791 lines
41 KiB
Plaintext
791 lines
41 KiB
Plaintext
Entering Gaussian System, Link 0=g09
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Input=O.inp
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Output=O.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41745/Gau-2310.inp" -scrdir="/mnt/beegfs/tmpdir/41745/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 2311.
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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,FreezeInnerNobleGasCore) 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=3/1,4;
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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 12:44:35 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 = 3
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O
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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= 16
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AtmWgt= 15.9949146
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NucSpn= 0
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AtZEff= 0.0000000
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NQMom= 0.0000000
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NMagM= 0.0000000
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AtZNuc= 8.0000000
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Leave Link 101 at Wed Mar 27 12:44:35 2019, MaxMem= 33554432 cpu: 0.3
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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 8 0 0.000000 0.000000 0.000000
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---------------------------------------------------------------------
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Stoichiometry O(3)
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Framework group OH[O(O)]
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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 8 0 0.000000 0.000000 0.000000
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---------------------------------------------------------------------
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Leave Link 202 at Wed Mar 27 12:44:35 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 O1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
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0.1172000000D+05 0.7118644339D-03
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0.1759000000D+04 0.5485201992D-02
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0.4008000000D+03 0.2790992963D-01
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0.1137000000D+03 0.1051332075D+00
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0.3703000000D+02 0.2840024898D+00
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0.1327000000D+02 0.4516739459D+00
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0.5025000000D+01 0.2732081255D+00
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Atom O1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
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0.1172000000D+05 0.7690300460D-05
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0.4008000000D+03 0.3134845790D-03
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0.1137000000D+03 -0.2966148530D-02
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0.3703000000D+02 -0.1087535430D-01
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0.1327000000D+02 -0.1207538168D+00
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0.5025000000D+01 -0.1062752639D+00
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0.1013000000D+01 0.1095975478D+01
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Atom O1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
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0.3023000000D+00 0.1000000000D+01
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Atom O1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 0.000000000000
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0.1770000000D+02 0.6267916628D-01
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0.3854000000D+01 0.3335365659D+00
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0.1046000000D+01 0.7412396416D+00
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Atom O1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 0.000000000000
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0.2753000000D+00 0.1000000000D+01
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Atom O1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 0.000000000000
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0.1185000000D+01 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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5 alpha electrons 3 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 12:44:36 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= 5.84D-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 12:44:36 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 12:44:36 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 2.75D-01 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
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Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess.
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HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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= -74.5907787606431
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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) (T1U) (T1U) (T1U)
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Virtual (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T2G) (T2G)
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(T2G)
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Leave Link 401 at Wed Mar 27 12:44:37 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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Density matrix breaks symmetry, PCut= 1.00D-04
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Density has only Abelian symmetry.
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E= -74.7829191244388
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DIIS: error= 6.44D-02 at cycle 1 NSaved= 1.
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NSaved= 1 IEnMin= 1 EnMin= -74.7829191244388 IErMin= 1 ErrMin= 6.44D-02
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ErrMax= 6.44D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-02 BMatP= 2.12D-02
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IDIUse=3 WtCom= 3.56D-01 WtEn= 6.44D-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= 1.302 Goal= None Shift= 0.000
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GapD= 1.302 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
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RMSDP=4.89D-03 MaxDP=4.22D-02 OVMax= 1.26D-02
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Cycle 2 Pass 1 IDiag 1:
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Density matrix breaks symmetry, PCut= 1.00D-07
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Density has only Abelian symmetry.
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E= -74.7869932800204 Delta-E= -0.004074155582 Rises=F Damp=F
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DIIS: error= 9.24D-03 at cycle 2 NSaved= 2.
