 ExpMxC= 1.07D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
|
||||||
|
Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
|
||||||
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
|
||||||
|
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
||||||
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
||||||
|
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
|
||||||
|
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
|
||||||
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||||||
|
Petite list used in FoFCou.
|
||||||
|
Harris En= -396.991489102588
|
||||||
|
JPrj=0 DoOrth=F DoCkMO=F.
|
||||||
|
Initial guess orbital symmetries:
|
||||||
|
Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U)
|
||||||
|
(T1U)
|
||||||
|
Virtual (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG)
|
||||||
|
(EG)
|
||||||
|
Leave Link 401 at Wed Mar 27 11:19:52 2019, MaxMem= 33554432 cpu: 0.2
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
|
||||||
|
Restricted open shell SCF:
|
||||||
|
Using DIIS extrapolation, IDIIS= 1040.
|
||||||
|
Integral symmetry usage will be decided dynamically.
|
||||||
|
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=876837.
|
||||||
|
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:
|
||||||
|
Density matrix breaks symmetry, PCut= 1.00D-04
|
||||||
|
Density has only Abelian symmetry.
|
||||||
|
E= -397.486200998649
|
||||||
|
DIIS: error= 5.48D-02 at cycle 1 NSaved= 1.
|
||||||
|
NSaved= 1 IEnMin= 1 EnMin= -397.486200998649 IErMin= 1 ErrMin= 5.48D-02
|
||||||
|
ErrMax= 5.48D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.55D-02 BMatP= 2.55D-02
|
||||||
|
IDIUse=3 WtCom= 4.52D-01 WtEn= 5.48D-01
|
||||||
|
Coeff-Com: 0.100D+01
|
||||||
|
Coeff-En: 0.100D+01
|
||||||
|
Coeff: 0.100D+01
|
||||||
|
Gap= 0.787 Goal= None Shift= 0.000
|
||||||
|
GapD= 0.787 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
|
||||||
|
RMSDP=4.24D-03 MaxDP=3.24D-02 OVMax= 0.00D+00
|
||||||
|
|
||||||
|
Cycle 2 Pass 1 IDiag 1:
|
||||||
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
||||||
|
Density has only Abelian symmetry.
|
||||||
|
E= -397.492726442815 Delta-E= -0.006525444166 Rises=F Damp=F
|
||||||
|
DIIS: error= 2.61D-03 at cycle 2 NSaved= 2.
|
||||||
|
NSaved= 2 IEnMin= 2 EnMin= -397.492726442815 IErMin= 2 ErrMin= 2.61D-03
|
||||||
|
ErrMax= 2.61D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.51D-05 BMatP= 2.55D-02
|
||||||
|
IDIUse=3 WtCom= 9.74D-01 WtEn= 2.61D-02
|
||||||
|
Coeff-Com: 0.987D-02 0.990D+00
|
||||||
|
Coeff-En: 0.000D+00 0.100D+01
|
||||||
|
Coeff: 0.961D-02 0.990D+00
|
||||||
|
Gap= 0.789 Goal= None Shift= 0.000
|
||||||
|
RMSDP=9.58D-04 MaxDP=8.24D-03 DE=-6.53D-03 OVMax= 0.00D+00
|
||||||
|
|
||||||
|
Cycle 3 Pass 1 IDiag 1:
|
||||||
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
||||||
|
Density has only Abelian symmetry.
|
||||||
|
E= -397.492832514198 Delta-E= -0.000106071383 Rises=F Damp=F
|
||||||
|
DIIS: error= 6.68D-04 at cycle 3 NSaved= 3.
|
||||||
|
NSaved= 3 IEnMin= 3 EnMin= -397.492832514198 IErMin= 3 ErrMin= 6.68D-04
|
||||||
|
ErrMax= 6.68D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.05D-06 BMatP= 8.51D-05
|
||||||
|
IDIUse=3 WtCom= 9.93D-01 WtEn= 6.68D-03
|
||||||
|
Coeff-Com: -0.603D-02 0.156D+00 0.850D+00
|
||||||
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
||||||
|
Coeff: -0.599D-02 0.155D+00 0.851D+00
|
||||||
|
Gap= 0.789 Goal= None Shift= 0.000
|
||||||
|
RMSDP=2.13D-04 MaxDP=2.62D-03 DE=-1.06D-04 OVMax= 0.00D+00
|
||||||
|
|
||||||
|
Cycle 4 Pass 1 IDiag 1:
|
||||||
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
||||||
|
Density has only Abelian symmetry.
|
||||||
|
E= -397.492839299305 Delta-E= -0.000006785107 Rises=F Damp=F
|
||||||
|
DIIS: error= 1.21D-04 at cycle 4 NSaved= 4.
|
||||||
|
NSaved= 4 IEnMin= 4 EnMin= -397.492839299305 IErMin= 4 ErrMin= 1.21D-04
|
||||||
|
ErrMax= 1.21D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-07 BMatP= 7.05D-06
|
||||||
|
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.21D-03
|
||||||
|
Coeff-Com: 0.111D-02-0.502D-01-0.186D+00 0.123D+01
|
||||||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||||||
|
Coeff: 0.111D-02-0.501D-01-0.186D+00 0.123D+01
|
||||||
|
Gap= 0.789 Goal= None Shift= 0.000
|
||||||
|
RMSDP=5.02D-05 MaxDP=5.23D-04 DE=-6.79D-06 OVMax= 0.00D+00
|
||||||
|
|
||||||
|
Cycle 5 Pass 1 IDiag 1:
|
||||||
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
||||||
|
Density has only Abelian symmetry.
|
||||||
|
E= -397.492839607204 Delta-E= -0.000000307899 Rises=F Damp=F
|
||||||
|
DIIS: error= 9.38D-06 at cycle 5 NSaved= 5.
|
||||||
|
NSaved= 5 IEnMin= 5 EnMin= -397.492839607204 IErMin= 5 ErrMin= 9.38D-06
|
||||||
|
ErrMax= 9.38D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-09 BMatP= 1.36D-07
|
||||||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||||
|
Coeff-Com: -0.775D-04 0.526D-02 0.114D-01-0.164D+00 0.115D+01
|
||||||
|
Coeff: -0.775D-04 0.526D-02 0.114D-01-0.164D+00 0.115D+01
|
||||||
|
Gap= 0.789 Goal= None Shift= 0.000
|
||||||
|
RMSDP=4.90D-06 MaxDP=4.50D-05 DE=-3.08D-07 OVMax= 0.00D+00
|
||||||
|
|
||||||
|
Cycle 6 Pass 1 IDiag 1:
|
||||||
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
||||||
|
Density has only Abelian symmetry.
|
||||||
|
E= -397.492839610018 Delta-E= -0.000000002813 Rises=F Damp=F
|
||||||
|
DIIS: error= 1.25D-06 at cycle 6 NSaved= 6.
|
||||||
|
NSaved= 6 IEnMin= 6 EnMin= -397.492839610018 IErMin= 6 ErrMin= 1.25D-06
|
||||||
|
ErrMax= 1.25D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-11 BMatP= 1.38D-09
|
||||||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||||
|
Coeff-Com: 0.454D-05-0.497D-03-0.479D-03 0.200D-01-0.235D+00 0.122D+01
|
||||||
|
Coeff: 0.454D-05-0.497D-03-0.479D-03 0.200D-01-0.235D+00 0.122D+01
|
||||||
|
Gap= 0.789 Goal= None Shift= 0.000
|
||||||
|
RMSDP=5.69D-07 MaxDP=5.83D-06 DE=-2.81D-09 OVMax= 0.00D+00
|
||||||
|
|
||||||
|
Cycle 7 Pass 1 IDiag 1:
|
||||||
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
||||||
|
Density has only Abelian symmetry.
|
||||||
|
E= -397.492839610047 Delta-E= -0.000000000029 Rises=F Damp=F
|
||||||
|
DIIS: error= 1.46D-08 at cycle 7 NSaved= 7.
|
||||||
|
NSaved= 7 IEnMin= 7 EnMin= -397.492839610047 IErMin= 7 ErrMin= 1.46D-08
|
||||||
|
ErrMax= 1.46D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.84D-15 BMatP= 1.55D-11
|
||||||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||||
|
Coeff-Com: -0.151D-06 0.179D-04 0.146D-04-0.855D-03 0.110D-01-0.630D-01
|
||||||
|
Coeff-Com: 0.105D+01
|
||||||
|
Coeff: -0.151D-06 0.179D-04 0.146D-04-0.855D-03 0.110D-01-0.630D-01
|
||||||
|
Coeff: 0.105D+01
|
||||||
|
Gap= 0.789 Goal= None Shift= 0.000
|
||||||
|
RMSDP=4.90D-09 MaxDP=3.81D-08 DE=-2.92D-11 OVMax= 0.00D+00
|
||||||
|
|
||||||
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
||||||
|
Density has only Abelian symmetry.
|
||||||
|
SCF Done: E(ROHF) = -397.492839610 A.U. after 7 cycles
|
||||||
|
NFock= 7 Conv=0.49D-08 -V/T= 2.0000
|
||||||
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0000 S= 1.0000
|
||||||
|
<L.S>= 0.000000000000E+00
|
||||||
|
KE= 3.974955882044D+02 PE=-9.469200303969D+02 EE= 1.519316025824D+02
|
||||||
|
Annihilation of the first spin contaminant:
|
||||||
|
S**2 before annihilation 2.0000, after 2.0000
|
||||||
|
Leave Link 502 at Wed Mar 27 11:19:52 2019, MaxMem= 33554432 cpu: 0.3
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
||||||
|
Windowed orbitals will be sorted by symmetry type.
|
||||||
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
||||||
|
Density has only Abelian symmetry.
|
||||||
|
GenMOA: NOpAll= 48 NOp2=8 NOpUse= 8 JSym2X=1
|
||||||
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
||||||
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
||||||
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
||||||
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
||||||
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
||||||
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||||||
|
Petite list used in FoFCou.
|
||||||
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0000 S= 1.0000
|
||||||
|
ExpMin= 1.41D-01 ExpMax= 1.11D+05 ExpMxC= 1.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
||||||
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
|
||||||
|
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
||||||
|
Largest valence mixing into a core orbital is 3.07D-04
|
||||||
|
Largest core mixing into a valence orbital is 1.78D-04
|
||||||
|
Largest valence mixing into a core orbital is 3.67D-04
|
||||||
|
Largest core mixing into a valence orbital is 2.38D-04
|
||||||
|
Range of M.O.s used for correlation: 6 18
|
||||||
|
NBasis= 18 NAE= 9 NBE= 7 NFC= 5 NFV= 0
|
||||||
|
NROrb= 13 NOA= 4 NOB= 2 NVA= 9 NVB= 11
|
||||||
|
Singles contribution to E2= -0.2688132712D-02
|
||||||
|
Leave Link 801 at Wed Mar 27 11:19:53 2019, MaxMem= 33554432 cpu: 0.3
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
||||||
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
||||||
|
Semi-Direct transformation.
|
||||||
|
ModeAB= 2 MOrb= 4 LenV= 33375145
|
||||||
|
LASXX= 405 LTotXX= 405 LenRXX= 405
|
||||||
|
LTotAB= 598 MaxLAS= 9880 LenRXY= 9880
|
||||||
|
NonZer= 11128 LenScr= 720896 LnRSAI= 0
|
||||||
|
LnScr1= 0 LExtra= 0 Total= 731181
|
||||||
|
MaxDsk= -1 SrtSym= F ITran= 4
|
||||||
|
DoSDTr: NPSUse= 1
|
||||||
|
JobTyp=1 Pass 1: I= 1 to 4.
|
||||||
|
(rs|ai) integrals will be sorted in core.
|
||||||
|
Complete sort for first half transformation.
|
||||||
|
First half transformation complete.
|
||||||
|
Complete sort for second half transformation.
|
||||||
|
Second half transformation complete.
|
||||||
|
ModeAB= 2 MOrb= 2 LenV= 33375145
|
||||||
|
LASXX= 233 LTotXX= 233 LenRXX= 4940
|
||||||
|
LTotAB= 165 MaxLAS= 4940 LenRXY= 165
|
||||||
|
NonZer= 5564 LenScr= 720896 LnRSAI= 0
|
||||||
|
LnScr1= 0 LExtra= 0 Total= 726001
|
||||||
|
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 = 0.7438052654D-02 E2= -0.1812352004D-01
|
||||||
|
alpha-beta T2 = 0.2764316009D-01 E2= -0.6504065043D-01
|
||||||
|
beta-beta T2 = 0.1206343618D-02 E2= -0.2702214633D-02
|
||||||
|
ANorm= 0.1018776665D+01
|
||||||
|
E2 = -0.8855451781D-01 EUMP2 = -0.39758139412786D+03
|
||||||
|
(S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01
|
||||||
|
E(PUHF)= -0.39749283961D+03 E(PMP2)= -0.39758139413D+03
|
||||||
|
Leave Link 804 at Wed Mar 27 11:19:53 2019, MaxMem= 33554432 cpu: 0.4
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
||||||
|
CIDS: MDV= 33554432.
|
||||||
|
Frozen-core window: NFC= 5 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=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= 24
|
||||||
|
NAB= 8 NAA= 6 NBB= 1.
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||||||
|
NAB= 8 NAA= 6 NBB= 1.
|
||||||
|
MP4(R+Q)= 0.17538937D-01
|
||||||
|
Maximum subspace dimension= 5
|
||||||
|
Norm of the A-vectors is 1.3220376D-02 conv= 1.00D-05.
|
||||||
|
RLE energy= -0.0869303441
|
||||||
|
E3= -0.15903964D-01 EROMP3= -0.39759729809D+03
|
||||||
|
E4(SDQ)= -0.19296582D-02 ROMP4(SDQ)= -0.39759922775D+03
|
||||||
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
||||||
|
DE(Corr)= -0.86898785E-01 E(Corr)= -397.57973840
|
||||||
|
NORM(A)= 0.10180685D+01
|
||||||
|
Iteration Nr. 2
|
||||||
|
**********************
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||||||
|
NAB= 8 NAA= 6 NBB= 1.
|
||||||
|
Norm of the A-vectors is 1.2549652D-01 conv= 1.00D-05.
|
||||||
|
RLE energy= -0.0892370467
|
||||||
|
DE(Corr)= -0.10252641 E(CORR)= -397.59536602 Delta=-1.56D-02
|
||||||
|
NORM(A)= 0.10190350D+01
|
||||||
|
Iteration Nr. 3
|
||||||
|
**********************
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||||||
|
NAB= 8 NAA= 6 NBB= 1.
|
||||||
|
Norm of the A-vectors is 1.1096084D-01 conv= 1.00D-05.
|
||||||
|
RLE energy= -0.0982346600
|
||||||
|
DE(Corr)= -0.10295776 E(CORR)= -397.59579737 Delta=-4.31D-04
|
||||||
|
NORM(A)= 0.10232068D+01
|
||||||
|
Iteration Nr. 4
|
||||||
|
**********************
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||||||
|
NAB= 8 NAA= 6 NBB= 1.
|
||||||
|
Norm of the A-vectors is 5.3165098D-02 conv= 1.00D-05.
|
||||||
|
RLE energy= -0.1053707373
|
||||||
|
DE(Corr)= -0.10482146 E(CORR)= -397.59766107 Delta=-1.86D-03
|
||||||
|
NORM(A)= 0.10269552D+01
|
||||||
|
Iteration Nr. 5
|
||||||
|
**********************
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||||||
|
NAB= 8 NAA= 6 NBB= 1.
|
||||||
|
Norm of the A-vectors is 7.1819949D-03 conv= 1.00D-05.
|
||||||
|
RLE energy= -0.1078121937
|
||||||
|
DE(Corr)= -0.10625336 E(CORR)= -397.59909297 Delta=-1.43D-03
|
||||||
|
NORM(A)= 0.10283249D+01
|
||||||
|
Iteration Nr. 6
|
||||||
|
**********************
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||||||
|
NAB= 8 NAA= 6 NBB= 1.
|
||||||
|
Norm of the A-vectors is 8.6595908D-03 conv= 1.00D-05.
|
||||||
|
RLE energy= -0.1064693658
|
||||||
|
DE(Corr)= -0.10673807 E(CORR)= -397.59957768 Delta=-4.85D-04
|
||||||
|
NORM(A)= 0.10275664D+01
|
||||||
|
Iteration Nr. 7
|
||||||
|
**********************
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||||||
|
NAB= 8 NAA= 6 NBB= 1.
|
||||||
|
Norm of the A-vectors is 6.9131594D-05 conv= 1.00D-05.
|
||||||
|
RLE energy= -0.1064762430
|
||||||
|
DE(Corr)= -0.10647187 E(CORR)= -397.59931148 Delta= 2.66D-04
|
||||||
|
NORM(A)= 0.10275712D+01
|
||||||
|
Iteration Nr. 8
|
||||||
|
**********************
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||||||
|
NAB= 8 NAA= 6 NBB= 1.
|
||||||
|
Norm of the A-vectors is 2.4446579D-05 conv= 1.00D-05.
|
||||||
|
RLE energy= -0.1064732366
|
||||||
|
DE(Corr)= -0.10647401 E(CORR)= -397.59931362 Delta=-2.13D-06
|
||||||
|
NORM(A)= 0.10275693D+01
|
||||||
|
Iteration Nr. 9
|
||||||
|
**********************
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||||||
|
NAB= 8 NAA= 6 NBB= 1.
|
||||||
|
Norm of the A-vectors is 2.2153485D-06 conv= 1.00D-05.
|
||||||
|
RLE energy= -0.1064732696
|
||||||
|
DE(Corr)= -0.10647326 E(CORR)= -397.59931287 Delta= 7.45D-07
|
||||||
|
NORM(A)= 0.10275694D+01
|
||||||
|
Iteration Nr. 10
|
||||||
|
**********************
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||||||
|
NAB= 8 NAA= 6 NBB= 1.
|
||||||
|
Norm of the A-vectors is 6.0776321D-07 conv= 1.00D-05.
|
||||||
|
RLE energy= -0.1064732858
|
||||||
|
DE(Corr)= -0.10647328 E(CORR)= -397.59931289 Delta=-1.78D-08
|
||||||
|
NORM(A)= 0.10275694D+01
|
||||||
|
CI/CC converged in 10 iterations to DelEn=-1.78D-08 Conv= 1.00D-07 ErrA1= 6.08D-07 Conv= 1.00D-05
|
||||||
|
Largest amplitude= 5.31D-02
|
||||||
|
Time for triples= 1.81 seconds.
|
||||||
|
T4(CCSD)= -0.11648048D-02
|
||||||
|
T5(CCSD)= -0.21002753D-04
|
||||||
|
CCSD(T)= -0.39760049870D+03
|
||||||
|
Discarding MO integrals.
|
||||||
|
Leave Link 913 at Wed Mar 27 11:20:03 2019, MaxMem= 33554432 cpu: 5.4
|
||||||
|
(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) (?A) (?A)
|
||||||
|
(?A)
|
||||||
|
Virtual (T2G) (?A) (?A) (?A) (T2G) (T2G) (T2G) (T2G) (T2G)
|
||||||
|
Unable to determine electronic state: an orbital has unidentified symmetry.
|
||||||
|
Alpha occ. eigenvalues -- -92.00878 -9.00883 -6.70116 -6.70116 -6.67959
|
||||||
|
Alpha occ. eigenvalues -- -0.98191 -0.47653 -0.47653 -0.41922
|
||||||
|
Alpha virt. eigenvalues -- 0.62433 0.63629 0.63629 0.67721 0.72823
|
||||||
|
Alpha virt. eigenvalues -- 0.72823 0.77194 0.77194 0.78637
|
||||||
|
Molecular Orbital Coefficients:
|
||||||
|
1 2 3 4 5
|
||||||
|
(A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O
|
||||||
|
Eigenvalues -- -92.00878 -9.00883 -6.70116 -6.70116 -6.67959
|
||||||
|
1 1 S 1S 1.00126 -0.27515 0.00000 0.00000 0.00000
|
||||||
|
2 2S -0.00450 1.03533 0.00000 0.00000 0.00000
|
||||||
|
3 3S 0.00070 0.03237 0.00000 0.00000 0.00000
|
||||||
|
4 4S -0.00036 -0.00966 0.00000 0.00000 0.00000
|
||||||
|
5 5PX 0.00000 0.00000 0.00000 0.99613 0.00000
|
||||||
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.99613
|
||||||
|
7 5PZ 0.00000 0.00000 0.99709 0.00000 0.00000
|
||||||
|
8 6PX 0.00000 0.00000 0.00000 0.01168 0.00000
|
||||||
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.01168
|
||||||
|
10 6PZ 0.00000 0.00000 0.00865 0.00000 0.00000
|
||||||
|
11 7PX 0.00000 0.00000 0.00000 -0.00065 0.00000
|
||||||
|
12 7PY 0.00000 0.00000 0.00000 0.00000 -0.00065
|
||||||
|
13 7PZ 0.00000 0.00000 0.00004 0.00000 0.00000
|
||||||
|
14 8D 0 -0.00001 -0.00013 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)--O O O O (T2G)--V
|
||||||
|
Eigenvalues -- -0.98191 -0.47653 -0.47653 -0.41922 0.62433
|
||||||
|
1 1 S 1S 0.07992 0.00000 0.00000 0.00000 -0.11104
|
||||||
|
2 2S -0.29701 0.00000 0.00000 0.00000 -0.20373
|
||||||
|
3 3S 0.51904 0.00000 0.00000 0.00000 -1.84636
|
||||||
|
4 4S 0.55699 0.00000 0.00000 0.00000 1.89090
|
||||||
|
5 5PX 0.00000 0.00000 0.00000 -0.26291 0.00000
|
||||||
|
6 5PY 0.00000 0.00000 -0.26291 0.00000 0.00000
|
||||||
|
7 5PZ 0.00000 -0.25282 0.00000 0.00000 0.00000
|
||||||
|
8 6PX 0.00000 0.00000 0.00000 0.62459 0.00000
|
||||||
|
9 6PY 0.00000 0.00000 0.62459 0.00000 0.00000
|
||||||
|
10 6PZ 0.00000 0.59201 0.00000 0.00000 0.00000
|
||||||
|
11 7PX 0.00000 0.00000 0.00000 0.51875 0.00000
|
||||||
|
12 7PY 0.00000 0.00000 0.51875 0.00000 0.00000
|
||||||
|
13 7PZ 0.00000 0.55016 0.00000 0.00000 0.00000
|
||||||
|
14 8D 0 0.00226 0.00000 0.00000 0.00000 0.01680
|
||||||
|
15 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
|
||||||
|
V V V (T2G)--V (T2G)--V
|
||||||
|
Eigenvalues -- 0.63629 0.63629 0.67721 0.72823 0.72823
|
||||||
|
1 1 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
5 5PX -0.30266 0.00000 0.00000 0.00000 0.00000
|
||||||
|
6 5PY 0.00000 -0.30266 0.00000 0.00000 0.00000
|
||||||
|
7 5PZ 0.00000 0.00000 -0.30804 0.00000 0.00000
|
||||||
|
8 6PX 1.21903 0.00000 0.00000 0.00000 0.00000
|
||||||
|
9 6PY 0.00000 1.21903 0.00000 0.00000 0.00000
|
||||||
|
10 6PZ 0.00000 0.00000 1.23521 0.00000 0.00000
|
||||||
|
11 7PX -1.18928 0.00000 0.00000 0.00000 0.00000
|
||||||
|
12 7PY 0.00000 -1.18928 0.00000 0.00000 0.00000
|
||||||
|
13 7PZ 0.00000 0.00000 -1.17508 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 1.00000 0.00000
|
||||||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 1.00000
|
||||||
|
16 17 18
|
||||||
|
(T2G)--V (T2G)--V (T2G)--V
|
||||||
|
Eigenvalues -- 0.77194 0.77194 0.78637
|
||||||
|
1 1 S 1S 0.00000 0.00000 0.00166
|
||||||
|
2 2S 0.00000 0.00000 0.00423
|
||||||
|
3 3S 0.00000 0.00000 0.02985
|
||||||
|
4 4S 0.00000 0.00000 -0.03303
|
||||||
|
5 5PX 0.00000 0.00000 0.00000
|
||||||
|
6 5PY 0.00000 0.00000 0.00000
|
||||||
|
7 5PZ 0.00000 0.00000 0.00000
|
||||||
|
8 6PX 0.00000 0.00000 0.00000
|
||||||
|
9 6PY 0.00000 0.00000 0.00000
|
||||||
|
10 6PZ 0.00000 0.00000 0.00000
|
||||||
|
11 7PX 0.00000 0.00000 0.00000
|
||||||
|
12 7PY 0.00000 0.00000 0.00000
|
||||||
|
13 7PZ 0.00000 0.00000 0.00000
|
||||||
|
14 8D 0 0.00000 0.00000 0.99986
|
||||||
|
15 8D+1 0.00000 1.00000 0.00000
|
||||||
|
16 8D-1 1.00000 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 S 1S 1.08462
|
||||||
|
2 2S -0.31312 1.16015
|
||||||
|
3 3S 0.03328 -0.12065 0.27045
|
||||||
|
4 4S 0.04681 -0.17544 0.28879 0.31034
|
||||||
|
5 5PX 0.00000 0.00000 0.00000 0.00000 1.06140
|
||||||
|
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 -0.15258
|
||||||
|
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 -0.13703
|
||||||
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
14 8D 0 0.00021 -0.00080 0.00117 0.00126 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 1.06140
|
||||||
|
7 5PZ 0.00000 1.05811
|
||||||
|
8 6PX 0.00000 0.00000 0.39025
|
||||||
|
9 6PY -0.15258 0.00000 0.00000 0.39025
|
||||||
|
10 6PZ 0.00000 -0.14104 0.00000 0.00000 0.35055
|
||||||
|
11 7PX 0.00000 0.00000 0.32400 0.00000 0.00000
|
||||||
|
12 7PY -0.13703 0.00000 0.00000 0.32400 0.00000
|
||||||
|
13 7PZ 0.00000 -0.13905 0.00000 0.00000 0.32570
|
||||||
|
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 0.26911
|
||||||
|
12 7PY 0.00000 0.26911
|
||||||
|
13 7PZ 0.00000 0.00000 0.30268
|
||||||
|
14 8D 0 0.00000 0.00000 0.00000 0.00001
|
||||||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
17 8D+2 0.00000 0.00000 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 S 1S 1.08462
|
||||||
|
2 2S -0.31312 1.16015
|
||||||
|
3 3S 0.03328 -0.12065 0.27045
|
||||||
|
4 4S 0.04681 -0.17544 0.28879 0.31034
|
||||||
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.99227
|
||||||
|
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 0.01163
|
||||||
|
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 -0.00065
|
||||||
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
14 8D 0 0.00021 -0.00080 0.00117 0.00126 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 0.99227
|
||||||
|
7 5PZ 0.00000 1.05811
|
||||||
|
8 6PX 0.00000 0.00000 0.00014
|
||||||
|
9 6PY 0.01163 0.00000 0.00000 0.00014
|
||||||
|
10 6PZ 0.00000 -0.14104 0.00000 0.00000 0.35055
|
||||||
|
11 7PX 0.00000 0.00000 -0.00001 0.00000 0.00000
|
||||||
|
12 7PY -0.00065 0.00000 0.00000 -0.00001 0.00000
|
||||||
|
13 7PZ 0.00000 -0.13905 0.00000 0.00000 0.32570
|
||||||
|
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 0.30268
|
||||||
|
14 8D 0 0.00000 0.00000 0.00000 0.00001
|
||||||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
17 8D+2 0.00000 0.00000 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 S 1S 2.16924
|
||||||
|
2 2S -0.17018 2.32029
|
||||||
|
3 3S -0.00305 -0.04137 0.54089
|
||||||
|
4 4S 0.00406 -0.10421 0.48919 0.62067
|
||||||
|
5 5PX 0.00000 0.00000 0.00000 0.00000 2.05367
|
||||||
|
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 -0.04673
|
||||||
|
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 -0.01229
|
||||||
|
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 2.05367
|
||||||
|
7 5PZ 0.00000 2.11623
|
||||||
|
8 6PX 0.00000 0.00000 0.39039
|
||||||
|
9 6PY -0.04673 0.00000 0.00000 0.39039
|
||||||
|
10 6PZ 0.00000 -0.09352 0.00000 0.00000 0.70110
|
||||||
|
11 7PX 0.00000 0.00000 0.20244 0.00000 0.00000
|
||||||
|
12 7PY -0.01229 0.00000 0.00000 0.20244 0.00000
|
||||||
|
13 7PZ 0.00000 -0.02483 0.00000 0.00000 0.40701
|
||||||
|
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 0.26911
|
||||||
|
12 7PY 0.00000 0.26911
|
||||||
|
13 7PZ 0.00000 0.00000 0.60536
|
||||||
|
14 8D 0 0.00000 0.00000 0.00000 0.00001
|
||||||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
17 8D+2 0.00000 0.00000 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 S 1S 2.00007 1.00004 1.00004 0.00000
|
||||||
|
2 2S 2.00453 1.00227 1.00227 0.00000
|
||||||
|
3 3S 0.98566 0.49283 0.49283 0.00000
|
||||||
|
4 4S 1.00972 0.50486 0.50486 0.00000
|
||||||
|
5 5PX 1.99465 0.99858 0.99607 0.00250
|
||||||
|
6 5PY 1.99465 0.99858 0.99607 0.00250
|
||||||
|
7 5PZ 1.99788 0.99894 0.99894 0.00000
|
||||||
|
8 6PX 0.54610 0.54211 0.00399 0.53812
|
||||||
|
9 6PY 0.54610 0.54211 0.00399 0.53812
|
||||||
|
10 6PZ 1.01459 0.50729 0.50729 0.00000
|
||||||
|
11 7PX 0.45925 0.45931 -0.00006 0.45937
|
||||||
|
12 7PY 0.45925 0.45931 -0.00006 0.45937
|
||||||
|
13 7PZ 0.98753 0.49377 0.49377 0.00000
|
||||||
|
14 8D 0 0.00001 0.00001 0.00001 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 S 16.000000
|
||||||
|
Atomic-Atomic Spin Densities.
