1129 lines
62 KiB
Plaintext
1129 lines
62 KiB
Plaintext
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Entering Gaussian System, Link 0=g09
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Input=CH2_1A1.inp
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Output=CH2_1A1.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39843.inp" -scrdir="/mnt/beegfs/tmpdir/41496/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39844.
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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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25-Mar-2019
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******************************************
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-------------------------------------
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#p ROCCSD(T) cc-pVDZ pop=full gfprint
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-------------------------------------
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1/38=1/1;
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2/12=2,17=6,18=5,40=1/2;
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3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
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4//1;
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5/5=2,38=5/2;
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8/5=-1,6=4,9=120000,10=1/1,4;
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9/5=7,14=2/13;
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6/7=3/1;
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99/5=1,9=1/99;
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Leave Link 1 at Mon Mar 25 23:46:45 2019, MaxMem= 0 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
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--
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G2
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--
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Symbolic Z-matrix:
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Charge = 0 Multiplicity = 1
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C
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H 1 CH
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H 1 CH 2 HCH
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Variables:
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CH 1.11793
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HCH 99.85526
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NAtoms= 3 NQM= 3 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 2 3
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IAtWgt= 12 1 1
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AtmWgt= 12.0000000 1.0078250 1.0078250
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NucSpn= 0 1 1
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AtZEff= 0.0000000 0.0000000 0.0000000
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NQMom= 0.0000000 0.0000000 0.0000000
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NMagM= 0.0000000 2.7928460 2.7928460
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AtZNuc= 6.0000000 1.0000000 1.0000000
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Leave Link 101 at Mon Mar 25 23:46:45 2019, MaxMem= 33554432 cpu: 0.1
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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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2 1 0 0.000000 0.000000 1.117929
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3 1 0 1.101432 0.000000 -0.191345
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---------------------------------------------------------------------
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Distance matrix (angstroms):
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1 2 3
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1 C 0.000000
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2 H 1.117929 0.000000
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3 H 1.117929 1.710950 0.000000
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Stoichiometry CH2
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Framework group C2V[C2(C),SGV(H2)]
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Deg. of freedom 2
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Full point group C2V NOp 4
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Largest Abelian subgroup C2V NOp 4
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Largest concise Abelian subgroup C2 NOp 2
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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 0.179918
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2 1 0 0.000000 0.855475 -0.539754
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3 1 0 0.000000 -0.855475 -0.539754
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---------------------------------------------------------------------
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Rotational constants (GHZ): 565.4115341 342.5999304 213.3342582
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Leave Link 202 at Mon Mar 25 23:46:45 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 32 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 0.339995817360
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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 0.339995817360
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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 0.339995817360
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0.1596000000D+00 0.1000000000D+01
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Atom C1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 0.339995817360
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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 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 0.339995817360
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0.1517000000D+00 0.1000000000D+01
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Atom C1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 0.339995817360
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0.5500000000D+00 0.1000000000D+01
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Atom H2 Shell 7 S 3 bf 15 - 15 0.000000000000 1.616613727611 -1.019987452081
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0.1301000000D+02 0.3349872639D-01
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0.1962000000D+01 0.2348008012D+00
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0.4446000000D+00 0.8136829579D+00
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Atom H2 Shell 8 S 1 bf 16 - 16 0.000000000000 1.616613727611 -1.019987452081
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0.1220000000D+00 0.1000000000D+01
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Atom H2 Shell 9 P 1 bf 17 - 19 0.000000000000 1.616613727611 -1.019987452081
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0.7270000000D+00 0.1000000000D+01
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Atom H3 Shell 10 S 3 bf 20 - 20 0.000000000000 -1.616613727611 -1.019987452081
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0.1301000000D+02 0.3349872639D-01
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0.1962000000D+01 0.2348008012D+00
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0.4446000000D+00 0.8136829579D+00
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Atom H3 Shell 11 S 1 bf 21 - 21 0.000000000000 -1.616613727611 -1.019987452081
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0.1220000000D+00 0.1000000000D+01
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Atom H3 Shell 12 P 1 bf 22 - 24 0.000000000000 -1.616613727611 -1.019987452081
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0.7270000000D+00 0.1000000000D+01
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There are 12 symmetry adapted cartesian basis functions of A1 symmetry.
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There are 2 symmetry adapted cartesian basis functions of A2 symmetry.
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There are 4 symmetry adapted cartesian basis functions of B1 symmetry.
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There are 7 symmetry adapted cartesian basis functions of B2 symmetry.
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There are 11 symmetry adapted basis functions of A1 symmetry.
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There are 2 symmetry adapted basis functions of A2 symmetry.
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There are 4 symmetry adapted basis functions of B1 symmetry.
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There are 7 symmetry adapted basis functions of B2 symmetry.
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24 basis functions, 47 primitive gaussians, 25 cartesian basis functions
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4 alpha electrons 4 beta electrons
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nuclear repulsion energy 5.9895466256 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= 3 NActive= 3 NUniq= 2 SFac= 2.25D+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 Mon Mar 25 23:46:45 2019, MaxMem= 33554432 cpu: 0.0
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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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One-electron integral symmetry used in STVInt
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NBasis= 24 RedAO= T EigKep= 4.66D-02 NBF= 11 2 4 7
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NBsUse= 24 1.00D-06 EigRej= -1.00D+00 NBFU= 11 2 4 7
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Leave Link 302 at Mon Mar 25 23:46:45 2019, MaxMem= 33554432 cpu: 0.1
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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 Mon Mar 25 23:46:45 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+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= -38.9077988861877
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JPrj=0 DoOrth=F DoCkMO=F.
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Initial guess orbital symmetries:
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Occupied (A1) (A1) (B2) (A1)
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Virtual (B1) (A1) (B2) (B2) (B1) (A1) (A1) (B2) (A1) (A1)
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(A2) (B1) (A1) (B2) (B2) (A2) (B1) (A1) (A1) (B2)
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The electronic state of the initial guess is 1-A1.
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Leave Link 401 at Mon Mar 25 23:46:46 2019, MaxMem= 33554432 cpu: 0.1
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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=899017.
