1125 lines
61 KiB
Plaintext
1125 lines
61 KiB
Plaintext
Entering Gaussian System, Link 0=g09
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Input=C.inp
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Output=C.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42960/Gau-10106.inp" -scrdir="/mnt/beegfs/tmpdir/42960/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 10107.
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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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3-Apr-2019
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******************************************
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-----------------------------------------
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#p ROCCSD(T) aug-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=16,7=10,11=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 Apr 3 23:26:59 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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C
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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= 12
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AtmWgt= 12.0000000
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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= 6.0000000
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Leave Link 101 at Wed Apr 3 23:26:59 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 6 0 0.000000 0.000000 0.000000
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---------------------------------------------------------------------
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Stoichiometry C(3)
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Framework group OH[O(C)]
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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 6 0 0.000000 0.000000 0.000000
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---------------------------------------------------------------------
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Leave Link 202 at Wed Apr 3 23:26:59 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: Aug-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 25 were deleted.
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AO basis set (Overlap normalization):
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Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
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0.6665000000D+04 0.6935163173D-03
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0.1000000000D+04 0.5341502433D-02
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0.2280000000D+03 0.2713667141D-01
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0.6471000000D+02 0.1019923853D+00
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0.2106000000D+02 0.2755086365D+00
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0.7495000000D+01 0.4510864331D+00
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0.2797000000D+01 0.2875657448D+00
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Atom C1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
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0.6665000000D+04 0.7733547404D-05
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0.2280000000D+03 0.2780721367D-03
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0.6471000000D+02 -0.2578756542D-02
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0.2106000000D+02 -0.8950876838D-02
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0.7495000000D+01 -0.1060588547D+00
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0.2797000000D+01 -0.1315176856D+00
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0.5215000000D+00 0.1099486598D+01
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Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
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0.1596000000D+00 0.1000000000D+01
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Atom C1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000
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0.4690000000D-01 0.1000000000D+01
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Atom C1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 0.000000000000
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0.9439000000D+01 0.5697925159D-01
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0.2002000000D+01 0.3132072115D+00
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0.5456000000D+00 0.7603767417D+00
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Atom C1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 0.000000000000
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0.1517000000D+00 0.1000000000D+01
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Atom C1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.000000000000
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0.4041000000D-01 0.1000000000D+01
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Atom C1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.000000000000
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0.5500000000D+00 0.1000000000D+01
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Atom C1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 0.000000000000
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0.1510000000D+00 0.1000000000D+01
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There are 10 symmetry adapted cartesian basis functions of AG symmetry.
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There are 2 symmetry adapted cartesian basis functions of B1G symmetry.
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There are 2 symmetry adapted cartesian basis functions of B2G symmetry.
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There are 2 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 3 symmetry adapted cartesian basis functions of B1U symmetry.
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There are 3 symmetry adapted cartesian basis functions of B2U symmetry.
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There are 3 symmetry adapted cartesian basis functions of B3U symmetry.
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There are 8 symmetry adapted basis functions of AG symmetry.
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There are 2 symmetry adapted basis functions of B1G symmetry.
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There are 2 symmetry adapted basis functions of B2G symmetry.
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There are 2 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 3 symmetry adapted basis functions of B1U symmetry.
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There are 3 symmetry adapted basis functions of B2U symmetry.
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There are 3 symmetry adapted basis functions of B3U symmetry.
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23 basis functions, 43 primitive gaussians, 25 cartesian basis functions
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4 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 Apr 3 23:26:59 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= 23 RedAO= T EigKep= 2.35D-01 NBF= 8 2 2 2 0 3 3 3
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NBsUse= 23 1.00D-06 EigRej= -1.00D+00 NBFU= 8 2 2 2 0 3 3 3
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Leave Link 302 at Wed Apr 3 23:26:59 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 Apr 3 23:26:59 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 4.04D-02 ExpMax= 6.67D+03 ExpMxC= 2.28D+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= -37.5276799152319
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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)
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Virtual (T1U) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G)
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(EG) (EG) (T1U) (T1U) (T1U) (A1G) (T2G) (T2G)
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(T2G) (EG) (EG)
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Leave Link 401 at Wed Apr 3 23:27:00 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=891095.
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IVT= 21210 IEndB= 21210 NGot= 33554432 MDV= 33519322
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LenX= 33519322 LenY= 33518256
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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= 276 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= -37.6756470236699
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DIIS: error= 3.69D-02 at cycle 1 NSaved= 1.