|
||||||
|
1
|
||||||
|
1 S 2.000000
|
||||||
|
Mulliken charges and spin densities:
|
||||||
|
1 2
|
||||||
|
1 S 0.000000 2.000000
|
||||||
|
Sum of Mulliken charges = 0.00000 2.00000
|
||||||
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
||||||
|
1 2
|
||||||
|
1 S 0.000000 2.000000
|
||||||
|
Electronic spatial extent (au): <R**2>= 28.7621
|
||||||
|
Charge= 0.0000 electrons
|
||||||
|
Dipole moment (field-independent basis, Debye):
|
||||||
|
X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000
|
||||||
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
||||||
|
XX= -11.9403 YY= -11.9403 ZZ= -14.8054
|
||||||
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||||||
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
||||||
|
XX= 0.9550 YY= 0.9550 ZZ= -1.9100
|
||||||
|
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= -14.1470 YYYY= -14.1470 ZZZZ= -20.4837 XXXY= 0.0000
|
||||||
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
||||||
|
ZZZY= 0.0000 XXYY= -4.7157 XXZZ= -5.7718 YYZZ= -5.7718
|
||||||
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
||||||
|
N-N= 0.000000000000D+00 E-N=-9.469200301090D+02 KE= 3.974955882044D+02
|
||||||
|
Symmetry AG KE= 2.847376377888D+02
|
||||||
|
Symmetry B1G KE= 1.608954255529D-54
|
||||||
|
Symmetry B2G KE= 9.622882001129D-38
|
||||||
|
Symmetry B3G KE= 9.622882001128D-38
|
||||||
|
Symmetry AU KE= 0.000000000000D+00
|
||||||
|
Symmetry B1U KE= 3.871427061647D+01
|
||||||
|
Symmetry B2U KE= 3.702183989956D+01
|
||||||
|
Symmetry B3U KE= 3.702183989956D+01
|
||||||
|
Orbital energies and kinetic energies (alpha):
|
||||||
|
1 2
|
||||||
|
1 (A1G)--O -92.008779 121.179673
|
||||||
|
2 (A1G)--O -9.008833 18.723722
|
||||||
|
3 (T1U)--O -6.701161 17.610602
|
||||||
|
4 (T1U)--O -6.701161 17.579588
|
||||||
|
5 (T1U)--O -6.679589 17.579588
|
||||||
|
6 (A1G)--O -0.981910 2.465424
|
||||||
|
7 O -0.476533 1.746533
|
||||||
|
8 O -0.476533 1.862664
|
||||||
|
9 O -0.419216 1.862664
|
||||||
|
10 (T2G)--V 0.624327 2.856821
|
||||||
|
11 V 0.636294 2.722838
|
||||||
|
12 V 0.636294 2.722838
|
||||||
|
13 V 0.677209 2.807954
|
||||||
|
14 (T2G)--V 0.728229 1.676500
|
||||||
|
15 (T2G)--V 0.728229 1.676500
|
||||||
|
16 (T2G)--V 0.771941 1.676500
|
||||||
|
17 (T2G)--V 0.771941 1.676500
|
||||||
|
18 (T2G)--V 0.786368 1.676643
|
||||||
|
Total kinetic energy from orbitals= 4.012209157553D+02
|
||||||
|
Isotropic Fermi Contact Couplings
|
||||||
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
||||||
|
1 S(33) 0.00000 0.00000 0.00000 0.00000
|
||||||
|
--------------------------------------------------------
|
||||||
|
Center ---- Spin Dipole Couplings ----
|
||||||
|
3XX-RR 3YY-RR 3ZZ-RR
|
||||||
|
--------------------------------------------------------
|
||||||
|
1 Atom 1.989381 1.989381 -3.978762
|
||||||
|
--------------------------------------------------------
|
||||||
|
XY XZ YZ
|
||||||
|
--------------------------------------------------------
|
||||||
|
1 Atom 0.000000 0.000000 0.000000
|
||||||
|
--------------------------------------------------------
|
||||||
|
|
||||||
|
|
||||||
|
---------------------------------------------------------------------------------
|
||||||
|
Anisotropic Spin Dipole Couplings in Principal Axis System
|
||||||
|
---------------------------------------------------------------------------------
|
||||||
|
|
||||||
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
||||||
|
|
||||||
|
Baa -3.9788 -163.126 -58.207 -54.413 0.0000 0.0000 1.0000
|
||||||
|
1 S(33) Bbb 1.9894 81.563 29.104 27.206 1.0000 0.0000 0.0000
|
||||||
|
Bcc 1.9894 81.563 29.104 27.206 0.0000 1.0000 0.0000
|
||||||
|
|
||||||
|
|
||||||
|
---------------------------------------------------------------------------------
|
||||||
|
|
||||||
|
No NMR shielding tensors so no spin-rotation constants.
|
||||||
|
Leave Link 601 at Wed Mar 27 11:20:03 2019, MaxMem= 33554432 cpu: 0.3
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
||||||
|
1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\S1(3)\LOOS\27-Mar-2019\0
|
||||||
|
\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,3\S\\Version=ES64L-G09R
|
||||||
|
evD.01\HF=-397.4928396\MP2=-397.5813941\MP3=-397.5972981\PUHF=-397.492
|
||||||
|
8396\PMP2-0=-397.5813941\MP4SDQ=-397.5992278\CCSD=-397.5993129\CCSD(T)
|
||||||
|
=-397.6004987\RMSD=4.900e-09\PG=OH [O(S1)]\\@
|
||||||
|
|
||||||
|
|
||||||
|
ALL MEN WHO EXPLORE
|
||||||
|
DEPLORE
|
||||||
|
THAT FRUSTRATING HURDLE
|
||||||
|
THE GIRDLE.
|
||||||
|
|
||||||
|
-- COLIN FLETCHER
|
||||||
|
Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds.
|
||||||
|
File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1
|
||||||
|
Normal termination of Gaussian 09 at Wed Mar 27 11:20:03 2019.
|
2
G09/Large_core/Atoms/vdz/Si.g09_zmat
Normal file
2
G09/Large_core/Atoms/vdz/Si.g09_zmat
Normal file
@ -0,0 +1,2 @@
|
|||||||
|
0,3
|
||||||
|
Si
|
8
G09/Large_core/Atoms/vdz/Si.inp
Normal file
8
G09/Large_core/Atoms/vdz/Si.inp
Normal file
@ -0,0 +1,8 @@
|
|||||||
|
#p ROCCSD(T) cc-pVDZ pop=full gfprint
|
||||||
|
|
||||||
|
G2
|
||||||
|
|
||||||
|
0,3
|
||||||
|
Si
|
||||||
|
|
||||||
|
|
987
G09/Large_core/Atoms/vdz/Si.out
Normal file
987
G09/Large_core/Atoms/vdz/Si.out
Normal file
@ -0,0 +1,987 @@
|
|||||||
|
Entering Gaussian System, Link 0=g09
|
||||||
|
Input=Si.inp
|
||||||
|
Output=Si.out
|
||||||
|
Initial command:
|
||||||
|
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41712/Gau-1708.inp" -scrdir="/mnt/beegfs/tmpdir/41712/"
|
||||||
|
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 1709.
|
||||||
|
|
||||||
|
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
|
||||||
|
27-Mar-2019
|
||||||
|
******************************************
|
||||||
|
-------------------------------------
|
||||||
|
#p ROCCSD(T) cc-pVDZ pop=full gfprint
|
||||||
|
-------------------------------------
|
||||||
|
1/38=1/1;
|
||||||
|
2/12=2,17=6,18=5,40=1/2;
|
||||||
|
3/5=16,11=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=1/1,4;
|
||||||
|
9/5=7,14=2/13;
|
||||||
|
6/7=3/1;
|
||||||
|
99/5=1,9=1/99;
|
||||||
|
Leave Link 1 at Wed Mar 27 11:20:03 2019, MaxMem= 0 cpu: 0.1
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
|
||||||
|
--
|
||||||
|
G2
|
||||||
|
--
|
||||||
|
Symbolic Z-matrix:
|
||||||
|
Charge = 0 Multiplicity = 3
|
||||||
|
Si
|
||||||
|
|
||||||
|
NAtoms= 1 NQM= 1 NQMF= 0 NMMI= 0 NMMIF= 0
|
||||||
|
NMic= 0 NMicF= 0.
|
||||||
|
Isotopes and Nuclear Properties:
|
||||||
|
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
|
||||||
|
in nuclear magnetons)
|
||||||
|
|
||||||
|
Atom 1
|
||||||
|
IAtWgt= 28
|
||||||
|
AtmWgt= 27.9769284
|
||||||
|
NucSpn= 0
|
||||||
|
AtZEff= 0.0000000
|
||||||
|
NQMom= 0.0000000
|
||||||
|
NMagM= 0.0000000
|
||||||
|
AtZNuc= 14.0000000
|
||||||
|
Leave Link 101 at Wed Mar 27 11:20:04 2019, MaxMem= 33554432 cpu: 0.2
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
|
||||||
|
Input orientation:
|
||||||
|
---------------------------------------------------------------------
|
||||||
|
Center Atomic Atomic Coordinates (Angstroms)
|
||||||
|
Number Number Type X Y Z
|
||||||
|
---------------------------------------------------------------------
|
||||||
|
1 14 0 0.000000 0.000000 0.000000
|
||||||
|
---------------------------------------------------------------------
|
||||||
|
Stoichiometry Si(3)
|
||||||
|
Framework group OH[O(Si)]
|
||||||
|
Deg. of freedom 0
|
||||||
|
Full point group OH NOp 48
|
||||||
|
Largest Abelian subgroup D2H NOp 8
|
||||||
|
Largest concise Abelian subgroup C1 NOp 1
|
||||||
|
Standard orientation:
|
||||||
|
---------------------------------------------------------------------
|
||||||
|
Center Atomic Atomic Coordinates (Angstroms)
|
||||||
|
Number Number Type X Y Z
|
||||||
|
---------------------------------------------------------------------
|
||||||
|
1 14 0 0.000000 0.000000 0.000000
|
||||||
|
---------------------------------------------------------------------
|
||||||
|
Leave Link 202 at Wed Mar 27 11:20:04 2019, MaxMem= 33554432 cpu: 0.0
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
|
||||||
|
Standard basis: CC-pVDZ (5D, 7F)
|
||||||
|
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
|
||||||
|
Ernie: 10 primitive shells out of 50 were deleted.
|
||||||
|
AO basis set (Overlap normalization):
|
||||||
|
Atom Si1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.7886000000D+05 0.2702091351D-03
|
||||||
|
0.1182000000D+05 0.2095396936D-02
|
||||||
|
0.2692000000D+04 0.1084122576D-01
|
||||||
|
0.7634000000D+03 0.4363783127D-01
|
||||||
|
0.2496000000D+03 0.1375247993D+00
|
||||||
|
0.9028000000D+02 0.3163244534D+00
|
||||||
|
0.3529000000D+02 0.4179629285D+00
|
||||||
|
0.1451000000D+02 0.2098882371D+00
|
||||||
|
0.4053000000D+01 0.1615411384D-01
|
||||||
|
Atom Si1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.2692000000D+04 -0.6381459875D-04
|
||||||
|
0.7634000000D+03 -0.2017358541D-03
|
||||||
|
0.2496000000D+03 -0.3736158831D-02
|
||||||
|
0.9028000000D+02 -0.1629459583D-01
|
||||||
|
0.3529000000D+02 -0.8316291647D-01
|
||||||
|
0.1451000000D+02 -0.4542923975D-01
|
||||||
|
0.4053000000D+01 0.5166796286D+00
|
||||||
|
0.1482000000D+01 0.5842349871D+00
|
||||||
|
Atom Si1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.2692000000D+04 -0.2564766326D-05
|
||||||
|
0.7634000000D+03 0.9059832756D-05
|
||||||
|
0.9028000000D+02 0.5287894452D-03
|
||||||
|
0.3529000000D+02 0.1972166806D-02
|
||||||
|
0.1451000000D+02 0.4312525404D-02
|
||||||
|
0.4053000000D+01 -0.6824649980D-01
|
||||||
|
0.1482000000D+01 -0.3481863201D+00
|
||||||
|
0.2517000000D+00 0.1169658641D+01
|
||||||
|
Atom Si1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.9243000000D-01 0.1000000000D+01
|
||||||
|
Atom Si1 Shell 5 P 6 bf 5 - 7 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.3159000000D+03 0.3948866915D-02
|
||||||
|
0.7442000000D+02 0.3004244620D-01
|
||||||
|
0.2348000000D+02 0.1279721966D+00
|
||||||
|
0.8488000000D+01 0.3227405721D+00
|
||||||
|
0.3217000000D+01 0.4587505918D+00
|
||||||
|
0.1229000000D+01 0.2686619932D+00
|
||||||
|
Atom Si1 Shell 6 P 6 bf 8 - 10 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.7442000000D+02 0.4294247736D-03
|
||||||
|
0.2348000000D+02 -0.1915009785D-02
|
||||||
|
0.8488000000D+01 0.1313176898D-02
|
||||||
|
0.3217000000D+01 -0.3749655624D-01
|
||||||
|
0.1229000000D+01 0.7285614267D-01
|
||||||
|
0.2964000000D+00 0.9672092266D+00
|
||||||
|
Atom Si1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.8768000000D-01 0.1000000000D+01
|
||||||
|
Atom Si1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.2750000000D+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, 71 primitive gaussians, 19 cartesian basis functions
|
||||||
|
8 alpha electrons 6 beta electrons
|
||||||
|
nuclear repulsion energy 0.0000000000 Hartrees.
|
||||||
|
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
|
||||||
|
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
|
||||||
|
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
|
||||||
|
NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
|
||||||
|
Integral buffers will be 131072 words long.
|
||||||
|
Raffenetti 2 integral format.
|
||||||
|
Two-electron integral symmetry is turned on.
|
||||||
|
Leave Link 301 at Wed Mar 27 11:20:04 2019, MaxMem= 33554432 cpu: 0.1
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
|
||||||
|
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
|
||||||
|
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
|
||||||
|
One-electron integrals computed using PRISM.
|
||||||
|
NBasis= 18 RedAO= T EigKep= 4.01D-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 Wed Mar 27 11:20:04 2019, MaxMem= 33554432 cpu: 0.2
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
|
||||||
|
DipDrv: MaxL=1.
|
||||||
|
Leave Link 303 at Wed Mar 27 11:20:05 2019, MaxMem= 33554432 cpu: 0.1
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
|
||||||
|
ExpMin= 8.77D-02 ExpMax= 7.89D+04 ExpMxC= 2.69D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
|
||||||
|
Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
|
||||||
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
|
||||||
|
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
||||||
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
||||||
|
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
|
||||||
|
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
|
||||||
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||||||
|
Petite list used in FoFCou.
|
||||||
|
Harris En= -288.437399609051
|
||||||
|
JPrj=0 DoOrth=F DoCkMO=F.
|
||||||
|
Initial guess orbital symmetries:
|
||||||
|
Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U)
|
||||||
|
Virtual (T1U) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (T2G)
|
||||||
|
(T2G) (T2G)
|
||||||
|
Leave Link 401 at Wed Mar 27 11:20:05 2019, MaxMem= 33554432 cpu: 0.2
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
|
||||||
|
Restricted open shell SCF:
|
||||||
|
Using DIIS extrapolation, IDIIS= 1040.
|
||||||
|
Integral symmetry usage will be decided dynamically.
|
||||||
|
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=876837.
|
||||||
|
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:
|
||||||
|
Density matrix breaks symmetry, PCut= 1.00D-04
|
||||||
|
Density has only Abelian symmetry.
|
||||||
|
E= -288.840488363680
|
||||||
|
DIIS: error= 4.06D-02 at cycle 1 NSaved= 1.
|
||||||
|
NSaved= 1 IEnMin= 1 EnMin= -288.840488363680 IErMin= 1 ErrMin= 4.06D-02
|
||||||
|
ErrMax= 4.06D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-02 BMatP= 1.53D-02
|
||||||
|
IDIUse=3 WtCom= 5.94D-01 WtEn= 4.06D-01
|
||||||
|
Coeff-Com: 0.100D+01
|
||||||
|
Coeff-En: 0.100D+01
|
||||||
|
Coeff: 0.100D+01
|
||||||
|
Gap= 0.084 Goal= None Shift= 0.000
|
||||||
|
GapD= 0.084 DampG=0.500 DampE=0.500 DampFc=0.2500 IDamp=-1.
|
||||||
|
Damping current iteration by 2.50D-01
|
||||||
|
RMSDP=4.12D-03 MaxDP=2.42D-02 OVMax= 7.48D-03
|
||||||
|
|
||||||
|
Cycle 2 Pass 1 IDiag 1:
|
||||||
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
||||||
|
Density has only Abelian symmetry.
|
||||||
|
E= -288.841934400258 Delta-E= -0.001446036578 Rises=F Damp=T
|
||||||
|
DIIS: error= 3.03D-02 at cycle 2 NSaved= 2.
|
||||||
|
NSaved= 2 IEnMin= 2 EnMin= -288.841934400258 IErMin= 2 ErrMin= 3.03D-02
|
||||||
|
ErrMax= 3.03D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.44D-03 BMatP= 1.53D-02
|
||||||
|
IDIUse=3 WtCom= 6.97D-01 WtEn= 3.03D-01
|
||||||
|
Coeff-Com: -0.281D+01 0.381D+01
|
||||||
|
Coeff-En: 0.000D+00 0.100D+01
|
||||||
|
Coeff: -0.196D+01 0.296D+01
|
||||||
|
Gap= 0.076 Goal= None Shift= 0.000
|
||||||
|
RMSDP=2.55D-03 MaxDP=1.41D-02 DE=-1.45D-03 OVMax= 3.02D-05
|
||||||
|
|
||||||
|
Cycle 3 Pass 1 IDiag 1:
|
||||||
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
||||||
|
Density has only Abelian symmetry.
|
||||||
|
E= -288.846188067685 Delta-E= -0.004253667427 Rises=F Damp=F
|
||||||
|
DIIS: error= 3.07D-03 at cycle 3 NSaved= 3.
|
||||||
|
NSaved= 3 IEnMin= 3 EnMin= -288.846188067685 IErMin= 3 ErrMin= 3.07D-03
|
||||||
|
ErrMax= 3.07D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-04 BMatP= 8.44D-03
|
||||||
|
IDIUse=3 WtCom= 9.69D-01 WtEn= 3.07D-02
|
||||||
|
Coeff-Com: -0.116D+01 0.154D+01 0.623D+00
|
||||||
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
||||||
|
Coeff: -0.112D+01 0.149D+01 0.634D+00
|
||||||
|
Gap= 0.077 Goal= None Shift= 0.000
|
||||||
|
RMSDP=8.02D-04 MaxDP=9.92D-03 DE=-4.25D-03 OVMax= 1.39D-04
|
||||||
|
|
||||||
|
Cycle 4 Pass 1 IDiag 1:
|
||||||
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
||||||
|
Density has only Abelian symmetry.
|
||||||
|
E= -288.846367670229 Delta-E= -0.000179602544 Rises=F Damp=F
|
||||||
|
DIIS: error= 1.64D-03 at cycle 4 NSaved= 4.
|
||||||
|
NSaved= 4 IEnMin= 4 EnMin= -288.846367670229 IErMin= 4 ErrMin= 1.64D-03
|
||||||
|
ErrMax= 1.64D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.47D-05 BMatP= 1.33D-04
|
||||||
|
IDIUse=3 WtCom= 9.84D-01 WtEn= 1.64D-02
|
||||||
|
Coeff-Com: -0.254D+00 0.348D+00-0.687D+00 0.159D+01
|
||||||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||||||
|
Coeff: -0.250D+00 0.342D+00-0.676D+00 0.158D+01
|
||||||
|
Gap= 0.078 Goal= None Shift= 0.000
|
||||||
|
RMSDP=6.93D-04 MaxDP=8.22D-03 DE=-1.80D-04 OVMax= 1.28D-05
|
||||||
|
|
||||||
|
Cycle 5 Pass 1 IDiag 1:
|
||||||
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
||||||
|
Density has only Abelian symmetry.
|
||||||
|
E= -288.846432206881 Delta-E= -0.000064536651 Rises=F Damp=F
|
||||||
|
DIIS: error= 4.03D-04 at cycle 5 NSaved= 5.
|
||||||
|
NSaved= 5 IEnMin= 5 EnMin= -288.846432206881 IErMin= 5 ErrMin= 4.03D-04
|
||||||
|
ErrMax= 4.03D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-06 BMatP= 3.47D-05
|
||||||
|
IDIUse=3 WtCom= 9.96D-01 WtEn= 4.03D-03
|
||||||
|
Coeff-Com: 0.597D-01-0.811D-01 0.905D-01-0.619D+00 0.155D+01
|
||||||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||||||
|
Coeff: 0.595D-01-0.808D-01 0.901D-01-0.617D+00 0.155D+01
|
||||||
|
Gap= 0.078 Goal= None Shift= 0.000
|
||||||
|
RMSDP=2.96D-04 MaxDP=3.34D-03 DE=-6.45D-05 OVMax= 1.12D-05
|
||||||
|
|
||||||
|
Cycle 6 Pass 1 IDiag 1:
|
||||||
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
||||||
|
Density has only Abelian symmetry.
|
||||||
|
E= -288.846436619303 Delta-E= -0.000004412422 Rises=F Damp=F
|
||||||
|
DIIS: error= 8.53D-05 at cycle 6 NSaved= 6.
|
||||||
|
NSaved= 6 IEnMin= 6 EnMin= -288.846436619303 IErMin= 6 ErrMin= 8.53D-05
|
||||||
|
ErrMax= 8.53D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.08D-08 BMatP= 2.22D-06
|
||||||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||||
|
Coeff-Com: 0.181D-02-0.234D-02-0.668D-02 0.110D+00-0.177D+00 0.107D+01
|
||||||
|
Coeff: 0.181D-02-0.234D-02-0.668D-02 0.110D+00-0.177D+00 0.107D+01
|
||||||
|
Gap= 0.078 Goal= None Shift= 0.000
|
||||||
|
RMSDP=4.52D-05 MaxDP=5.40D-04 DE=-4.41D-06 OVMax= 1.90D-06
|
||||||
|
|
||||||
|
Cycle 7 Pass 1 IDiag 1:
|
||||||
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
||||||
|
Density has only Abelian symmetry.
|
||||||
|
E= -288.846436796349 Delta-E= -0.000000177047 Rises=F Damp=F
|
||||||
|
DIIS: error= 2.22D-06 at cycle 7 NSaved= 7.
|
||||||
|
NSaved= 7 IEnMin= 7 EnMin= -288.846436796349 IErMin= 7 ErrMin= 2.22D-06
|
||||||
|
ErrMax= 2.22D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.58D-11 BMatP= 9.08D-08
|
||||||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||||
|
Coeff-Com: 0.161D-03-0.223D-03 0.642D-03-0.162D-01 0.283D-01-0.183D+00
|
||||||
|
Coeff-Com: 0.117D+01
|
||||||
|
Coeff: 0.161D-03-0.223D-03 0.642D-03-0.162D-01 0.283D-01-0.183D+00
|
||||||
|
Coeff: 0.117D+01
|
||||||
|
Gap= 0.078 Goal= None Shift= 0.000
|
||||||
|
RMSDP=1.08D-06 MaxDP=1.30D-05 DE=-1.77D-07 OVMax= 1.98D-07
|
||||||
|
|
||||||
|
Cycle 8 Pass 1 IDiag 1:
|
||||||
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
||||||
|
Density has only Abelian symmetry.
|
||||||
|
E= -288.846436796475 Delta-E= -0.000000000126 Rises=F Damp=F
|
||||||
|
DIIS: error= 2.61D-07 at cycle 8 NSaved= 8.
|
||||||
|
NSaved= 8 IEnMin= 8 EnMin= -288.846436796475 IErMin= 8 ErrMin= 2.61D-07
|
||||||
|
ErrMax= 2.61D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.59D-13 BMatP= 6.58D-11
|
||||||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||||
|
Coeff-Com: -0.431D-05 0.599D-05-0.133D-04 0.412D-03-0.654D-03 0.161D-02
|
||||||
|
Coeff-Com: -0.175D-01 0.102D+01
|
||||||
|
Coeff: -0.431D-05 0.599D-05-0.133D-04 0.412D-03-0.654D-03 0.161D-02
|
||||||
|
Coeff: -0.175D-01 0.102D+01
|
||||||
|
Gap= 0.078 Goal= None Shift= 0.000
|
||||||
|
RMSDP=1.48D-07 MaxDP=1.76D-06 DE=-1.26D-10 OVMax= 3.22D-09
|
||||||
|
|
||||||
|
Cycle 9 Pass 1 IDiag 1:
|
||||||
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
||||||
|
Density has only Abelian symmetry.
|
||||||
|
E= -288.846436796477 Delta-E= -0.000000000002 Rises=F Damp=F
|
||||||
|
DIIS: error= 6.97D-09 at cycle 9 NSaved= 9.
|
||||||
|
NSaved= 9 IEnMin= 9 EnMin= -288.846436796477 IErMin= 9 ErrMin= 6.97D-09
|
||||||
|
ErrMax= 6.97D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.00D-16 BMatP= 8.59D-13
|
||||||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||||
|
Coeff-Com: 0.203D-06-0.280D-06 0.682D-06-0.179D-04 0.232D-04 0.113D-03
|
||||||
|
Coeff-Com: 0.251D-03-0.777D-01 0.108D+01
|
||||||
|
Coeff: 0.203D-06-0.280D-06 0.682D-06-0.179D-04 0.232D-04 0.113D-03
|
||||||
|
Coeff: 0.251D-03-0.777D-01 0.108D+01
|
||||||
|
Gap= 0.078 Goal= None Shift= 0.000
|
||||||
|
RMSDP=4.03D-09 MaxDP=4.76D-08 DE=-1.71D-12 OVMax= 2.28D-10
|
||||||
|
|
||||||
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
||||||
|
Density has only Abelian symmetry.
|
||||||
|
SCF Done: E(ROHF) = -288.846436796 A.U. after 9 cycles
|
||||||
|
NFock= 9 Conv=0.40D-08 -V/T= 2.0000
|
||||||
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0000 S= 1.0000
|
||||||
|
<L.S>= 0.000000000000E+00
|
||||||
|
KE= 2.888459701522D+02 PE=-6.894227624747D+02 EE= 1.117303555260D+02
|
||||||
|
Annihilation of the first spin contaminant:
|
||||||
|
S**2 before annihilation 2.0000, after 2.0000
|
||||||
|
Leave Link 502 at Wed Mar 27 11:20:05 2019, MaxMem= 33554432 cpu: 0.3
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
||||||
|
Windowed orbitals will be sorted by symmetry type.
|
||||||
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
||||||
|
Density has only Abelian symmetry.
|
||||||
|
GenMOA: NOpAll= 48 NOp2=8 NOpUse= 8 JSym2X=1
|
||||||
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
||||||
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
||||||
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
||||||
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
||||||
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
||||||
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||||||
|
Petite list used in FoFCou.
|
||||||
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0000 S= 1.0000
|
||||||
|
ExpMin= 8.77D-02 ExpMax= 7.89D+04 ExpMxC= 2.69D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
||||||
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
|
||||||
|
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
||||||
|
Largest valence mixing into a core orbital is 2.21D-04
|
||||||
|
Largest core mixing into a valence orbital is 1.35D-04
|
||||||
|
Largest valence mixing into a core orbital is 2.61D-04
|
||||||
|
Largest core mixing into a valence orbital is 1.75D-04
|
||||||
|
Range of M.O.s used for correlation: 6 18
|
||||||
|
NBasis= 18 NAE= 8 NBE= 6 NFC= 5 NFV= 0
|
||||||
|
NROrb= 13 NOA= 3 NOB= 1 NVA= 10 NVB= 12
|
||||||
|
Singles contribution to E2= -0.2208130719D-02
|
||||||
|
Leave Link 801 at Wed Mar 27 11:20:06 2019, MaxMem= 33554432 cpu: 0.3
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
||||||
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
||||||
|
Semi-Direct transformation.
|
||||||
|
ModeAB= 2 MOrb= 3 LenV= 33375041
|
||||||
|
LASXX= 326 LTotXX= 326 LenRXX= 326
|
||||||
|
LTotAB= 470 MaxLAS= 7410 LenRXY= 7410
|
||||||
|
NonZer= 8346 LenScr= 720896 LnRSAI= 0
|
||||||
|
LnScr1= 0 LExtra= 0 Total= 728632
|
||||||
|
MaxDsk= -1 SrtSym= F ITran= 4
|
||||||
|
DoSDTr: NPSUse= 1
|
||||||
|
JobTyp=1 Pass 1: I= 1 to 3.
|
||||||
|
(rs|ai) integrals will be sorted in core.
|
||||||
|
Complete sort for first half transformation.
|
||||||
|
First half transformation complete.
|
||||||
|
Complete sort for second half transformation.
|
||||||
|
Second half transformation complete.
|
||||||
|
ModeAB= 2 MOrb= 1 LenV= 33375041
|
||||||
|
LASXX= 126 LTotXX= 126 LenRXX= 2470
|
||||||
|
LTotAB= 113 MaxLAS= 2470 LenRXY= 113
|
||||||
|
NonZer= 2782 LenScr= 720896 LnRSAI= 0
|
||||||
|
LnScr1= 0 LExtra= 0 Total= 723479
|
||||||
|
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 = 0.4885363180D-02 E2= -0.7811643745D-02
|
||||||
|
alpha-beta T2 = 0.2596538478D-01 E2= -0.3827708939D-01
|
||||||
|
beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00
|
||||||
|
ANorm= 0.1016312473D+01
|
||||||
|
E2 = -0.4829686385D-01 EUMP2 = -0.28889473366033D+03
|
||||||
|
(S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01
|
||||||
|
E(PUHF)= -0.28884643680D+03 E(PMP2)= -0.28889473366D+03
|
||||||
|
Leave Link 804 at Wed Mar 27 11:20:06 2019, MaxMem= 33554432 cpu: 0.3
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
||||||
|
CIDS: MDV= 33554432.
|
||||||
|
Frozen-core window: NFC= 5 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=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= 3 NAA= 3 NBB= 0.