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IVT= 20839 IEndB= 20839 NGot= 33554432 MDV= 33507476
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LenX= 33507476 LenY= 33506410
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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= 300 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
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Petite list used in FoFCou.
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Cycle 1 Pass 1 IDiag 1:
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E= -38.8604413466763
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DIIS: error= 2.93D-02 at cycle 1 NSaved= 1.
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NSaved= 1 IEnMin= 1 EnMin= -38.8604413466763 IErMin= 1 ErrMin= 2.93D-02
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ErrMax= 2.93D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.35D-02 BMatP= 2.35D-02
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IDIUse=3 WtCom= 7.07D-01 WtEn= 2.93D-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= 0.489 Goal= None Shift= 0.000
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|
GapD= 0.489 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
|
||
|
|
RMSDP=5.93D-03 MaxDP=6.69D-02 OVMax= 6.69D-02
|
||
|
|
|
||
|
|
Cycle 2 Pass 1 IDiag 1:
|
||
|
|
E= -38.8797457541194 Delta-E= -0.019304407443 Rises=F Damp=F
|
||
|
|
DIIS: error= 6.12D-03 at cycle 2 NSaved= 2.
|
||
|
|
NSaved= 2 IEnMin= 2 EnMin= -38.8797457541194 IErMin= 2 ErrMin= 6.12D-03
|
||
|
|
ErrMax= 6.12D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-03 BMatP= 2.35D-02
|
||
|
|
IDIUse=3 WtCom= 9.39D-01 WtEn= 6.12D-02
|
||
|
|
Coeff-Com: 0.836D-01 0.916D+00
|
||
|
|
Coeff-En: 0.000D+00 0.100D+01
|
||
|
|
Coeff: 0.785D-01 0.921D+00
|
||
|
|
Gap= 0.458 Goal= None Shift= 0.000
|
||
|
|
RMSDP=1.67D-03 MaxDP=2.28D-02 DE=-1.93D-02 OVMax= 1.30D-02
|
||
|
|
|
||
|
|
Cycle 3 Pass 1 IDiag 1:
|
||
|
|
E= -38.8807479081492 Delta-E= -0.001002154030 Rises=F Damp=F
|
||
|
|
DIIS: error= 1.22D-03 at cycle 3 NSaved= 3.
|
||
|
|
NSaved= 3 IEnMin= 3 EnMin= -38.8807479081492 IErMin= 3 ErrMin= 1.22D-03
|
||
|
|
ErrMax= 1.22D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-05 BMatP= 1.08D-03
|
||
|
|
IDIUse=3 WtCom= 9.88D-01 WtEn= 1.22D-02
|
||
|
|
Coeff-Com: -0.185D-01 0.438D-01 0.975D+00
|
||
|
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
||
|
|
Coeff: -0.182D-01 0.432D-01 0.975D+00
|
||
|
|
Gap= 0.456 Goal= None Shift= 0.000
|
||
|
|
RMSDP=2.38D-04 MaxDP=2.29D-03 DE=-1.00D-03 OVMax= 2.89D-03
|
||
|
|
|
||
|
|
Cycle 4 Pass 1 IDiag 1:
|
||
|
|
E= -38.8807855490532 Delta-E= -0.000037640904 Rises=F Damp=F
|
||
|
|
DIIS: error= 2.09D-04 at cycle 4 NSaved= 4.
|
||
|
|
NSaved= 4 IEnMin= 4 EnMin= -38.8807855490532 IErMin= 4 ErrMin= 2.09D-04
|
||
|
|
ErrMax= 2.09D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.55D-07 BMatP= 2.20D-05
|
||
|
|
IDIUse=3 WtCom= 9.98D-01 WtEn= 2.09D-03
|
||
|
|
Coeff-Com: 0.541D-02-0.313D-01-0.324D+00 0.135D+01
|
||
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||
|
|
Coeff: 0.540D-02-0.312D-01-0.323D+00 0.135D+01
|
||
|
|
Gap= 0.456 Goal= None Shift= 0.000
|
||
|
|
RMSDP=1.04D-04 MaxDP=8.25D-04 DE=-3.76D-05 OVMax= 1.09D-03
|
||
|
|
|
||
|
|
Cycle 5 Pass 1 IDiag 1:
|
||
|
|
E= -38.8807880727399 Delta-E= -0.000002523687 Rises=F Damp=F
|
||
|
|
DIIS: error= 3.65D-05 at cycle 5 NSaved= 5.
|
||
|
|
NSaved= 5 IEnMin= 5 EnMin= -38.8807880727399 IErMin= 5 ErrMin= 3.65D-05
|
||
|
|
ErrMax= 3.65D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-08 BMatP= 9.55D-07
|
||
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
|
Coeff-Com: -0.121D-02 0.786D-02 0.785D-01-0.412D+00 0.133D+01
|
||
|
|
Coeff: -0.121D-02 0.786D-02 0.785D-01-0.412D+00 0.133D+01
|
||
|
|
Gap= 0.456 Goal= None Shift= 0.000
|
||
|
|
RMSDP=2.93D-05 MaxDP=2.58D-04 DE=-2.52D-06 OVMax= 2.52D-04
|
||
|
|
|
||
|
|
Cycle 6 Pass 1 IDiag 1:
|
||
|
|
E= -38.8807881445023 Delta-E= -0.000000071762 Rises=F Damp=F
|
||
|
|
DIIS: error= 6.58D-06 at cycle 6 NSaved= 6.
|
||
|
|
NSaved= 6 IEnMin= 6 EnMin= -38.8807881445023 IErMin= 6 ErrMin= 6.58D-06
|
||
|
|
ErrMax= 6.58D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.14D-10 BMatP= 1.71D-08
|
||
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
|
Coeff-Com: 0.219D-03-0.153D-02-0.143D-01 0.787D-01-0.341D+00 0.128D+01
|
||
|
|
Coeff: 0.219D-03-0.153D-02-0.143D-01 0.787D-01-0.341D+00 0.128D+01
|
||
|
|
Gap= 0.456 Goal= None Shift= 0.000
|
||
|
|
RMSDP=5.07D-06 MaxDP=5.28D-05 DE=-7.18D-08 OVMax= 4.26D-05
|
||
|
|
|
||
|
|
Cycle 7 Pass 1 IDiag 1:
|
||
|
|
E= -38.8807881464723 Delta-E= -0.000000001970 Rises=F Damp=F
|
||
|
|
DIIS: error= 1.71D-06 at cycle 7 NSaved= 7.