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NSaved= 1 IEnMin= 1 EnMin= -37.6756470236699 IErMin= 1 ErrMin= 3.69D-02
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ErrMax= 3.69D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-02 BMatP= 1.36D-02
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IDIUse=3 WtCom= 6.31D-01 WtEn= 3.69D-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= 0.139 Goal= None Shift= 0.000
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GapD= 0.139 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=7.50D-03 MaxDP=8.35D-02 OVMax= 1.24D-01
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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= -37.6771738459629 Delta-E= -0.001526822293 Rises=F Damp=T
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DIIS: error= 1.79D-02 at cycle 2 NSaved= 2.
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NSaved= 2 IEnMin= 2 EnMin= -37.6771738459629 IErMin= 2 ErrMin= 1.79D-02
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ErrMax= 1.79D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.22D-03 BMatP= 1.36D-02
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IDIUse=3 WtCom= 8.21D-01 WtEn= 1.79D-01
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Coeff-Com: -0.164D+00 0.116D+01
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Coeff-En: 0.408D+00 0.592D+00
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Coeff: -0.620D-01 0.106D+01
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Gap= 0.107 Goal= None Shift= 0.000
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RMSDP=5.96D-03 MaxDP=7.15D-02 DE=-1.53D-03 OVMax= 1.51D-01
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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= -37.6755345383736 Delta-E= 0.001639307589 Rises=F Damp=F
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DIIS: error= 1.80D-02 at cycle 3 NSaved= 3.
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NSaved= 3 IEnMin= 2 EnMin= -37.6771738459629 IErMin= 2 ErrMin= 1.79D-02
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ErrMax= 1.80D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.13D-03 BMatP= 3.22D-03
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IDIUse=3 WtCom= 8.20D-01 WtEn= 1.80D-01
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Coeff-Com: -0.383D+00 0.755D+00 0.628D+00
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Coeff-En: 0.000D+00 0.565D+00 0.435D+00
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Coeff: -0.314D+00 0.721D+00 0.593D+00
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Gap= 0.112 Goal= None Shift= 0.000
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RMSDP=3.85D-03 MaxDP=4.58D-02 DE= 1.64D-03 OVMax= 6.12D-02
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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= -37.6820521968376 Delta-E= -0.006517658464 Rises=F Damp=F
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DIIS: error= 6.81D-03 at cycle 4 NSaved= 4.
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NSaved= 4 IEnMin= 4 EnMin= -37.6820521968376 IErMin= 4 ErrMin= 6.81D-03
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ErrMax= 6.81D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.11D-04 BMatP= 3.13D-03
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IDIUse=3 WtCom= 9.32D-01 WtEn= 6.81D-02
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Coeff-Com: -0.217D+00 0.440D+00 0.129D+00 0.648D+00
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Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
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Coeff: -0.202D+00 0.410D+00 0.120D+00 0.672D+00
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Gap= 0.111 Goal= None Shift= 0.000
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RMSDP=1.07D-03 MaxDP=1.28D-02 DE=-6.52D-03 OVMax= 1.71D-02
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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= -37.6828047595955 Delta-E= -0.000752562758 Rises=F Damp=F
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DIIS: error= 3.80D-03 at cycle 5 NSaved= 5.
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NSaved= 5 IEnMin= 5 EnMin= -37.6828047595955 IErMin= 5 ErrMin= 3.80D-03
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ErrMax= 3.80D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-04 BMatP= 4.11D-04
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IDIUse=3 WtCom= 9.62D-01 WtEn= 3.80D-02
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Coeff-Com: -0.892D-01 0.169D+00 0.253D+00-0.145D+01 0.212D+01
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Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
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Coeff: -0.859D-01 0.163D+00 0.243D+00-0.140D+01 0.208D+01
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Gap= 0.111 Goal= None Shift= 0.000
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RMSDP=6.95D-04 MaxDP=8.16D-03 DE=-7.53D-04 OVMax= 1.14D-02
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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= -37.6830668853796 Delta-E= -0.000262125784 Rises=F Damp=F
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DIIS: error= 1.62D-03 at cycle 6 NSaved= 6.