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
||||||
|
NAB= 3 NAA= 3 NBB= 0.
|
||||||
|
MP4(R+Q)= 0.16033914D-01
|
||||||
|
Maximum subspace dimension= 5
|
||||||
|
Norm of the A-vectors is 1.1344481D-02 conv= 1.00D-05.
|
||||||
|
RLE energy= -0.0470316636
|
||||||
|
E3= -0.14742085D-01 EROMP3= -0.28890947575D+03
|
||||||
|
E4(SDQ)= -0.37785811D-02 ROMP4(SDQ)= -0.28891325433D+03
|
||||||
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
||||||
|
DE(Corr)= -0.46995437E-01 E(Corr)= -288.89343223
|
||||||
|
NORM(A)= 0.10154178D+01
|
||||||
|
Iteration Nr. 2
|
||||||
|
**********************
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
||||||
|
NAB= 3 NAA= 3 NBB= 0.
|
||||||
|
Norm of the A-vectors is 1.2336575D-01 conv= 1.00D-05.
|
||||||
|
RLE energy= -0.0482629847
|
||||||
|
DE(Corr)= -0.61366628E-01 E(CORR)= -288.90780342 Delta=-1.44D-02
|
||||||
|
NORM(A)= 0.10162538D+01
|
||||||
|
Iteration Nr. 3
|
||||||
|
**********************
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
||||||
|
NAB= 3 NAA= 3 NBB= 0.
|
||||||
|
Norm of the A-vectors is 1.1604602D-01 conv= 1.00D-05.
|
||||||
|
RLE energy= -0.0767226906
|
||||||
|
DE(Corr)= -0.61721514E-01 E(CORR)= -288.90815831 Delta=-3.55D-04
|
||||||
|
NORM(A)= 0.10444495D+01
|
||||||
|
Iteration Nr. 4
|
||||||
|
**********************
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
||||||
|
NAB= 3 NAA= 3 NBB= 0.
|
||||||
|
Norm of the A-vectors is 5.7611009D-02 conv= 1.00D-05.
|
||||||
|
RLE energy= -0.0693958226
|
||||||
|
DE(Corr)= -0.70046082E-01 E(CORR)= -288.91648288 Delta=-8.32D-03
|
||||||
|
NORM(A)= 0.10357608D+01
|
||||||
|
Iteration Nr. 5
|
||||||
|
**********************
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
||||||
|
NAB= 3 NAA= 3 NBB= 0.
|
||||||
|
Norm of the A-vectors is 1.1554868D-02 conv= 1.00D-05.
|
||||||
|
RLE energy= -0.0671406985
|
||||||
|
DE(Corr)= -0.68033597E-01 E(CORR)= -288.91447039 Delta= 2.01D-03
|
||||||
|
NORM(A)= 0.10333383D+01
|
||||||
|
Iteration Nr. 6
|
||||||
|
**********************
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
||||||
|
NAB= 3 NAA= 3 NBB= 0.
|
||||||
|
Norm of the A-vectors is 2.3836546D-03 conv= 1.00D-05.
|
||||||
|
RLE energy= -0.0675322984
|
||||||
|
DE(Corr)= -0.67417400E-01 E(CORR)= -288.91385420 Delta= 6.16D-04
|
||||||
|
NORM(A)= 0.10337563D+01
|
||||||
|
Iteration Nr. 7
|
||||||
|
**********************
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
||||||
|
NAB= 3 NAA= 3 NBB= 0.
|
||||||
|
Norm of the A-vectors is 7.2697846D-05 conv= 1.00D-05.
|
||||||
|
RLE energy= -0.0675155100
|
||||||
|
DE(Corr)= -0.67524552E-01 E(CORR)= -288.91396135 Delta=-1.07D-04
|
||||||
|
NORM(A)= 0.10337388D+01
|
||||||
|
Iteration Nr. 8
|
||||||
|
**********************
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
||||||
|
NAB= 3 NAA= 3 NBB= 0.
|
||||||
|
Norm of the A-vectors is 4.2498824D-05 conv= 1.00D-05.
|
||||||
|
RLE energy= -0.0675218373
|
||||||
|
DE(Corr)= -0.67520194E-01 E(CORR)= -288.91395699 Delta= 4.36D-06
|
||||||
|
NORM(A)= 0.10337460D+01
|
||||||
|
Iteration Nr. 9
|
||||||
|
**********************
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
||||||
|
NAB= 3 NAA= 3 NBB= 0.
|
||||||
|
Norm of the A-vectors is 3.0796527D-06 conv= 1.00D-05.
|
||||||
|
RLE energy= -0.0675222535
|
||||||
|
DE(Corr)= -0.67522074E-01 E(CORR)= -288.91395887 Delta=-1.88D-06
|
||||||
|
NORM(A)= 0.10337464D+01
|
||||||
|
Iteration Nr. 10
|
||||||
|
**********************
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
||||||
|
NAB= 3 NAA= 3 NBB= 0.
|
||||||
|
Norm of the A-vectors is 7.8375078D-07 conv= 1.00D-05.
|
||||||
|
RLE energy= -0.0675221477
|
||||||
|
DE(Corr)= -0.67522193E-01 E(CORR)= -288.91395899 Delta=-1.19D-07
|
||||||
|
NORM(A)= 0.10337463D+01
|
||||||
|
Iteration Nr. 11
|
||||||
|
**********************
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
||||||
|
NAB= 3 NAA= 3 NBB= 0.
|
||||||
|
Norm of the A-vectors is 1.7860722D-07 conv= 1.00D-05.
|
||||||
|
RLE energy= -0.0675221658
|
||||||
|
DE(Corr)= -0.67522161E-01 E(CORR)= -288.91395896 Delta= 3.25D-08
|
||||||
|
NORM(A)= 0.10337463D+01
|
||||||
|
CI/CC converged in 11 iterations to DelEn= 3.25D-08 Conv= 1.00D-07 ErrA1= 1.79D-07 Conv= 1.00D-05
|
||||||
|
Dominant configurations:
|
||||||
|
***********************
|
||||||
|
Spin Case I J A B Value
|
||||||
|
ABAB 6 6 9 7 -0.106908D+00
|
||||||
|
Largest amplitude= 1.07D-01
|
||||||
|
Time for triples= 0.44 seconds.
|
||||||
|
T4(CCSD)= -0.10635458D-02
|
||||||
|
T5(CCSD)= -0.10009705D-04
|
||||||
|
CCSD(T)= -0.28891503251D+03
|
||||||
|
Discarding MO integrals.
|
||||||
|
Leave Link 913 at Wed Mar 27 11:20:12 2019, MaxMem= 33554432 cpu: 2.9
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
||||||
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
||||||
|
|
||||||
|
**********************************************************************
|
||||||
|
|
||||||
|
Population analysis using the SCF density.
|
||||||
|
|
||||||
|
**********************************************************************
|
||||||
|
|
||||||
|
Orbital symmetries:
|
||||||
|
Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (?A) (?A)
|
||||||
|
Virtual (?A) (T2G) (?A) (?A) (?A) (T2G) (T2G) (T2G) (T2G)
|
||||||
|
(T2G)
|
||||||
|
Unable to determine electronic state: an orbital has unidentified symmetry.
|
||||||
|
Alpha occ. eigenvalues -- -68.81442 -6.15932 -4.26576 -4.26576 -4.25754
|
||||||
|
Alpha occ. eigenvalues -- -0.61689 -0.29559 -0.29559
|
||||||
|
Alpha virt. eigenvalues -- -0.00574 0.37090 0.44769 0.44769 0.47591
|
||||||
|
Alpha virt. eigenvalues -- 0.49660 0.49660 0.51619 0.51619 0.52302
|
||||||
|
Molecular Orbital Coefficients:
|
||||||
|
1 2 3 4 5
|
||||||
|
(A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O
|
||||||
|
Eigenvalues -- -68.81442 -6.15932 -4.26576 -4.26576 -4.25754
|
||||||
|
1 1 Si 1S 1.00085 -0.26493 0.00000 0.00000 0.00000
|
||||||
|
2 2S -0.00318 1.03245 0.00000 0.00000 0.00000
|
||||||
|
3 3S 0.00054 0.02830 0.00000 0.00000 0.00000
|
||||||
|
4 4S -0.00028 -0.00988 0.00000 0.00000 0.00000
|
||||||
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.99466
|
||||||
|
6 5PY 0.00000 0.00000 0.00000 0.99466 0.00000
|
||||||
|
7 5PZ 0.00000 0.00000 0.99388 0.00000 0.00000
|
||||||
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.01841
|
||||||
|
9 6PY 0.00000 0.00000 0.00000 0.01841 0.00000
|
||||||
|
10 6PZ 0.00000 0.00000 0.02126 0.00000 0.00000
|
||||||
|
11 7PX 0.00000 0.00000 0.00000 0.00000 -0.00236
|
||||||
|
12 7PY 0.00000 0.00000 0.00000 -0.00236 0.00000
|
||||||
|
13 7PZ 0.00000 0.00000 -0.00354 0.00000 0.00000
|
||||||
|
14 8D 0 0.00001 0.00011 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)--O O O V (T2G)--V
|
||||||
|
Eigenvalues -- -0.61689 -0.29559 -0.29559 -0.00574 0.37090
|
||||||
|
1 1 Si 1S 0.06780 0.00000 0.00000 0.00000 -0.08873
|
||||||
|
2 2S -0.27601 0.00000 0.00000 0.00000 -0.12441
|
||||||
|
3 3S 0.53263 0.00000 0.00000 0.00000 -1.85851
|
||||||
|
4 4S 0.53773 0.00000 0.00000 0.00000 1.89041
|
||||||
|
5 5PX 0.00000 0.00000 -0.21672 0.00000 0.00000
|
||||||
|
6 5PY 0.00000 -0.21672 0.00000 0.00000 0.00000
|
||||||
|
7 5PZ 0.00000 0.00000 0.00000 -0.17655 0.00000
|
||||||
|
8 6PX 0.00000 0.00000 0.52767 0.00000 0.00000
|
||||||
|
9 6PY 0.00000 0.52767 0.00000 0.00000 0.00000
|
||||||
|
10 6PZ 0.00000 0.00000 0.00000 0.34933 0.00000
|
||||||
|
11 7PX 0.00000 0.00000 0.60030 0.00000 0.00000
|
||||||
|
12 7PY 0.00000 0.60030 0.00000 0.00000 0.00000
|
||||||
|
13 7PZ 0.00000 0.00000 0.00000 0.75472 0.00000
|
||||||
|
14 8D 0 -0.00313 0.00000 0.00000 0.00000 -0.01347
|
||||||
|
15 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
|
||||||
|
V V V (T2G)--V (T2G)--V
|
||||||
|
Eigenvalues -- 0.44769 0.44769 0.47591 0.49660 0.49660
|
||||||
|
1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
5 5PX -0.28440 0.00000 0.00000 0.00000 0.00000
|
||||||
|
6 5PY 0.00000 -0.28440 0.00000 0.00000 0.00000
|
||||||
|
7 5PZ 0.00000 0.00000 -0.31341 0.00000 0.00000
|
||||||
|
8 6PX 1.25755 0.00000 0.00000 0.00000 0.00000
|
||||||
|
9 6PY 0.00000 1.25755 0.00000 0.00000 0.00000
|
||||||
|
10 6PZ 0.00000 0.00000 1.31823 0.00000 0.00000
|
||||||
|
11 7PX -1.16221 0.00000 0.00000 0.00000 0.00000
|
||||||
|
12 7PY 0.00000 -1.16221 0.00000 0.00000 0.00000
|
||||||
|
13 7PZ 0.00000 0.00000 -1.06840 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 1.00000 0.00000
|
||||||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 1.00000
|
||||||
|
16 17 18
|
||||||
|
(T2G)--V (T2G)--V (T2G)--V
|
||||||
|
Eigenvalues -- 0.51619 0.51619 0.52302
|
||||||
|
1 1 Si 1S 0.00000 0.00000 -0.00096
|
||||||
|
2 2S 0.00000 0.00000 -0.00266
|
||||||
|
3 3S 0.00000 0.00000 -0.02337
|
||||||
|
4 4S 0.00000 0.00000 0.02714
|
||||||
|
5 5PX 0.00000 0.00000 0.00000
|
||||||
|
6 5PY 0.00000 0.00000 0.00000
|
||||||
|
7 5PZ 0.00000 0.00000 0.00000
|
||||||
|
8 6PX 0.00000 0.00000 0.00000
|
||||||
|
9 6PY 0.00000 0.00000 0.00000
|
||||||
|
10 6PZ 0.00000 0.00000 0.00000
|
||||||
|
11 7PX 0.00000 0.00000 0.00000
|
||||||
|
12 7PY 0.00000 0.00000 0.00000
|
||||||
|
13 7PZ 0.00000 0.00000 0.00000
|
||||||
|
14 8D 0 0.00000 0.00000 0.99990
|
||||||
|
15 8D+1 1.00000 0.00000 0.00000
|
||||||
|
16 8D-1 0.00000 1.00000 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 Si 1S 1.07649
|
||||||
|
2 2S -0.29543 1.14215
|
||||||
|
3 3S 0.02915 -0.11779 0.28449
|
||||||
|
4 4S 0.03880 -0.15862 0.28613 0.28926
|
||||||
|
5 5PX 0.00000 0.00000 0.00000 0.00000 1.03631
|
||||||
|
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 -0.09604
|
||||||
|
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 -0.13244
|
||||||
|
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 -0.00024 0.00098 -0.00166 -0.00168 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 1.03631
|
||||||
|
7 5PZ 0.00000 0.98779
|
||||||
|
8 6PX 0.00000 0.00000 0.27878
|
||||||
|
9 6PY -0.09604 0.00000 0.00000 0.27878
|
||||||
|
10 6PZ 0.00000 0.02113 0.00000 0.00000 0.00045
|
||||||
|
11 7PX 0.00000 0.00000 0.31672 0.00000 0.00000
|
||||||
|
12 7PY -0.13244 0.00000 0.00000 0.31672 0.00000
|
||||||
|
13 7PZ 0.00000 -0.00351 0.00000 0.00000 -0.00008
|
||||||
|
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 0.36036
|
||||||
|
12 7PY 0.00000 0.36036
|
||||||
|
13 7PZ 0.00000 0.00000 0.00001
|
||||||
|
14 8D 0 0.00000 0.00000 0.00000 0.00001
|
||||||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
17 8D+2 0.00000 0.00000 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 Si 1S 1.07649
|
||||||
|
2 2S -0.29543 1.14215
|
||||||
|
3 3S 0.02915 -0.11779 0.28449
|
||||||
|
4 4S 0.03880 -0.15862 0.28613 0.28926
|
||||||
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.98934
|
||||||
|
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 0.01831
|
||||||
|
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 -0.00235
|
||||||
|
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 -0.00024 0.00098 -0.00166 -0.00168 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 0.98934
|
||||||
|
7 5PZ 0.00000 0.98779
|
||||||
|
8 6PX 0.00000 0.00000 0.00034
|
||||||
|
9 6PY 0.01831 0.00000 0.00000 0.00034
|
||||||
|
10 6PZ 0.00000 0.02113 0.00000 0.00000 0.00045
|
||||||
|
11 7PX 0.00000 0.00000 -0.00004 0.00000 0.00000
|
||||||
|
12 7PY -0.00235 0.00000 0.00000 -0.00004 0.00000
|
||||||
|
13 7PZ 0.00000 -0.00351 0.00000 0.00000 -0.00008
|
||||||
|
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 0.00001
|
||||||
|
12 7PY 0.00000 0.00001
|
||||||
|
13 7PZ 0.00000 0.00000 0.00001
|
||||||
|
14 8D 0 0.00000 0.00000 0.00000 0.00001
|
||||||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
17 8D+2 0.00000 0.00000 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 Si 1S 2.15297
|
||||||
|
2 2S -0.15402 2.28430
|
||||||
|
3 3S -0.00169 -0.04363 0.56899
|
||||||
|
4 4S 0.00278 -0.08419 0.48835 0.57851
|
||||||
|
5 5PX 0.00000 0.00000 0.00000 0.00000 2.02565
|
||||||
|
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 -0.02281
|
||||||
|
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 -0.01086
|
||||||
|
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 2.02565
|
||||||
|
7 5PZ 0.00000 1.97558
|
||||||
|
8 6PX 0.00000 0.00000 0.27911
|
||||||
|
9 6PY -0.02281 0.00000 0.00000 0.27911
|
||||||
|
10 6PZ 0.00000 0.01241 0.00000 0.00000 0.00090
|
||||||
|
11 7PX 0.00000 0.00000 0.20111 0.00000 0.00000
|
||||||
|
12 7PY -0.01086 0.00000 0.00000 0.20111 0.00000
|
||||||
|
13 7PZ 0.00000 -0.00057 0.00000 0.00000 -0.00010
|
||||||
|
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 0.36037
|
||||||
|
12 7PY 0.00000 0.36037
|
||||||
|
13 7PZ 0.00000 0.00000 0.00003
|
||||||
|
14 8D 0 0.00000 0.00000 0.00000 0.00002
|
||||||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
17 8D+2 0.00000 0.00000 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 Si 1S 2.00004 1.00002 1.00002 0.00000
|
||||||
|
2 2S 2.00247 1.00123 1.00123 0.00000
|
||||||
|
3 3S 1.01202 0.50601 0.50601 0.00000
|
||||||
|
4 4S 0.98545 0.49273 0.49273 0.00000
|
||||||
|
5 5PX 1.99197 0.99744 0.99453 0.00292
|
||||||
|
6 5PY 1.99197 0.99744 0.99453 0.00292
|
||||||
|
7 5PZ 1.98742 0.99371 0.99371 0.00000
|
||||||
|
8 6PX 0.45741 0.45173 0.00569 0.44604
|
||||||
|
9 6PY 0.45741 0.45173 0.00569 0.44604
|
||||||
|
10 6PZ 0.01321 0.00661 0.00661 0.00000
|
||||||
|
11 7PX 0.55062 0.55083 -0.00021 0.55104
|
||||||
|
12 7PY 0.55062 0.55083 -0.00021 0.55104
|
||||||
|
13 7PZ -0.00064 -0.00032 -0.00032 0.00000
|
||||||
|
14 8D 0 0.00002 0.00001 0.00001 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 Si 14.000000
|
||||||
|
Atomic-Atomic Spin Densities.
|
||||||
|
1
|
||||||
|
1 Si 2.000000
|
||||||
|
Mulliken charges and spin densities:
|
||||||
|
1 2
|
||||||
|
1 Si 0.000000 2.000000
|
||||||
|
Sum of Mulliken charges = 0.00000 2.00000
|
||||||
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
||||||
|
1 2
|
||||||
|
1 Si 0.000000 2.000000
|
||||||
|
Electronic spatial extent (au): <R**2>= 31.8062
|
||||||
|
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= -15.8465 YY= -15.8465 ZZ= -11.0874
|
||||||
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||||||
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
||||||
|
XX= -1.5864 YY= -1.5864 ZZ= 3.1727
|
||||||
|
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= -34.0889 YYYY= -34.0889 ZZZZ= -16.9047 XXXY= 0.0000
|
||||||
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
||||||
|
ZZZY= 0.0000 XXYY= -11.3630 XXZZ= -8.4989 YYZZ= -8.4989
|
||||||
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
||||||
|
N-N= 0.000000000000D+00 E-N=-6.894227627291D+02 KE= 2.888459701522D+02
|
||||||
|
Symmetry AG KE= 2.137801735718D+02
|
||||||
|
Symmetry B1G KE= 0.000000000000D+00
|
||||||
|
Symmetry B2G KE= 1.062646001917D-37
|
||||||
|
Symmetry B3G KE= 1.062646001919D-37
|
||||||
|
Symmetry AU KE= 0.000000000000D+00
|
||||||
|
Symmetry B1U KE= 2.437117662991D+01
|
||||||
|
Symmetry B2U KE= 2.534730997526D+01
|
||||||
|
Symmetry B3U KE= 2.534730997526D+01
|
||||||
|
Orbital energies and kinetic energies (alpha):
|
||||||
|
1 2
|
||||||
|
1 (A1G)--O -68.814422 92.243217
|
||||||
|
2 (A1G)--O -6.159317 13.264174
|
||||||
|
3 (T1U)--O -4.265756 12.185588
|
||||||
|
4 (T1U)--O -4.265756 12.203188
|
||||||
|
5 (T1U)--O -4.257544 12.203188
|
||||||
|
6 (A1G)--O -0.616885 1.382696
|
||||||
|
7 O -0.295590 0.940934
|
||||||
|
8 O -0.295590 0.940934
|
||||||
|
9 V -0.005742 0.675704
|
||||||
|
10 (T2G)--V 0.370897 1.517525
|
||||||
|
11 V 0.447692 1.720443
|
||||||
|
12 V 0.447692 1.720443
|
||||||
|
13 V 0.475909 2.003272
|
||||||
|
14 (T2G)--V 0.496597 0.962500
|
||||||
|
15 (T2G)--V 0.496597 0.962500
|
||||||
|
16 (T2G)--V 0.516187 0.962500
|
||||||
|
17 (T2G)--V 0.516187 0.962500
|
||||||
|
18 (T2G)--V 0.523016 0.962493
|
||||||
|
Total kinetic energy from orbitals= 2.907278371655D+02
|
||||||
|
Isotropic Fermi Contact Couplings
|
||||||
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
||||||
|
1 Si(29) 0.00000 0.00000 0.00000 0.00000
|
||||||
|
--------------------------------------------------------
|
||||||
|
Center ---- Spin Dipole Couplings ----
|
||||||
|
3XX-RR 3YY-RR 3ZZ-RR
|
||||||
|
--------------------------------------------------------
|
||||||
|
1 Atom 0.813609 0.813609 -1.627219
|
||||||
|
--------------------------------------------------------
|
||||||
|
XY XZ YZ
|
||||||
|
--------------------------------------------------------
|
||||||
|
1 Atom 0.000000 0.000000 0.000000
|
||||||
|
--------------------------------------------------------
|
||||||
|
|
||||||
|
|
||||||
|
---------------------------------------------------------------------------------
|
||||||
|
Anisotropic Spin Dipole Couplings in Principal Axis System
|
||||||
|
---------------------------------------------------------------------------------
|
||||||
|
|
||||||
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
||||||
|
|
||||||
|
Baa -1.6272 172.622 61.596 57.580 0.0000 0.0000 1.0000
|
||||||
|
1 Si(29) Bbb 0.8136 -86.311 -30.798 -28.790 0.0000 1.0000 0.0000
|
||||||
|
Bcc 0.8136 -86.311 -30.798 -28.790 1.0000 0.0000 0.0000
|
||||||
|
|
||||||
|
|
||||||
|
---------------------------------------------------------------------------------
|
||||||
|
|
||||||
|
No NMR shielding tensors so no spin-rotation constants.
|
||||||
|
Leave Link 601 at Wed Mar 27 11:20:12 2019, MaxMem= 33554432 cpu: 0.3
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
||||||
|
1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\Si1(3)\LOOS\27-Mar-2019\
|
||||||
|
0\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,3\Si\\Version=ES64L-G0
|
||||||
|
9RevD.01\HF=-288.8464368\MP2=-288.8947337\MP3=-288.9094757\PUHF=-288.8
|
||||||
|
464368\PMP2-0=-288.8947337\MP4SDQ=-288.9132543\CCSD=-288.913959\CCSD(T
|
||||||
|
)=-288.9150325\RMSD=4.026e-09\PG=OH [O(Si1)]\\@
|
||||||
|
|
||||||
|
|
||||||
|
THOUGH I SPEAK WITH THE TONGUES OF MEN AND OF ANGELS,
|
||||||
|
AND HAVE NOT LOVE,
|
||||||
|
I AM BECOME AS SOUNDING BRASS, A TINKLING CYMBAL.
|
||||||
|
AND THOUGH I HAVE THE GIFT OF PROPHECY,
|
||||||
|
AND UNDERSTAND ALL MYSTERIES, AND ALL KNOWLEDGE.
|
||||||
|
AND THOUGH I HAVE ALL FAITH, SO THAT I COULD REMOVE MOUNTAINS,
|
||||||
|
AND HAVE NOT LOVE, I AM NOTHING.
|
||||||
|
AND THOUGH I BESTOW ALL MY GOODS TO FEED THE POOR,
|
||||||
|
AND THOUGH I GIVE MY BODY TO BE BURNED,
|
||||||
|
AND HAVE NOT LOVE IT PROFITETH ME NOTHING.
|
||||||
|
LOVE SUFFERETH LONG, AND IS KIND,
|
||||||
|
LOVE ENVIETH NOT,
|
||||||
|
LOVE VAUNTETH NOT ITSELF, IS NOT PUFFED UP,
|
||||||
|
DOTH NOT BEHAVE ITSELF UNSEEMLY, SEEKETH NOT HER OWN,
|
||||||
|
IS NOT EASILY PROVOKED, THINKETH NO EVIL,
|
||||||
|
REJOICETH NOT IN INIQUITY, BUT REJOICETH IN THE TRUTH,
|
||||||
|
BEARETH ALL THINGS, BELIEVETH ALL THINGS,
|
||||||
|
HOPETH ALL THINGS, ENDURETH ALL THINGS.
|
||||||
|
LOVE NEVER FAILETH, BUT WHETHER THERE BE PROPHECIES, THEY SHALL FAIL,
|
||||||
|
WHETHER THERE BE TONGUES, THEY SHALL CEASE,
|
||||||
|
WHETHER THERE BE KNOWLEDGE, IT SHALL VANISH AWAY.
|
||||||
|
FOR WE KNOW IN PART, AND WE PROPHESY IN PART.
|
||||||
|
BUT WHEN THAT WHICH IS PERFECT IS COME, THEN THAT WHICH IS IN PART
|
||||||
|
SHALL BE DONE AWAY.
|
||||||
|
WHEN I WAS A CHILD, I SPAKE AS A CHILD, I UNDERSTOOD AS A CHILD,
|
||||||
|
I THOUGHT AS A CHILD.
|
||||||
|
BUT WHEN I BECAME A MAN, I PUT AWAY CHILDISH THINGS.
|
||||||
|
FOR NOW WE SEE THROUGH A GLASS, DARKLY, BUT THEN FACE TO FACE.
|
||||||
|
NOW I KNOW IN PART. BUT THEN SHALL I KNOW EVEN AS ALSO I AM KNOWN.
|
||||||
|
AND NOW ABIDETH FAITH, HOPE AND LOVE, THESE THREE.
|
||||||
|
BUT THE GREATEST OF THESE IS LOVE.
|
||||||
|
|
||||||
|
I CORINTHIANS 13
|
||||||
|
Job cpu time: 0 days 0 hours 0 minutes 5.3 seconds.
|
||||||
|
File lengths (MBytes): RWF= 48 Int= 0 D2E= 0 Chk= 1 Scr= 1
|
||||||
|
Normal termination of Gaussian 09 at Wed Mar 27 11:20:13 2019.
|
4
G09/Large_core/Atoms/vdz/ccsdt_fc_vdz.template
Normal file
4
G09/Large_core/Atoms/vdz/ccsdt_fc_vdz.template
Normal file
@ -0,0 +1,4 @@
|
|||||||
|
#p ROCCSD(T) cc-pVDZ pop=full gfprint
|
||||||
|
|
||||||
|
G2
|
||||||
|
|
8
G09/Large_core/Atoms/vdz/create_ezfio.sh
Executable file
8
G09/Large_core/Atoms/vdz/create_ezfio.sh
Executable file
@ -0,0 +1,8 @@
|
|||||||
|
#! /bin/bash
|
||||||
|
|
||||||
|
for OUT in $( ls *.out ); do
|
||||||
|
MOL=${OUT%.*}
|
||||||
|
qp_convert_output_to_ezfio -o ${MOL} ${MOL}.out
|
||||||
|
done
|
||||||
|
|
||||||
|
|
19
G09/Large_core/Atoms/vdz/create_input.sh
Executable file
19
G09/Large_core/Atoms/vdz/create_input.sh
Executable file
@ -0,0 +1,19 @@
|
|||||||
|
#! /bin/bash
|
||||||
|
|
||||||
|
if [ $# != 1 ]
|
||||||
|
then
|
||||||
|
echo "Please provide template file"
|
||||||
|
fi
|
||||||
|
|
||||||
|
if [ $# = 1 ]
|
||||||
|
then
|
||||||
|
|
||||||
|
for XYZ in $( ls *.g09_zmat ); do
|
||||||
|
MOL=${XYZ%.*}
|
||||||
|
cat $1 ${MOL}.g09_zmat > ${MOL}.inp
|
||||||
|
echo >> ${MOL}.inp
|
||||||
|
echo >> ${MOL}.inp
|
||||||
|
done
|
||||||
|
|
||||||
|
fi
|
||||||
|
|
15
G09/Large_core/Atoms/vdz/list_atoms
Normal file
15
G09/Large_core/Atoms/vdz/list_atoms
Normal file
@ -0,0 +1,15 @@
|
|||||||
|
list_atom="
|
||||||
|
Be
|
||||||
|
Cl
|
||||||
|
C
|
||||||
|
F
|
||||||
|
H
|
||||||
|
Li
|
||||||
|
Mg
|
||||||
|
Na
|
||||||
|
N
|
||||||
|
O
|
||||||
|
P
|
||||||
|
Si
|
||||||
|
S
|
||||||
|
"
|
10
G09/Large_core/Atoms/vdz/run_g09.sh
Executable file
10
G09/Large_core/Atoms/vdz/run_g09.sh
Executable file
@ -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
|
||||||
|
|
24
G09/Large_core/Atoms/vdz/slurm-41712.out
Normal file
24
G09/Large_core/Atoms/vdz/slurm-41712.out
Normal file
@ -0,0 +1,24 @@
|
|||||||
|
Error: segmentation violation
|
||||||
|
rax 0000000000000000, rbx 00000000013dc140, rcx ffffffffffffffff
|
||||||
|
rdx 0000000000000694, rsp 00007ffeb1426fd8, rbp 00007ffeb1427000
|
||||||
|
rsi 000000000000000b, rdi 0000000000000694, r8 00007f5005e55740
|
||||||
|
r9 0000000000000000, r10 00007ffeb1426a60, r11 0000000000000206
|
||||||
|
r12 00007ffeb1427500, r13 000000000238f520, r14 00000000013c5630
|
||||||
|
r15 00007f4ff5154ce0
|
||||||
|
--- traceback not available
|
||||||
|
Error: segmentation violation
|
||||||
|
rax 0000000000000000, rbx 00000000013dc140, rcx ffffffffffffffff
|
||||||
|
rdx 0000000000000696, rsp 00007ffffa784978, rbp 00007ffffa7849a0
|
||||||
|
rsi 000000000000000b, rdi 0000000000000696, r8 00007f9a34445740
|
||||||
|
r9 0000000000000000, r10 00007ffffa7843e0, r11 0000000000000206
|
||||||
|
r12 00007ffffa784ea0, r13 000000000238f520, r14 00000000013c5630
|
||||||
|
r15 00007f9a2374a9a8
|
||||||
|
--- traceback not available
|
||||||
|
Error: segmentation violation
|
||||||
|
rax 0000000000000000, rbx 00000000013dc140, rcx ffffffffffffffff
|
||||||
|
rdx 000000000000069d, rsp 00007ffd21c6ffe8, rbp 00007ffd21c70010
|
||||||
|
rsi 000000000000000b, rdi 000000000000069d, r8 00007f802ff98740
|
||||||
|
r9 0000000000000000, r10 00007ffd21c6fa60, r11 0000000000000206
|
||||||
|
r12 00007ffd21c70510, r13 000000000238f520, r14 00000000013c5630
|
||||||
|
r15 00007f801f2a43f8
|
||||||
|
--- traceback not available
|
2
G09/Large_core/Atoms/vtz/Be.g09_zmat
Normal file
2
G09/Large_core/Atoms/vtz/Be.g09_zmat
Normal file
@ -0,0 +1,2 @@
|
|||||||
|
0,1
|
||||||
|
Be
|
8
G09/Large_core/Atoms/vtz/Be.inp
Normal file
8
G09/Large_core/Atoms/vtz/Be.inp
Normal file
@ -0,0 +1,8 @@
|
|||||||
|
#p ROCCSD(T) cc-pVTZ pop=full gfprint
|
||||||
|
|
||||||
|
G2
|
||||||
|
|
||||||
|
0,1
|
||||||
|
Be
|
||||||
|
|
||||||
|
|
1232
G09/Large_core/Atoms/vtz/Be.out
Normal file
1232
G09/Large_core/Atoms/vtz/Be.out
Normal file
File diff suppressed because it is too large
Load Diff
2
G09/Large_core/Atoms/vtz/C.g09_zmat
Normal file
2
G09/Large_core/Atoms/vtz/C.g09_zmat
Normal file
@ -0,0 +1,2 @@
|
|||||||
|
0,3
|
||||||
|
C
|
8
G09/Large_core/Atoms/vtz/C.inp
Normal file
8
G09/Large_core/Atoms/vtz/C.inp
Normal file
@ -0,0 +1,8 @@
|
|||||||
|
#p ROCCSD(T) cc-pVTZ pop=full gfprint
|
||||||
|
|
||||||
|
G2
|
||||||
|
|
||||||
|
0,3
|
||||||
|
C
|
||||||
|
|
||||||
|
|
1304
G09/Large_core/Atoms/vtz/C.out
Normal file
1304
G09/Large_core/Atoms/vtz/C.out
Normal file
File diff suppressed because it is too large
Load Diff
2
G09/Large_core/Atoms/vtz/Cl.g09_zmat
Normal file
2
G09/Large_core/Atoms/vtz/Cl.g09_zmat
Normal file
@ -0,0 +1,2 @@
|
|||||||
|
0,2
|
||||||
|
Cl
|
8
G09/Large_core/Atoms/vtz/Cl.inp
Normal file
8
G09/Large_core/Atoms/vtz/Cl.inp
Normal file
@ -0,0 +1,8 @@
|
|||||||
|
#p ROCCSD(T) cc-pVTZ pop=full gfprint
|
||||||
|
|
||||||
|
G2
|
||||||
|
|
||||||
|
0,2
|
||||||
|
Cl
|
||||||
|
|
||||||
|
|
1434
G09/Large_core/Atoms/vtz/Cl.out
Normal file
1434
G09/Large_core/Atoms/vtz/Cl.out
Normal file
File diff suppressed because it is too large
Load Diff
2
G09/Large_core/Atoms/vtz/F.g09_zmat
Normal file
2
G09/Large_core/Atoms/vtz/F.g09_zmat
Normal file
@ -0,0 +1,2 @@
|
|||||||
|
0,2
|
||||||
|
F
|
8
G09/Large_core/Atoms/vtz/F.inp
Normal file
8
G09/Large_core/Atoms/vtz/F.inp
Normal file
@ -0,0 +1,8 @@
|
|||||||
|
#p ROCCSD(T) cc-pVTZ pop=full gfprint
|
||||||
|
|
||||||
|
G2
|
||||||
|
|
||||||
|
0,2
|
||||||
|
F
|
||||||
|
|
||||||
|
|
1240
G09/Large_core/Atoms/vtz/F.out
Normal file
1240
G09/Large_core/Atoms/vtz/F.out
Normal file
File diff suppressed because it is too large
Load Diff
2
G09/Large_core/Atoms/vtz/H.g09_zmat
Normal file
2
G09/Large_core/Atoms/vtz/H.g09_zmat
Normal file
@ -0,0 +1,2 @@
|
|||||||
|
0,2
|
||||||
|
H
|
8
G09/Large_core/Atoms/vtz/H.inp
Normal file
8
G09/Large_core/Atoms/vtz/H.inp
Normal file
@ -0,0 +1,8 @@
|
|||||||
|
#p ROCCSD(T) cc-pVTZ pop=full gfprint
|
||||||
|
|
||||||
|
G2
|
||||||
|
|
||||||
|
0,2
|
||||||
|
H
|
||||||
|
|
||||||
|
|
513
G09/Large_core/Atoms/vtz/H.out
Normal file
513
G09/Large_core/Atoms/vtz/H.out
Normal file
@ -0,0 +1,513 @@
|
|||||||
|
Entering Gaussian System, Link 0=g09
|
||||||
|
Input=H.inp
|
||||||
|
Output=H.out
|
||||||
|
Initial command:
|
||||||
|
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41714/Gau-1754.inp" -scrdir="/mnt/beegfs/tmpdir/41714/"
|
||||||
|
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 1755.