|
||
|
|
NSaved= 7 IEnMin= 7 EnMin= -38.8807881464723 IErMin= 7 ErrMin= 1.71D-06
|
||
|
|
ErrMax= 1.71D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.07D-11 BMatP= 4.14D-10
|
||
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
|
Coeff-Com: -0.400D-04 0.282D-03 0.257D-02-0.150D-01 0.930D-01-0.586D+00
|
||
|
|
Coeff-Com: 0.151D+01
|
||
|
|
Coeff: -0.400D-04 0.282D-03 0.257D-02-0.150D-01 0.930D-01-0.586D+00
|
||
|
|
Coeff: 0.151D+01
|
||
|
|
Gap= 0.456 Goal= None Shift= 0.000
|
||
|
|
RMSDP=1.01D-06 MaxDP=8.90D-06 DE=-1.97D-09 OVMax= 1.01D-05
|
||
|
|
|
||
|
|
Cycle 8 Pass 1 IDiag 1:
|
||
|
|
E= -38.8807881465993 Delta-E= -0.000000000127 Rises=F Damp=F
|
||
|
|
DIIS: error= 1.69D-07 at cycle 8 NSaved= 8.
|
||
|
|
NSaved= 8 IEnMin= 8 EnMin= -38.8807881465993 IErMin= 8 ErrMin= 1.69D-07
|
||
|
|
ErrMax= 1.69D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.61D-13 BMatP= 3.07D-11
|
||
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
|
Coeff-Com: 0.868D-06-0.644D-05-0.374D-04 0.385D-03-0.875D-02 0.952D-01
|
||
|
|
Coeff-Com: -0.352D+00 0.126D+01
|
||
|
|
Coeff: 0.868D-06-0.644D-05-0.374D-04 0.385D-03-0.875D-02 0.952D-01
|
||
|
|
Coeff: -0.352D+00 0.126D+01
|
||
|
|
Gap= 0.456 Goal= None Shift= 0.000
|
||
|
|
RMSDP=6.01D-08 MaxDP=7.07D-07 DE=-1.27D-10 OVMax= 8.20D-07
|
||
|
|
|
||
|
|
Cycle 9 Pass 1 IDiag 1:
|
||
|
|
E= -38.8807881466006 Delta-E= -0.000000000001 Rises=F Damp=F
|
||
|
|
DIIS: error= 1.28D-08 at cycle 9 NSaved= 9.
|
||
|
|
NSaved= 9 IEnMin= 9 EnMin= -38.8807881466006 IErMin= 9 ErrMin= 1.28D-08
|
||
|
|
ErrMax= 1.28D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.25D-15 BMatP= 4.61D-13
|
||
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
|
Coeff-Com: 0.743D-06-0.516D-05-0.508D-04 0.243D-03 0.300D-03-0.126D-01
|
||
|
|
Coeff-Com: 0.596D-01-0.291D+00 0.124D+01
|
||
|
|
Coeff: 0.743D-06-0.516D-05-0.508D-04 0.243D-03 0.300D-03-0.126D-01
|
||
|
|
Coeff: 0.596D-01-0.291D+00 0.124D+01
|
||
|
|
Gap= 0.456 Goal= None Shift= 0.000
|
||
|
|
RMSDP=4.71D-09 MaxDP=3.30D-08 DE=-1.32D-12 OVMax= 5.04D-08
|
||
|
|
|
||
|
|
SCF Done: E(ROHF) = -38.8807881466 A.U. after 9 cycles
|
||
|
|
NFock= 9 Conv=0.47D-08 -V/T= 2.0018
|
||
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
||
|
|
<L.S>= 0.000000000000E+00
|
||
|
|
KE= 3.881068707351D+01 PE=-1.022916397317D+02 EE= 1.861061788596D+01
|
||
|
|
Annihilation of the first spin contaminant:
|
||
|
|
S**2 before annihilation 0.0000, after 0.0000
|
||
|
|
Leave Link 502 at Mon Mar 25 23:46:46 2019, MaxMem= 33554432 cpu: 0.1
|
||
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
||
|
|
Windowed orbitals will be sorted by symmetry type.
|
||
|
|
GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1
|
||
|
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
||
|
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
||
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
||
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
||
|
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
||
|
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||
|
|
Petite list used in FoFCou.
|
||
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
||
|
|
ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
||
|
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
|
||
|
|
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
||
|
|
Largest valence mixing into a core orbital is 1.34D-04
|
||
|
|
Largest core mixing into a valence orbital is 4.07D-05
|
||
|
|
Largest valence mixing into a core orbital is 1.34D-04
|
||
|
|
Largest core mixing into a valence orbital is 4.07D-05
|
||
|
|
Range of M.O.s used for correlation: 2 24
|
||
|
|
NBasis= 24 NAE= 4 NBE= 4 NFC= 1 NFV= 0
|
||
|
|
NROrb= 23 NOA= 3 NOB= 3 NVA= 20 NVB= 20
|
||
|
|
Singles contribution to E2= -0.4076271863D-16
|
||
|
|
Leave Link 801 at Mon Mar 25 23:46:46 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= 4 MOrb= 3 LenV= 33378391
|
||
|
|
LASXX= 4256 LTotXX= 4256 LenRXX= 9392
|
||
|
|
LTotAB= 5136 MaxLAS= 17388 LenRXY= 0
|
||
|
|
NonZer= 13648 LenScr= 720896 LnRSAI= 17388
|
||
|
|
LnScr1= 720896 LExtra= 0 Total= 1468572
|
||
|
|
MaxDsk= -1 SrtSym= T 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= 4 MOrb= 3 LenV= 33378391
|
||
|
|
LASXX= 4256 LTotXX= 4256 LenRXX= 8068
|
||
|
|
LTotAB= 3812 MaxLAS= 17388 LenRXY= 0
|
||
|
|
NonZer= 12324 LenScr= 720896 LnRSAI= 17388
|
||
|
|
LnScr1= 720896 LExtra= 0 Total= 1467248
|
||
|
|
MaxDsk= -1 SrtSym= T 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 = 0.2984475343D-02 E2= -0.8177268825D-02
|
||
|
|
alpha-beta T2 = 0.3530601211D-01 E2= -0.9425174112D-01
|
||
|
|
beta-beta T2 = 0.2984475343D-02 E2= -0.8177268825D-02
|
||
|
|
ANorm= 0.1020428813D+01
|
||
|
|
E2 = -0.1106062788D+00 EUMP2 = -0.38991394425369D+02
|
||
|
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
||
|
|
E(PUHF)= -0.38880788147D+02 E(PMP2)= -0.38991394425D+02
|
||
|
|
Leave Link 804 at Mon Mar 25 23:46:46 2019, MaxMem= 33554432 cpu: 0.1
|
||
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
||
|
|
CIDS: MDV= 33554432.