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NSaved= 6 IEnMin= 6 EnMin= -37.6830668853796 IErMin= 6 ErrMin= 1.62D-03
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ErrMax= 1.62D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-05 BMatP= 1.23D-04
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IDIUse=3 WtCom= 9.84D-01 WtEn= 1.62D-02
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Coeff-Com: -0.339D-01 0.655D-01 0.109D+00-0.828D+00 0.906D+00 0.781D+00
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Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.333D-01 0.644D-01 0.108D+00-0.815D+00 0.891D+00 0.785D+00
|
|
Gap= 0.111 Goal= None Shift= 0.000
|
|
RMSDP=3.39D-04 MaxDP=4.07D-03 DE=-2.62D-04 OVMax= 5.46D-03
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
E= -37.6831195883315 Delta-E= -0.000052702952 Rises=F Damp=F
|
|
DIIS: error= 6.48D-04 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -37.6831195883315 IErMin= 7 ErrMin= 6.48D-04
|
|
ErrMax= 6.48D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.73D-06 BMatP= 2.34D-05
|
|
IDIUse=3 WtCom= 9.94D-01 WtEn= 6.48D-03
|
|
Coeff-Com: -0.247D-02 0.468D-02-0.711D-02 0.791D-01-0.515D-01-0.796D+00
|
|
Coeff-Com: 0.177D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
|
|
Coeff-En: 0.100D+01
|
|
Coeff: -0.245D-02 0.465D-02-0.706D-02 0.786D-01-0.512D-01-0.790D+00
|
|
Coeff: 0.177D+01
|
|
Gap= 0.111 Goal= None Shift= 0.000
|
|
RMSDP=2.12D-04 MaxDP=2.56D-03 DE=-5.27D-05 OVMax= 3.41D-03
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
E= -37.6831294944740 Delta-E= -0.000009906143 Rises=F Damp=F
|
|
DIIS: error= 3.83D-05 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -37.6831294944740 IErMin= 8 ErrMin= 3.83D-05
|
|
ErrMax= 3.83D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-08 BMatP= 3.73D-06
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.307D-03-0.454D-03 0.836D-02-0.829D-01 0.474D-01 0.609D+00
|
|
Coeff-Com: -0.127D+01 0.169D+01
|
|
Coeff: 0.307D-03-0.454D-03 0.836D-02-0.829D-01 0.474D-01 0.609D+00
|
|
Coeff: -0.127D+01 0.169D+01
|
|
Gap= 0.111 Goal= None Shift= 0.000
|
|
RMSDP=1.28D-05 MaxDP=1.54D-04 DE=-9.91D-06 OVMax= 2.11D-04
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
E= -37.6831295269988 Delta-E= -0.000000032525 Rises=F Damp=F
|
|
DIIS: error= 1.55D-06 at cycle 9 NSaved= 9.
|
|
NSaved= 9 IEnMin= 9 EnMin= -37.6831295269988 IErMin= 9 ErrMin= 1.55D-06
|
|
ErrMax= 1.55D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.19D-11 BMatP= 1.24D-08
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.333D-04-0.796D-04-0.154D-03 0.252D-02 0.107D-02-0.231D-01
|
|
Coeff-Com: 0.213D-01 0.140D+00 0.858D+00
|
|
Coeff: 0.333D-04-0.796D-04-0.154D-03 0.252D-02 0.107D-02-0.231D-01
|
|
Coeff: 0.213D-01 0.140D+00 0.858D+00
|
|
Gap= 0.111 Goal= None Shift= 0.000
|
|
RMSDP=2.90D-07 MaxDP=4.43D-06 DE=-3.25D-08 OVMax= 1.54D-06
|
|
|
|
Cycle 10 Pass 1 IDiag 1:
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
E= -37.6831295270335 Delta-E= -0.000000000035 Rises=F Damp=F
|
|
DIIS: error= 6.66D-07 at cycle 10 NSaved= 10.
|
|
NSaved=10 IEnMin=10 EnMin= -37.6831295270335 IErMin=10 ErrMin= 6.66D-07
|
|
ErrMax= 6.66D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.74D-12 BMatP= 3.19D-11
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.367D-05 0.752D-05 0.174D-04-0.152D-03-0.524D-04 0.106D-02
|
|
Coeff-Com: 0.165D-03-0.518D-02-0.956D-01 0.110D+01
|
|
Coeff: -0.367D-05 0.752D-05 0.174D-04-0.152D-03-0.524D-04 0.106D-02
|
|
Coeff: 0.165D-03-0.518D-02-0.956D-01 0.110D+01
|
|
Gap= 0.111 Goal= None Shift= 0.000
|
|
RMSDP=2.42D-07 MaxDP=2.93D-06 DE=-3.47D-11 OVMax= 3.97D-06
|
|
|
|
Cycle 11 Pass 1 IDiag 1:
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
E= -37.6831295270430 Delta-E= -0.000000000010 Rises=F Damp=F
|
|
DIIS: error= 7.59D-08 at cycle 11 NSaved= 11.
|
|
NSaved=11 IEnMin=11 EnMin= -37.6831295270430 IErMin=11 ErrMin= 7.59D-08
|
|
ErrMax= 7.59D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.12D-14 BMatP= 3.74D-12
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.351D-06-0.712D-06-0.251D-05 0.159D-04 0.220D-04-0.156D-03
|
|
Coeff-Com: -0.262D-03 0.811D-03 0.203D-01-0.258D+00 0.124D+01
|
|
Coeff: 0.351D-06-0.712D-06-0.251D-05 0.159D-04 0.220D-04-0.156D-03
|
|
Coeff: -0.262D-03 0.811D-03 0.203D-01-0.258D+00 0.124D+01
|
|
Gap= 0.111 Goal= None Shift= 0.000
|
|
RMSDP=2.91D-08 MaxDP=3.53D-07 DE=-9.51D-12 OVMax= 4.69D-07
|
|
|
|
Cycle 12 Pass 1 IDiag 1:
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
E= -37.6831295270432 Delta-E= 0.000000000000 Rises=F Damp=F
|
|
DIIS: error= 8.00D-09 at cycle 12 NSaved= 12.