|
||||||
|
|
||||||
|
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
|
||||||
|
27-Mar-2019
|
||||||
|
******************************************
|
||||||
|
-------------------------------------
|
||||||
|
#p ROCCSD(T) cc-pVTZ pop=full gfprint
|
||||||
|
-------------------------------------
|
||||||
|
1/38=1/1;
|
||||||
|
2/12=2,17=6,18=5,40=1/2;
|
||||||
|
3/5=16,6=1,11=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=1/1,4;
|
||||||
|
9/5=7,14=2/13;
|
||||||
|
6/7=3/1;
|
||||||
|
99/5=1,9=1/99;
|
||||||
|
Leave Link 1 at Wed Mar 27 11:22:11 2019, MaxMem= 0 cpu: 0.1
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
|
||||||
|
--
|
||||||
|
G2
|
||||||
|
--
|
||||||
|
Symbolic Z-matrix:
|
||||||
|
Charge = 0 Multiplicity = 2
|
||||||
|
H
|
||||||
|
|
||||||
|
NAtoms= 1 NQM= 1 NQMF= 0 NMMI= 0 NMMIF= 0
|
||||||
|
NMic= 0 NMicF= 0.
|
||||||
|
Isotopes and Nuclear Properties:
|
||||||
|
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
|
||||||
|
in nuclear magnetons)
|
||||||
|
|
||||||
|
Atom 1
|
||||||
|
IAtWgt= 1
|
||||||
|
AtmWgt= 1.0078250
|
||||||
|
NucSpn= 1
|
||||||
|
AtZEff= 0.0000000
|
||||||
|
NQMom= 0.0000000
|
||||||
|
NMagM= 2.7928460
|
||||||
|
AtZNuc= 1.0000000
|
||||||
|
Leave Link 101 at Wed Mar 27 11:22:11 2019, MaxMem= 33554432 cpu: 0.2
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
|
||||||
|
Input orientation:
|
||||||
|
---------------------------------------------------------------------
|
||||||
|
Center Atomic Atomic Coordinates (Angstroms)
|
||||||
|
Number Number Type X Y Z
|
||||||
|
---------------------------------------------------------------------
|
||||||
|
1 1 0 0.000000 0.000000 0.000000
|
||||||
|
---------------------------------------------------------------------
|
||||||
|
Stoichiometry H(2)
|
||||||
|
Framework group OH[O(H)]
|
||||||
|
Deg. of freedom 0
|
||||||
|
Full point group OH NOp 48
|
||||||
|
Largest Abelian subgroup D2H NOp 8
|
||||||
|
Largest concise Abelian subgroup C1 NOp 1
|
||||||
|
Standard orientation:
|
||||||
|
---------------------------------------------------------------------
|
||||||
|
Center Atomic Atomic Coordinates (Angstroms)
|
||||||
|
Number Number Type X Y Z
|
||||||
|
---------------------------------------------------------------------
|
||||||
|
1 1 0 0.000000 0.000000 0.000000
|
||||||
|
---------------------------------------------------------------------
|
||||||
|
Leave Link 202 at Wed Mar 27 11:22:11 2019, MaxMem= 33554432 cpu: 0.0
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
|
||||||
|
Standard basis: CC-pVTZ (5D, 7F)
|
||||||
|
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
|
||||||
|
AO basis set (Overlap normalization):
|
||||||
|
Atom H1 Shell 1 S 3 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.3387000000D+02 0.2549486323D-01
|
||||||
|
0.5095000000D+01 0.1903627659D+00
|
||||||
|
0.1159000000D+01 0.8521620222D+00
|
||||||
|
Atom H1 Shell 2 S 1 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.3258000000D+00 0.1000000000D+01
|
||||||
|
Atom H1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.1027000000D+00 0.1000000000D+01
|
||||||
|
Atom H1 Shell 4 P 1 bf 4 - 6 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.1407000000D+01 0.1000000000D+01
|
||||||
|
Atom H1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.3880000000D+00 0.1000000000D+01
|
||||||
|
Atom H1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.1057000000D+01 0.1000000000D+01
|
||||||
|
There are 6 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 2 symmetry adapted cartesian basis functions of B1U symmetry.
|
||||||
|
There are 2 symmetry adapted cartesian basis functions of B2U symmetry.
|
||||||
|
There are 2 symmetry adapted cartesian basis functions of B3U symmetry.
|
||||||
|
There are 5 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 2 symmetry adapted basis functions of B1U symmetry.
|
||||||
|
There are 2 symmetry adapted basis functions of B2U symmetry.
|
||||||
|
There are 2 symmetry adapted basis functions of B3U symmetry.
|
||||||
|
14 basis functions, 17 primitive gaussians, 15 cartesian basis functions
|
||||||
|
1 alpha electrons 0 beta electrons
|
||||||
|
nuclear repulsion energy 0.0000000000 Hartrees.
|
||||||
|
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
|
||||||
|
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
|
||||||
|
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
|
||||||
|
NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
|
||||||
|
Integral buffers will be 131072 words long.
|
||||||
|
Raffenetti 2 integral format.
|
||||||
|
Two-electron integral symmetry is turned on.
|
||||||
|
Leave Link 301 at Wed Mar 27 11:22:12 2019, MaxMem= 33554432 cpu: 0.1
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
|
||||||
|
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
|
||||||
|
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
|
||||||
|
One-electron integrals computed using PRISM.
|
||||||
|
NBasis= 14 RedAO= T EigKep= 3.09D-01 NBF= 5 1 1 1 0 2 2 2
|
||||||
|
NBsUse= 14 1.00D-06 EigRej= -1.00D+00 NBFU= 5 1 1 1 0 2 2 2
|
||||||
|
Leave Link 302 at Wed Mar 27 11:22:12 2019, MaxMem= 33554432 cpu: 0.2
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
|
||||||
|
DipDrv: MaxL=1.
|
||||||
|
Leave Link 303 at Wed Mar 27 11:22:12 2019, MaxMem= 33554432 cpu: 0.1
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
|
||||||
|
ExpMin= 1.03D-01 ExpMax= 3.39D+01 ExpMxC= 3.39D+01 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
|
||||||
|
Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess.
|
||||||
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14
|
||||||
|
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
||||||
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
||||||
|
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
|
||||||
|
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
|
||||||
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||||||
|
Petite list used in FoFCou.
|
||||||
|
Harris En=-0.462181961591488
|
||||||
|
JPrj=0 DoOrth=F DoCkMO=F.
|
||||||
|
Initial guess orbital symmetries:
|
||||||
|
Occupied (A1G)
|
||||||
|
Virtual (A1G) (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T2G)
|
||||||
|
(T2G) (T2G) (T1U) (T1U) (T1U)
|
||||||
|
The electronic state of the initial guess is 2-A1G.
|
||||||
|
Leave Link 401 at Wed Mar 27 11:22:12 2019, MaxMem= 33554432 cpu: 0.2
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
|
||||||
|
Restricted open shell SCF:
|
||||||
|
Using DIIS extrapolation, IDIIS= 1040.
|
||||||
|
Integral symmetry usage will be decided dynamically.
|
||||||
|
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=849576.
|
||||||
|
IVT= 20457 IEndB= 20457 NGot= 33554432 MDV= 33530566
|
||||||
|
LenX= 33530566 LenY= 33529684
|
||||||
|
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= 105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||||||
|
Petite list used in FoFCou.
|
||||||
|
|
||||||
|
Cycle 1 Pass 1 IDiag 1:
|
||||||
|
E=-0.495613780920018
|
||||||
|
DIIS: error= 2.25D-02 at cycle 1 NSaved= 1.
|
||||||
|
NSaved= 1 IEnMin= 1 EnMin=-0.495613780920018 IErMin= 1 ErrMin= 2.25D-02
|
||||||
|
ErrMax= 2.25D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.29D-03 BMatP= 2.29D-03
|
||||||
|
IDIUse=3 WtCom= 7.75D-01 WtEn= 2.25D-01
|
||||||
|
Coeff-Com: 0.100D+01
|
||||||
|
Coeff-En: 0.100D+01
|
||||||
|
Coeff: 0.100D+01
|
||||||
|
Gap= 0.520 Goal= None Shift= 0.000
|
||||||
|
GapD= 0.520 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
|
||||||
|
RMSDP=8.31D-03 MaxDP=1.18D-01 OVMax= 8.77D-02
|
||||||
|
|
||||||
|
Cycle 2 Pass 1 IDiag 1:
|
||||||
|
E=-0.499779950382293 Delta-E= -0.004166169462 Rises=F Damp=F
|
||||||
|
DIIS: error= 3.31D-03 at cycle 2 NSaved= 2.
|
||||||
|
NSaved= 2 IEnMin= 2 EnMin=-0.499779950382293 IErMin= 2 ErrMin= 3.31D-03
|
||||||
|
ErrMax= 3.31D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.02D-05 BMatP= 2.29D-03
|
||||||
|
IDIUse=3 WtCom= 9.67D-01 WtEn= 3.31D-02
|
||||||
|
Coeff-Com: -0.241D-01 0.102D+01
|
||||||
|
Coeff-En: 0.000D+00 0.100D+01
|
||||||
|
Coeff: -0.233D-01 0.102D+01
|
||||||
|
Gap= 0.501 Goal= None Shift= 0.000
|
||||||
|
RMSDP=3.81D-04 MaxDP=5.65D-03 DE=-4.17D-03 OVMax= 3.27D-03
|
||||||
|
|
||||||
|
Cycle 3 Pass 1 IDiag 1:
|
||||||
|
E=-0.499809478019502 Delta-E= -0.000029527637 Rises=F Damp=F
|
||||||
|
DIIS: error= 3.00D-04 at cycle 3 NSaved= 3.
|
||||||
|
NSaved= 3 IEnMin= 3 EnMin=-0.499809478019502 IErMin= 3 ErrMin= 3.00D-04
|
||||||
|
ErrMax= 3.00D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.04D-07 BMatP= 7.02D-05
|
||||||
|
IDIUse=3 WtCom= 9.97D-01 WtEn= 3.00D-03
|
||||||
|
Coeff-Com: -0.577D-02-0.762D-01 0.108D+01
|
||||||
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
||||||
|
Coeff: -0.575D-02-0.760D-01 0.108D+01
|
||||||
|
Gap= 0.500 Goal= None Shift= 0.000
|
||||||
|
RMSDP=4.05D-05 MaxDP=4.93D-04 DE=-2.95D-05 OVMax= 6.32D-04
|
||||||
|
|
||||||
|
Cycle 4 Pass 1 IDiag 1:
|
||||||
|
E=-0.499809810935473 Delta-E= -0.000000332916 Rises=F Damp=F
|
||||||
|
DIIS: error= 5.62D-06 at cycle 4 NSaved= 4.
|
||||||
|
NSaved= 4 IEnMin= 4 EnMin=-0.499809810935473 IErMin= 4 ErrMin= 5.62D-06
|
||||||
|
ErrMax= 5.62D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-10 BMatP= 5.04D-07
|
||||||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||||
|
Coeff-Com: 0.212D-04-0.448D-02 0.509D-01 0.954D+00
|
||||||
|
Coeff: 0.212D-04-0.448D-02 0.509D-01 0.954D+00
|
||||||
|
Gap= 0.500 Goal= None Shift= 0.000
|
||||||
|
RMSDP=2.68D-06 MaxDP=3.67D-05 DE=-3.33D-07 OVMax= 2.63D-05
|
||||||
|
|
||||||
|
Cycle 5 Pass 1 IDiag 1:
|
||||||
|
E=-0.499809811301837 Delta-E= -0.000000000366 Rises=F Damp=F
|
||||||
|
DIIS: error= 2.05D-08 at cycle 5 NSaved= 5.
|
||||||
|
NSaved= 5 IEnMin= 5 EnMin=-0.499809811301837 IErMin= 5 ErrMin= 2.05D-08
|
||||||
|
ErrMax= 2.05D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-15 BMatP= 2.08D-10
|
||||||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||||
|
Large coefficients: NSaved= 5 BigCof= 0.00 CofMax= 10.00 Det=-2.29D-25
|
||||||
|
Inversion failed. Reducing to 4 matrices.
|
||||||
|
Coeff-Com: -0.834D-07 0.324D-05 0.358D-02 0.996D+00
|
||||||
|
Coeff: -0.834D-07 0.324D-05 0.358D-02 0.996D+00
|
||||||
|
Gap= 0.500 Goal= None Shift= 0.000
|
||||||
|
RMSDP=9.50D-09 MaxDP=1.30D-07 DE=-3.66D-10 OVMax= 9.25D-08
|
||||||
|
|
||||||
|
SCF Done: E(ROHF) = -0.499809811302 A.U. after 5 cycles
|
||||||
|
NFock= 5 Conv=0.95D-08 -V/T= 2.0000
|
||||||
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
||||||
|
<L.S>= 0.000000000000E+00
|
||||||
|
KE= 4.997871261456D-01 PE=-9.995969374474D-01 EE= 0.000000000000D+00
|
||||||
|
Annihilation of the first spin contaminant:
|
||||||
|
S**2 before annihilation 0.7500, after 0.7500
|
||||||
|
Leave Link 502 at Wed Mar 27 11:22:13 2019, MaxMem= 33554432 cpu: 0.2
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
||||||
|
Windowed orbitals will be sorted by symmetry type.
|
||||||
|
GenMOA: NOpAll= 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.
|
||||||
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
||||||
|
Range of M.O.s used for correlation: 1 14
|
||||||
|
NBasis= 14 NAE= 1 NBE= 0 NFC= 0 NFV= 0
|
||||||
|
NROrb= 14 NOA= 1 NOB= 0 NVA= 13 NVB= 14
|
||||||
|
*** There is no correlation energy for this system ***
|
||||||
|
Singles contribution to E2= -0.1008091747D-23
|
||||||
|
Leave Link 801 at Wed Mar 27 11:22:13 2019, MaxMem= 33554432 cpu: 0.2
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
||||||
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
||||||
|
Semi-Direct transformation.
|
||||||
|
ModeAB= 2 MOrb= 1 LenV= 33392614
|
||||||
|
LASXX= 166 LTotXX= 166 LenRXX= 166
|
||||||
|
LTotAB= 249 MaxLAS= 1680 LenRXY= 1680
|
||||||
|
NonZer= 1974 LenScr= 720896 LnRSAI= 0
|
||||||
|
LnScr1= 0 LExtra= 0 Total= 722742
|
||||||
|
MaxDsk= -1 SrtSym= F ITran= 4
|
||||||
|
DoSDTr: NPSUse= 1
|
||||||
|
JobTyp=1 Pass 1: I= 1 to 1.
|
||||||
|
(rs|ai) integrals will be sorted in core.
|
||||||
|
Complete sort for first half transformation.
|
||||||
|
First half transformation complete.
|
||||||
|
Complete sort for second half transformation.
|
||||||
|
Second half transformation complete.
|
||||||
|
Spin components of T(2) and E(2):
|
||||||
|
alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00
|
||||||
|
alpha-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00
|
||||||
|
beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00
|
||||||
|
ANorm= 0.1000000000D+01
|
||||||
|
E2 = -0.1008091747D-23 EUMP2 = -0.49980981130184D+00
|
||||||
|
Leave Link 804 at Wed Mar 27 11:22:13 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=828711.
|
||||||
|
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= 105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||||||
|
Petite list used in FoFCou.
|
||||||
|
CCSD(T)
|
||||||
|
=======
|
||||||
|
Iterations= 50 Convergence= 0.100D-06
|
||||||
|
Iteration Nr. 1
|
||||||
|
**********************
|
||||||
|
Illegal file or unit passed to FileIO.
|
||||||
|
FileIO: IOper= 2 IFilNo(1)= 0 Len= 0 IPos= 0 Q= 140586094627248
|
||||||
|
|
||||||
|
|
||||||
|
dumping /fiocom/, unit = 1 NFiles = 85 SizExt = 4194304 WInBlk = 65536
|
||||||
|
defal = F LstWrd = 6160384 FType=2 FMxFil=10000
|
||||||
|
|
||||||
|
Number 0 0 0 5 7 15
|
||||||
|
Base 4333873 4325376 5177344 4194304 4128768 4194335
|
||||||
|
End 4390912 4333104 6160384 4194335 4128795 4194470
|
||||||
|
End1 4390912 4333104 6160384 4194335 4128795 4194470
|
||||||
|
Wr Pntr 4333873 4325376 5177344 4194304 4128768 4194470
|
||||||
|
Rd Pntr 4333913 4325376 5177344 4194335 4128795 4194470
|
||||||
|
Length 57039 7728 983040 31 27 135
|
||||||
|
|
||||||
|
Number 16 25 30 110 201 203
|
||||||
|
Base 4128795 3997696 4915200 4063232 4194304 4128768
|
||||||
|
End 4129017 3997709 4915213 4063245 4194470 4130448
|
||||||
|
End1 4129017 4063232 4980736 4128768 4259840 4194304
|
||||||
|
Wr Pntr 4128795 3997696 4915213 4063232 4194304 4128768
|
||||||
|
Rd Pntr 4129017 3997709 4915213 4063232 4194304 4128768
|
||||||
|
Length 222 13 13 13 166 1680
|
||||||
|
|
||||||
|
Number 501 502 503 507 508 514
|
||||||
|
Base 458752 720896 983040 1048576 2621440 2818048
|
||||||
|
End 459752 725022 983044 1048598 2621470 2818153
|
||||||
|
End1 524288 786432 1048576 1114112 2686976 2883584
|
||||||
|
Wr Pntr 458752 720896 983040 1048576 2621440 2818048
|
||||||
|
Rd Pntr 458752 720896 983040 1048576 2621470 2818048
|
||||||
|
Length 1000 4126 4 22 30 105
|
||||||
|
|
||||||
|
Number 515 516 517 518 520 521
|
||||||
|
Base 2752512 2686976 3014656 2949120 2424832 1638400
|
||||||
|
End 2752932 2687291 3014670 2949435 2424842 1638435
|
||||||
|
End1 2818048 2752512 3080192 3014656 2490368 1703936
|
||||||
|
Wr Pntr 2752512 2686976 3014656 2949120 2424832 1638400
|
||||||
|
Rd Pntr 2752512 2686976 3014656 2949120 2424832 1638400
|
||||||
|
Length 420 315 14 315 10 35
|
||||||
|
|
||||||
|
Number 522 523 524 526 528 530
|
||||||
|
Base 3145728 3080192 3342336 3407872 3473408 3538944
|
||||||
|
End 3145756 3080220 3342532 3408068 3473513 3539049
|
||||||
|
End1 3211264 3145728 3407872 3473408 3538944 3604480
|
||||||
|
Wr Pntr 3145728 3080192 3342336 3407872 3473408 3538944
|
||||||
|
Rd Pntr 3145756 3080192 3342336 3407872 3473408 3538944
|
||||||
|
Length 28 28 196 196 105 105
|
||||||
|
|
||||||
|
Number 532 534 536 538 540 545
|
||||||
|
Base 3735552 3211264 3801088 3866624 3932160 4456448
|
||||||
|
End 3735657 3211369 3801193 3866729 3932356 4456476
|
||||||
|
End1 3801088 3276800 3866624 3932160 3997696 4521984
|
||||||
|
Wr Pntr 3735552 3211264 3801088 3866624 3932160 4456448
|
||||||
|
Rd Pntr 3735552 3211264 3801193 3866729 3932160 4456448
|
||||||
|
Length 105 105 105 105 196 28
|
||||||
|
|
||||||
|
Number 547 548 549 551 552 559
|
||||||
|
Base 4587520 4653056 4718592 1376256 1245184 1900544
|
||||||
|
End 4587548 4653448 4718788 1376294 1245203 1900546
|
||||||
|
End1 4653056 4718592 4784128 1441792 1310720 1966080
|
||||||
|
Wr Pntr 4587520 4653056 4718592 1376256 1245184 1900544
|
||||||
|
Rd Pntr 4587548 4653056 4718592 1376256 1245184 1900544
|
||||||
|
Length 28 392 196 38 19 2
|
||||||
|
|
||||||
|
Number 561 562 563 564 565 569
|
||||||
|
Base 1441792 1179648 3604480 3670016 2162688 4390912
|
||||||
|
End 1441793 1185754 3604494 3670030 2162976 4390914
|
||||||
|
End1 1507328 1245184 3670016 3735552 2228224 4456448
|
||||||
|
Wr Pntr 1441792 1179648 3604480 3670016 2162688 4390912
|
||||||
|
Rd Pntr 1441792 1179648 3604480 3670016 2162688 4390912
|
||||||
|
Length 1 6106 14 14 288 2
|
||||||
|
|
||||||
|
Number 571 577 579 580 581 582
|
||||||
|
Base 4333768 2097152 1310720 1769472 1835008 2031616
|
||||||
|
End 4333873 2097204 1310728 1769704 1835312 2031658
|
||||||
|
End1 4333873 2162688 1376256 1835008 1900544 2097152
|
||||||
|
Wr Pntr 4333768 2097152 1310720 1769472 1835008 2031616
|
||||||
|
Rd Pntr 4333768 2097152 1310720 1769472 1835008 2031616
|
||||||
|
Length 105 52 8 232 304 42
|
||||||
|
|
||||||
|
Number 583 584 598 600 603 605
|
||||||
|
Base 1966080 2228224 786432 5111808 2490368 2555904
|
||||||
|
End 1966082 2228230 786434 5112878 2490369 2555905
|
||||||
|
End1 2031616 2293760 851968 5177344 2555904 2621440
|
||||||
|
Wr Pntr 1966080 2228224 786432 5111808 2490368 2555904
|
||||||
|
Rd Pntr 1966080 2228224 786432 5111808 2490368 2555904
|
||||||
|
Length 2 6 2 1070 1 1
|
||||||
|
|
||||||
|
Number 606 607 619 634 670 674
|
||||||
|
Base 3276800 4521984 2293760 4333104 1703936 1114112
|
||||||
|
End 3276828 4522012 2293957 4333768 1704072 1114153
|
||||||
|
End1 3342336 4587520 2359296 4333768 1769472 1179648
|
||||||
|
Wr Pntr 3276800 4521984 2293760 4333104 1703936 1114112
|
||||||
|
Rd Pntr 3276800 4521984 2293760 4333768 1703936 1114112
|
||||||
|
Length 28 28 197 664 136 41
|
||||||
|
|
||||||
|
Number 685 694 695 698 752 760
|
||||||
|
Base 2883584 4784128 2359296 1572864 4849664 4259840
|
||||||
|
End 2883780 4784156 2359355 1572870 4849668 4260232
|
||||||
|
End1 2949120 4849664 2424832 1638400 4915200 4325376
|
||||||
|
Wr Pntr 2883584 4784128 2359296 1572864 4849664 4259840
|
||||||
|
Rd Pntr 2883584 4784128 2359296 1572864 4849668 4259840
|
||||||
|
Length 196 28 59 6 4 392
|
||||||
|
|
||||||
|
Number 761 989 991 992 993 994
|
||||||
|
Base 1507328 524288 655360 589824 393216 65536
|
||||||
|
End 1507329 544288 661922 589833 393416 65566
|
||||||
|
End1 1572864 589824 720896 655360 458752 131072
|
||||||
|
Wr Pntr 1507328 524288 655360 589824 393216 65536
|
||||||
|
Rd Pntr 1507328 524288 655360 589824 393216 65536
|
||||||
|
Length 1 20000 6562 9 200 30
|
||||||
|
|
||||||
|
Number 995 996 997 998 999 1001
|
||||||
|
Base 327680 196608 262144 131072 851968 4980736
|
||||||
|
End 327700 196808 262236 131272 954472 4980807
|
||||||
|
End1 393216 262144 327680 196608 983040 5046272
|
||||||
|
Wr Pntr 327680 196608 262144 131272 851968 4980736
|
||||||
|
Rd Pntr 327680 196608 262144 131272 851968 4980736
|
||||||
|
Length 20 200 92 200 102504 71
|
||||||
|
|
||||||
|
Number 2999
|
||||||
|
Base 5046272
|
||||||
|
End 5046285
|
||||||
|
End1 5111808
|
||||||
|
Wr Pntr 5046285
|
||||||
|
Rd Pntr 5046285
|
||||||
|
Length 13
|
||||||
|
|
||||||
|
|
||||||
|
dumping /fiocom/, unit = 2 NFiles = 7 SizExt = 4194304 WInBlk = 65536
|
||||||
|
defal = F LstWrd = 131072 FType=2 FMxFil=10000
|
||||||
|
|
||||||
|
Number 0 508 522 536 538 634
|
||||||
|
Base 66668 65536 65766 66458 66563 65794
|
||||||
|
End 131072 65566 65794 66563 66668 66458
|
||||||
|
End1 131072 65566 65794 66563 66668 66458
|
||||||
|
Wr Pntr 66668 65536 65766 66458 66563 65794
|
||||||
|
Rd Pntr 66668 65536 65766 66458 66563 65794
|
||||||
|
Length 64404 30 28 105 105 664
|
||||||
|
|
||||||
|
Number 998
|
||||||
|
Base 65566
|
||||||
|
End 65766
|
||||||
|
End1 65766
|
||||||
|
Wr Pntr 65566
|
||||||
|
Rd Pntr 65566
|
||||||
|
Length 200
|
||||||
|
|
||||||
|
|
||||||
|
dumping /fiocom/, unit = 3 NFiles = 1 SizExt = 524288 WInBlk = 65536
|
||||||
|
defal = T LstWrd = 131072 FType=2 FMxFil=10000
|
||||||
|
|
||||||
|
Number 0
|
||||||
|
Base 65536
|
||||||
|
End 131072
|
||||||
|
End1 131072
|
||||||
|
Wr Pntr 65536
|
||||||
|
Rd Pntr 65536
|
||||||
|
Length 65536
|
||||||
|
Error termination in NtrErr:
|
||||||
|
NtrErr Called from FileIO.
|
2
G09/Large_core/Atoms/vtz/Li.g09_zmat
Normal file
2
G09/Large_core/Atoms/vtz/Li.g09_zmat
Normal file
@ -0,0 +1,2 @@
|
|||||||
|
0,2
|
||||||
|
Li
|
8
G09/Large_core/Atoms/vtz/Li.inp
Normal file
8
G09/Large_core/Atoms/vtz/Li.inp
Normal file
@ -0,0 +1,8 @@
|
|||||||
|
#p ROCCSD(T) cc-pVTZ pop=full gfprint
|
||||||
|
|
||||||
|
G2
|
||||||
|
|
||||||
|
0,2
|
||||||
|
Li
|
||||||
|
|
||||||
|
|
582
G09/Large_core/Atoms/vtz/Li.out
Normal file
582
G09/Large_core/Atoms/vtz/Li.out
Normal file
@ -0,0 +1,582 @@
|
|||||||
|
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/41714/Gau-1756.inp" -scrdir="/mnt/beegfs/tmpdir/41714/"
|
||||||
|
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 1757.
|
||||||
|
|
||||||
|
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
|
||||||
|
27-Mar-2019
|
||||||
|
******************************************
|
||||||
|
-------------------------------------
|
||||||
|
#p ROCCSD(T) cc-pVTZ pop=full gfprint
|
||||||
|
-------------------------------------
|
||||||
|
1/38=1/1;
|
||||||
|
2/12=2,17=6,18=5,40=1/2;
|
||||||
|
3/5=16,6=1,11=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=1/1,4;
|
||||||
|
9/5=7,14=2/13;
|
||||||
|
6/7=3/1;
|
||||||
|
99/5=1,9=1/99;
|
||||||
|
Leave Link 1 at Wed Mar 27 11:22:14 2019, MaxMem= 0 cpu: 0.1
|
||||||
|
(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 Wed Mar 27 11:22:14 2019, MaxMem= 33554432 cpu: 0.2
|
||||||
|
(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 Wed Mar 27 11:22:14 2019, MaxMem= 33554432 cpu: 0.0
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
|
||||||
|
Standard basis: CC-pVTZ (5D, 7F)
|
||||||
|
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
|
||||||
|
Ernie: 3 primitive shells out of 28 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 P 3 bf 5 - 7 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 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.5578000000D-01 0.1000000000D+01
|
||||||
|
Atom Li1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.2050000000D-01 0.1000000000D+01
|
||||||
|
Atom Li1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.1874000000D+00 0.1000000000D+01
|
||||||
|
Atom Li1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.8010000000D-01 0.1000000000D+01
|
||||||
|
Atom Li1 Shell 10 F 1 bf 24 - 30 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.1829000000D+00 0.1000000000D+01
|
||||||
|
There are 10 symmetry adapted cartesian basis functions of AG symmetry.
|
||||||
|
There are 2 symmetry adapted cartesian basis functions of B1G symmetry.
|
||||||
|
There are 2 symmetry adapted cartesian basis functions of B2G symmetry.
|
||||||
|
There are 2 symmetry adapted cartesian basis functions of B3G symmetry.
|
||||||
|
There are 1 symmetry adapted cartesian basis functions of AU symmetry.
|
||||||
|
There are 6 symmetry adapted cartesian basis functions of B1U symmetry.