|
||
|
|
Frozen-core window: NFC= 1 NFV= 0.
|
||
|
|
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
||
|
|
Using original routines for 1st iteration, S=T.
|
||
|
|
Using DD4UQ or CC4UQ for 2nd and later iterations.
|
||
|
|
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=867704.
|
||
|
|
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= 300 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||
|
|
Petite list used in FoFCou.
|
||
|
|
CCSD(T)
|
||
|
|
=======
|
||
|
|
Iterations= 50 Convergence= 0.100D-06
|
||
|
|
Iteration Nr. 1
|
||
|
|
**********************
|
||
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||
|
|
NAB= 9 NAA= 3 NBB= 3.
|
||
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||
|
|
NAB= 9 NAA= 3 NBB= 3.
|
||
|
|
MP4(R+Q)= 0.22959217D-01
|
||
|
|
Maximum subspace dimension= 5
|
||
|
|
Norm of the A-vectors is 1.5546634D-02 conv= 1.00D-05.
|
||
|
|
RLE energy= -0.1086419102
|
||
|
|
E3= -0.20959330D-01 EROMP3= -0.39012353756D+02
|
||
|
|
E4(SDQ)= -0.42771941D-02 ROMP4(SDQ)= -0.39016630950D+02
|
||
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
||
|
|
DE(Corr)= -0.10860639 E(Corr)= -38.989394539
|
||
|
|
NORM(A)= 0.10196192D+01
|
||
|
|
Iteration Nr. 2
|
||
|
|
**********************
|
||
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||
|
|
NAB= 9 NAA= 3 NBB= 3.
|
||
|
|
Norm of the A-vectors is 1.6262835D-01 conv= 1.00D-05.
|
||
|
|
RLE energy= -0.1107450253
|
||
|
|
DE(Corr)= -0.12920295 E(CORR)= -39.009991093 Delta=-2.06D-02
|
||
|
|
NORM(A)= 0.10204809D+01
|
||
|
|
Iteration Nr. 3
|
||
|
|
**********************
|
||
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||
|
|
NAB= 9 NAA= 3 NBB= 3.
|
||
|
|
Norm of the A-vectors is 1.5205921D-01 conv= 1.00D-05.
|
||
|
|
RLE energy= -0.1155588998
|
||
|
|
DE(Corr)= -0.12974602 E(CORR)= -39.010534165 Delta=-5.43D-04
|
||
|
|
NORM(A)= 0.10228710D+01
|
||
|
|
Iteration Nr. 4
|
||
|
|
**********************
|
||
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||
|
|
NAB= 9 NAA= 3 NBB= 3.
|
||
|
|
Norm of the A-vectors is 1.2627507D-01 conv= 1.00D-05.
|
||
|
|
RLE energy= -0.1279644168
|
||
|
|
DE(Corr)= -0.13124652 E(CORR)= -39.012034665 Delta=-1.50D-03
|
||
|
|
NORM(A)= 0.10312447D+01
|
||
|
|
Iteration Nr. 5
|
||
|
|
**********************
|
||
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||
|
|
NAB= 9 NAA= 3 NBB= 3.
|
||
|
|
Norm of the A-vectors is 5.8520343D-02 conv= 1.00D-05.
|
||
|
|
RLE energy= -0.1388733971
|
||
|
|
DE(Corr)= -0.13527159 E(CORR)= -39.016059736 Delta=-4.03D-03
|
||
|
|
NORM(A)= 0.10415582D+01
|
||
|
|
Iteration Nr. 6
|
||
|
|
**********************
|
||
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||
|
|
NAB= 9 NAA= 3 NBB= 3.
|
||
|
|
Norm of the A-vectors is 4.6360153D-03 conv= 1.00D-05.
|
||
|
|
RLE energy= -0.1386406566
|
||
|
|
DE(Corr)= -0.13875801 E(CORR)= -39.019546157 Delta=-3.49D-03
|
||
|
|
NORM(A)= 0.10414471D+01
|
||
|
|
Iteration Nr. 7
|
||
|
|
**********************
|
||
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||
|
|
NAB= 9 NAA= 3 NBB= 3.
|
||
|
|
Norm of the A-vectors is 1.6387493D-03 conv= 1.00D-05.
|
||
|
|
RLE energy= -0.1387186829
|
||
|
|
DE(Corr)= -0.13867859 E(CORR)= -39.019466735 Delta= 7.94D-05
|
||
|
|
NORM(A)= 0.10416724D+01
|
||
|
|
Iteration Nr. 8
|
||
|
|
**********************
|
||
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||
|
|
NAB= 9 NAA= 3 NBB= 3.
|
||
|
|
Norm of the A-vectors is 5.0336022D-04 conv= 1.00D-05.
|
||
|
|
RLE energy= -0.1387252808
|
||
|
|
DE(Corr)= -0.13871689 E(CORR)= -39.019505038 Delta=-3.83D-05
|
||
|
|
NORM(A)= 0.10417008D+01
|
||
|
|
Iteration Nr. 9
|
||
|
|
**********************
|
||
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||
|
|
NAB= 9 NAA= 3 NBB= 3.