|
|
NSaved=12 IEnMin=12 EnMin= -37.6831295270432 IErMin=12 ErrMin= 8.00D-09
|
|
ErrMax= 8.00D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.90D-16 BMatP= 5.12D-14
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.103D-09 0.261D-09 0.222D-08 0.125D-06-0.693D-06 0.175D-05
|
|
Coeff-Com: 0.118D-04-0.347D-04-0.199D-03 0.610D-02 0.512D-01 0.943D+00
|
|
Coeff: -0.103D-09 0.261D-09 0.222D-08 0.125D-06-0.693D-06 0.175D-05
|
|
Coeff: 0.118D-04-0.347D-04-0.199D-03 0.610D-02 0.512D-01 0.943D+00
|
|
Gap= 0.111 Goal= None Shift= 0.000
|
|
RMSDP=2.88D-09 MaxDP=3.48D-08 DE=-1.42D-13 OVMax= 4.59D-08
|
|
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
SCF Done: E(ROHF) = -37.6831295270 A.U. after 12 cycles
|
|
NFock= 12 Conv=0.29D-08 -V/T= 2.0004
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0000 S= 1.0000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 3.766774629400D+01 PE=-8.809122233301D+01 EE= 1.274034651197D+01
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 2.0000, after 2.0000
|
|
Leave Link 502 at Wed Apr 3 23:27:00 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= 4.04D-02 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 1.12D-04
|
|
Largest core mixing into a valence orbital is 4.36D-05
|
|
Largest valence mixing into a core orbital is 1.93D-04
|
|
Largest core mixing into a valence orbital is 1.24D-04
|
|
Range of M.O.s used for correlation: 2 23
|
|
NBasis= 23 NAE= 4 NBE= 2 NFC= 1 NFV= 0
|
|
NROrb= 22 NOA= 3 NOB= 1 NVA= 19 NVB= 21
|
|
Singles contribution to E2= -0.3034411833D-02
|
|
Leave Link 801 at Wed Apr 3 23:27:00 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= 33380227
|
|
LASXX= 1792 LTotXX= 1792 LenRXX= 1792
|
|
LTotAB= 2203 MaxLAS= 21450 LenRXY= 21450
|
|
NonZer= 24024 LenScr= 720896 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 744138
|
|
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= 33380227
|
|
LASXX= 657 LTotXX= 657 LenRXX= 7150
|
|
LTotAB= 632 MaxLAS= 7150 LenRXY= 632
|
|
NonZer= 8008 LenScr= 720896 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 728678
|
|
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 = 0.4013825133D-02 E2= -0.1002918367D-01
|
|
alpha-beta T2 = 0.1971453762D-01 E2= -0.4476072492D-01
|
|
beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00
|
|
ANorm= 0.1012774797D+01
|
|
E2 = -0.5782432042D-01 EUMP2 = -0.37740953847466D+02
|
|
(S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01
|
|
E(PUHF)= -0.37683129527D+02 E(PMP2)= -0.37740953847D+02
|
|
Leave Link 804 at Wed Apr 3 23:27:01 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=862803.
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
|
|
NMat0= 1 NMatS0= 276 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
CCSD(T)
|
|
=======
|
|
Iterations= 50 Convergence= 0.100D-06
|
|
Iteration Nr. 1
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
|
NAB= 3 NAA= 3 NBB= 0.
|
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
|
NAB= 3 NAA= 3 NBB= 0.
|
|
MP4(R+Q)= 0.17506561D-01
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 8.6233429D-03 conv= 1.00D-05.
|
|
RLE energy= -0.0566482782
|
|
E3= -0.16319116D-01 EROMP3= -0.37757272963D+02
|
|
E4(SDQ)= -0.44029298D-02 ROMP4(SDQ)= -0.37761675893D+02
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.56621841E-01 E(Corr)= -37.739751368
|
|
NORM(A)= 0.10121777D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
|
NAB= 3 NAA= 3 NBB= 0.
|
|
Norm of the A-vectors is 1.0793577D-01 conv= 1.00D-05.
|
|
RLE energy= -0.0581576657
|
|
DE(Corr)= -0.72586008E-01 E(CORR)= -37.755715536 Delta=-1.60D-02
|
|
NORM(A)= 0.10128888D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
|
NAB= 3 NAA= 3 NBB= 0.