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NSaved= 2 IEnMin= 2 EnMin= -74.7869932800204 IErMin= 2 ErrMin= 9.24D-03
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ErrMax= 9.24D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.78D-04 BMatP= 2.12D-02
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IDIUse=3 WtCom= 9.08D-01 WtEn= 9.24D-02
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Coeff-Com: 0.831D-01 0.917D+00
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Coeff-En: 0.000D+00 0.100D+01
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Coeff: 0.755D-01 0.925D+00
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Gap= 1.294 Goal= None Shift= 0.000
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RMSDP=1.64D-03 MaxDP=1.29D-02 DE=-4.07D-03 OVMax= 3.14D-03
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Cycle 3 Pass 1 IDiag 1:
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Density matrix breaks symmetry, PCut= 1.00D-07
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Density has only Abelian symmetry.
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E= -74.7874562606370 Delta-E= -0.000462980617 Rises=F Damp=F
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DIIS: error= 2.94D-03 at cycle 3 NSaved= 3.
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NSaved= 3 IEnMin= 3 EnMin= -74.7874562606370 IErMin= 3 ErrMin= 2.94D-03
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ErrMax= 2.94D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.40D-05 BMatP= 6.78D-04
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IDIUse=3 WtCom= 9.71D-01 WtEn= 2.94D-02
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Coeff-Com: -0.191D-01 0.219D+00 0.801D+00
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Coeff-En: 0.000D+00 0.000D+00 0.100D+01
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Coeff: -0.186D-01 0.212D+00 0.806D+00
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Gap= 1.296 Goal= None Shift= 0.000
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RMSDP=4.65D-04 MaxDP=4.33D-03 DE=-4.63D-04 OVMax= 1.27D-03
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Cycle 4 Pass 1 IDiag 1:
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Density matrix breaks symmetry, PCut= 1.00D-07
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Density has only Abelian symmetry.
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E= -74.7875110986707 Delta-E= -0.000054838034 Rises=F Damp=F
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DIIS: error= 4.66D-04 at cycle 4 NSaved= 4.
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NSaved= 4 IEnMin= 4 EnMin= -74.7875110986707 IErMin= 4 ErrMin= 4.66D-04
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ErrMax= 4.66D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-06 BMatP= 9.40D-05
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IDIUse=3 WtCom= 9.95D-01 WtEn= 4.66D-03
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Coeff-Com: 0.463D-02-0.948D-01-0.317D+00 0.141D+01
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Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
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Coeff: 0.461D-02-0.943D-01-0.315D+00 0.141D+01
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Gap= 1.295 Goal= None Shift= 0.000
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RMSDP=1.14D-04 MaxDP=9.96D-04 DE=-5.48D-05 OVMax= 1.68D-04
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Cycle 5 Pass 1 IDiag 1:
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Density matrix breaks symmetry, PCut= 1.00D-07
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Density has only Abelian symmetry.
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E= -74.7875130745805 Delta-E= -0.000001975910 Rises=F Damp=F
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DIIS: error= 2.57D-06 at cycle 5 NSaved= 5.
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NSaved= 5 IEnMin= 5 EnMin= -74.7875130745805 IErMin= 5 ErrMin= 2.57D-06
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ErrMax= 2.57D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.32D-11 BMatP= 1.30D-06
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IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
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Coeff-Com: -0.713D-03 0.149D-01 0.493D-01-0.222D+00 0.116D+01
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Coeff: -0.713D-03 0.149D-01 0.493D-01-0.222D+00 0.116D+01
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Gap= 1.295 Goal= None Shift= 0.000
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RMSDP=5.15D-07 MaxDP=4.29D-06 DE=-1.98D-06 OVMax= 1.33D-06
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Cycle 6 Pass 1 IDiag 1:
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Density matrix breaks symmetry, PCut= 1.00D-07
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Density has only Abelian symmetry.
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E= -74.7875130746427 Delta-E= -0.000000000062 Rises=F Damp=F
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DIIS: error= 1.85D-07 at cycle 6 NSaved= 6.