|
||
|
|
Norm of the A-vectors is 1.0519786D-04 conv= 1.00D-05.
|
||
|
|
RLE energy= -0.1387207639
|
||
|
|
DE(Corr)= -0.13872296 E(CORR)= -39.019511104 Delta=-6.07D-06
|
||
|
|
NORM(A)= 0.10416907D+01
|
||
|
|
Iteration Nr. 10
|
||
|
|
**********************
|
||
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||
|
|
NAB= 9 NAA= 3 NBB= 3.
|
||
|
|
Norm of the A-vectors is 3.8766877D-05 conv= 1.00D-05.
|
||
|
|
RLE energy= -0.1387199163
|
||
|
|
DE(Corr)= -0.13872045 E(CORR)= -39.019508596 Delta= 2.51D-06
|
||
|
|
NORM(A)= 0.10416890D+01
|
||
|
|
Iteration Nr. 11
|
||
|
|
**********************
|
||
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||
|
|
NAB= 9 NAA= 3 NBB= 3.
|
||
|
|
Norm of the A-vectors is 1.5345141D-05 conv= 1.00D-05.
|
||
|
|
RLE energy= -0.1387201045
|
||
|
|
DE(Corr)= -0.13872003 E(CORR)= -39.019508177 Delta= 4.19D-07
|
||
|
|
NORM(A)= 0.10416898D+01
|
||
|
|
Iteration Nr. 12
|
||
|
|
**********************
|
||
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||
|
|
NAB= 9 NAA= 3 NBB= 3.
|
||
|
|
Norm of the A-vectors is 5.0108953D-06 conv= 1.00D-05.
|
||
|
|
RLE energy= -0.1387202235
|
||
|
|
DE(Corr)= -0.13872014 E(CORR)= -39.019508288 Delta=-1.11D-07
|
||
|
|
NORM(A)= 0.10416903D+01
|
||
|
|
Iteration Nr. 13
|
||
|
|
**********************
|
||
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||
|
|
NAB= 9 NAA= 3 NBB= 3.
|
||
|
|
Norm of the A-vectors is 1.8863228D-06 conv= 1.00D-05.
|
||
|
|
RLE energy= -0.1387202931
|
||
|
|
DE(Corr)= -0.13872025 E(CORR)= -39.019508396 Delta=-1.09D-07
|
||
|
|
NORM(A)= 0.10416904D+01
|
||
|
|
Iteration Nr. 14
|
||
|
|
**********************
|
||
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||
|
|
NAB= 9 NAA= 3 NBB= 3.
|
||
|
|
Norm of the A-vectors is 5.5359517D-07 conv= 1.00D-05.
|
||
|
|
RLE energy= -0.1387202964
|
||
|
|
DE(Corr)= -0.13872030 E(CORR)= -39.019508443 Delta=-4.67D-08
|
||
|
|
NORM(A)= 0.10416904D+01
|
||
|
|
CI/CC converged in 14 iterations to DelEn=-4.67D-08 Conv= 1.00D-07 ErrA1= 5.54D-07 Conv= 1.00D-05
|
||
|
|
Dominant configurations:
|
||
|
|
***********************
|
||
|
|
Spin Case I J A B Value
|
||
|
|
ABAB 4 4 5 5 -0.136127D+00
|
||
|
|
Largest amplitude= 1.36D-01
|
||
|
|
Time for triples= 1.63 seconds.
|
||
|
|
T4(CCSD)= -0.29440140D-02
|
||
|
|
T5(CCSD)= 0.23593423D-04
|
||
|
|
CCSD(T)= -0.39022428864D+02
|
||
|
|
Discarding MO integrals.
|
||
|
|
Leave Link 913 at Mon Mar 25 23:46:56 2019, MaxMem= 33554432 cpu: 4.1
|
||
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
||
|
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
||
|
|
|
||
|
|
**********************************************************************
|
||
|
|
|
||
|
|
Population analysis using the SCF density.
|
||
|
|
|
||
|
|
**********************************************************************
|
||
|
|
|
||
|
|
Orbital symmetries:
|
||
|
|
Occupied (A1) (A1) (B2) (A1)
|
||
|
|
Virtual (B1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (A1)
|
||
|
|
(A2) (B1) (A1) (B2) (B2) (A2) (B1) (A1) (A1) (B2)
|
||
|
|
The electronic state is 1-A1.