|
|
Norm of the A-vectors is 1.0131215D-01 conv= 1.00D-05.
|
|
RLE energy= -0.0704356754
|
|
DE(Corr)= -0.73037414E-01 E(CORR)= -37.756166942 Delta=-4.51D-04
|
|
NORM(A)= 0.10202404D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
|
NAB= 3 NAA= 3 NBB= 0.
|
|
Norm of the A-vectors is 4.5595751D-02 conv= 1.00D-05.
|
|
RLE energy= -0.1081545175
|
|
DE(Corr)= -0.77119309E-01 E(CORR)= -37.760248836 Delta=-4.08D-03
|
|
NORM(A)= 0.10568596D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
|
NAB= 3 NAA= 3 NBB= 0.
|
|
Norm of the A-vectors is 1.3241703D-01 conv= 1.00D-05.
|
|
RLE energy= -0.0939104696
|
|
DE(Corr)= -0.88809580E-01 E(CORR)= -37.771939107 Delta=-1.17D-02
|
|
NORM(A)= 0.10404449D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
|
NAB= 3 NAA= 3 NBB= 0.
|
|
Norm of the A-vectors is 6.3462388D-02 conv= 1.00D-05.
|
|
RLE energy= -0.0800636695
|
|
DE(Corr)= -0.84518700E-01 E(CORR)= -37.767648227 Delta= 4.29D-03
|
|
NORM(A)= 0.10276368D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
|
NAB= 3 NAA= 3 NBB= 0.
|
|
Norm of the A-vectors is 1.5510095D-03 conv= 1.00D-05.
|
|
RLE energy= -0.0805145261
|
|
DE(Corr)= -0.80248609E-01 E(CORR)= -37.763378136 Delta= 4.27D-03
|
|
NORM(A)= 0.10281029D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
|
NAB= 3 NAA= 3 NBB= 0.
|
|
Norm of the A-vectors is 7.8725234D-04 conv= 1.00D-05.
|
|
RLE energy= -0.0803812202
|
|
DE(Corr)= -0.80419173E-01 E(CORR)= -37.763548700 Delta=-1.71D-04
|
|
NORM(A)= 0.10279676D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
|
NAB= 3 NAA= 3 NBB= 0.
|
|
Norm of the A-vectors is 1.0482833D-04 conv= 1.00D-05.
|
|
RLE energy= -0.0803619969
|
|
DE(Corr)= -0.80368940E-01 E(CORR)= -37.763498467 Delta= 5.02D-05
|
|
NORM(A)= 0.10279476D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
|
NAB= 3 NAA= 3 NBB= 0.
|
|
Norm of the A-vectors is 8.1528783D-06 conv= 1.00D-05.
|
|
RLE energy= -0.0803614563
|
|
DE(Corr)= -0.80361641E-01 E(CORR)= -37.763491168 Delta= 7.30D-06
|
|
NORM(A)= 0.10279470D+01
|
|
Iteration Nr. 11
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
|
NAB= 3 NAA= 3 NBB= 0.
|
|
Norm of the A-vectors is 2.0976370D-06 conv= 1.00D-05.
|
|
RLE energy= -0.0803614285
|
|
DE(Corr)= -0.80361440E-01 E(CORR)= -37.763490967 Delta= 2.01D-07
|
|
NORM(A)= 0.10279470D+01
|
|
Iteration Nr. 12
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
|
NAB= 3 NAA= 3 NBB= 0.
|
|
Norm of the A-vectors is 6.8439828D-07 conv= 1.00D-05.
|
|
RLE energy= -0.0803614229
|
|
DE(Corr)= -0.80361426E-01 E(CORR)= -37.763490953 Delta= 1.39D-08
|
|
NORM(A)= 0.10279470D+01
|
|
CI/CC converged in 12 iterations to DelEn= 1.39D-08 Conv= 1.00D-07 ErrA1= 6.84D-07 Conv= 1.00D-05
|
|
Largest amplitude= 7.77D-02
|
|
Time for triples= 2.66 seconds.
|
|
T4(CCSD)= -0.13085840D-02
|
|
T5(CCSD)= -0.61037346D-05
|
|
CCSD(T)= -0.37764805641D+02
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Wed Apr 3 23:27:11 2019, MaxMem= 33554432 cpu: 4.8
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
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**********************************************************************
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|
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Population analysis using the SCF density.