|
||||||
|
There are 6 symmetry adapted cartesian basis functions of B2U symmetry.
|
||||||
|
There are 6 symmetry adapted cartesian basis functions of B3U symmetry.
|
||||||
|
There are 8 symmetry adapted basis functions of AG symmetry.
|
||||||
|
There are 2 symmetry adapted basis functions of B1G symmetry.
|
||||||
|
There are 2 symmetry adapted basis functions of B2G symmetry.
|
||||||
|
There are 2 symmetry adapted basis functions of B3G symmetry.
|
||||||
|
There are 1 symmetry adapted basis functions of AU symmetry.
|
||||||
|
There are 5 symmetry adapted basis functions of B1U symmetry.
|
||||||
|
There are 5 symmetry adapted basis functions of B2U symmetry.
|
||||||
|
There are 5 symmetry adapted basis functions of B3U symmetry.
|
||||||
|
30 basis functions, 54 primitive gaussians, 35 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 Wed Mar 27 11:22:14 2019, MaxMem= 33554432 cpu: 0.1
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
|
||||||
|
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
|
||||||
|
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
|
||||||
|
One-electron integrals computed using PRISM.
|
||||||
|
NBasis= 30 RedAO= T EigKep= 2.56D-01 NBF= 8 2 2 2 1 5 5 5
|
||||||
|
NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 8 2 2 2 1 5 5 5
|
||||||
|
Leave Link 302 at Wed Mar 27 11:22:15 2019, MaxMem= 33554432 cpu: 0.2
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
|
||||||
|
DipDrv: MaxL=1.
|
||||||
|
Leave Link 303 at Wed Mar 27 11:22:15 2019, MaxMem= 33554432 cpu: 0.1
|
||||||
|
(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= -7.38789923404673
|
||||||
|
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)
|
||||||
|
The electronic state of the initial guess is 2-A1G.
|
||||||
|
Leave Link 401 at Wed Mar 27 11:22:15 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=2088762.
|
||||||
|
IVT= 23185 IEndB= 23185 NGot= 33554432 MDV= 33498006
|
||||||
|
LenX= 33498006 LenY= 33496340
|
||||||
|
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= 465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||||||
|
Petite list used in FoFCou.
|
||||||
|
|
||||||
|
Cycle 1 Pass 1 IDiag 1:
|
||||||
|
E= -7.42940326170044
|
||||||
|
DIIS: error= 2.89D-02 at cycle 1 NSaved= 1.
|
||||||
|
NSaved= 1 IEnMin= 1 EnMin= -7.42940326170044 IErMin= 1 ErrMin= 2.89D-02
|
||||||
|
ErrMax= 2.89D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.58D-03 BMatP= 5.58D-03
|
||||||
|
IDIUse=3 WtCom= 7.11D-01 WtEn= 2.89D-01
|
||||||
|
Coeff-Com: 0.100D+01
|
||||||
|
Coeff-En: 0.100D+01
|
||||||
|
Coeff: 0.100D+01
|
||||||
|
Gap= 0.103 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=1.98D-03 MaxDP=3.58D-02 OVMax= 1.31D-02
|
||||||
|
|
||||||
|
Cycle 2 Pass 1 IDiag 1:
|
||||||
|
E= -7.43096208565792 Delta-E= -0.001558823957 Rises=F Damp=T
|
||||||
|
DIIS: error= 1.57D-02 at cycle 2 NSaved= 2.
|
||||||
|
NSaved= 2 IEnMin= 2 EnMin= -7.43096208565792 IErMin= 2 ErrMin= 1.57D-02
|
||||||
|
ErrMax= 1.57D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-03 BMatP= 5.58D-03
|
||||||
|
IDIUse=3 WtCom= 8.43D-01 WtEn= 1.57D-01
|
||||||
|
Coeff-Com: -0.112D+01 0.212D+01
|
||||||
|
Coeff-En: 0.000D+00 0.100D+01
|
||||||
|
Coeff: -0.943D+00 0.194D+01
|
||||||
|
Gap= 0.082 Goal= None Shift= 0.000
|
||||||
|
RMSDP=8.57D-04 MaxDP=1.92D-02 DE=-1.56D-03 OVMax= 1.08D-02
|
||||||
|
|
||||||
|
Cycle 3 Pass 1 IDiag 1:
|
||||||
|
E= -7.43266162017234 Delta-E= -0.001699534514 Rises=F Damp=F
|
||||||
|
DIIS: error= 7.71D-04 at cycle 3 NSaved= 3.
|
||||||
|
NSaved= 3 IEnMin= 3 EnMin= -7.43266162017234 IErMin= 3 ErrMin= 7.71D-04
|
||||||
|
ErrMax= 7.71D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.64D-06 BMatP= 1.56D-03
|
||||||
|
IDIUse=3 WtCom= 9.92D-01 WtEn= 7.71D-03
|
||||||
|
Coeff-Com: -0.459D+00 0.852D+00 0.607D+00
|
||||||
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
||||||
|
Coeff: -0.456D+00 0.846D+00 0.610D+00
|
||||||
|
Gap= 0.082 Goal= None Shift= 0.000
|
||||||
|
RMSDP=3.44D-04 MaxDP=1.03D-02 DE=-1.70D-03 OVMax= 4.51D-03
|
||||||
|
|
||||||
|
Cycle 4 Pass 1 IDiag 1:
|
||||||
|
E= -7.43267474000881 Delta-E= -0.000013119836 Rises=F Damp=F
|
||||||
|
DIIS: error= 3.43D-04 at cycle 4 NSaved= 4.
|
||||||
|
NSaved= 4 IEnMin= 4 EnMin= -7.43267474000881 IErMin= 4 ErrMin= 3.43D-04
|
||||||
|
ErrMax= 3.43D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.13D-07 BMatP= 4.64D-06
|
||||||
|
IDIUse=3 WtCom= 9.97D-01 WtEn= 3.43D-03
|
||||||
|
Coeff-Com: -0.112D+00 0.219D+00-0.613D+00 0.151D+01
|
||||||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||||||
|
Coeff: -0.112D+00 0.218D+00-0.611D+00 0.150D+01
|
||||||
|
Gap= 0.082 Goal= None Shift= 0.000
|
||||||
|
RMSDP=2.60D-04 MaxDP=7.89D-03 DE=-1.31D-05 OVMax= 3.49D-03
|
||||||
|
|
||||||
|
Cycle 5 Pass 1 IDiag 1:
|
||||||
|
E= -7.43267858599808 Delta-E= -0.000003845989 Rises=F Damp=F
|
||||||
|
DIIS: error= 8.31D-05 at cycle 5 NSaved= 5.
|
||||||
|
NSaved= 5 IEnMin= 5 EnMin= -7.43267858599808 IErMin= 5 ErrMin= 8.31D-05
|
||||||
|
ErrMax= 8.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.13D-08 BMatP= 8.13D-07
|
||||||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||||
|
Coeff-Com: -0.658D-02 0.121D-01 0.277D-01-0.387D+00 0.135D+01
|
||||||
|
Coeff: -0.658D-02 0.121D-01 0.277D-01-0.387D+00 0.135D+01
|
||||||
|
Gap= 0.082 Goal= None Shift= 0.000
|
||||||
|
RMSDP=8.58D-05 MaxDP=2.62D-03 DE=-3.85D-06 OVMax= 1.15D-03
|
||||||
|
|
||||||
|
Cycle 6 Pass 1 IDiag 1:
|
||||||
|
E= -7.43267885743779 Delta-E= -0.000000271440 Rises=F Damp=F
|
||||||
|
DIIS: error= 4.41D-06 at cycle 6 NSaved= 6.
|
||||||
|
NSaved= 6 IEnMin= 6 EnMin= -7.43267885743779 IErMin= 6 ErrMin= 4.41D-06
|
||||||
|
ErrMax= 4.41D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-10 BMatP= 5.13D-08
|
||||||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||||
|
Coeff-Com: 0.109D-03-0.156D-03-0.441D-02 0.398D-01-0.184D+00 0.115D+01
|
||||||
|
Coeff: 0.109D-03-0.156D-03-0.441D-02 0.398D-01-0.184D+00 0.115D+01
|
||||||
|
Gap= 0.082 Goal= None Shift= 0.000
|
||||||
|
RMSDP=5.00D-06 MaxDP=1.53D-04 DE=-2.71D-07 OVMax= 6.73D-05
|
||||||
|
|
||||||
|
Cycle 7 Pass 1 IDiag 1:
|
||||||
|
E= -7.43267885823828 Delta-E= -0.000000000800 Rises=F Damp=F
|
||||||
|
DIIS: error= 5.19D-08 at cycle 7 NSaved= 7.
|
||||||
|
NSaved= 7 IEnMin= 7 EnMin= -7.43267885823828 IErMin= 7 ErrMin= 5.19D-08
|
||||||
|
ErrMax= 5.19D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.17D-14 BMatP= 1.51D-10
|
||||||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||||
|
Coeff-Com: 0.480D-05-0.907D-05 0.265D-04-0.273D-03 0.315D-02-0.308D-01
|
||||||
|
Coeff-Com: 0.103D+01
|
||||||
|
Coeff: 0.480D-05-0.907D-05 0.265D-04-0.273D-03 0.315D-02-0.308D-01
|
||||||
|
Coeff: 0.103D+01
|
||||||
|
Gap= 0.082 Goal= None Shift= 0.000
|
||||||
|
RMSDP=5.53D-08 MaxDP=1.69D-06 DE=-8.00D-10 OVMax= 7.44D-07
|
||||||
|
|
||||||
|
Cycle 8 Pass 1 IDiag 1:
|
||||||
|
E= -7.43267885823840 Delta-E= 0.000000000000 Rises=F Damp=F
|
||||||
|
DIIS: error= 3.35D-09 at cycle 8 NSaved= 8.
|
||||||
|
NSaved= 8 IEnMin= 8 EnMin= -7.43267885823840 IErMin= 8 ErrMin= 3.35D-09
|
||||||
|
ErrMax= 3.35D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.75D-17 BMatP= 2.17D-14
|
||||||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||||
|
Large coefficients: NSaved= 8 BigCof= 0.00 CofMax= 10.00 Det= 8.42D-29
|
||||||
|
Inversion failed. Reducing to 7 matrices.
|
||||||
|
Coeff-Com: 0.319D-08-0.104D-05 0.130D-04-0.116D-03 0.185D-02-0.235D-01
|
||||||
|
Coeff-Com: 0.102D+01
|
||||||
|
Coeff: 0.319D-08-0.104D-05 0.130D-04-0.116D-03 0.185D-02-0.235D-01
|
||||||
|
Coeff: 0.102D+01
|
||||||
|
Gap= 0.082 Goal= None Shift= 0.000
|
||||||
|
RMSDP=3.78D-09 MaxDP=1.16D-07 DE=-1.16D-13 OVMax= 5.09D-08
|
||||||
|
|
||||||
|
SCF Done: E(ROHF) = -7.43267885824 A.U. after 8 cycles
|
||||||
|
NFock= 8 Conv=0.38D-08 -V/T= 2.0000
|
||||||
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
||||||
|
<L.S>= 0.000000000000E+00
|
||||||
|
KE= 7.432671556779D+00 PE=-1.714627013478D+01 EE= 2.280919719760D+00
|
||||||
|
Annihilation of the first spin contaminant:
|
||||||
|
S**2 before annihilation 0.7500, after 0.7500
|
||||||
|
Leave Link 502 at Wed Mar 27 11:22:16 2019, MaxMem= 33554432 cpu: 0.5
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
||||||
|
Windowed orbitals will be sorted by symmetry type.
|
||||||
|
GenMOA: NOpAll= 48 NOp2=8 NOpUse= 48 JSym2X=1
|
||||||
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
||||||
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
||||||
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
||||||
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
||||||
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
||||||
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||||||
|
Petite list used in FoFCou.
|
||||||
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
||||||
|
ExpMin= 2.05D-02 ExpMax= 5.99D+03 ExpMxC= 5.92D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
||||||
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
|
||||||
|
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
||||||
|
Largest valence mixing into a core orbital is 6.08D-04
|
||||||
|
Largest core mixing into a valence orbital is 2.51D-04
|
||||||
|
Range of M.O.s used for correlation: 2 30
|
||||||
|
NBasis= 30 NAE= 2 NBE= 1 NFC= 1 NFV= 0
|
||||||
|
NROrb= 29 NOA= 1 NOB= 0 NVA= 28 NVB= 29
|
||||||
|
*** There is no correlation energy for this system ***
|
||||||
|
Singles contribution to E2= -0.3013401330D-10
|
||||||
|
Leave Link 801 at Wed Mar 27 11:22:16 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= 1 LenV= 33317184
|
||||||
|
LASXX= 1504 LTotXX= 1504 LenRXX= 1504
|
||||||
|
LTotAB= 1761 MaxLAS= 18270 LenRXY= 18270
|
||||||
|
NonZer= 20706 LenScr= 720896 LnRSAI= 0
|
||||||
|
LnScr1= 0 LExtra= 0 Total= 740670
|
||||||
|
MaxDsk= -1 SrtSym= F ITran= 4
|
||||||
|
DoSDTr: NPSUse= 1
|
||||||
|
JobTyp=1 Pass 1: I= 1 to 1.
|
||||||
|
(rs|ai) integrals will be sorted in core.
|
||||||
|
Complete sort for first half transformation.
|
||||||
|
First half transformation complete.
|
||||||
|
Complete sort for second half transformation.
|
||||||
|
Second half transformation complete.
|
||||||
|
Spin components of T(2) and E(2):
|
||||||
|
alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00
|
||||||
|
alpha-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00
|
||||||
|
beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00
|
||||||
|
ANorm= 0.1000000000D+01
|
||||||
|
E2 = -0.3013401330D-10 EUMP2 = -0.74326788582685D+01
|
||||||
|
Leave Link 804 at Wed Mar 27 11:22:17 2019, MaxMem= 33554432 cpu: 0.4
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
||||||
|
CIDS: MDV= 33554432.
|
||||||
|
Frozen-core window: NFC= 1 NFV= 0.
|
||||||
|
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
||||||
|
Using original routines for 1st iteration, S=T.
|
||||||
|
Using DD4UQ or CC4UQ for 2nd and later iterations.
|
||||||
|
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=2054083.
|
||||||
|
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= 465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||||||
|
Petite list used in FoFCou.
|
||||||
|
CCSD(T)
|
||||||
|
=======
|
||||||
|
Iterations= 50 Convergence= 0.100D-06
|
||||||
|
Iteration Nr. 1
|
||||||
|
**********************
|
||||||
|
Illegal file or unit passed to FileIO.
|
||||||
|
FileIO: IOper= 2 IFilNo(1)= 0 Len= 0 IPos= 0 Q= 140458473186664
|
||||||
|
|
||||||
|
|
||||||
|
dumping /fiocom/, unit = 1 NFiles = 85 SizExt = 4194304 WInBlk = 65536
|
||||||
|
defal = F LstWrd = 6160384 FType=2 FMxFil=10000
|
||||||
|
|
||||||
|
Number 0 0 0 5 7 15
|
||||||
|
Base 4357740 4325376 5177344 4194304 4128768 4194428
|
||||||
|
End 4390912 4355064 6160384 4194428 4128851 4195808
|
||||||
|
End1 4390912 4355064 6160384 4194428 4128851 4195808
|
||||||
|
Wr Pntr 4357740 4325376 5177344 4194304 4128768 4195808
|
||||||
|
Rd Pntr 4357877 4325376 5177344 4194428 4128851 4195808
|
||||||
|
Length 33172 29688 983040 124 83 1380
|
||||||
|
|
||||||
|
Number 16 25 30 110 201 203
|
||||||
|
Base 4128851 3997696 4915200 4063232 4194304 4128768
|
||||||
|
End 4130529 3997724 4915228 4063260 4195808 4147038
|
||||||
|
End1 4130529 4063232 4980736 4128768 4259840 4194304
|
||||||
|
Wr Pntr 4128851 3997696 4915228 4063232 4194304 4128768
|
||||||
|
Rd Pntr 4130529 3997724 4915228 4063232 4194304 4128768
|
||||||
|
Length 1678 28 28 28 1504 18270
|
||||||
|
|
||||||
|
Number 501 502 503 507 508 514
|
||||||
|
Base 458752 720896 983040 1048576 2621440 2818048
|
||||||
|
End 459752 725046 983044 1048598 2621470 2818513
|
||||||
|
End1 524288 786432 1048576 1114112 2686976 2883584
|
||||||
|
Wr Pntr 458752 720896 983040 1048576 2621440 2818048
|
||||||
|
Rd Pntr 458752 720896 983040 1048576 2621470 2818048
|
||||||
|
Length 1000 4150 4 22 30 465
|
||||||
|
|
||||||
|
Number 515 516 517 518 520 521
|
||||||
|
Base 2752512 2686976 3014656 2949120 2424832 1638400
|
||||||
|
End 2754372 2688371 3014686 2950515 2424842 1638435
|
||||||
|
End1 2818048 2752512 3080192 3014656 2490368 1703936
|
||||||
|
Wr Pntr 2752512 2686976 3014656 2949120 2424832 1638400
|
||||||
|
Rd Pntr 2752512 2686976 3014656 2949120 2424832 1638400
|
||||||
|
Length 1860 1395 30 1395 10 35
|
||||||
|
|
||||||
|
Number 522 523 524 526 528 530
|
||||||
|
Base 3145728 3080192 3342336 3407872 3473408 3538944
|
||||||
|
End 3145788 3080252 3343236 3408772 3473873 3539409
|
||||||
|
End1 3211264 3145728 3407872 3473408 3538944 3604480
|
||||||
|
Wr Pntr 3145728 3080192 3342336 3407872 3473408 3538944
|
||||||
|
Rd Pntr 3145788 3080192 3342336 3407872 3473408 3538944
|
||||||
|
Length 60 60 900 900 465 465
|
||||||
|
|
||||||
|
Number 532 534 536 538 540 545
|
||||||
|
Base 3735552 3211264 3801088 3866624 3932160 4456448
|
||||||
|
End 3736017 3211729 3801553 3867089 3933060 4456476
|
||||||
|
End1 3801088 3276800 3866624 3932160 3997696 4521984
|
||||||
|
Wr Pntr 3735552 3211264 3801088 3866624 3932160 4456448
|
||||||
|
Rd Pntr 3735552 3211264 3801553 3867089 3932160 4456448
|
||||||
|
Length 465 465 465 465 900 28
|
||||||
|
|
||||||
|
Number 547 548 549 551 552 559
|
||||||
|
Base 4587520 4653056 4718592 1376256 1245184 1900544
|
||||||
|
End 4587580 4654796 4719433 1376294 1245205 1900546
|
||||||
|
End1 4653056 4718592 4784128 1441792 1310720 1966080
|
||||||
|
Wr Pntr 4587520 4653056 4718592 1376256 1245184 1900544
|
||||||
|
Rd Pntr 4587578 4653056 4718592 1376256 1245184 1900544
|
||||||
|
Length 60 1740 841 38 21 2
|
||||||
|
|
||||||
|
Number 561 562 563 564 565 569
|
||||||
|
Base 1441792 1179648 3604480 3670016 2162688 4390912
|
||||||
|
End 1441793 1185754 3604510 3670046 2163168 4390914
|
||||||
|
End1 1507328 1245184 3670016 3735552 2228224 4456448
|
||||||
|
Wr Pntr 1441792 1179648 3604480 3670016 2162688 4390912
|
||||||
|
Rd Pntr 1441792 1179648 3604480 3670016 2162688 4390912
|
||||||
|
Length 1 6106 30 30 480 2
|
||||||
|
|
||||||
|
Number 571 577 579 580 581 582
|
||||||
|
Base 4357275 2097152 1310720 1769472 1835008 2031616
|
||||||
|
End 4357740 2097204 1310728 1769992 1835600 2031706
|
||||||
|
End1 4357740 2162688 1376256 1835008 1900544 2097152
|
||||||
|
Wr Pntr 4357275 2097152 1310720 1769472 1835008 2031616
|
||||||
|
Rd Pntr 4357275 2097152 1310720 1769472 1835008 2031616
|
||||||
|
Length 465 52 8 520 592 90
|
||||||
|
|
||||||
|
Number 583 584 598 600 603 605
|
||||||
|
Base 1966080 2228224 786432 5111808 2490368 2555904
|
||||||
|
End 1966082 2228230 786434 5112878 2490369 2555905
|
||||||
|
End1 2031616 2293760 851968 5177344 2555904 2621440
|
||||||
|
Wr Pntr 1966080 2228224 786432 5111808 2490368 2555904
|
||||||
|
Rd Pntr 1966080 2228224 786432 5111808 2490368 2555904
|
||||||
|
Length 2 6 2 1070 1 1
|
||||||
|
|
||||||
|
Number 606 607 619 634 670 674
|
||||||
|
Base 3276800 4521984 2293760 4355064 1703936 1114112
|
||||||
|
End 3276860 4522042 2293957 4357275 1704179 1114153
|
||||||
|
End1 3342336 4587520 2359296 4357275 1769472 1179648
|
||||||
|
Wr Pntr 3276800 4521984 2293760 4355064 1703936 1114112
|
||||||
|
Rd Pntr 3276800 4521984 2293760 4357275 1703936 1114112
|
||||||
|
Length 60 58 197 2211 243 41
|
||||||
|
|
||||||
|
Number 685 694 695 698 752 760
|
||||||
|
Base 2883584 4784128 2359296 1572864 4849664 4259840
|
||||||
|
End 2884484 4784186 2359355 1572870 4849670 4261640
|
||||||
|
End1 2949120 4849664 2424832 1638400 4915200 4325376
|
||||||
|
Wr Pntr 2883584 4784128 2359296 1572864 4849664 4259840
|
||||||
|
Rd Pntr 2883584 4784128 2359296 1572864 4849670 4259840
|
||||||
|
Length 900 58 59 6 6 1800
|
||||||
|
|
||||||
|
Number 761 989 991 992 993 994
|
||||||
|
Base 1507328 524288 655360 589824 393216 65536
|
||||||
|
End 1507329 544288 661922 589833 393416 65566
|
||||||
|
End1 1572864 589824 720896 655360 458752 131072
|
||||||
|
Wr Pntr 1507328 524288 655360 589824 393216 65536
|
||||||
|
Rd Pntr 1507328 524288 655360 589824 393216 65536
|
||||||
|
Length 1 20000 6562 9 200 30
|
||||||
|
|
||||||
|
Number 995 996 997 998 999 1001
|
||||||
|
Base 327680 196608 262144 131072 851968 4980736
|
||||||
|
End 327700 196808 262236 131272 954472 4980807
|
||||||
|
End1 393216 262144 327680 196608 983040 5046272
|
||||||
|
Wr Pntr 327680 196608 262144 131272 851968 4980736
|
||||||
|
Rd Pntr 327680 196608 262144 131272 851968 4980736
|
||||||
|
Length 20 200 92 200 102504 71
|
||||||
|
|
||||||
|
Number 2999
|
||||||
|
Base 5046272
|
||||||
|
End 5046300
|
||||||
|
End1 5111808
|
||||||
|
Wr Pntr 5046300
|
||||||
|
Rd Pntr 5046300
|
||||||
|
Length 28
|
||||||
|
|
||||||
|
|
||||||
|
dumping /fiocom/, unit = 2 NFiles = 7 SizExt = 4194304 WInBlk = 65536
|
||||||
|
defal = F LstWrd = 131072 FType=2 FMxFil=10000
|
||||||
|
|
||||||
|
Number 0 508 522 536 538 634
|
||||||
|
Base 68967 65536 65766 68037 68502 65826
|
||||||
|
End 131072 65566 65826 68502 68967 68037
|
||||||
|
End1 131072 65566 65826 68502 68967 68037
|
||||||
|
Wr Pntr 68967 65536 65766 68037 68502 65826
|
||||||
|
Rd Pntr 68967 65536 65766 68037 68502 65826
|
||||||
|
Length 62105 30 60 465 465 2211
|
||||||
|
|
||||||
|
Number 998
|
||||||
|
Base 65566
|
||||||
|
End 65766
|
||||||
|
End1 65766
|
||||||
|
Wr Pntr 65566
|
||||||
|
Rd Pntr 65566
|
||||||
|
Length 200
|
||||||
|
|
||||||
|
|
||||||
|
dumping /fiocom/, unit = 3 NFiles = 1 SizExt = 524288 WInBlk = 65536
|
||||||
|
defal = T LstWrd = 131072 FType=2 FMxFil=10000
|
||||||
|
|
||||||
|
Number 0
|
||||||
|
Base 65536
|
||||||
|
End 131072
|
||||||
|
End1 131072
|
||||||
|
Wr Pntr 65536
|
||||||
|
Rd Pntr 65536
|
||||||
|
Length 65536
|
||||||
|
Error termination in NtrErr:
|
||||||
|
NtrErr Called from FileIO.
|
2
G09/Large_core/Atoms/vtz/Mg.g09_zmat
Normal file
2
G09/Large_core/Atoms/vtz/Mg.g09_zmat
Normal file
@ -0,0 +1,2 @@
|
|||||||
|
0,1
|
||||||
|
Mg
|
8
G09/Large_core/Atoms/vtz/Mg.inp
Normal file
8
G09/Large_core/Atoms/vtz/Mg.inp
Normal file
@ -0,0 +1,8 @@
|
|||||||
|
#p ROCCSD(T) cc-pVTZ pop=full gfprint
|
||||||
|
|
||||||
|
G2
|
||||||
|
|
||||||
|
0,1
|
||||||
|
Mg
|
||||||
|
|
||||||
|
|
1419
G09/Large_core/Atoms/vtz/Mg.out
Normal file
1419
G09/Large_core/Atoms/vtz/Mg.out
Normal file
File diff suppressed because it is too large
Load Diff
2
G09/Large_core/Atoms/vtz/N.g09_zmat
Normal file
2
G09/Large_core/Atoms/vtz/N.g09_zmat
Normal file
@ -0,0 +1,2 @@
|
|||||||
|
0,4
|
||||||
|
N
|
8
G09/Large_core/Atoms/vtz/N.inp
Normal file
8
G09/Large_core/Atoms/vtz/N.inp
Normal file
@ -0,0 +1,8 @@
|
|||||||
|
#p ROCCSD(T) cc-pVTZ pop=full gfprint
|
||||||
|
|
||||||
|
G2
|
||||||
|
|
||||||
|
0,4
|
||||||
|
N
|
||||||
|
|
||||||
|
|
1219
G09/Large_core/Atoms/vtz/N.out
Normal file
1219
G09/Large_core/Atoms/vtz/N.out
Normal file
File diff suppressed because it is too large
Load Diff
2
G09/Large_core/Atoms/vtz/Na.g09_zmat
Normal file
2
G09/Large_core/Atoms/vtz/Na.g09_zmat
Normal file
@ -0,0 +1,2 @@
|
|||||||
|
0,2
|
||||||
|
Na
|
8
G09/Large_core/Atoms/vtz/Na.inp
Normal file
8
G09/Large_core/Atoms/vtz/Na.inp
Normal file
@ -0,0 +1,8 @@
|
|||||||
|
#p ROCCSD(T) cc-pVTZ pop=full gfprint
|
||||||
|
|
||||||
|
G2
|
||||||
|
|
||||||
|
0,2
|
||||||
|
Na
|
||||||
|
|
||||||
|
|
637
G09/Large_core/Atoms/vtz/Na.out
Normal file
637
G09/Large_core/Atoms/vtz/Na.out
Normal file
@ -0,0 +1,637 @@
|
|||||||
|
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/41714/Gau-1763.inp" -scrdir="/mnt/beegfs/tmpdir/41714/"
|
||||||
|
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 1764.
|
||||||
|
|
||||||
|
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
|
||||||
|
27-Mar-2019
|
||||||
|
******************************************
|
||||||
|
-------------------------------------
|
||||||
|
#p ROCCSD(T) cc-pVTZ pop=full gfprint
|
||||||
|
-------------------------------------
|
||||||
|
1/38=1/1;
|
||||||
|
2/12=2,17=6,18=5,40=1/2;
|
||||||
|
3/5=16,6=1,11=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=1/1,4;
|
||||||
|
9/5=7,14=2/13;
|
||||||
|
6/7=3/1;
|
||||||
|
99/5=1,9=1/99;
|
||||||
|
Leave Link 1 at Wed Mar 27 11:23:02 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 Wed Mar 27 11:23:02 2019, MaxMem= 33554432 cpu: 0.2
|
||||||
|
(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 Wed Mar 27 11:23:02 2019, MaxMem= 33554432 cpu: 0.0
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
|
||||||
|
Standard basis: CC-pVTZ (5D, 7F)
|
||||||
|
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
|
||||||
|
Ernie: 13 primitive shells out of 65 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 P 7 bf 6 - 8 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 7 P 7 bf 9 - 11 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 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.3734000000D-01 0.1000000000D+01
|
||||||
|
Atom Na1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.1500000000D-01 0.1000000000D+01
|
||||||
|
Atom Na1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.1367000000D+00 0.1000000000D+01
|
||||||
|
Atom Na1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.6360000000D-01 0.1000000000D+01
|
||||||
|
Atom Na1 Shell 12 F 1 bf 28 - 34 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.1397000000D+00 0.1000000000D+01
|
||||||
|
There are 11 symmetry adapted cartesian basis functions of AG symmetry.
|
||||||
|
There are 2 symmetry adapted cartesian basis functions of B1G symmetry.
|
||||||
|
There are 2 symmetry adapted cartesian basis functions of B2G symmetry.
|
||||||
|
There are 2 symmetry adapted cartesian basis functions of B3G symmetry.
|
||||||
|
There are 1 symmetry adapted cartesian basis functions of AU symmetry.
|
||||||
|
There are 7 symmetry adapted cartesian basis functions of B1U symmetry.
|
||||||
|
There are 7 symmetry adapted cartesian basis functions of B2U symmetry.
|
||||||
|
There are 7 symmetry adapted cartesian basis functions of B3U symmetry.
|
||||||
|
There are 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 1 symmetry adapted basis functions of AU symmetry.
|
||||||
|
There are 6 symmetry adapted basis functions of B1U symmetry.
|
||||||
|
There are 6 symmetry adapted basis functions of B2U symmetry.
|
||||||
|
There are 6 symmetry adapted basis functions of B3U symmetry.
|
||||||
|
34 basis functions, 103 primitive gaussians, 39 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 Wed Mar 27 11:23:02 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= 34 RedAO= T EigKep= 2.32D-01 NBF= 9 2 2 2 1 6 6 6
|
||||||
|
NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 9 2 2 2 1 6 6 6
|
||||||
|
Leave Link 302 at Wed Mar 27 11:23:02 2019, MaxMem= 33554432 cpu: 0.2
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
|
||||||
|
DipDrv: MaxL=1.
|
||||||
|
Leave Link 303 at Wed Mar 27 11:23:03 2019, MaxMem= 33554432 cpu: 0.1
|
||||||
|
(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= -161.634007147260
|
||||||
|
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)
|
||||||
|
The electronic state of the initial guess is 2-A1G.
|
||||||
|
Leave Link 401 at Wed Mar 27 11:23:03 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=2184767.
|
||||||
|
IVT= 24221 IEndB= 24221 NGot= 33554432 MDV= 33477488
|
||||||
|
LenX= 33477488 LenY= 33475526
|
||||||
|
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= 595 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||||||
|
Petite list used in FoFCou.