|
||
|
|
Alpha occ. eigenvalues -- -11.29613 -0.88772 -0.55232 -0.39369
|
||
|
|
Alpha virt. eigenvalues -- 0.06236 0.19439 0.25925 0.58312 0.69688
|
||
|
|
Alpha virt. eigenvalues -- 0.73767 0.78727 0.85894 1.00758 1.19050
|
||
|
|
Alpha virt. eigenvalues -- 1.21700 1.28296 1.74329 1.77009 1.92729
|
||
|
|
Alpha virt. eigenvalues -- 1.99579 2.02931 2.29434 2.63470 2.73756
|
||
|
|
Molecular Orbital Coefficients:
|
||
|
|
1 2 3 4 5
|
||
|
|
(A1)--O (A1)--O (B2)--O (A1)--O (B1)--V
|
||
|
|
Eigenvalues -- -11.29613 -0.88772 -0.55232 -0.39369 0.06236
|
||
|
|
1 1 C 1S 0.99751 -0.18124 0.00000 -0.09443 0.00000
|
||
|
|
2 2S 0.01625 0.38885 0.00000 0.21429 0.00000
|
||
|
|
3 3S -0.00509 0.31132 0.00000 0.42097 0.00000
|
||
|
|
4 4PX 0.00000 0.00000 0.00000 0.00000 0.43792
|
||
|
|
5 4PY 0.00000 0.00000 0.43689 0.00000 0.00000
|
||
|
|
6 4PZ -0.00305 -0.12605 0.00000 0.49461 0.00000
|
||
|
|
7 5PX 0.00000 0.00000 0.00000 0.00000 0.68503
|
||
|
|
8 5PY 0.00000 0.00000 0.18828 0.00000 0.00000
|
||
|
|
9 5PZ 0.00139 -0.02197 0.00000 0.37160 0.00000
|
||
|
|
10 6D 0 0.00059 0.00773 0.00000 -0.03100 0.00000
|
||
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 -0.03021
|
||
|
|
12 6D-1 0.00000 0.00000 -0.04709 0.00000 0.00000
|
||
|
|
13 6D+2 -0.00106 -0.00715 0.00000 0.00989 0.00000
|
||
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
15 2 H 1S -0.00080 0.24374 0.32113 -0.15628 0.00000
|
||
|
|
16 2S 0.00133 0.03914 0.14758 -0.07328 0.00000
|
||
|
|
17 3PX 0.00000 0.00000 0.00000 0.00000 0.01626
|
||
|
|
18 3PY 0.00083 -0.02545 -0.00847 0.01119 0.00000
|
||
|
|
19 3PZ -0.00061 0.01550 0.01689 0.00833 0.00000
|
||
|
|
20 3 H 1S -0.00080 0.24374 -0.32113 -0.15628 0.00000
|
||
|
|
21 2S 0.00133 0.03914 -0.14758 -0.07328 0.00000
|
||
|
|
22 3PX 0.00000 0.00000 0.00000 0.00000 0.01626
|
||
|
|
23 3PY -0.00083 0.02545 -0.00847 -0.01119 0.00000
|
||
|
|
24 3PZ -0.00061 0.01550 -0.01689 0.00833 0.00000
|
||
|
|
6 7 8 9 10
|
||
|
|
(A1)--V (B2)--V (B2)--V (A1)--V (B1)--V
|
||
|
|
Eigenvalues -- 0.19439 0.25925 0.58312 0.69688 0.73767
|
||
|
|
1 1 C 1S -0.10180 0.00000 0.00000 0.06064 0.00000
|
||
|
|
2 2S 0.08162 0.00000 0.00000 -0.23579 0.00000
|
||
|
|
3 3S 1.80956 0.00000 0.00000 -0.54637 0.00000
|
||
|
|
4 4PX 0.00000 0.00000 0.00000 0.00000 1.08085
|
||
|
|
5 4PY 0.00000 -0.34580 -0.24413 0.00000 0.00000
|
||
|
|
6 4PZ -0.20515 0.00000 0.00000 -0.76768 0.00000
|
||
|
|
7 5PX 0.00000 0.00000 0.00000 0.00000 -0.98109
|
||
|
|
8 5PY 0.00000 -1.24082 1.07541 0.00000 0.00000
|
||
|
|
9 5PZ -0.77954 0.00000 0.00000 1.39309 0.00000
|
||
|
|
10 6D 0 0.02015 0.00000 0.00000 0.00176 0.00000
|
||
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 -0.01157
|
||
|
|
12 6D-1 0.00000 0.04379 0.13135 0.00000 0.00000
|
||
|
|
13 6D+2 -0.02140 0.00000 0.00000 -0.06649 0.00000
|
||
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
15 2 H 1S -0.01304 0.04091 -0.69018 0.43604 0.00000
|
||
|
|
16 2S -1.36284 1.73860 0.20147 0.22796 0.00000
|
||
|
|
17 3PX 0.00000 0.00000 0.00000 0.00000 0.05676
|
||
|
|
18 3PY 0.01687 -0.02143 -0.00207 -0.02745 0.00000
|
||
|
|
19 3PZ -0.00996 0.01103 0.02631 0.01411 0.00000
|
||
|
|
20 3 H 1S -0.01304 -0.04091 0.69018 0.43604 0.00000
|
||
|
|
21 2S -1.36284 -1.73860 -0.20147 0.22796 0.00000
|
||
|
|
22 3PX 0.00000 0.00000 0.00000 0.00000 0.05676
|
||
|
|
23 3PY -0.01687 -0.02143 -0.00207 0.02745 0.00000
|
||
|
|
24 3PZ -0.00996 -0.01103 -0.02631 0.01411 0.00000
|
||
|
|
11 12 13 14 15
|
||
|
|
(A1)--V (B2)--V (A1)--V (A1)--V (A2)--V
|
||
|
|
Eigenvalues -- 0.78727 0.85894 1.00758 1.19050 1.21700
|
||
|
|
1 1 C 1S 0.04394 0.00000 -0.01024 -0.01525 0.00000
|
||
|
|
2 2S 0.07020 0.00000 -1.79308 -0.28861 0.00000
|
||
|
|
3 3S -0.06245 0.00000 3.51263 0.65358 0.00000
|
||
|
|
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
5 4PY 0.00000 -0.88596 0.00000 0.00000 0.00000
|
||
|
|
6 4PZ 0.53879 0.00000 0.12415 -0.13598 0.00000
|
||
|
|
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
8 5PY 0.00000 1.61423 0.00000 0.00000 0.00000
|
||
|
|
9 5PZ -0.19403 0.00000 -0.94881 -0.35862 0.00000
|
||
|
|
10 6D 0 0.01673 0.00000 0.03796 -0.61228 0.00000
|
||
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