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**********************************************************************
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Orbital symmetries:
|
|
Occupied (A1G) (A1G) (?A) (?A)
|
|
Virtual (?A) (?B) (?A) (?A) (?A) (?B) (T2G) (T2G) (T2G)
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|
(?B) (?A) (?A) (?A) (?B) (EG) (T2G) (T2G) (T2G)
|
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(EG)
|
|
Unable to determine electronic state: an orbital has unidentified symmetry.
|
|
Alpha occ. eigenvalues -- -11.35210 -0.82218 -0.43293 -0.43293
|
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Alpha virt. eigenvalues -- 0.01201 0.10919 0.11534 0.11534 0.14610
|
|
Alpha virt. eigenvalues -- 0.43739 0.43739 0.44080 0.44080 0.44211
|
|
Alpha virt. eigenvalues -- 0.74777 0.74777 0.81428 0.96114 1.62119
|
|
Alpha virt. eigenvalues -- 1.62119 1.63565 1.63565 1.64074
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
(A1G)--O (A1G)--O O O V
|
|
Eigenvalues -- -11.35210 -0.82218 -0.43293 -0.43293 0.01201
|
|
1 1 C 1S 0.99787 -0.21462 0.00000 0.00000 0.00000
|
|
2 2S 0.01420 0.50098 0.00000 0.00000 0.00000
|
|
3 3S -0.00538 0.56301 0.00000 0.00000 0.00000
|
|
4 4S 0.00150 0.01739 0.00000 0.00000 0.00000
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.38019
|
|
6 5PY 0.00000 0.00000 0.00000 0.66996 0.00000
|
|
7 5PZ 0.00000 0.00000 0.66996 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.34615
|
|
9 6PY 0.00000 0.00000 0.00000 0.45216 0.00000
|
|
10 6PZ 0.00000 0.00000 0.45216 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.55085
|
|
12 7PY 0.00000 0.00000 0.00000 0.03229 0.00000
|
|
13 7PZ 0.00000 0.00000 0.03229 0.00000 0.00000
|
|
14 8D 0 0.00022 0.00063 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 -0.00038 -0.00110 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 -0.00001 0.00232 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00002 -0.00401 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
V V V V V
|
|
Eigenvalues -- 0.10919 0.11534 0.11534 0.14610 0.43739
|
|
1 1 C 1S 0.07882 0.00000 0.00000 0.00000 -0.00189
|
|
2 2S -0.05732 0.00000 0.00000 0.00000 -0.02030
|
|
3 3S -0.99137 0.00000 0.00000 0.00000 0.04919
|
|
4 4S 1.52264 0.00000 0.00000 0.00000 -0.03467
|
|
5 5PX 0.00000 0.00000 0.00000 -0.34899 0.00000
|
|
6 5PY 0.00000 0.00000 -0.14429 0.00000 0.00000
|
|
7 5PZ 0.00000 -0.14429 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 -0.72410 0.00000
|
|
9 6PY 0.00000 0.00000 -0.41641 0.00000 0.00000
|
|
10 6PZ 0.00000 -0.41641 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 1.05602 0.00000
|
|
12 7PY 0.00000 0.00000 1.17498 0.00000 0.00000
|
|
13 7PZ 0.00000 1.17498 0.00000 0.00000 0.00000
|
|
14 8D 0 0.00166 0.00000 0.00000 0.00000 0.02038
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 -0.00287 0.00000 0.00000 0.00000 -0.03530
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 -0.00822 0.00000 0.00000 0.00000 -0.50986
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.01424 0.00000 0.00000 0.00000 0.88310
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
(T2G)--V (T2G)--V (T2G)--V V V
|
|
Eigenvalues -- 0.43739 0.44080 0.44080 0.44211 0.74777
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 -1.00573
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 1.37194
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 -0.52939
|
|
14 8D 0 0.00000 0.00000 0.00000 -0.02727 0.00000
|
|
15 8D+1 0.00000 -0.03843 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 -0.03149 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 -0.01575 0.00000
|
|
18 8D-2 -0.03843 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.87945 0.00000
|
|
20 9D+1 0.00000 1.01882 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 1.01550 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.50775 0.00000
|
|
23 9D-2 1.01882 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
V V V (EG)--V (T2G)--V
|
|
Eigenvalues -- 0.74777 0.81428 0.96114 1.62119 1.62119
|
|
1 1 C 1S 0.00000 0.00000 0.01639 0.00026 0.00000
|
|
2 2S 0.00000 0.00000 -1.85178 0.00478 0.00000
|
|
3 3S 0.00000 0.00000 2.45459 -0.00726 0.00000
|
|
4 4S 0.00000 0.00000 -0.94451 0.00576 0.00000
|
|
5 5PX 0.00000 -1.10219 0.00000 0.00000 0.00000
|
|
6 5PY -1.00573 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 1.27119 0.00000 0.00000 0.00000
|
|
9 6PY 1.37194 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 -0.49322 0.00000 0.00000 0.00000
|
|
12 7PY -0.52939 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00000 -0.00160 -0.57854 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 1.15717
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00276 1.00206 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00718 0.27395 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.55003