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NSaved= 6 IEnMin= 6 EnMin= -74.7875130746427 IErMin= 6 ErrMin= 1.85D-07
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ErrMax= 1.85D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-13 BMatP= 8.32D-11
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IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
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Coeff-Com: 0.118D-03-0.248D-02-0.818D-02 0.370D-01-0.192D+00 0.117D+01
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Coeff: 0.118D-03-0.248D-02-0.818D-02 0.370D-01-0.192D+00 0.117D+01
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Gap= 1.295 Goal= None Shift= 0.000
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RMSDP=3.12D-08 MaxDP=3.01D-07 DE=-6.22D-11 OVMax= 1.71D-07
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Cycle 7 Pass 1 IDiag 1:
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Density matrix breaks symmetry, PCut= 1.00D-07
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Density has only Abelian symmetry.
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E= -74.7875130746428 Delta-E= 0.000000000000 Rises=F Damp=F
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DIIS: error= 1.39D-08 at cycle 7 NSaved= 7.
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NSaved= 7 IEnMin= 7 EnMin= -74.7875130746428 IErMin= 7 ErrMin= 1.39D-08
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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 12:44:37 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
|
|
Range of M.O.s used for correlation: 1 14
|
|
NBasis= 14 NAE= 5 NBE= 3 NFC= 0 NFV= 0
|
|
NROrb= 14 NOA= 5 NOB= 3 NVA= 9 NVB= 11
|
|
Singles contribution to E2= -0.3409036764D-02
|
|
Leave Link 801 at Wed Mar 27 12:44:37 2019, MaxMem= 33554432 cpu: 0.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
|
Semi-Direct transformation.
|
|
ModeAB= 2 MOrb= 5 LenV= 33387429
|
|
LASXX= 610 LTotXX= 610 LenRXX= 610
|
|
LTotAB= 951 MaxLAS= 8400 LenRXY= 8400
|
|
NonZer= 9870 LenScr= 720896 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 729906
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=1 Pass 1: I= 1 to 5.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
ModeAB= 2 MOrb= 3 LenV= 33387429
|
|
LASXX= 430 LTotXX= 430 LenRXX= 5040
|
|
LTotAB= 270 MaxLAS= 5040 LenRXY= 270
|
|
NonZer= 5922 LenScr= 720896 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 726206
|
|
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 = 0.4949764321D-02 E2= -0.2336228707D-01
|
|
alpha-beta T2 = 0.1658592743D-01 E2= -0.7825719286D-01
|
|
beta-beta T2 = 0.7155770713D-03 E2= -0.3394311923D-02
|
|
ANorm= 0.1011561590D+01
|
|
E2 = -0.1084228286D+00 EUMP2 = -0.74895935903251D+02
|
|
(S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01
|
|
E(PUHF)= -0.74787513075D+02 E(PMP2)= -0.74895935903D+02
|
|
Leave Link 804 at Wed Mar 27 12:44:38 2019, MaxMem= 33554432 cpu: 0.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
|
CIDS: MDV= 33554432.
|
|
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
|
Using original routines for 1st iteration, S=T.
|
|
Using DD4UQ or CC4UQ for 2nd and later iterations.
|
|
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=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= 44
|
|
NAB= 15 NAA= 10 NBB= 3.
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 15 NAA= 10 NBB= 3.
|
|
MP4(R+Q)= 0.14335389D-01
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 5.7936553D-03 conv= 1.00D-05.
|
|
RLE energy= -0.1073849361
|
|
E3= -0.13274162D-01 EROMP3= -0.74909210065D+02
|
|
E4(SDQ)= -0.13325705D-02 ROMP4(SDQ)= -0.74910542636D+02
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.10737398 E(Corr)= -74.894887057
|
|
NORM(A)= 0.10113195D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 15 NAA= 10 NBB= 3.
|
|
Norm of the A-vectors is 7.5831594D-02 conv= 1.00D-05.
|
|
RLE energy= -0.1082699319
|
|
DE(Corr)= -0.12048603 E(CORR)= -74.907999109 Delta=-1.31D-02
|
|
NORM(A)= 0.10115134D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 15 NAA= 10 NBB= 3.
|
|
Norm of the A-vectors is 7.1824022D-02 conv= 1.00D-05.
|
|
RLE energy= -0.1185442132
|
|
DE(Corr)= -0.12062600 E(CORR)= -74.908139071 Delta=-1.40D-04
|
|
NORM(A)= 0.10140349D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 15 NAA= 10 NBB= 3.