12 6D-1 0.00000 -0.30141 0.00000 0.00000 0.00000
|
||
|
|
13 6D+2 -0.28015 0.00000 0.03870 -0.04486 0.00000
|
||
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.65353
|
||
|
|
15 2 H 1S 0.71320 0.32127 -0.09465 -0.19074 0.00000
|
||
|
|
16 2S -0.47885 -1.42690 -1.17189 -0.14884 0.00000
|
||
|
|
17 3PX 0.00000 0.00000 0.00000 0.00000 0.36417
|
||
|
|
18 3PY 0.19397 0.14224 0.10019 0.22130 0.00000
|
||
|
|
19 3PZ -0.03356 -0.18473 -0.15559 0.28288 0.00000
|
||
|
|
20 3 H 1S 0.71320 -0.32127 -0.09465 -0.19074 0.00000
|
||
|
|
21 2S -0.47885 1.42690 -1.17189 -0.14884 0.00000
|
||
|
|
22 3PX 0.00000 0.00000 0.00000 0.00000 -0.36417
|
||
|
|
23 3PY -0.19397 0.14224 -0.10019 -0.22130 0.00000
|
||
|
|
24 3PZ -0.03356 0.18473 -0.15559 0.28288 0.00000
|
||
|
|
16 17 18 19 20
|
||
|
|
(B1)--V (A1)--V (B2)--V (B2)--V (A2)--V
|
||
|
|
Eigenvalues -- 1.28296 1.74329 1.77009 1.92729 1.99579
|
||
|
|
1 1 C 1S 0.00000 -0.04756 0.00000 0.00000 0.00000
|
||
|
|
2 2S 0.00000 -0.64642 0.00000 0.00000 0.00000
|
||
|
|
3 3S 0.00000 1.43315 0.00000 0.00000 0.00000
|
||
|
|
4 4PX 0.14082 0.00000 0.00000 0.00000 0.00000
|
||
|
|
5 4PY 0.00000 0.00000 -0.11407 0.23750 0.00000
|
||
|
|
6 4PZ 0.00000 0.07132 0.00000 0.00000 0.00000
|
||
|
|
7 5PX 0.12383 0.00000 0.00000 0.00000 0.00000
|
||
|
|
8 5PY 0.00000 0.00000 -0.36163 -0.47848 0.00000
|
||
|
|
9 5PZ 0.00000 -0.70384 0.00000 0.00000 0.00000
|
||
|
|
10 6D 0 0.00000 0.24942 0.00000 0.00000 0.00000
|
||
|
|
11 6D+1 0.74284 0.00000 0.00000 0.00000 0.00000
|
||
|
|
12 6D-1 0.00000 0.00000 -0.17266 0.87865 0.00000
|
||
|
|
13 6D+2 0.00000 -0.97703 0.00000 0.00000 0.00000
|
||
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.92640
|
||
|
|
15 2 H 1S 0.00000 -0.66526 0.04296 0.56934 0.00000
|
||
|
|
16 2S 0.00000 -0.24996 0.11694 -0.17743 0.00000
|
||
|
|
17 3PX -0.32202 0.00000 0.00000 0.00000 -0.72439
|
||
|
|
18 3PY 0.00000 -0.13138 0.49586 0.34642 0.00000
|
||
|
|
19 3PZ 0.00000 0.11587 0.58897 -0.18992 0.00000
|
||
|
|
20 3 H 1S 0.00000 -0.66526 -0.04296 -0.56934 0.00000
|
||
|
|
21 2S 0.00000 -0.24996 -0.11694 0.17743 0.00000
|
||
|
|
22 3PX -0.32202 0.00000 0.00000 0.00000 0.72439
|
||
|
|
23 3PY 0.00000 0.13138 0.49586 0.34642 0.00000
|
||
|
|
24 3PZ 0.00000 0.11587 -0.58897 0.18992 0.00000
|
||
|
|
21 22 23 24
|
||
|
|
(B1)--V (A1)--V (A1)--V (B2)--V
|
||
|
|
Eigenvalues -- 2.02931 2.29434 2.63470 2.73756
|
||
|
|
1 1 C 1S 0.00000 -0.01623 -0.06640 0.00000
|
||
|
|
2 2S 0.00000 -0.20492 0.79333 0.00000
|
||
|
|
3 3S 0.00000 0.54483 1.61980 0.00000
|
||
|
|
4 4PX -0.17180 0.00000 0.00000 0.00000
|
||
|
|
5 4PY 0.00000 0.00000 0.00000 -1.22253
|
||
|
|
6 4PZ 0.00000 -0.10216 -0.97627 0.00000
|
||
|
|
7 5PX -0.33667 0.00000 0.00000 0.00000
|
||
|
|
8 5PY 0.00000 0.00000 0.00000 -0.95268
|
||
|
|
9 5PZ 0.00000 -0.52409 -0.63460 0.00000
|
||
|
|
10 6D 0 0.00000 1.01746 0.21289 0.00000
|
||
|
|
11 6D+1 0.81658 0.00000 0.00000 0.00000
|
||
|
|
12 6D-1 0.00000 0.00000 0.00000 1.47268
|
||
|
|
13 6D+2 0.00000 0.41289 -0.73272 0.00000
|
||
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
|
15 2 H 1S 0.00000 -0.15009 -0.98940 1.22694
|
||
|
|
16 2S 0.00000 -0.16837 -0.54704 0.59390
|
||
|
|
17 3PX 0.77970 0.00000 0.00000 0.00000
|
||
|
|
18 3PY 0.00000 0.51683 0.88164 -0.86327
|
||
|
|
19 3PZ 0.00000 0.65302 -0.69326 0.78008
|
||
|
|
20 3 H 1S 0.00000 -0.15009 -0.98940 -1.22694
|
||
|
|
21 2S 0.00000 -0.16837 -0.54704 -0.59390
|
||
|
|
22 3PX 0.77970 0.00000 0.00000 0.00000
|
||
|
|
23 3PY 0.00000 -0.51683 -0.88164 -0.86327
|
||
|
|
24 3PZ 0.00000 0.65302 -0.69326 -0.78008
|
||
|
|
Alpha Density Matrix:
|
||
|
|
1 2 3 4 5
|
||
|
|
1 1 C 1S 1.03680
|
||
|
|
2 2S -0.07450 0.19739
|
||
|
|
3 3S -0.10125 0.21118 0.27417
|
||
|
|
4 4PX 0.00000 0.00000 0.00000 0.00000
|
||
|
|
5 4PY 0.00000 0.00000 0.00000 0.00000 0.19087
|
||
|
|
6 4PZ -0.02691 0.05692 0.16899 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 0.08226
|
||
|
|
9 5PZ -0.02973 0.07111 0.14958 0.00000 0.00000
|
||
|
|
10 6D 0 0.00212 -0.00363 -0.01065 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 -0.02057
|
||
|
|
13 6D+2 -0.00070 -0.00068 0.00194 0.00000 0.00000
|
||
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
15 2 H 1S -0.03021 0.06127 0.01009 0.00000 0.14030