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 -0.01243 -0.47450 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23
|
|
(T2G)--V (T2G)--V (EG)--V
|
|
Eigenvalues -- 1.63565 1.63565 1.64074
|
|
1 1 C 1S 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000
|
|
5 5PX 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00000 1.00232
|
|
15 8D+1 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 1.15738 0.00000
|
|
17 8D+2 0.00000 0.00000 0.57869
|
|
18 8D-2 1.15717 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 -0.48162
|
|
20 9D+1 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 -0.55613 0.00000
|
|
22 9D+2 0.00000 0.00000 -0.27806
|
|
23 9D-2 -0.55003 0.00000 0.00000
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 C 1S 1.04181
|
|
2 2S -0.09335 0.25118
|
|
3 3S -0.12620 0.28198 0.31701
|
|
4 4S -0.00223 0.00873 0.00978 0.00030
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8D 0 0.00009 0.00032 0.00036 0.00001 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 -0.00015 -0.00056 -0.00062 -0.00002 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 -0.00051 0.00116 0.00130 0.00004 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00088 -0.00201 -0.00226 -0.00007 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 5PY 0.44885
|
|
7 5PZ 0.00000 0.44885
|
|
8 6PX 0.00000 0.00000 0.00000
|
|
9 6PY 0.30293 0.00000 0.00000 0.20445
|
|
10 6PZ 0.00000 0.30293 0.00000 0.00000 0.20445
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY 0.02163 0.00000 0.00000 0.01460 0.00000
|
|
13 7PZ 0.00000 0.02163 0.00000 0.00000 0.01460
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 7PX 0.00000
|
|
12 7PY 0.00000 0.00104
|
|
13 7PZ 0.00000 0.00000 0.00104
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
16 8D-1 0.00000
|
|
17 8D+2 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00001
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23
|
|
21 9D-1 0.00000
|
|
22 9D+2 0.00000 0.00002
|
|
23 9D-2 0.00000 0.00000 0.00000
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 C 1S 1.04181
|
|
2 2S -0.09335 0.25118
|
|
3 3S -0.12620 0.28198 0.31701
|
|
4 4S -0.00223 0.00873 0.00978 0.00030
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8D 0 0.00009 0.00032 0.00036 0.00001 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 -0.00015 -0.00056 -0.00062 -0.00002 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 -0.00051 0.00116 0.00130 0.00004 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00088 -0.00201 -0.00226 -0.00007 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 5PY 0.00000
|
|
7 5PZ 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 7PX 0.00000
|
|
12 7PY 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
16 8D-1 0.00000
|
|
17 8D+2 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00001
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23
|
|
21 9D-1 0.00000
|
|
22 9D+2 0.00000 0.00002
|
|
23 9D-2 0.00000 0.00000 0.00000
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 C 1S 2.08362
|
|
2 2S -0.03849 0.50236
|
|
3 3S -0.04533 0.45140 0.63402
|
|
4 4S -0.00033 0.00742 0.01500 0.00061
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 5PY 0.44885
|
|
7 5PZ 0.00000 0.44885
|
|
8 6PX 0.00000 0.00000 0.00000
|
|
9 6PY 0.16078 0.00000 0.00000 0.20445
|
|
10 6PZ 0.00000 0.16078 0.00000 0.00000 0.20445
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY 0.00329 0.00000 0.00000 0.00876 0.00000
|
|
13 7PZ 0.00000 0.00329 0.00000 0.00000 0.00876
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 7PX 0.00000
|
|
12 7PY 0.00000 0.00104
|
|
13 7PZ 0.00000 0.00000 0.00104
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
16 8D-1 0.00000
|
|
17 8D+2 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00001
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23
|
|
21 9D-1 0.00000
|
|
22 9D+2 0.00000 0.00003
|
|
23 9D-2 0.00000 0.00000 0.00000
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 C 1S 1.99946 0.99973 0.99973 0.00000
|
|
2 2S 0.92269 0.46134 0.46134 0.00000
|
|
3 3S 1.05509 0.52754 0.52754 0.00000
|
|
4 4S 0.02270 0.01135 0.01135 0.00000
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000
|
|
6 5PY 0.61292 0.61292 0.00000 0.61292
|
|
7 5PZ 0.61292 0.61292 0.00000 0.61292
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000
|
|
9 6PY 0.37399 0.37399 0.00000 0.37399
|
|
10 6PZ 0.37399 0.37399 0.00000 0.37399
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY 0.01309 0.01309 0.00000 0.01309
|
|
13 7PZ 0.01309 0.01309 0.00000 0.01309
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00001 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00001 0.00001 0.00001 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00004 0.00002 0.00002 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000
|
|
Condensed to atoms (all electrons):
|
|
1
|
|
1 C 6.000000
|
|
Atomic-Atomic Spin Densities.