|
||||||
|
|
||||||
|
Cycle 1 Pass 1 IDiag 1:
|
||||||
|
E= -161.846966058190
|
||||||
|
DIIS: error= 6.00D-02 at cycle 1 NSaved= 1.
|
||||||
|
NSaved= 1 IEnMin= 1 EnMin= -161.846966058190 IErMin= 1 ErrMin= 6.00D-02
|
||||||
|
ErrMax= 6.00D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.08D-02 BMatP= 3.08D-02
|
||||||
|
IDIUse=3 WtCom= 4.00D-01 WtEn= 6.00D-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=3.83D-03 MaxDP=5.95D-02 OVMax= 2.20D-02
|
||||||
|
|
||||||
|
Cycle 2 Pass 1 IDiag 1:
|
||||||
|
E= -161.849706354551 Delta-E= -0.002740296362 Rises=F Damp=T
|
||||||
|
DIIS: error= 4.48D-02 at cycle 2 NSaved= 2.
|
||||||
|
NSaved= 2 IEnMin= 2 EnMin= -161.849706354551 IErMin= 2 ErrMin= 4.48D-02
|
||||||
|
ErrMax= 4.48D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-02 BMatP= 3.08D-02
|
||||||
|
IDIUse=3 WtCom= 5.52D-01 WtEn= 4.48D-01
|
||||||
|
Coeff-Com: -0.295D+01 0.395D+01
|
||||||
|
Coeff-En: 0.000D+00 0.100D+01
|
||||||
|
Coeff: -0.163D+01 0.263D+01
|
||||||
|
Gap= 0.073 Goal= None Shift= 0.000
|
||||||
|
RMSDP=2.79D-03 MaxDP=4.39D-02 DE=-2.74D-03 OVMax= 4.96D-04
|
||||||
|
|
||||||
|
Cycle 3 Pass 1 IDiag 1:
|
||||||
|
E= -161.857945600143 Delta-E= -0.008239245592 Rises=F Damp=F
|
||||||
|
DIIS: error= 1.84D-03 at cycle 3 NSaved= 3.
|
||||||
|
NSaved= 3 IEnMin= 3 EnMin= -161.857945600143 IErMin= 3 ErrMin= 1.84D-03
|
||||||
|
ErrMax= 1.84D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.98D-05 BMatP= 1.72D-02
|
||||||
|
IDIUse=3 WtCom= 9.82D-01 WtEn= 1.84D-02
|
||||||
|
Coeff-Com: -0.263D+01 0.352D+01 0.107D+00
|
||||||
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
||||||
|
Coeff: -0.258D+01 0.346D+01 0.124D+00
|
||||||
|
Gap= 0.073 Goal= None Shift= 0.000
|
||||||
|
RMSDP=1.12D-04 MaxDP=3.15D-03 DE=-8.24D-03 OVMax= 1.59D-03
|
||||||
|
|
||||||
|
Cycle 4 Pass 1 IDiag 1:
|
||||||
|
E= -161.857957056628 Delta-E= -0.000011456485 Rises=F Damp=F
|
||||||
|
DIIS: error= 1.54D-03 at cycle 4 NSaved= 4.
|
||||||
|
NSaved= 4 IEnMin= 4 EnMin= -161.857957056628 IErMin= 4 ErrMin= 1.54D-03
|
||||||
|
ErrMax= 1.54D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-05 BMatP= 2.98D-05
|
||||||
|
IDIUse=3 WtCom= 9.85D-01 WtEn= 1.54D-02
|
||||||
|
Coeff-Com: -0.188D+01 0.250D+01-0.247D+01 0.285D+01
|
||||||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||||||
|
Coeff: -0.185D+01 0.246D+01-0.243D+01 0.282D+01
|
||||||
|
Gap= 0.073 Goal= None Shift= 0.000
|
||||||
|
RMSDP=2.35D-04 MaxDP=8.60D-03 DE=-1.15D-05 OVMax= 3.65D-03
|
||||||
|
|
||||||
|
Cycle 5 Pass 1 IDiag 1:
|
||||||
|
E= -161.857976583823 Delta-E= -0.000019527195 Rises=F Damp=F
|
||||||
|
DIIS: error= 1.03D-03 at cycle 5 NSaved= 5.
|
||||||
|
NSaved= 5 IEnMin= 5 EnMin= -161.857976583823 IErMin= 5 ErrMin= 1.03D-03
|
||||||
|
ErrMax= 1.03D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.51D-06 BMatP= 1.82D-05
|
||||||
|
IDIUse=3 WtCom= 9.90D-01 WtEn= 1.03D-02
|
||||||
|
Coeff-Com: -0.820D+00 0.110D+01-0.101D+01-0.171D+00 0.190D+01
|
||||||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||||||
|
Coeff: -0.812D+00 0.108D+01-0.996D+00-0.170D+00 0.189D+01
|
||||||
|
Gap= 0.073 Goal= None Shift= 0.000
|
||||||
|
RMSDP=3.19D-04 MaxDP=1.16D-02 DE=-1.95D-05 OVMax= 4.93D-03
|
||||||
|
|
||||||
|
Cycle 6 Pass 1 IDiag 1:
|
||||||
|
E= -161.857992082198 Delta-E= -0.000015498374 Rises=F Damp=F
|
||||||
|
DIIS: error= 4.55D-04 at cycle 6 NSaved= 6.
|
||||||
|
NSaved= 6 IEnMin= 6 EnMin= -161.857992082198 IErMin= 6 ErrMin= 4.55D-04
|
||||||
|
ErrMax= 4.55D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-06 BMatP= 8.51D-06
|
||||||
|
IDIUse=3 WtCom= 9.95D-01 WtEn= 4.55D-03
|
||||||
|
Coeff-Com: -0.502D-01 0.667D-01-0.625D-01 0.304D+00-0.120D+01 0.194D+01
|
||||||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||||||
|
Coeff: -0.500D-01 0.664D-01-0.622D-01 0.303D+00-0.119D+01 0.194D+01
|
||||||
|
Gap= 0.073 Goal= None Shift= 0.000
|
||||||
|
RMSDP=2.41D-04 MaxDP=8.75D-03 DE=-1.55D-05 OVMax= 3.75D-03
|
||||||
|
|
||||||
|
Cycle 7 Pass 1 IDiag 1:
|
||||||
|
E= -161.857995924015 Delta-E= -0.000003841818 Rises=F Damp=F
|
||||||
|
DIIS: error= 2.77D-05 at cycle 7 NSaved= 7.
|
||||||
|
NSaved= 7 IEnMin= 7 EnMin= -161.857995924015 IErMin= 7 ErrMin= 2.77D-05
|
||||||
|
ErrMax= 2.77D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.19D-09 BMatP= 1.68D-06
|
||||||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||||
|
Coeff-Com: -0.671D-04 0.940D-04 0.639D-03 0.331D-03-0.184D-03-0.683D-01
|
||||||
|
Coeff-Com: 0.107D+01
|
||||||
|
Coeff: -0.671D-04 0.940D-04 0.639D-03 0.331D-03-0.184D-03-0.683D-01
|
||||||
|
Coeff: 0.107D+01
|
||||||
|
Gap= 0.073 Goal= None Shift= 0.000
|
||||||
|
RMSDP=1.61D-05 MaxDP=5.85D-04 DE=-3.84D-06 OVMax= 2.51D-04
|
||||||
|
|
||||||
|
Cycle 8 Pass 1 IDiag 1:
|
||||||
|
E= -161.857995938574 Delta-E= -0.000000014558 Rises=F Damp=F
|
||||||
|
DIIS: error= 8.77D-08 at cycle 8 NSaved= 8.
|
||||||
|
NSaved= 8 IEnMin= 8 EnMin= -161.857995938574 IErMin= 8 ErrMin= 8.77D-08
|
||||||
|
ErrMax= 8.77D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.45D-14 BMatP= 6.19D-09
|
||||||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||||
|
Coeff-Com: -0.595D-03 0.791D-03-0.683D-03 0.227D-02-0.780D-02 0.189D-01
|
||||||
|
Coeff-Com: -0.104D+00 0.109D+01
|
||||||
|
Coeff: -0.595D-03 0.791D-03-0.683D-03 0.227D-02-0.780D-02 0.189D-01
|
||||||
|
Coeff: -0.104D+00 0.109D+01
|
||||||
|
Gap= 0.073 Goal= None Shift= 0.000
|
||||||
|
RMSDP=8.89D-08 MaxDP=3.08D-06 DE=-1.46D-08 OVMax= 1.43D-06
|
||||||
|
|
||||||
|
Cycle 9 Pass 1 IDiag 1:
|
||||||
|
E= -161.857995938572 Delta-E= 0.000000000002 Rises=F Damp=F
|
||||||
|
DIIS: error= 3.24D-07 at cycle 9 NSaved= 9.
|
||||||
|
NSaved= 9 IEnMin= 8 EnMin= -161.857995938574 IErMin= 8 ErrMin= 8.77D-08
|
||||||
|
ErrMax= 3.24D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.62D-13 BMatP= 9.45D-14
|
||||||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||||
|
Coeff-Com: 0.854D-05-0.112D-04 0.952D-06-0.157D-03 0.700D-03-0.212D-02
|
||||||
|
Coeff-Com: 0.466D-02-0.954D-01 0.109D+01
|
||||||
|
Coeff: 0.854D-05-0.112D-04 0.952D-06-0.157D-03 0.700D-03-0.212D-02
|
||||||
|
Coeff: 0.466D-02-0.954D-01 0.109D+01
|
||||||
|
Gap= 0.073 Goal= None Shift= 0.000
|
||||||
|
RMSDP=1.87D-07 MaxDP=6.75D-06 DE= 1.53D-12 OVMax= 2.90D-06
|
||||||
|
|
||||||
|
Cycle 10 Pass 1 IDiag 1:
|
||||||
|
E= -161.857995938574 Delta-E= -0.000000000002 Rises=F Damp=F
|
||||||
|
DIIS: error= 4.52D-09 at cycle 10 NSaved= 10.
|
||||||
|
NSaved=10 IEnMin=10 EnMin= -161.857995938574 IErMin=10 ErrMin= 4.52D-09
|
||||||
|
ErrMax= 4.52D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-16 BMatP= 9.45D-14
|
||||||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||||
|
Coeff-Com: -0.722D-06 0.946D-06-0.441D-06 0.143D-04-0.641D-04 0.188D-03
|
||||||
|
Coeff-Com: -0.637D-03 0.784D-02-0.573D-01 0.105D+01
|
||||||
|
Coeff: -0.722D-06 0.946D-06-0.441D-06 0.143D-04-0.641D-04 0.188D-03
|
||||||
|
Coeff: -0.637D-03 0.784D-02-0.573D-01 0.105D+01
|
||||||
|
Gap= 0.073 Goal= None Shift= 0.000
|
||||||
|
RMSDP=2.70D-09 MaxDP=9.73D-08 DE=-2.07D-12 OVMax= 4.21D-08
|
||||||
|
|
||||||
|
SCF Done: E(ROHF) = -161.857995939 A.U. after 10 cycles
|
||||||
|
NFock= 10 Conv=0.27D-08 -V/T= 2.0000
|
||||||
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
||||||
|
<L.S>= 0.000000000000E+00
|
||||||
|
KE= 1.618558180626D+02 PE=-3.897293233921D+02 EE= 6.601550939084D+01
|
||||||
|
Annihilation of the first spin contaminant:
|
||||||
|
S**2 before annihilation 0.7500, after 0.7500
|
||||||
|
Leave Link 502 at Wed Mar 27 11:23:04 2019, MaxMem= 33554432 cpu: 0.6
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
||||||
|
Windowed orbitals will be sorted by symmetry type.
|
||||||
|
GenMOA: NOpAll= 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.
|
||||||
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 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 2.41D-04
|
||||||
|
Largest core mixing into a valence orbital is 6.80D-05
|
||||||
|
Range of M.O.s used for correlation: 6 34
|
||||||
|
NBasis= 34 NAE= 6 NBE= 5 NFC= 5 NFV= 0
|
||||||
|
NROrb= 29 NOA= 1 NOB= 0 NVA= 28 NVB= 29
|
||||||
|
*** There is no correlation energy for this system ***
|
||||||
|
Singles contribution to E2= -0.2295791438D-11
|
||||||
|
Leave Link 801 at Wed Mar 27 11:23:04 2019, MaxMem= 33554432 cpu: 0.5
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
||||||
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
||||||
|
Semi-Direct transformation.
|
||||||
|
ModeAB= 2 MOrb= 1 LenV= 33290700
|
||||||
|
LASXX= 1504 LTotXX= 1504 LenRXX= 1504
|
||||||
|
LTotAB= 1761 MaxLAS= 22620 LenRXY= 22620
|
||||||
|
NonZer= 25143 LenScr= 720896 LnRSAI= 0
|
||||||
|
LnScr1= 0 LExtra= 0 Total= 745020
|
||||||
|
MaxDsk= -1 SrtSym= F ITran= 4
|
||||||
|
DoSDTr: NPSUse= 1
|
||||||
|
JobTyp=1 Pass 1: I= 1 to 1.
|
||||||
|
(rs|ai) integrals will be sorted in core.
|
||||||
|
Complete sort for first half transformation.
|
||||||
|
First half transformation complete.
|
||||||
|
Complete sort for second half transformation.
|
||||||
|
Second half transformation complete.
|
||||||
|
Spin components of T(2) and E(2):
|
||||||
|
alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00
|
||||||
|
alpha-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00
|
||||||
|
beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00
|
||||||
|
ANorm= 0.1000000000D+01
|
||||||
|
E2 = -0.2295791438D-11 EUMP2 = -0.16185799593858D+03
|
||||||
|
Leave Link 804 at Wed Mar 27 11:23:05 2019, MaxMem= 33554432 cpu: 0.6
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
||||||
|
CIDS: MDV= 33554432.
|
||||||
|
Frozen-core window: NFC= 5 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=2123824.
|
||||||
|
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= 595 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||||||
|
Petite list used in FoFCou.
|
||||||
|
CCSD(T)
|
||||||
|
=======
|
||||||
|
Iterations= 50 Convergence= 0.100D-06
|
||||||
|
Iteration Nr. 1
|
||||||
|
**********************
|
||||||
|
Illegal file or unit passed to FileIO.
|
||||||
|
FileIO: IOper= 2 IFilNo(1)= 0 Len= 0 IPos= 0 Q= 139921302854008
|
||||||
|
|
||||||
|
|
||||||
|
dumping /fiocom/, unit = 1 NFiles = 85 SizExt = 4194304 WInBlk = 65536
|
||||||
|
defal = F LstWrd = 6160384 FType=2 FMxFil=10000
|
||||||
|
|
||||||
|
Number 0 0 0 5 7 15
|
||||||
|
Base 4366427 4325376 5177344 4194304 4128768 4194428
|
||||||
|
End 4390912 4362994 6160384 4194428 4128851 4195808
|
||||||
|
End1 4390912 4362994 6160384 4194428 4128851 4195808
|
||||||
|
Wr Pntr 4366427 4325376 5177344 4194304 4128768 4195808
|
||||||
|
Rd Pntr 4366564 4325376 5177344 4194428 4128851 4195808
|
||||||
|
Length 24485 37618 983040 124 83 1380
|
||||||
|
|
||||||
|
Number 16 25 30 110 201 203
|
||||||
|
Base 4128851 3997696 4915200 4063232 4194304 4128768
|
||||||
|
End 4130529 3997724 4915228 4063260 4195808 4151388
|
||||||
|
End1 4130529 4063232 4980736 4128768 4259840 4194304
|
||||||
|
Wr Pntr 4128851 3997696 4915228 4063232 4194304 4128768
|
||||||
|
Rd Pntr 4130529 3997724 4915228 4063232 4194304 4128768
|
||||||
|
Length 1678 28 28 28 1504 22620
|
||||||
|
|
||||||
|
Number 501 502 503 507 508 514
|
||||||
|
Base 458752 720896 983040 1048576 2621440 2818048
|
||||||
|
End 459752 725052 983044 1048598 2621470 2818643
|
||||||
|
End1 524288 786432 1048576 1114112 2686976 2883584
|
||||||
|
Wr Pntr 458752 720896 983040 1048576 2621440 2818048
|
||||||
|
Rd Pntr 458752 720896 983040 1048576 2621470 2818048
|
||||||
|
Length 1000 4156 4 22 30 595
|
||||||
|
|
||||||
|
Number 515 516 517 518 520 521
|
||||||
|
Base 2752512 2686976 3014656 2949120 2424832 1638400
|
||||||
|
End 2754892 2688761 3014690 2950905 2424842 1638435
|
||||||
|
End1 2818048 2752512 3080192 3014656 2490368 1703936
|
||||||
|
Wr Pntr 2752512 2686976 3014656 2949120 2424832 1638400
|
||||||
|
Rd Pntr 2752512 2686976 3014656 2949120 2424832 1638400
|
||||||
|
Length 2380 1785 34 1785 10 35
|
||||||
|
|
||||||
|
Number 522 523 524 526 528 530
|
||||||
|
Base 3145728 3080192 3342336 3407872 3473408 3538944
|
||||||
|
End 3145796 3080260 3343492 3409028 3474003 3539539
|
||||||
|
End1 3211264 3145728 3407872 3473408 3538944 3604480
|
||||||
|
Wr Pntr 3145728 3080192 3342336 3407872 3473408 3538944
|
||||||
|
Rd Pntr 3145796 3080192 3342336 3407872 3473408 3538944
|
||||||
|
Length 68 68 1156 1156 595 595
|
||||||
|
|
||||||
|
Number 532 534 536 538 540 545
|
||||||
|
Base 3735552 3211264 3801088 3866624 3932160 4456448
|
||||||
|
End 3736147 3211859 3801683 3867219 3933316 4456476
|
||||||
|
End1 3801088 3276800 3866624 3932160 3997696 4521984
|
||||||
|
Wr Pntr 3735552 3211264 3801088 3866624 3932160 4456448
|
||||||
|
Rd Pntr 3735552 3211264 3801683 3867219 3932160 4456448
|
||||||
|
Length 595 595 595 595 1156 28
|
||||||
|
|
||||||
|
Number 547 548 549 551 552 559
|
||||||
|
Base 4587520 4653056 4718592 1376256 1245184 1900544
|
||||||
|
End 4587588 4655028 4719433 1376294 1245205 1900546
|
||||||
|
End1 4653056 4718592 4784128 1441792 1310720 1966080
|
||||||
|
Wr Pntr 4587520 4653056 4718592 1376256 1245184 1900544
|
||||||
|
Rd Pntr 4587578 4653056 4718592 1376256 1245184 1900544
|
||||||
|
Length 68 1972 841 38 21 2
|
||||||
|
|
||||||
|
Number 561 562 563 564 565 569
|
||||||
|
Base 1441792 1179648 3604480 3670016 2162688 4390912
|
||||||
|
End 1441793 1185754 3604514 3670050 2163264 4390914
|
||||||
|
End1 1507328 1245184 3670016 3735552 2228224 4456448
|
||||||
|
Wr Pntr 1441792 1179648 3604480 3670016 2162688 4390912
|
||||||
|
Rd Pntr 1441792 1179648 3604480 3670016 2162688 4390912
|
||||||
|
Length 1 6106 34 34 576 2
|
||||||
|
|
||||||
|
Number 571 577 579 580 581 582
|
||||||
|
Base 4365832 2097152 1310720 1769472 1835008 2031616
|
||||||
|
End 4366427 2097204 1310728 1770056 1835664 2031718
|
||||||
|
End1 4366427 2162688 1376256 1835008 1900544 2097152
|
||||||
|
Wr Pntr 4365832 2097152 1310720 1769472 1835008 2031616
|
||||||
|
Rd Pntr 4365832 2097152 1310720 1769472 1835008 2031616
|
||||||
|
Length 595 52 8 584 656 102
|
||||||
|
|
||||||
|
Number 583 584 598 600 603 605
|
||||||
|
Base 1966080 2228224 786432 5111808 2490368 2555904
|
||||||
|
End 1966082 2228230 786434 5112878 2490369 2555905
|
||||||
|
End1 2031616 2293760 851968 5177344 2555904 2621440
|
||||||
|
Wr Pntr 1966080 2228224 786432 5111808 2490368 2555904
|
||||||
|
Rd Pntr 1966080 2228224 786432 5111808 2490368 2555904
|
||||||
|
Length 2 6 2 1070 1 1
|
||||||
|
|
||||||
|
Number 606 607 619 634 670 674
|
||||||
|
Base 3276800 4521984 2293760 4362994 1703936 1114112
|
||||||
|
End 3276868 4522042 2293957 4365832 1704286 1114153
|
||||||
|
End1 3342336 4587520 2359296 4365832 1769472 1179648
|
||||||
|
Wr Pntr 3276800 4521984 2293760 4362994 1703936 1114112
|
||||||
|
Rd Pntr 3276800 4521984 2293760 4365832 1703936 1114112
|
||||||
|
Length 68 58 197 2838 350 41
|
||||||
|
|
||||||
|
Number 685 694 695 698 752 760
|
||||||
|
Base 2883584 4784128 2359296 1572864 4849664 4259840
|
||||||
|
End 2884740 4784186 2359355 1572870 4849670 4262152
|
||||||
|
End1 2949120 4849664 2424832 1638400 4915200 4325376
|
||||||
|
Wr Pntr 2883584 4784128 2359296 1572864 4849664 4259840
|
||||||
|
Rd Pntr 2883584 4784128 2359296 1572864 4849670 4259840
|
||||||
|
Length 1156 58 59 6 6 2312
|
||||||
|
|
||||||
|
Number 761 989 991 992 993 994
|
||||||
|
Base 1507328 524288 655360 589824 393216 65536
|
||||||
|
End 1507329 544288 661922 589833 393416 65566
|
||||||
|
End1 1572864 589824 720896 655360 458752 131072
|
||||||
|
Wr Pntr 1507328 524288 655360 589824 393216 65536
|
||||||
|
Rd Pntr 1507328 524288 655360 589824 393216 65536
|
||||||
|
Length 1 20000 6562 9 200 30
|
||||||
|
|
||||||
|
Number 995 996 997 998 999 1001
|
||||||
|
Base 327680 196608 262144 131072 851968 4980736
|
||||||
|
End 327700 196808 262236 131272 954472 4980807
|
||||||
|
End1 393216 262144 327680 196608 983040 5046272
|
||||||
|
Wr Pntr 327680 196608 262144 131272 851968 4980736
|
||||||
|
Rd Pntr 327680 196608 262144 131272 851968 4980736
|
||||||
|
Length 20 200 92 200 102504 71
|
||||||
|
|
||||||
|
Number 2999
|
||||||
|
Base 5046272
|
||||||
|
End 5046300
|
||||||
|
End1 5111808
|
||||||
|
Wr Pntr 5046300
|
||||||
|
Rd Pntr 5046300
|
||||||
|
Length 28
|
||||||
|
|
||||||
|
|
||||||
|
dumping /fiocom/, unit = 2 NFiles = 7 SizExt = 4194304 WInBlk = 65536
|
||||||
|
defal = F LstWrd = 131072 FType=2 FMxFil=10000
|
||||||
|
|
||||||
|
Number 0 508 522 536 538 634
|
||||||
|
Base 69862 65536 65766 68672 69267 65834
|
||||||
|
End 131072 65566 65834 69267 69862 68672
|
||||||
|
End1 131072 65566 65834 69267 69862 68672
|
||||||
|
Wr Pntr 69862 65536 65766 68672 69267 65834
|
||||||
|
Rd Pntr 69862 65536 65766 68672 69267 65834
|
||||||
|
Length 61210 30 68 595 595 2838
|
||||||
|
|
||||||
|
Number 998
|
||||||
|
Base 65566
|
||||||
|
End 65766
|
||||||
|
End1 65766
|
||||||
|
Wr Pntr 65566
|
||||||
|
Rd Pntr 65566
|
||||||
|
Length 200
|
||||||
|
|
||||||
|
|
||||||
|
dumping /fiocom/, unit = 3 NFiles = 1 SizExt = 524288 WInBlk = 65536
|
||||||
|
defal = T LstWrd = 131072 FType=2 FMxFil=10000
|
||||||
|
|
||||||
|
Number 0
|
||||||
|
Base 65536
|
||||||
|
End 131072
|
||||||
|
End1 131072
|
||||||
|
Wr Pntr 65536
|
||||||
|
Rd Pntr 65536
|
||||||
|
Length 65536
|
||||||
|
Error termination in NtrErr:
|
||||||
|
NtrErr Called from FileIO.
|
2
G09/Large_core/Atoms/vtz/O.g09_zmat
Normal file
2
G09/Large_core/Atoms/vtz/O.g09_zmat
Normal file
@ -0,0 +1,2 @@
|
|||||||
|
0,3
|
||||||
|
O
|
8
G09/Large_core/Atoms/vtz/O.inp
Normal file
8
G09/Large_core/Atoms/vtz/O.inp
Normal file
@ -0,0 +1,8 @@
|
|||||||
|
#p ROCCSD(T) cc-pVTZ pop=full gfprint
|
||||||
|
|
||||||
|
G2
|
||||||
|
|
||||||
|
0,3
|
||||||
|
O
|
||||||
|
|
||||||
|
|
1255
G09/Large_core/Atoms/vtz/O.out
Normal file
1255
G09/Large_core/Atoms/vtz/O.out
Normal file
File diff suppressed because it is too large
Load Diff
2
G09/Large_core/Atoms/vtz/P.g09_zmat
Normal file
2
G09/Large_core/Atoms/vtz/P.g09_zmat
Normal file
@ -0,0 +1,2 @@
|
|||||||
|
0,4
|
||||||
|
P
|
8
G09/Large_core/Atoms/vtz/P.inp
Normal file
8
G09/Large_core/Atoms/vtz/P.inp
Normal file
@ -0,0 +1,8 @@
|
|||||||
|
#p ROCCSD(T) cc-pVTZ pop=full gfprint
|
||||||
|
|
||||||
|
G2
|
||||||
|
|
||||||
|
0,4
|
||||||
|
P
|
||||||
|
|
||||||
|
|
1417
G09/Large_core/Atoms/vtz/P.out
Normal file
1417
G09/Large_core/Atoms/vtz/P.out
Normal file
File diff suppressed because it is too large
Load Diff
2
G09/Large_core/Atoms/vtz/S.g09_zmat
Normal file
2
G09/Large_core/Atoms/vtz/S.g09_zmat
Normal file
@ -0,0 +1,2 @@
|
|||||||
|
0,3
|
||||||
|
S
|
8
G09/Large_core/Atoms/vtz/S.inp
Normal file
8
G09/Large_core/Atoms/vtz/S.inp
Normal file
@ -0,0 +1,8 @@
|
|||||||
|
#p ROCCSD(T) cc-pVTZ pop=full gfprint
|
||||||
|
|
||||||
|
G2
|
||||||
|
|
||||||
|
0,3
|
||||||
|
S
|
||||||
|
|
||||||
|
|
1436
G09/Large_core/Atoms/vtz/S.out
Normal file
1436
G09/Large_core/Atoms/vtz/S.out
Normal file
File diff suppressed because it is too large
Load Diff
2
G09/Large_core/Atoms/vtz/Si.g09_zmat
Normal file
2
G09/Large_core/Atoms/vtz/Si.g09_zmat
Normal file
@ -0,0 +1,2 @@
|
|||||||
|
0,3
|
||||||
|
Si
|
8
G09/Large_core/Atoms/vtz/Si.inp
Normal file
8
G09/Large_core/Atoms/vtz/Si.inp
Normal file
@ -0,0 +1,8 @@
|
|||||||
|
#p ROCCSD(T) cc-pVTZ pop=full gfprint
|
||||||
|
|
||||||
|
G2
|
||||||
|
|
||||||
|
0,3
|
||||||
|
Si
|
||||||
|
|
||||||
|
|
1478
G09/Large_core/Atoms/vtz/Si.out
Normal file
1478
G09/Large_core/Atoms/vtz/Si.out
Normal file
File diff suppressed because it is too large
Load Diff
4
G09/Large_core/Atoms/vtz/ccsdt_fc_vtz.template
Normal file
4
G09/Large_core/Atoms/vtz/ccsdt_fc_vtz.template
Normal file
@ -0,0 +1,4 @@
|
|||||||
|
#p ROCCSD(T) cc-pVTZ pop=full gfprint
|
||||||
|
|
||||||
|
G2
|
||||||
|
|
8
G09/Large_core/Atoms/vtz/create_ezfio.sh
Executable file
8
G09/Large_core/Atoms/vtz/create_ezfio.sh
Executable file
@ -0,0 +1,8 @@
|
|||||||
|
#! /bin/bash
|
||||||
|
|
||||||
|
for OUT in $( ls *.out ); do
|
||||||
|
MOL=${OUT%.*}
|
||||||
|
qp_convert_output_to_ezfio -o ${MOL} ${MOL}.out
|
||||||
|
done
|
||||||
|
|
||||||
|
|
19
G09/Large_core/Atoms/vtz/create_input.sh
Executable file
19
G09/Large_core/Atoms/vtz/create_input.sh
Executable file
@ -0,0 +1,19 @@
|
|||||||
|
#! /bin/bash
|
||||||
|
|
||||||
|
if [ $# != 1 ]
|
||||||
|
then
|
||||||
|
echo "Please provide template file"
|
||||||
|
fi
|
||||||
|
|
||||||
|
if [ $# = 1 ]
|
||||||
|
then
|
||||||
|
|
||||||
|
for XYZ in $( ls *.g09_zmat ); do
|
||||||
|
MOL=${XYZ%.*}
|
||||||
|
cat $1 ${MOL}.g09_zmat > ${MOL}.inp
|
||||||
|
echo >> ${MOL}.inp
|
||||||
|
echo >> ${MOL}.inp
|
||||||
|
done
|
||||||
|
|
||||||
|
fi
|
||||||
|
|
15
G09/Large_core/Atoms/vtz/list_atoms
Normal file
15
G09/Large_core/Atoms/vtz/list_atoms
Normal file
@ -0,0 +1,15 @@
|
|||||||
|
list_atom="
|
||||||
|
Be
|
||||||
|
Cl
|
||||||
|
C
|
||||||
|
F
|
||||||
|
H
|
||||||
|
Li
|
||||||
|
Mg
|
||||||
|
Na
|
||||||
|
N
|
||||||
|
O
|
||||||
|
P
|
||||||
|
Si
|
||||||
|
S
|
||||||
|
"
|
10
G09/Large_core/Atoms/vtz/run_g09.sh
Executable file
10
G09/Large_core/Atoms/vtz/run_g09.sh
Executable file
@ -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
|
||||||
|
|
24
G09/Large_core/Atoms/vtz/slurm-41714.out
Normal file
24
G09/Large_core/Atoms/vtz/slurm-41714.out
Normal file
@ -0,0 +1,24 @@
|
|||||||
|
Error: segmentation violation
|
||||||
|
rax 0000000000000000, rbx 00000000013dc140, rcx ffffffffffffffff
|
||||||
|
rdx 00000000000006db, rsp 00007fffc35a4938, rbp 00007fffc35a4960
|
||||||
|
rsi 000000000000000b, rdi 00000000000006db, r8 00007fdcd10ab740
|
||||||
|
r9 0000000000000000, r10 00007fffc35a43a0, r11 0000000000000202
|
||||||
|
r12 00007fffc35a4e60, r13 000000000238f520, r14 00000000013c5630
|
||||||
|
r15 00007fdcc03b09b0
|
||||||
|
--- traceback not available
|
||||||
|
Error: segmentation violation
|
||||||
|
rax 0000000000000000, rbx 00000000013dc140, rcx ffffffffffffffff
|
||||||
|
rdx 00000000000006dd, rsp 00007ffef6eae548, rbp 00007ffef6eae570
|
||||||
|
rsi 000000000000000b, rdi 00000000000006dd, r8 00007fbf1a326740
|
||||||
|
r9 0000000000000000, r10 00007ffef6eadfa0, r11 0000000000000206
|
||||||
|
r12 00007ffef6eaea70, r13 000000000238f520, r14 00000000013c5630
|
||||||
|
r15 00007fbf09666568
|
||||||
|
--- traceback not available
|
||||||
|
Error: segmentation violation
|
||||||
|
rax 0000000000000000, rbx 00000000013dc140, rcx ffffffffffffffff
|
||||||
|
rdx 00000000000006e4, rsp 00007ffdf1e60278, rbp 00007ffdf1e602a0
|
||||||
|
rsi 000000000000000b, rdi 00000000000006e4, r8 00007f4208573740
|
||||||
|
r9 0000000000000000, r10 00007ffdf1e5fce0, r11 0000000000000206
|
||||||
|
r12 00007ffdf1e607a0, r13 000000000238f520, r14 00000000013c5630
|
||||||
|
r15 00007f41f78d9978
|
||||||
|
--- traceback not available
|
BIN
G09/Large_core/Large_core.tar
Normal file
BIN
G09/Large_core/Large_core.tar
Normal file
Binary file not shown.