|
|
Norm of the A-vectors is 2.3298241D-02 conv= 1.00D-05.
|
|
RLE energy= -0.1220561322
|
|
DE(Corr)= -0.12240145 E(CORR)= -74.909914521 Delta=-1.78D-03
|
|
NORM(A)= 0.10150289D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 15 NAA= 10 NBB= 3.
|
|
Norm of the A-vectors is 6.0219316D-03 conv= 1.00D-05.
|
|
RLE energy= -0.1235870833
|
|
DE(Corr)= -0.12303321 E(CORR)= -74.910546289 Delta=-6.32D-04
|
|
NORM(A)= 0.10154794D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 15 NAA= 10 NBB= 3.
|
|
Norm of the A-vectors is 1.6263586D-03 conv= 1.00D-05.
|
|
RLE energy= -0.1232411139
|
|
DE(Corr)= -0.12330201 E(CORR)= -74.910815087 Delta=-2.69D-04
|
|
NORM(A)= 0.10153784D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 15 NAA= 10 NBB= 3.
|
|
Norm of the A-vectors is 2.9954870D-05 conv= 1.00D-05.
|
|
RLE energy= -0.1232433227
|
|
DE(Corr)= -0.12324261 E(CORR)= -74.910755683 Delta= 5.94D-05
|
|
NORM(A)= 0.10153790D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 15 NAA= 10 NBB= 3.
|
|
Norm of the A-vectors is 5.9226942D-06 conv= 1.00D-05.
|
|
RLE energy= -0.1232430110
|
|
DE(Corr)= -0.12324305 E(CORR)= -74.910756125 Delta=-4.41D-07
|
|
NORM(A)= 0.10153788D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 15 NAA= 10 NBB= 3.
|
|
Norm of the A-vectors is 1.1077840D-06 conv= 1.00D-05.
|
|
RLE energy= -0.1232429975
|
|
DE(Corr)= -0.12324300 E(CORR)= -74.910756075 Delta= 4.95D-08
|
|
NORM(A)= 0.10153788D+01
|
|
CI/CC converged in 9 iterations to DelEn= 4.95D-08 Conv= 1.00D-07 ErrA1= 1.11D-06 Conv= 1.00D-05
|
|
Largest amplitude= 5.43D-02
|
|
Time for triples= 3.83 seconds.
|
|
T4(CCSD)= -0.79802565D-03
|
|
T5(CCSD)= 0.90646213D-05
|
|
CCSD(T)= -0.74911545036D+02
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Wed Mar 27 12:44:53 2019, MaxMem= 33554432 cpu: 9.7
|
|
(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) (?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 12:44:53 2019, MaxMem= 33554432 cpu: 0.3
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
|
1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC1\CC-pVDZ\O1(3)\LOOS\27-Mar-2019\
|
|
0\\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint\\G2\\
|
|
0,3\O\\Version=ES64L-G09RevD.01\HF=-74.7875131\MP2=-74.8959359\MP3=-74
|
|
.9092101\PUHF=-74.7875131\PMP2-0=-74.8959359\MP4SDQ=-74.9105426\CCSD=-
|
|
74.9107561\CCSD(T)=-74.911545\RMSD=2.567e-09\PG=OH [O(O1)]\\@
|
|
|
|
|
|
POCKETA-POCKETA
|
|
BARON VON RICHTOFEN
|
|
SLAUGHTERED THE ALLIES WITH
|
|
HARDLY A CARE.
|
|
KILLED EIGHTY-ONE WITH HIS
|
|
BLOOD-COLORED TRIPLANE, THEN
|
|
UN-AEROBATICALLY
|
|
PLUNGED FROM THE AIR.
|
|
-- TONY HOFFMAN
|
|
Job cpu time: 0 days 0 hours 0 minutes 12.1 seconds.
|
|
File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1
|
|
Normal termination of Gaussian 09 at Wed Mar 27 12:44:53 2019.
|