|
|
1
|
|
1 C 2.000000
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 C 0.000000 2.000000
|
|
Sum of Mulliken charges = 0.00000 2.00000
|
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
|
1 2
|
|
1 C 0.000000 2.000000
|
|
Electronic spatial extent (au): <R**2>= 13.8888
|
|
Charge= 0.0000 electrons
|
|
Dipole moment (field-independent basis, Debye):
|
|
X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000
|
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -4.8319 YY= -6.9245 ZZ= -6.9245
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= 1.3951 YY= -0.6975 ZZ= -0.6975
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
|
XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000
|
|
XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
|
|
YYZ= 0.0000 XYZ= 0.0000
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|
XXXX= -4.7422 YYYY= -9.0598 ZZZZ= -9.0598 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -2.3002 XXZZ= -2.3002 YYZZ= -3.0199
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 0.000000000000D+00 E-N=-8.809122226536D+01 KE= 3.766774629400D+01
|
|
Symmetry AG KE= 3.517687153827D+01
|
|
Symmetry B1G KE= 2.217706827442D-37
|
|
Symmetry B2G KE= 2.217706827442D-37
|
|
Symmetry B3G KE= 5.965041569132D-54
|
|
Symmetry AU KE= 0.000000000000D+00
|
|
Symmetry B1U KE= 1.245437377861D+00
|
|
Symmetry B2U KE= 1.245437377861D+00
|
|
Symmetry B3U KE= 4.669642227850D-33
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 (A1G)--O -11.352102 16.058182
|
|
2 (A1G)--O -0.822180 1.530254
|
|
3 O -0.432930 1.245437
|
|
4 O -0.432930 1.245437
|
|
5 V 0.012008 0.521323
|
|
6 V 0.109186 0.276550
|
|
7 V 0.115343 0.185440
|
|
8 V 0.115343 0.185440
|
|
9 V 0.146097 0.569467
|
|
10 V 0.437393 0.518209
|
|
11 (T2G)--V 0.437393 0.518689
|
|
12 (T2G)--V 0.440798 0.518689
|
|
13 (T2G)--V 0.440798 0.520188
|
|
14 V 0.442112 0.520188
|
|
15 V 0.747772 1.928835
|
|
16 V 0.747772 1.928835
|
|
17 V 0.814279 2.268922
|
|
18 V 0.961141 2.126641
|
|
19 (EG)--V 1.621193 2.205956
|
|
20 (T2G)--V 1.621193 2.205482
|
|
21 (T2G)--V 1.635653 2.205482
|
|
22 (T2G)--V 1.635653 2.203984
|
|
23 (EG)--V 1.640738 2.203984
|
|
Total kinetic energy from orbitals= 4.015862104972D+01
|
|
Isotropic Fermi Contact Couplings
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
|
1 C(13) 0.00000 0.00000 0.00000 0.00000
|
|
--------------------------------------------------------
|
|
Center ---- Spin Dipole Couplings ----
|
|
3XX-RR 3YY-RR 3ZZ-RR
|
|
--------------------------------------------------------
|
|
1 Atom -1.282952 0.641476 0.641476
|
|
--------------------------------------------------------
|
|
XY XZ YZ
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
--------------------------------------------------------
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
Anisotropic Spin Dipole Couplings in Principal Axis System
|
|
---------------------------------------------------------------------------------
|
|
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
|
|
|
Baa -1.2830 -172.160 -61.431 -57.426 1.0000 0.0000 0.0000
|
|
1 C(13) Bbb 0.6415 86.080 30.715 28.713 0.0000 0.0000 1.0000
|
|
Bcc 0.6415 86.080 30.715 28.713 0.0000 1.0000 0.0000
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
|
|
No NMR shielding tensors so no spin-rotation constants.
|
|
Leave Link 601 at Wed Apr 3 23:27:12 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\Aug-CC-pVDZ\C1(3)\LOOS\03-Apr-20
|
|
19\0\\#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint\\G2\\0,3\C\\Version=ES
|
|
64L-G09RevD.01\HF=-37.6831295\MP2=-37.7409538\MP3=-37.757273\PUHF=-37.
|
|
6831295\PMP2-0=-37.7409538\MP4SDQ=-37.7616759\CCSD=-37.763491\CCSD(T)=
|
|
-37.7648056\RMSD=2.878e-09\PG=OH [O(C1)]\\@
|
|
|
|
|
|
A true friend is someone who is there for
|
|
you when he'd rather be anywhere else.
|
|
-- Len Wein
|
|
Job cpu time: 0 days 0 hours 0 minutes 6.9 seconds.
|
|
File lengths (MBytes): RWF= 48 Int= 0 D2E= 0 Chk= 1 Scr= 1
|
|
Normal termination of Gaussian 09 at Wed Apr 3 23:27:12 2019.
|