9
G09/Large_core/Molecules/vdz/BeH.inp
Normal file
9
G09/Large_core/Molecules/vdz/BeH.inp
Normal file
@ -0,0 +1,9 @@
|
|||||||
|
#p ROCCSD(T) cc-pVDZ pop=full gfprint
|
||||||
|
|
||||||
|
G2
|
||||||
|
|
||||||
|
0,2
|
||||||
|
Be
|
||||||
|
H,1,RBEH
|
||||||
|
|
||||||
|
RBEH=1.34380733
|
993
G09/Large_core/Molecules/vdz/BeH.out
Normal file
993
G09/Large_core/Molecules/vdz/BeH.out
Normal file
@ -0,0 +1,993 @@
|
|||||||
|
Entering Gaussian System, Link 0=g09
|
||||||
|
Input=BeH.inp
|
||||||
|
Output=BeH.out
|
||||||
|
Initial command:
|
||||||
|
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39782.inp" -scrdir="/mnt/beegfs/tmpdir/41496/"
|
||||||
|
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39783.
|
||||||
|
|
||||||
|
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
|
||||||
|
25-Mar-2019
|
||||||
|
******************************************
|
||||||
|
-------------------------------------
|
||||||
|
#p ROCCSD(T) cc-pVDZ pop=full gfprint
|
||||||
|
-------------------------------------
|
||||||
|
1/38=1/1;
|
||||||
|
2/12=2,17=6,18=5,40=1/2;
|
||||||
|
3/5=16,11=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=1/1,4;
|
||||||
|
9/5=7,14=2/13;
|
||||||
|
6/7=3/1;
|
||||||
|
99/5=1,9=1/99;
|
||||||
|
Leave Link 1 at Mon Mar 25 23:37:52 2019, MaxMem= 0 cpu: 0.1
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
|
||||||
|
--
|
||||||
|
G2
|
||||||
|
--
|
||||||
|
Symbolic Z-matrix:
|
||||||
|
Charge = 0 Multiplicity = 2
|
||||||
|
Be
|
||||||
|
H 1 RBEH
|
||||||
|
Variables:
|
||||||
|
RBEH 1.34381
|
||||||
|
|
||||||
|
NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0
|
||||||
|
NMic= 0 NMicF= 0.
|
||||||
|
Isotopes and Nuclear Properties:
|
||||||
|
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
|
||||||
|
in nuclear magnetons)
|
||||||
|
|
||||||
|
Atom 1 2
|
||||||
|
IAtWgt= 9 1
|
||||||
|
AtmWgt= 9.0121825 1.0078250
|
||||||
|
NucSpn= 3 1
|
||||||
|
AtZEff= 0.0000000 0.0000000
|
||||||
|
NQMom= 5.2880000 0.0000000
|
||||||
|
NMagM= -1.1779000 2.7928460
|
||||||
|
AtZNuc= 4.0000000 1.0000000
|
||||||
|
Leave Link 101 at Mon Mar 25 23:37:53 2019, MaxMem= 33554432 cpu: 0.1
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
|
||||||
|
Input orientation:
|
||||||
|
---------------------------------------------------------------------
|
||||||
|
Center Atomic Atomic Coordinates (Angstroms)
|
||||||
|
Number Number Type X Y Z
|
||||||
|
---------------------------------------------------------------------
|
||||||
|
1 4 0 0.000000 0.000000 0.000000
|
||||||
|
2 1 0 0.000000 0.000000 1.343807
|
||||||
|
---------------------------------------------------------------------
|
||||||
|
Stoichiometry BeH(2)
|
||||||
|
Framework group C*V[C*(HBe)]
|
||||||
|
Deg. of freedom 1
|
||||||
|
Full point group C*V NOp 4
|
||||||
|
Largest Abelian subgroup C2V NOp 4
|
||||||
|
Largest concise Abelian subgroup C1 NOp 1
|
||||||
|
Standard orientation:
|
||||||
|
---------------------------------------------------------------------
|
||||||
|
Center Atomic Atomic Coordinates (Angstroms)
|
||||||
|
Number Number Type X Y Z
|
||||||
|
---------------------------------------------------------------------
|
||||||
|
1 4 0 0.000000 0.000000 0.268761
|
||||||
|
2 1 0 0.000000 0.000000 -1.075046
|
||||||
|
---------------------------------------------------------------------
|
||||||
|
Rotational constants (GHZ): 0.0000000 308.7422835 308.7422835
|
||||||
|
Leave Link 202 at Mon Mar 25 23:37:53 2019, MaxMem= 33554432 cpu: 0.0
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
|
||||||
|
Standard basis: CC-pVDZ (5D, 7F)
|
||||||
|
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
|
||||||
|
Ernie: 2 primitive shells out of 27 were deleted.
|
||||||
|
AO basis set (Overlap normalization):
|
||||||
|
Atom Be1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.507885565813
|
||||||
|
0.2940000000D+04 0.6808458737D-03
|
||||||
|
0.4412000000D+03 0.5242960077D-02
|
||||||
|
0.1005000000D+03 0.2663953212D-01
|
||||||
|
0.2843000000D+02 0.1001463950D+00
|
||||||
|
0.9169000000D+01 0.2701437812D+00
|
||||||
|
0.3196000000D+01 0.4529540905D+00
|
||||||
|
0.1159000000D+01 0.2973339273D+00
|
||||||
|
Atom Be1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.507885565813
|
||||||
|
0.2940000000D+04 0.5041655189D-05
|
||||||
|
0.1005000000D+03 0.1593778144D-03
|
||||||
|
0.2843000000D+02 -0.1778962862D-02
|
||||||
|
0.9169000000D+01 -0.7234511580D-02
|
||||||
|
0.3196000000D+01 -0.7688272080D-01
|
||||||
|
0.1159000000D+01 -0.1622588292D+00
|
||||||
|
0.1811000000D+00 0.1094969306D+01
|
||||||
|
Atom Be1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.507885565813
|
||||||
|
0.5890000000D-01 0.1000000000D+01
|
||||||
|
Atom Be1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 0.507885565813
|
||||||
|
0.3619000000D+01 0.4556067900D-01
|
||||||
|
0.7110000000D+00 0.2650676513D+00
|
||||||
|
0.1951000000D+00 0.8035964108D+00
|
||||||
|
Atom Be1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 0.507885565813
|
||||||
|
0.6018000000D-01 0.1000000000D+01
|
||||||
|
Atom Be1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 0.507885565813
|
||||||
|
0.2380000000D+00 0.1000000000D+01
|
||||||
|
Atom H2 Shell 7 S 3 bf 15 - 15 0.000000000000 0.000000000000 -2.031542263251
|
||||||
|
0.1301000000D+02 0.3349872639D-01
|
||||||
|
0.1962000000D+01 0.2348008012D+00
|
||||||
|
0.4446000000D+00 0.8136829579D+00
|
||||||
|
Atom H2 Shell 8 S 1 bf 16 - 16 0.000000000000 0.000000000000 -2.031542263251
|
||||||
|
0.1220000000D+00 0.1000000000D+01
|
||||||
|
Atom H2 Shell 9 P 1 bf 17 - 19 0.000000000000 0.000000000000 -2.031542263251
|
||||||
|
0.7270000000D+00 0.1000000000D+01
|
||||||
|
There are 11 symmetry adapted cartesian basis functions of A1 symmetry.
|
||||||
|
There are 1 symmetry adapted cartesian basis functions of A2 symmetry.
|
||||||
|
There are 4 symmetry adapted cartesian basis functions of B1 symmetry.
|
||||||
|
There are 4 symmetry adapted cartesian basis functions of B2 symmetry.
|
||||||
|
There are 10 symmetry adapted basis functions of A1 symmetry.
|
||||||
|
There are 1 symmetry adapted basis functions of A2 symmetry.
|
||||||
|
There are 4 symmetry adapted basis functions of B1 symmetry.
|
||||||
|
There are 4 symmetry adapted basis functions of B2 symmetry.
|
||||||
|
19 basis functions, 40 primitive gaussians, 20 cartesian basis functions
|
||||||
|
3 alpha electrons 2 beta electrons
|
||||||
|
nuclear repulsion energy 1.5751579762 Hartrees.
|
||||||
|
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
|
||||||
|
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
|
||||||
|
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
|
||||||
|
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
|
||||||
|
Integral buffers will be 131072 words long.
|
||||||
|
Raffenetti 2 integral format.
|
||||||
|
Two-electron integral symmetry is turned on.
|
||||||
|
Leave Link 301 at Mon Mar 25 23:37:53 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= 19 RedAO= T EigKep= 7.47D-02 NBF= 10 1 4 4
|
||||||
|
NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 4 4
|
||||||
|
Leave Link 302 at Mon Mar 25 23:37:54 2019, MaxMem= 33554432 cpu: 0.1
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
|
||||||
|
DipDrv: MaxL=1.
|
||||||
|
Leave Link 303 at Mon Mar 25 23:37:55 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= -15.1059900525107
|
||||||
|
JPrj=0 DoOrth=F DoCkMO=F.
|
||||||
|
Initial guess orbital symmetries:
|
||||||
|
Occupied (SG) (SG) (SG)
|
||||||
|
Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA)
|
||||||
|
(DLTA) (SG) (SG) (PI) (PI) (SG)
|
||||||
|
The electronic state of the initial guess is 2-SG.
|
||||||
|
Leave Link 401 at Mon Mar 25 23:37:55 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=868738.
|
||||||
|
IVT= 20196 IEndB= 20196 NGot= 33554432 MDV= 33522678
|
||||||
|
LenX= 33522678 LenY= 33521796
|
||||||
|
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= 190 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||||||
|
Petite list used in FoFCou.
|
||||||
|
|
||||||
|
Cycle 1 Pass 1 IDiag 1:
|
||||||
|
E= -15.1364074205373
|
||||||
|
DIIS: error= 2.67D-02 at cycle 1 NSaved= 1.
|
||||||
|
NSaved= 1 IEnMin= 1 EnMin= -15.1364074205373 IErMin= 1 ErrMin= 2.67D-02
|
||||||
|
ErrMax= 2.67D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.52D-03 BMatP= 9.52D-03
|
||||||
|
IDIUse=3 WtCom= 7.33D-01 WtEn= 2.67D-01
|
||||||
|
Coeff-Com: 0.100D+01
|
||||||
|
Coeff-En: 0.100D+01
|
||||||
|
Coeff: 0.100D+01
|
||||||
|
Gap= 0.160 Goal= None Shift= 0.000
|
||||||
|
GapD= 0.160 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
|
||||||
|
Damping current iteration by 5.00D-01
|
||||||
|
RMSDP=1.12D-02 MaxDP=1.65D-01 OVMax= 1.18D-01
|
||||||
|
|
||||||
|
Cycle 2 Pass 1 IDiag 1:
|
||||||
|
E= -15.1418281155593 Delta-E= -0.005420695022 Rises=F Damp=T
|
||||||
|
DIIS: error= 1.12D-02 at cycle 2 NSaved= 2.
|
||||||
|
NSaved= 2 IEnMin= 2 EnMin= -15.1418281155593 IErMin= 2 ErrMin= 1.12D-02
|
||||||
|
ErrMax= 1.12D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.14D-03 BMatP= 9.52D-03
|
||||||
|
IDIUse=3 WtCom= 8.88D-01 WtEn= 1.12D-01
|
||||||
|
Coeff-Com: -0.739D+00 0.174D+01
|
||||||
|
Coeff-En: 0.000D+00 0.100D+01
|
||||||
|
Coeff: -0.656D+00 0.166D+01
|
||||||
|
Gap= 0.131 Goal= None Shift= 0.000
|
||||||
|
RMSDP=5.99D-03 MaxDP=6.08D-02 DE=-5.42D-03 OVMax= 7.35D-02
|
||||||
|
|
||||||
|
Cycle 3 Pass 1 IDiag 1:
|
||||||
|
E= -15.1477052697496 Delta-E= -0.005877154190 Rises=F Damp=F
|
||||||
|
DIIS: error= 8.97D-03 at cycle 3 NSaved= 3.
|
||||||
|
NSaved= 3 IEnMin= 3 EnMin= -15.1477052697496 IErMin= 3 ErrMin= 8.97D-03
|
||||||
|
ErrMax= 8.97D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.63D-04 BMatP= 2.14D-03
|
||||||
|
IDIUse=3 WtCom= 9.10D-01 WtEn= 8.97D-02
|
||||||
|
Coeff-Com: -0.492D+00 0.906D+00 0.586D+00
|
||||||
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
||||||
|
Coeff: -0.448D+00 0.825D+00 0.623D+00
|
||||||
|
Gap= 0.134 Goal= None Shift= 0.000
|
||||||
|
RMSDP=5.53D-03 MaxDP=8.30D-02 DE=-5.88D-03 OVMax= 4.12D-02
|
||||||
|
|
||||||
|
Cycle 4 Pass 1 IDiag 1:
|
||||||
|
E= -15.1490862795854 Delta-E= -0.001381009836 Rises=F Damp=F
|
||||||
|
DIIS: error= 4.44D-03 at cycle 4 NSaved= 4.
|
||||||
|
NSaved= 4 IEnMin= 4 EnMin= -15.1490862795854 IErMin= 4 ErrMin= 4.44D-03
|
||||||
|
ErrMax= 4.44D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-04 BMatP= 5.63D-04
|
||||||
|
IDIUse=3 WtCom= 9.56D-01 WtEn= 4.44D-02
|
||||||
|
Coeff-Com: -0.294D+00 0.545D+00 0.237D-01 0.725D+00
|
||||||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||||||
|
Coeff: -0.281D+00 0.521D+00 0.227D-01 0.737D+00
|
||||||
|
Gap= 0.134 Goal= None Shift= 0.000
|
||||||
|
RMSDP=1.24D-03 MaxDP=1.86D-02 DE=-1.38D-03 OVMax= 1.12D-02
|
||||||
|
|
||||||
|
Cycle 5 Pass 1 IDiag 1:
|
||||||
|
E= -15.1492919488062 Delta-E= -0.000205669221 Rises=F Damp=F
|
||||||
|
DIIS: error= 2.85D-03 at cycle 5 NSaved= 5.
|
||||||
|
NSaved= 5 IEnMin= 5 EnMin= -15.1492919488062 IErMin= 5 ErrMin= 2.85D-03
|
||||||
|
ErrMax= 2.85D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.04D-05 BMatP= 1.20D-04
|
||||||
|
IDIUse=3 WtCom= 9.72D-01 WtEn= 2.85D-02
|
||||||
|
Coeff-Com: -0.767D-03 0.653D-02-0.500D-01-0.162D+01 0.267D+01
|
||||||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||||||
|
Coeff: -0.745D-03 0.634D-02-0.486D-01-0.158D+01 0.262D+01
|
||||||
|
Gap= 0.135 Goal= None Shift= 0.000
|
||||||
|
RMSDP=2.35D-03 MaxDP=3.39D-02 DE=-2.06D-04 OVMax= 2.09D-02
|
||||||
|
|
||||||
|
Cycle 6 Pass 1 IDiag 1:
|
||||||
|
E= -15.1494410346964 Delta-E= -0.000149085890 Rises=F Damp=F
|
||||||
|
DIIS: error= 2.49D-05 at cycle 6 NSaved= 6.
|
||||||
|
NSaved= 6 IEnMin= 6 EnMin= -15.1494410346964 IErMin= 6 ErrMin= 2.49D-05
|
||||||
|
ErrMax= 2.49D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.13D-09 BMatP= 5.04D-05
|
||||||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||||
|
Coeff-Com: 0.387D-03-0.178D-02 0.157D-01-0.267D-01-0.937D-02 0.102D+01
|
||||||
|
Coeff: 0.387D-03-0.178D-02 0.157D-01-0.267D-01-0.937D-02 0.102D+01
|
||||||
|
Gap= 0.135 Goal= None Shift= 0.000
|
||||||
|
RMSDP=2.22D-05 MaxDP=2.71D-04 DE=-1.49D-04 OVMax= 1.45D-04
|
||||||
|
|
||||||
|
Cycle 7 Pass 1 IDiag 1:
|
||||||
|
E= -15.1494410519535 Delta-E= -0.000000017257 Rises=F Damp=F
|
||||||
|
DIIS: error= 7.64D-06 at cycle 7 NSaved= 7.
|
||||||
|
NSaved= 7 IEnMin= 7 EnMin= -15.1494410519535 IErMin= 7 ErrMin= 7.64D-06
|
||||||
|
ErrMax= 7.64D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.27D-10 BMatP= 8.13D-09
|
||||||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||||
|
Coeff-Com: 0.259D-03-0.436D-03-0.132D-02 0.182D-01-0.222D-01-0.620D-01
|
||||||
|
Coeff-Com: 0.107D+01
|
||||||
|
Coeff: 0.259D-03-0.436D-03-0.132D-02 0.182D-01-0.222D-01-0.620D-01
|
||||||
|
Coeff: 0.107D+01
|
||||||
|
Gap= 0.135 Goal= None Shift= 0.000
|
||||||
|
RMSDP=3.43D-06 MaxDP=4.85D-05 DE=-1.73D-08 OVMax= 3.39D-05
|
||||||
|
|
||||||
|
Cycle 8 Pass 1 IDiag 1:
|
||||||
|
E= -15.1494410528443 Delta-E= -0.000000000891 Rises=F Damp=F
|
||||||
|
DIIS: error= 1.99D-06 at cycle 8 NSaved= 8.
|
||||||
|
NSaved= 8 IEnMin= 8 EnMin= -15.1494410528443 IErMin= 8 ErrMin= 1.99D-06
|
||||||
|
ErrMax= 1.99D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.32D-11 BMatP= 3.27D-10
|
||||||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||||
|
Coeff-Com: -0.121D-04-0.166D-05 0.376D-03 0.636D-03-0.190D-02 0.118D-01
|
||||||
|
Coeff-Com: -0.239D+00 0.123D+01
|
||||||
|
Coeff: -0.121D-04-0.166D-05 0.376D-03 0.636D-03-0.190D-02 0.118D-01
|
||||||
|
Coeff: -0.239D+00 0.123D+01
|
||||||
|
Gap= 0.135 Goal= None Shift= 0.000
|
||||||
|
RMSDP=1.64D-06 MaxDP=2.23D-05 DE=-8.91D-10 OVMax= 1.46D-05
|
||||||
|
|
||||||
|
Cycle 9 Pass 1 IDiag 1:
|
||||||
|
E= -15.1494410529190 Delta-E= -0.000000000075 Rises=F Damp=F
|
||||||
|
DIIS: error= 8.88D-08 at cycle 9 NSaved= 9.
|
||||||
|
NSaved= 9 IEnMin= 9 EnMin= -15.1494410529190 IErMin= 9 ErrMin= 8.88D-08
|
||||||
|
ErrMax= 8.88D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-13 BMatP= 2.32D-11
|
||||||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||||
|
Coeff-Com: 0.810D-05-0.136D-04-0.445D-04 0.542D-03-0.894D-03 0.495D-03
|
||||||
|
Coeff-Com: 0.484D-01-0.367D+00 0.132D+01
|
||||||
|
Coeff: 0.810D-05-0.136D-04-0.445D-04 0.542D-03-0.894D-03 0.495D-03
|
||||||
|
Coeff: 0.484D-01-0.367D+00 0.132D+01
|
||||||
|
Gap= 0.135 Goal= None Shift= 0.000
|
||||||
|
RMSDP=1.74D-07 MaxDP=2.63D-06 DE=-7.47D-11 OVMax= 1.39D-06
|
||||||
|
|
||||||
|
Cycle 10 Pass 1 IDiag 1:
|
||||||
|
E= -15.1494410529194 Delta-E= 0.000000000000 Rises=F Damp=F
|
||||||
|
DIIS: error= 7.30D-08 at cycle 10 NSaved= 10.
|
||||||
|
NSaved=10 IEnMin=10 EnMin= -15.1494410529194 IErMin=10 ErrMin= 7.30D-08
|
||||||
|
ErrMax= 7.30D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.25D-14 BMatP= 1.03D-13
|
||||||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||||
|
Coeff-Com: 0.136D-05-0.255D-05 0.239D-06-0.273D-04 0.790D-04-0.120D-03
|
||||||
|
Coeff-Com: -0.392D-03 0.159D-01-0.135D+00 0.112D+01
|
||||||
|
Coeff: 0.136D-05-0.255D-05 0.239D-06-0.273D-04 0.790D-04-0.120D-03
|
||||||
|
Coeff: -0.392D-03 0.159D-01-0.135D+00 0.112D+01
|
||||||
|
Gap= 0.135 Goal= None Shift= 0.000
|
||||||
|
RMSDP=4.93D-08 MaxDP=6.67D-07 DE=-3.27D-13 OVMax= 4.40D-07
|
||||||
|
|
||||||
|
Cycle 11 Pass 1 IDiag 1:
|
||||||
|
E= -15.1494410529195 Delta-E= 0.000000000000 Rises=F Damp=F
|
||||||
|
DIIS: error= 1.30D-08 at cycle 11 NSaved= 11.
|
||||||
|
NSaved=11 IEnMin=11 EnMin= -15.1494410529195 IErMin=11 ErrMin= 1.30D-08
|
||||||
|
ErrMax= 1.30D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-15 BMatP= 3.25D-14
|
||||||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||||
|
Coeff-Com: 0.183D-07-0.845D-07 0.109D-05 0.174D-06 0.259D-06 0.265D-04
|
||||||
|
Coeff-Com: -0.641D-03 0.401D-02-0.115D-01-0.922D-01 0.110D+01
|
||||||
|
Coeff: 0.183D-07-0.845D-07 0.109D-05 0.174D-06 0.259D-06 0.265D-04
|
||||||
|
Coeff: -0.641D-03 0.401D-02-0.115D-01-0.922D-01 0.110D+01
|
||||||
|
Gap= 0.135 Goal= None Shift= 0.000
|
||||||
|
RMSDP=1.04D-08 MaxDP=1.42D-07 DE=-1.17D-13 OVMax= 9.28D-08
|
||||||
|
|
||||||
|
Cycle 12 Pass 1 IDiag 1:
|
||||||
|
E= -15.1494410529195 Delta-E= 0.000000000000 Rises=F Damp=F
|
||||||
|
DIIS: error= 2.40D-10 at cycle 12 NSaved= 12.
|
||||||
|
NSaved=12 IEnMin=11 EnMin= -15.1494410529195 IErMin=12 ErrMin= 2.40D-10
|
||||||
|
ErrMax= 2.40D-10 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.50D-19 BMatP= 1.02D-15
|
||||||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||||
|
Coeff-Com: 0.172D-07-0.340D-07-0.116D-07 0.121D-05-0.224D-05 0.504D-05
|
||||||
|
Coeff-Com: 0.554D-04-0.488D-03 0.577D-03 0.985D-02-0.988D-01 0.109D+01
|
||||||
|
Coeff: 0.172D-07-0.340D-07-0.116D-07 0.121D-05-0.224D-05 0.504D-05
|
||||||
|
Coeff: 0.554D-04-0.488D-03 0.577D-03 0.985D-02-0.988D-01 0.109D+01
|
||||||
|
Gap= 0.135 Goal= None Shift= 0.000
|
||||||
|
RMSDP=1.27D-10 MaxDP=1.87D-09 DE= 1.07D-14 OVMax= 8.08D-10
|
||||||
|
|
||||||
|
SCF Done: E(ROHF) = -15.1494410529 A.U. after 12 cycles
|
||||||
|
NFock= 12 Conv=0.13D-09 -V/T= 2.0004
|
||||||
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
||||||
|
<L.S>= 0.000000000000E+00
|
||||||
|
KE= 1.514339738119D+01 PE=-3.791940321666D+01 EE= 6.051406806323D+00
|
||||||
|
Annihilation of the first spin contaminant:
|
||||||
|
S**2 before annihilation 0.7500, after 0.7500
|
||||||
|
Leave Link 502 at Mon Mar 25 23:37:56 2019, MaxMem= 33554432 cpu: 0.2
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
||||||
|
Windowed orbitals will be sorted by symmetry type.
|
||||||
|
GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1
|
||||||
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
||||||
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
||||||
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
||||||
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
||||||
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
||||||
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||||||
|
Petite list used in FoFCou.
|
||||||
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
||||||
|
ExpMin= 5.89D-02 ExpMax= 2.94D+03 ExpMxC= 1.01D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
||||||
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
|
||||||
|
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
||||||
|
Largest valence mixing into a core orbital is 2.62D-04
|
||||||
|
Largest core mixing into a valence orbital is 8.84D-05
|
||||||
|
Largest valence mixing into a core orbital is 2.87D-04
|
||||||
|
Largest core mixing into a valence orbital is 7.81D-05
|
||||||
|
Range of M.O.s used for correlation: 2 19
|
||||||
|
NBasis= 19 NAE= 3 NBE= 2 NFC= 1 NFV= 0
|
||||||
|
NROrb= 18 NOA= 2 NOB= 1 NVA= 16 NVB= 17
|
||||||
|
Singles contribution to E2= -0.1402127199D-03
|
||||||
|
Leave Link 801 at Mon Mar 25 23:37:57 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= 33383804
|
||||||
|
LASXX= 1396 LTotXX= 1396 LenRXX= 1396
|
||||||
|
LTotAB= 1812 MaxLAS= 7560 LenRXY= 7560
|
||||||
|
NonZer= 8424 LenScr= 720896 LnRSAI= 0
|
||||||
|
LnScr1= 0 LExtra= 0 Total= 729852
|
||||||
|
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= 33383804
|
||||||
|
LASXX= 729 LTotXX= 729 LenRXX= 3780
|
||||||
|
LTotAB= 720 MaxLAS= 3780 LenRXY= 720
|
||||||
|
NonZer= 4212 LenScr= 720896 LnRSAI= 0
|
||||||
|
LnScr1= 0 LExtra= 0 Total= 725396
|
||||||
|
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 = 0.7708596037D-03 E2= -0.1191880949D-02
|
||||||
|
alpha-beta T2 = 0.1255859626D-01 E2= -0.2634043808D-01
|
||||||
|
beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00
|
||||||
|
ANorm= 0.1006721678D+01
|
||||||
|
E2 = -0.2767253175D-01 EUMP2 = -0.15177113584668D+02
|
||||||
|
(S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00
|
||||||
|
E(PUHF)= -0.15149441053D+02 E(PMP2)= -0.15177113585D+02
|
||||||
|
Leave Link 804 at Mon Mar 25 23:37:57 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=840442.
|
||||||
|
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= 190 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)= 0.77803956D-02
|
||||||
|
Maximum subspace dimension= 5
|
||||||
|
Norm of the A-vectors is 3.2552119D-03 conv= 1.00D-05.
|
||||||
|
RLE energy= -0.0273110292
|
||||||
|
E3= -0.74101610D-02 EROMP3= -0.15184523746D+02
|
||||||
|
E4(SDQ)= -0.20777382D-02 ROMP4(SDQ)= -0.15186601484D+02
|
||||||
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
||||||
|
DE(Corr)= -0.27306091E-01 E(Corr)= -15.176747144
|
||||||
|
NORM(A)= 0.10065115D+01
|
||||||
|
Iteration Nr. 2
|
||||||
|
**********************
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 6
|
||||||
|
NAB= 2 NAA= 1 NBB= 0.
|
||||||
|
Norm of the A-vectors is 6.1037024D-02 conv= 1.00D-05.
|
||||||
|
RLE energy= -0.0279024170
|
||||||
|
DE(Corr)= -0.34622584E-01 E(CORR)= -15.184063637 Delta=-7.32D-03
|
||||||
|
NORM(A)= 0.10068282D+01
|
||||||
|
Iteration Nr. 3
|
||||||
|
**********************
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 6
|
||||||
|
NAB= 2 NAA= 1 NBB= 0.
|
||||||
|
Norm of the A-vectors is 5.8109329D-02 conv= 1.00D-05.
|
||||||
|
RLE energy= -0.0294520485
|
||||||
|
DE(Corr)= -0.34801278E-01 E(CORR)= -15.184242331 Delta=-1.79D-04
|
||||||
|
NORM(A)= 0.10077943D+01
|
||||||
|
Iteration Nr. 4
|
||||||
|
**********************
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 6
|
||||||
|
NAB= 2 NAA= 1 NBB= 0.
|
||||||
|
Norm of the A-vectors is 4.9780918D-02 conv= 1.00D-05.
|
||||||
|
RLE energy= 0.0069383008
|
||||||
|
DE(Corr)= -0.35322257E-01 E(CORR)= -15.184763310 Delta=-5.21D-04
|
||||||
|
NORM(A)= 0.10191858D+01
|
||||||
|
Iteration Nr. 5
|
||||||
|
**********************
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 6
|
||||||
|
NAB= 2 NAA= 1 NBB= 0.
|
||||||
|
Norm of the A-vectors is 2.3936179D-01 conv= 1.00D-05.
|
||||||
|
RLE energy= -0.0341299735
|
||||||
|
DE(Corr)= -0.22025658E-01 E(CORR)= -15.171466710 Delta= 1.33D-02
|
||||||
|
NORM(A)= 0.10122214D+01
|
||||||
|
Iteration Nr. 6
|
||||||
|
**********************
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 6
|
||||||
|
NAB= 2 NAA= 1 NBB= 0.
|
||||||
|
Norm of the A-vectors is 2.2728216D-02 conv= 1.00D-05.
|
||||||
|
RLE energy= -0.0385590819
|
||||||
|
DE(Corr)= -0.37035711E-01 E(CORR)= -15.186476764 Delta=-1.50D-02
|
||||||
|
NORM(A)= 0.10167070D+01
|
||||||
|
Iteration Nr. 7
|
||||||
|
**********************
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 6
|
||||||
|
NAB= 2 NAA= 1 NBB= 0.
|
||||||
|
Norm of the A-vectors is 1.5177785D-03 conv= 1.00D-05.
|
||||||
|
RLE energy= -0.0383885203
|
||||||
|
DE(Corr)= -0.38465730E-01 E(CORR)= -15.187906783 Delta=-1.43D-03
|
||||||
|
NORM(A)= 0.10163320D+01
|
||||||
|
Iteration Nr. 8
|
||||||
|
**********************
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 6
|
||||||
|
NAB= 2 NAA= 1 NBB= 0.
|
||||||
|
Norm of the A-vectors is 1.4877874D-04 conv= 1.00D-05.
|
||||||
|
RLE energy= -0.0384020899
|
||||||
|
DE(Corr)= -0.38388132E-01 E(CORR)= -15.187829185 Delta= 7.76D-05
|
||||||
|
NORM(A)= 0.10163602D+01
|
||||||
|
Iteration Nr. 9
|
||||||
|
**********************
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 6
|
||||||
|
NAB= 2 NAA= 1 NBB= 0.
|
||||||
|
Norm of the A-vectors is 1.1464251D-04 conv= 1.00D-05.
|
||||||
|
RLE energy= -0.0383837773
|
||||||
|
DE(Corr)= -0.38394747E-01 E(CORR)= -15.187835800 Delta=-6.61D-06
|
||||||
|
NORM(A)= 0.10163202D+01
|
||||||
|
Iteration Nr. 10
|
||||||
|
**********************
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 6
|
||||||
|
NAB= 2 NAA= 1 NBB= 0.
|
||||||
|
Norm of the A-vectors is 4.5439703D-05 conv= 1.00D-05.
|
||||||
|
RLE energy= -0.0383884057
|
||||||
|
DE(Corr)= -0.38386372E-01 E(CORR)= -15.187827424 Delta= 8.38D-06
|
||||||
|
NORM(A)= 0.10163292D+01
|
||||||
|
Iteration Nr. 11
|
||||||
|
**********************
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 6
|
||||||
|
NAB= 2 NAA= 1 NBB= 0.
|
||||||
|
Norm of the A-vectors is 3.4597493D-06 conv= 1.00D-05.
|
||||||
|
RLE energy= -0.0383884389
|
||||||
|
DE(Corr)= -0.38388413E-01 E(CORR)= -15.187829466 Delta=-2.04D-06
|
||||||
|
NORM(A)= 0.10163293D+01
|
||||||
|
Iteration Nr. 12
|
||||||
|
**********************
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 6
|
||||||
|
NAB= 2 NAA= 1 NBB= 0.
|
||||||
|
Norm of the A-vectors is 9.0142800D-07 conv= 1.00D-05.
|
||||||
|
RLE energy= -0.0383884341
|
||||||
|
DE(Corr)= -0.38388434E-01 E(CORR)= -15.187829487 Delta=-2.12D-08
|
||||||
|
NORM(A)= 0.10163293D+01
|
||||||
|
CI/CC converged in 12 iterations to DelEn=-2.12D-08 Conv= 1.00D-07 ErrA1= 9.01D-07 Conv= 1.00D-05
|
||||||
|
Largest amplitude= 4.03D-02
|
||||||
|
Time for triples= 0.39 seconds.
|
||||||
|
T4(CCSD)= -0.40353201D-03
|
||||||
|
T5(CCSD)= -0.47927977D-05
|
||||||
|
CCSD(T)= -0.15188237812D+02
|
||||||
|
Discarding MO integrals.
|
||||||
|
Leave Link 913 at Mon Mar 25 23:38:01 2019, MaxMem= 33554432 cpu: 1.8
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
||||||
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
||||||
|
|
||||||
|
**********************************************************************
|
||||||
|
|
||||||
|
Population analysis using the SCF density.
|
||||||
|
|
||||||
|
**********************************************************************
|
||||||
|
|
||||||
|
Orbital symmetries:
|
||||||
|
Occupied (SG) (SG) (SG)
|
||||||
|
Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA)
|
||||||
|
(DLTA) (SG) (SG) (PI) (PI) (SG)
|
||||||
|
The electronic state is 2-SG.
|
||||||
|
Alpha occ. eigenvalues -- -4.71811 -0.48235 -0.30971
|
||||||
|
Alpha virt. eigenvalues -- 0.04970 0.04970 0.17167 0.28029 0.34408
|
||||||
|
Alpha virt. eigenvalues -- 0.34408 0.37210 0.61103 0.61103 0.63742
|
||||||
|
Alpha virt. eigenvalues -- 0.63742 0.67880 1.17795 1.81252 1.81252
|
||||||
|
Alpha virt. eigenvalues -- 2.27779
|
||||||
|
Molecular Orbital Coefficients:
|
||||||
|
1 2 3 4 5
|
||||||
|
O O O V V
|
||||||
|
Eigenvalues -- -4.71811 -0.48235 -0.30971 0.04970 0.04970
|
||||||
|
1 1 Be 1S 0.99835 -0.12741 -0.12669 0.00000 0.00000
|
||||||
|
2 2S 0.01271 0.27579 0.37305 0.00000 0.00000
|
||||||
|
3 3S -0.00449 0.14738 0.45150 0.00000 0.00000
|
||||||
|
4 4PX 0.00000 0.00000 0.00000 0.00000 0.28033
|
||||||
|
5 4PY 0.00000 0.00000 0.00000 0.28033 0.00000
|
||||||
|
6 4PZ 0.00129 -0.24344 0.43422 0.00000 0.00000
|
||||||
|
7 5PX 0.00000 0.00000 0.00000 0.00000 0.80647
|
||||||
|
8 5PY 0.00000 0.00000 0.00000 0.80647 0.00000
|
||||||
|
9 5PZ -0.00061 -0.04459 0.25845 0.00000 0.00000
|
||||||
|
10 6D 0 0.00009 0.03682 0.01943 0.00000 0.00000
|
||||||
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00703
|
||||||
|
12 6D-1 0.00000 0.00000 0.00000 0.00703 0.00000
|
||||||
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
15 2 H 1S 0.00179 0.39957 -0.12322 0.00000 0.00000
|
||||||
|
16 2S 0.00033 0.22614 -0.07425 0.00000 0.00000
|
||||||
|
17 3PX 0.00000 0.00000 0.00000 0.00000 0.01068
|
||||||
|
18 3PY 0.00000 0.00000 0.00000 0.01068 0.00000
|
||||||
|
19 3PZ 0.00130 0.02257 -0.00413 0.00000 0.00000
|
||||||
|
6 7 8 9 10
|
||||||
|
V V V V V
|
||||||
|
Eigenvalues -- 0.17167 0.28029 0.34408 0.34408 0.37210
|
||||||
|
1 1 Be 1S 0.01055 -0.00858 0.00000 0.00000 0.00470
|
||||||
|
2 2S 0.20115 1.45391 0.00000 0.00000 -0.82327
|
||||||
|
3 3S -1.68559 -1.43636 0.00000 0.00000 -0.43144
|
||||||
|
4 4PX 0.00000 0.00000 0.00000 1.20249 0.00000
|
||||||
|
5 4PY 0.00000 0.00000 1.20249 0.00000 0.00000
|
||||||
|
6 4PZ -0.07991 0.50346 0.00000 0.00000 1.00124
|
||||||
|
7 5PX 0.00000 0.00000 0.00000 -0.94176 0.00000
|
||||||
|
8 5PY 0.00000 0.00000 -0.94176 0.00000 0.00000
|
||||||
|
9 5PZ 1.64000 -0.56771 0.00000 0.00000 0.11903
|
||||||
|
10 6D 0 -0.05726 -0.00278 0.00000 0.00000 0.15564
|
||||||
|
11 6D+1 0.00000 0.00000 0.00000 0.00980 0.00000
|
||||||
|
12 6D-1 0.00000 0.00000 0.00980 0.00000 0.00000
|
||||||
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
15 2 H 1S 0.14142 -0.02173 0.00000 0.00000 -0.04230
|
||||||
|
16 2S 1.73297 0.00907 0.00000 0.00000 1.60740
|
||||||
|
17 3PX 0.00000 0.00000 0.00000 0.02266 0.00000
|
||||||
|
18 3PY 0.00000 0.00000 0.02266 0.00000 0.00000
|
||||||
|
19 3PZ 0.03267 -0.00270 0.00000 0.00000 -0.02119
|
||||||
|
11 12 13 14 15
|
||||||
|
V V V V V
|
||||||
|
Eigenvalues -- 0.61103 0.61103 0.63742 0.63742 0.67880
|
||||||
|
1 1 Be 1S 0.00000 0.00000 0.00000 0.00000 -0.05990
|
||||||
|
2 2S 0.00000 0.00000 0.00000 0.00000 -0.28659
|
||||||
|
3 3S 0.00000 0.00000 0.00000 0.00000 -1.45334
|
||||||
|
4 4PX 0.00548 0.00000 0.00000 0.00000 0.00000
|
||||||
|
5 4PY 0.00000 0.00548 0.00000 0.00000 0.00000
|
||||||
|
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.24734
|
||||||
|
7 5PX -0.00081 0.00000 0.00000 0.00000 0.00000
|
||||||
|
8 5PY 0.00000 -0.00081 0.00000 0.00000 0.00000
|
||||||
|
9 5PZ 0.00000 0.00000 0.00000 0.00000 1.17556
|
||||||
|
10 6D 0 0.00000 0.00000 0.00000 0.00000 -1.01333
|
||||||
|
11 6D+1 0.98612 0.00000 0.00000 0.00000 0.00000
|
||||||
|
12 6D-1 0.00000 0.98612 0.00000 0.00000 0.00000
|
||||||
|
13 6D+2 0.00000 0.00000 1.00000 0.00000 0.00000
|
||||||
|
14 6D-2 0.00000 0.00000 0.00000 1.00000 0.00000
|
||||||
|
15 2 H 1S 0.00000 0.00000 0.00000 0.00000 -0.51454
|
||||||
|
16 2S 0.00000 0.00000 0.00000 0.00000 2.80762
|
||||||
|
17 3PX -0.03317 0.00000 0.00000 0.00000 0.00000
|
||||||
|
18 3PY 0.00000 -0.03317 0.00000 0.00000 0.00000
|
||||||
|
19 3PZ 0.00000 0.00000 0.00000 0.00000 0.09149
|
||||||
|
16 17 18 19
|
||||||
|
V V V V
|
||||||
|
Eigenvalues -- 1.17795 1.81252 1.81252 2.27779
|
||||||
|
1 1 Be 1S 0.05283 0.00000 0.00000 -0.05978
|
||||||
|
2 2S -0.32692 0.00000 0.00000 -1.11976
|
||||||
|
3 3S 0.22966 0.00000 0.00000 -0.48287
|
||||||
|
4 4PX 0.00000 -0.23622 0.00000 0.00000
|
||||||
|
5 4PY 0.00000 0.00000 -0.23622 0.00000
|
||||||
|
6 4PZ 0.64541 0.00000 0.00000 1.27279
|
||||||
|
7 5PX 0.00000 -0.02665 0.00000 0.00000
|
||||||
|
8 5PY 0.00000 0.00000 -0.02665 0.00000
|
||||||
|
9 5PZ -0.17474 0.00000 0.00000 0.33342
|
||||||
|
10 6D 0 -0.92689 0.00000 0.00000 -0.80553
|
||||||
|
11 6D+1 0.00000 0.48451 0.00000 0.00000
|
||||||
|
12 6D-1 0.00000 0.00000 0.48451 0.00000
|
||||||
|
13 6D+2 0.00000 0.00000 0.00000 0.00000
|
||||||
|
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
||||||
|
15 2 H 1S 1.57044 0.00000 0.00000 0.76036
|
||||||
|
16 2S -0.75707 0.00000 0.00000 1.45066
|
||||||
|
17 3PX 0.00000 1.12259 0.00000 0.00000
|
||||||
|
18 3PY 0.00000 0.00000 1.12259 0.00000
|
||||||
|
19 3PZ -0.14315 0.00000 0.00000 1.38554
|
||||||
|
Alpha Density Matrix:
|
||||||
|
1 2 3 4 5
|
||||||
|
1 1 Be 1S 1.02899
|
||||||
|
2 2S -0.06971 0.21539
|
||||||
|
3 3S -0.08046 0.20902 0.22559
|
||||||
|
4 4PX 0.00000 0.00000 0.00000 0.00000
|
||||||
|
5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
6 4PZ -0.02271 0.09486 0.16017 0.00000 0.00000
|
||||||
|
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
9 5PZ -0.02767 0.08411 0.11012 0.00000 0.00000
|
||||||
|
10 6D 0 -0.00706 0.01741 0.01420 0.00000 0.00000
|
||||||
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
15 2 H 1S -0.03351 0.06425 0.00325 0.00000 0.00000
|
||||||
|
16 2S -0.01908 0.03467 -0.00020 0.00000 0.00000
|
||||||
|
17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
19 3PZ -0.00105 0.00470 0.00146 0.00000 0.00000
|
||||||
|
6 7 8 9 10
|
||||||
|
6 4PZ 0.24782
|
||||||
|
7 5PX 0.00000 0.00000
|
||||||
|
8 5PY 0.00000 0.00000 0.00000
|
||||||
|
9 5PZ 0.12308 0.00000 0.00000 0.06879
|
||||||
|
10 6D 0 -0.00052 0.00000 0.00000 0.00338 0.00173
|
||||||
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
15 2 H 1S -0.15078 0.00000 0.00000 -0.04967 0.01232
|
||||||
|
16 2S -0.08730 0.00000 0.00000 -0.02928 0.00688
|
||||||
|
17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
19 3PZ -0.00729 0.00000 0.00000 -0.00207 0.00075
|
||||||
|
11 12 13 14 15
|
||||||
|
11 6D+1 0.00000
|
||||||
|
12 6D-1 0.00000 0.00000
|
||||||
|
13 6D+2 0.00000 0.00000 0.00000
|
||||||
|
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
||||||
|
15 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.17484
|
||||||
|
16 2S 0.00000 0.00000 0.00000 0.00000 0.09951
|
||||||
|
17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
19 3PZ 0.00000 0.00000 0.00000 0.00000 0.00953
|
||||||
|
16 17 18 19
|
||||||
|
16 2S 0.05665
|
||||||
|
17 3PX 0.00000 0.00000
|
||||||
|
18 3PY 0.00000 0.00000 0.00000
|
||||||
|
19 3PZ 0.00541 0.00000 0.00000 0.00053
|
||||||
|
Beta Density Matrix:
|
||||||
|
1 2 3 4 5
|
||||||
|
1 1 Be 1S 1.01294
|
||||||
|
2 2S -0.02245 0.07622
|
||||||
|
3 3S -0.02326 0.04059 0.02174
|
||||||
|
4 4PX 0.00000 0.00000 0.00000 0.00000
|
||||||
|
5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
6 4PZ 0.03230 -0.06712 -0.03588 0.00000 0.00000
|
||||||
|
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
9 5PZ 0.00507 -0.01231 -0.00657 0.00000 0.00000
|
||||||
|
10 6D 0 -0.00460 0.01016 0.00543 0.00000 0.00000
|
||||||
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
15 2 H 1S -0.04913 0.11022 0.05888 0.00000 0.00000
|
||||||
|
16 2S -0.02849 0.06237 0.03333 0.00000 0.00000
|
||||||
|
17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
19 3PZ -0.00158 0.00624 0.00332 0.00000 0.00000
|
||||||
|
6 7 8 9 10
|
||||||
|
6 4PZ 0.05927
|
||||||
|
7 5PX 0.00000 0.00000
|
||||||
|
8 5PY 0.00000 0.00000 0.00000
|
||||||
|
9 5PZ 0.01086 0.00000 0.00000 0.00199
|
||||||
|
10 6D 0 -0.00896 0.00000 0.00000 -0.00164 0.00136
|
||||||
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
15 2 H 1S -0.09727 0.00000 0.00000 -0.01782 0.01471
|
||||||
|
16 2S -0.05505 0.00000 0.00000 -0.01009 0.00833
|
||||||
|
17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
19 3PZ -0.00549 0.00000 0.00000 -0.00101 0.00083
|
||||||
|
11 12 13 14 15
|
||||||
|
11 6D+1 0.00000
|
||||||
|
12 6D-1 0.00000 0.00000
|
||||||
|
13 6D+2 0.00000 0.00000 0.00000
|
||||||
|
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
||||||
|
15 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.15966
|
||||||
|
16 2S 0.00000 0.00000 0.00000 0.00000 0.09036
|
||||||
|
17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
19 3PZ 0.00000 0.00000 0.00000 0.00000 0.00902
|
||||||
|
16 17 18 19
|
||||||
|
16 2S 0.05114
|
||||||
|
17 3PX 0.00000 0.00000
|
||||||
|
18 3PY 0.00000 0.00000 0.00000
|
||||||
|
19 3PZ 0.00511 0.00000 0.00000 0.00051
|
||||||
|
Full Mulliken population analysis:
|
||||||
|
1 2 3 4 5
|
||||||
|
1 1 Be 1S 2.04193
|
||||||
|
2 2S -0.01535 0.29161
|
||||||
|
3 3S -0.01723 0.20408 0.24733
|
||||||
|
4 4PX 0.00000 0.00000 0.00000 0.00000
|
||||||
|
5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
15 2 H 1S -0.00386 0.06218 0.02067 0.00000 0.00000
|
||||||
|
16 2S -0.00621 0.06019 0.02327 0.00000 0.00000
|
||||||
|
17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
19 3PZ -0.00019 0.00260 0.00042 0.00000 0.00000
|
||||||
|
6 7 8 9 10
|
||||||
|
6 4PZ 0.30708
|
||||||
|
7 5PX 0.00000 0.00000
|
||||||
|
8 5PY 0.00000 0.00000 0.00000
|
||||||
|
9 5PZ 0.07915 0.00000 0.00000 0.07078
|
||||||
|
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00309
|
||||||
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
15 2 H 1S 0.12322 0.00000 0.00000 0.02504 0.01365
|
||||||
|
16 2S 0.06580 0.00000 0.00000 0.02310 0.00339
|
||||||
|
17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
19 3PZ 0.00351 0.00000 0.00000 -0.00013 0.00012
|
||||||
|
11 12 13 14 15
|
||||||
|
11 6D+1 0.00000
|
||||||
|
12 6D-1 0.00000 0.00000
|
||||||
|
13 6D+2 0.00000 0.00000 0.00000
|
||||||
|
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
||||||
|
15 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.33450
|
||||||
|
16 2S 0.00000 0.00000 0.00000 0.00000 0.13004
|
||||||
|
17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
19 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
16 17 18 19
|
||||||
|
16 2S 0.10780
|
||||||
|
17 3PX 0.00000 0.00000
|
||||||
|
18 3PY 0.00000 0.00000 0.00000
|
||||||
|
19 3PZ 0.00000 0.00000 0.00000 0.00104
|
||||||
|
Gross orbital populations:
|
||||||
|
Total Alpha Beta Spin
|
||||||
|
1 1 Be 1S 1.99908 0.99988 0.99921 0.00067
|
||||||
|
2 2S 0.60530 0.42019 0.18511 0.23507
|
||||||
|
3 3S 0.47853 0.38418 0.09434 0.28984
|
||||||
|
4 4PX 0.00000 0.00000 0.00000 0.00000
|
||||||
|
5 4PY 0.00000 0.00000 0.00000 0.00000
|
||||||
|
6 4PZ 0.57875 0.43780 0.14096 0.29684
|
||||||
|
7 5PX 0.00000 0.00000 0.00000 0.00000
|
||||||
|
8 5PY 0.00000 0.00000 0.00000 0.00000
|
||||||
|
9 5PZ 0.19794 0.17705 0.02089 0.15615
|
||||||
|
10 6D 0 0.02024 0.00954 0.01070 -0.00116
|
||||||
|
11 6D+1 0.00000 0.00000 0.00000 0.00000
|
||||||
|
12 6D-1 0.00000 0.00000 0.00000 0.00000
|
||||||
|
13 6D+2 0.00000 0.00000 0.00000 0.00000
|
||||||
|
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
||||||
|
15 2 H 1S 0.70542 0.36495 0.34047 0.02448
|
||||||
|
16 2S 0.40736 0.20275 0.20462 -0.00187
|
||||||
|
17 3PX 0.00000 0.00000 0.00000 0.00000
|
||||||
|
18 3PY 0.00000 0.00000 0.00000 0.00000
|
||||||
|
19 3PZ 0.00737 0.00367 0.00370 -0.00003
|
||||||
|
Condensed to atoms (all electrons):
|
||||||
|
1 2
|
||||||
|
1 Be 3.463109 0.416740
|
||||||
|
2 H 0.416740 0.703411
|
||||||
|
Atomic-Atomic Spin Densities.
|
||||||
|
1 2
|
||||||
|
1 Be 0.988089 -0.010668
|
||||||
|
2 H -0.010668 0.033246
|
||||||
|
Mulliken charges and spin densities:
|
||||||
|
1 2
|
||||||
|
1 Be 0.120151 0.977421
|
||||||
|
2 H -0.120151 0.022579
|
||||||
|
Sum of Mulliken charges = 0.00000 1.00000
|
||||||
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
||||||
|
1 2
|
||||||
|
1 Be 0.000000 1.000000
|
||||||
|
Electronic spatial extent (au): <R**2>= 23.3234
|
||||||
|
Charge= 0.0000 electrons
|
||||||
|
Dipole moment (field-independent basis, Debye):
|
||||||
|
X= 0.0000 Y= 0.0000 Z= 0.2347 Tot= 0.2347
|
||||||
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
||||||
|
XX= -6.6385 YY= -6.6385 ZZ= -11.1548
|
||||||
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||||||
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
||||||
|
XX= 1.5054 YY= 1.5054 ZZ= -3.0109
|
||||||
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||||||
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
||||||
|
XXX= 0.0000 YYY= 0.0000 ZZZ= -6.1390 XYY= 0.0000
|
||||||
|
XXY= 0.0000 XXZ= -1.1296 XZZ= 0.0000 YZZ= 0.0000
|
||||||
|
YYZ= -1.1296 XYZ= 0.0000
|
||||||
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
||||||
|
XXXX= -12.6579 YYYY= -12.6579 ZZZZ= -42.1336 XXXY= 0.0000
|
||||||
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
||||||
|
ZZZY= 0.0000 XXYY= -4.2193 XXZZ= -9.0457 YYZZ= -9.0457
|
||||||
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
||||||
|
N-N= 1.575157976226D+00 E-N=-3.791940321685D+01 KE= 1.514339738119D+01
|
||||||
|
Symmetry A1 KE= 1.514339738119D+01
|
||||||
|
Symmetry A2 KE=-4.093125882290D-52
|
||||||
|
Symmetry B1 KE= 0.000000000000D+00
|
||||||
|
Symmetry B2 KE= 0.000000000000D+00
|
||||||
|
Orbital energies and kinetic energies (alpha):
|
||||||
|
1 2
|
||||||
|
1 O -4.718115 6.779389
|
||||||
|
2 O -0.482347 0.554985
|
||||||
|
3 O -0.309713 0.474650
|
||||||
|
4 V 0.049696 0.216941
|
||||||
|
5 V 0.049696 0.216941
|
||||||
|
6 V 0.171665 0.253510
|
||||||
|
7 V 0.280290 0.625791
|
||||||
|
8 V 0.344081 0.837297
|
||||||
|
9 V 0.344081 0.837297
|
||||||
|
10 V 0.372100 0.781803
|
||||||
|
11 V 0.611028 0.834307
|
||||||
|
12 V 0.611028 0.834307
|
||||||
|
13 V 0.637419 0.833000
|
||||||
|
14 V 0.637419 0.833000
|
||||||
|
15 V 0.678798 0.986140
|
||||||
|
16 V 1.177950 1.915966
|
||||||
|
17 V 1.812520 2.108707
|
||||||
|
18 V 1.812520 2.108707
|
||||||
|
19 V 2.277787 2.794780
|
||||||
|
Total kinetic energy from orbitals= 1.561804699664D+01
|
||||||
|
Isotropic Fermi Contact Couplings
|
||||||
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
||||||
|
1 Be(9) 0.26338 -165.50896 -59.05771 -55.20785
|
||||||
|
2 H(1) 0.01378 61.59549 21.97880 20.54604
|
||||||
|
--------------------------------------------------------
|
||||||
|
Center ---- Spin Dipole Couplings ----
|
||||||
|
3XX-RR 3YY-RR 3ZZ-RR
|
||||||
|
--------------------------------------------------------
|
||||||
|
1 Atom -0.056993 -0.056993 0.113986
|
||||||
|
2 Atom -0.011221 -0.011221 0.022443
|
||||||
|
--------------------------------------------------------
|
||||||
|
XY XZ YZ
|
||||||
|
--------------------------------------------------------
|
||||||
|
1 Atom 0.000000 0.000000 0.000000
|
||||||
|
2 Atom 0.000000 0.000000 0.000000
|
||||||
|
--------------------------------------------------------
|
||||||
|
|
||||||
|
|
||||||
|
---------------------------------------------------------------------------------
|
||||||
|
Anisotropic Spin Dipole Couplings in Principal Axis System
|
||||||
|
---------------------------------------------------------------------------------
|
||||||
|
|
||||||
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
||||||
|
|
||||||
|
Baa -0.0570 4.275 1.525 1.426 1.0000 0.0000 0.0000
|
||||||
|
1 Be(9) Bbb -0.0570 4.275 1.525 1.426 0.0000 1.0000 0.0000
|
||||||
|
Bcc 0.1140 -8.550 -3.051 -2.852 0.0000 0.0000 1.0000
|
||||||
|
|
||||||
|
Baa -0.0112 -5.987 -2.136 -1.997 1.0000 0.0000 0.0000
|
||||||
|
2 H(1) Bbb -0.0112 -5.987 -2.136 -1.997 0.0000 1.0000 0.0000
|
||||||
|
Bcc 0.0224 11.974 4.273 3.994 0.0000 0.0000 1.0000
|
||||||
|
|
||||||
|
|
||||||
|
---------------------------------------------------------------------------------
|
||||||
|
|
||||||
|
No NMR shielding tensors so no spin-rotation constants.
|
||||||
|
Leave Link 601 at Mon Mar 25 23:38:02 2019, MaxMem= 33554432 cpu: 0.2
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
||||||
|
1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\Be1H1(2)\LOOS\25-Mar-201
|
||||||
|
9\0\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,2\Be\H,1,1.34380733\
|
||||||
|
\Version=ES64L-G09RevD.01\State=2-SG\HF=-15.1494411\MP2=-15.1771136\MP
|
||||||
|
3=-15.1845237\PUHF=-15.1494411\PMP2-0=-15.1771136\MP4SDQ=-15.1866015\C
|
||||||
|
CSD=-15.1878295\CCSD(T)=-15.1882378\RMSD=1.266e-10\PG=C*V [C*(H1Be1)]\
|
||||||
|
\@
|
||||||
|
|
||||||
|
|
||||||
|
IT IS THE GODS' CUSTOM TO BRING LOW ALL THINGS OF SURPASSING GREATNESS.
|
||||||
|
-- HERODOTUS
|
||||||
|
IT IS THE LOFTY PINE THAT BY THE STORM IS OFTENER TOSSED;
|
||||||
|
TOWERS FALL WITH HEAVIER CRASH WHICH HIGHER SOAR.
|
||||||
|
-- HORACE
|
||||||
|
THE BIGGER THEY COME, THE HARDER THEY FALL.
|
||||||
|
-- BOB FITZSIMONS HEAVYWEIGHT CHAMPION, 1897-1899
|
||||||
|
Job cpu time: 0 days 0 hours 0 minutes 3.6 seconds.
|
||||||
|
File lengths (MBytes): RWF= 49 Int= 0 D2E= 0 Chk= 1 Scr= 1
|
||||||
|
Normal termination of Gaussian 09 at Mon Mar 25 23:38:03 2019.
|
5
G09/Large_core/Molecules/vdz/BeH.xyz
Normal file
5
G09/Large_core/Molecules/vdz/BeH.xyz
Normal file
@ -0,0 +1,5 @@
|
|||||||
|
0,2
|
||||||
|
Be
|
||||||
|
H,1,RBEH
|
||||||
|
|
||||||
|
RBEH=1.34380733
|
14
G09/Large_core/Molecules/vdz/C2H2.inp
Normal file
14
G09/Large_core/Molecules/vdz/C2H2.inp
Normal file
@ -0,0 +1,14 @@
|
|||||||
|
#p ROCCSD(T) cc-pVDZ pop=full gfprint
|
||||||
|
|
||||||
|
G2
|
||||||
|
|
||||||
|
0,1
|
||||||
|
C
|
||||||
|
C,1,CC
|
||||||
|
X,2,1.,1,90.
|
||||||
|
H,2,CH,3,90.,1,180.,0
|
||||||
|
X,1,1.,2,90.,3,180.,0
|
||||||
|
H,1,CH,5,90.,2,180.,0
|
||||||
|
|
||||||
|
CC=1.1989086
|
||||||
|
CH=1.06216907
|
1669
G09/Large_core/Molecules/vdz/C2H2.out
Normal file
1669
G09/Large_core/Molecules/vdz/C2H2.out
Normal file
File diff suppressed because it is too large
Load Diff
10
G09/Large_core/Molecules/vdz/C2H2.xyz
Normal file
10
G09/Large_core/Molecules/vdz/C2H2.xyz
Normal file
@ -0,0 +1,10 @@
|
|||||||
|
0,1
|
||||||
|
C
|
||||||
|
C,1,CC
|
||||||
|
X,2,1.,1,90.
|
||||||
|
H,2,CH,3,90.,1,180.,0
|
||||||
|
X,1,1.,2,90.,3,180.,0
|
||||||
|
H,1,CH,5,90.,2,180.,0
|
||||||
|
|
||||||
|
CC=1.1989086
|
||||||
|
CH=1.06216907
|
15
G09/Large_core/Molecules/vdz/C2H4.inp
Normal file
15
G09/Large_core/Molecules/vdz/C2H4.inp
Normal file
@ -0,0 +1,15 @@
|
|||||||
|
#p ROCCSD(T) cc-pVDZ pop=full gfprint
|
||||||
|
|
||||||
|
G2
|
||||||
|
|
||||||
|
0,1
|
||||||
|
C
|
||||||
|
C,1,RCC
|
||||||
|
H,1,RCH,2,HCC
|
||||||
|
H,1,RCH,2,HCC,3,180.,0
|
||||||
|
H,2,RCH,1,HCC,3,0.,0
|
||||||
|
H,2,RCH,1,HCC,3,180.,0
|
||||||
|
|
||||||
|
RCC=1.32718886
|
||||||
|
RCH=1.08577456
|
||||||
|
HCC=121.95017938
|
2209
G09/Large_core/Molecules/vdz/C2H4.out
Normal file
2209
G09/Large_core/Molecules/vdz/C2H4.out
Normal file
File diff suppressed because it is too large
Load Diff
11
G09/Large_core/Molecules/vdz/C2H4.xyz
Normal file
11
G09/Large_core/Molecules/vdz/C2H4.xyz
Normal file
@ -0,0 +1,11 @@
|
|||||||
|
0,1
|
||||||
|
C
|
||||||
|
C,1,RCC
|
||||||
|
H,1,RCH,2,HCC
|
||||||
|
H,1,RCH,2,HCC,3,180.,0
|
||||||
|
H,2,RCH,1,HCC,3,0.,0
|
||||||
|
H,2,RCH,1,HCC,3,180.,0
|
||||||
|
|
||||||
|
RCC=1.32718886
|
||||||
|
RCH=1.08577456
|
||||||
|
HCC=121.95017938
|
Some files were not shown because too many files have changed in this diff Show More
Loading…
Reference in New Issue
Block a user