|
||
|
|
16 2S 0.00116 -0.00046 -0.01867 0.00000 0.06448
|
||
|
|
17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
18 3PY 0.00438 -0.00749 -0.00322 0.00000 -0.00370
|
||
|
|
19 3PZ -0.00421 0.00780 0.00834 0.00000 0.00738
|
||
|
|
20 3 H 1S -0.03021 0.06127 0.01009 0.00000 -0.14030
|
||
|
|
21 2S 0.00116 -0.00046 -0.01867 0.00000 -0.06448
|
||
|
|
22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
23 3PY -0.00438 0.00749 0.00322 0.00000 -0.00370
|
||
|
|
24 3PZ -0.00421 0.00780 0.00834 0.00000 -0.00738
|
||
|
|
6 7 8 9 10
|
||
|
|
6 4PZ 0.26054
|
||
|
|
7 5PX 0.00000 0.00000
|
||
|
|
8 5PY 0.00000 0.00000 0.03545
|
||
|
|
9 5PZ 0.18656 0.00000 0.00000 0.13857
|
||
|
|
10 6D 0 -0.01631 0.00000 0.00000 -0.01169 0.00102
|
||
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
12 6D-1 0.00000 0.00000 -0.00887 0.00000 0.00000
|
||
|
|
13 6D+2 0.00580 0.00000 0.00000 0.00383 -0.00036
|
||
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
15 2 H 1S -0.10802 0.00000 0.06046 -0.06343 0.00673
|
||
|
|
16 2S -0.04118 0.00000 0.02779 -0.02809 0.00258
|
||
|
|
17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
18 3PY 0.00874 0.00000 -0.00159 0.00472 -0.00054
|
||
|
|
19 3PZ 0.00217 0.00000 0.00318 0.00276 -0.00014
|
||
|
|
20 3 H 1S -0.10802 0.00000 -0.06046 -0.06343 0.00673
|
||
|
|
21 2S -0.04118 0.00000 -0.02779 -0.02809 0.00258
|
||
|
|
22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
23 3PY -0.00874 0.00000 -0.00159 -0.00472 0.00054
|
||
|
|
24 3PZ 0.00217 0.00000 -0.00318 0.00276 -0.00014
|
||
|
|
11 12 13 14 15
|
||
|
|
11 6D+1 0.00000
|
||
|
|
12 6D-1 0.00000 0.00222
|
||
|
|
13 6D+2 0.00000 0.00000 0.00015
|
||
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
|
15 2 H 1S 0.00000 -0.01512 -0.00329 0.00000 0.18696
|
||
|
|
16 2S 0.00000 -0.00695 -0.00101 0.00000 0.06838
|
||
|
|
17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
18 3PY 0.00000 0.00040 0.00029 0.00000 -0.01067
|
||
|
|
19 3PZ 0.00000 -0.00080 -0.00003 0.00000 0.00790
|
||
|
|
20 3 H 1S 0.00000 0.01512 -0.00329 0.00000 -0.01929
|
||
|
|
21 2S 0.00000 0.00695 -0.00101 0.00000 -0.02640
|
||
|
|
22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
23 3PY 0.00000 0.00040 -0.00029 0.00000 0.00523
|
||
|
|
24 3PZ 0.00000 0.00080 -0.00003 0.00000 -0.00295
|
||
|
|
16 17 18 19 20
|
||
|
|
16 2S 0.02868
|
||
|
|
17 3PX 0.00000 0.00000
|
||
|
|
18 3PY -0.00307 0.00000 0.00085
|
||
|
|
19 3PZ 0.00249 0.00000 -0.00044 0.00060
|
||
|
|
20 3 H 1S -0.02640 0.00000 -0.00523 -0.00295 0.18696
|
||
|
|
21 2S -0.01488 0.00000 -0.00057 -0.00250 0.06838
|
||
|
|
22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
23 3PY 0.00057 0.00000 -0.00070 0.00016 0.01067
|
||
|
|
24 3PZ -0.00250 0.00000 -0.00016 0.00002 0.00790
|
||
|
|
21 22 23 24
|
||
|
|
21 2S 0.02868
|
||
|
|
22 3PX 0.00000 0.00000
|
||
|
|
23 3PY 0.00307 0.00000 0.00085
|
||
|
|
24 3PZ 0.00249 0.00000 0.00044 0.00060
|
||
|
|
Beta Density Matrix:
|
||
|
|
1 2 3 4 5
|
||
|
|
1 1 C 1S 1.03680
|
||
|
|
2 2S -0.07450 0.19739
|
||
|
|
3 3S -0.10125 0.21118 0.27417
|
||
|
|
4 4PX 0.00000 0.00000 0.00000 0.00000
|
||
|
|
5 4PY 0.00000 0.00000 0.00000 0.00000 0.19087
|
||
|
|
6 4PZ -0.02691 0.05692 0.16899 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 0.08226
|
||
|
|
9 5PZ -0.02973 0.07111 0.14958 0.00000 0.00000
|
||
|
|
10 6D 0 0.00212 -0.00363 -0.01065 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 -0.02057
|
||
|
|
13 6D+2 -0.00070 -0.00068 0.00194 0.00000 0.00000
|
||
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
15 2 H 1S -0.03021 0.06127 0.01009 0.00000 0.14030
|
||
|
|
16 2S 0.00116 -0.00046 -0.01867 0.00000 0.06448
|
||
|
|
17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
18 3PY 0.00438 -0.00749 -0.00322 0.00000 -0.00370
|
||
|
|
19 3PZ -0.00421 0.00780 0.00834 0.00000 0.00738
|
||
|
|
20 3 H 1S -0.03021 0.06127 0.01009 0.00000 -0.14030
|
||
|
|
21 2S 0.00116 -0.00046 -0.01867 0.00000 -0.06448
|
||
|
|
22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
23 3PY -0.00438 0.00749 0.00322 0.00000 -0.00370
|
||
|
|
24 3PZ -0.00421 0.00780 0.00834 0.00000 -0.00738
|
||
|
|
6 7 8 9 10
|
||
|
|
6 4PZ 0.26054
|
||
|
|
7 5PX 0.00000 0.00000
|
||
|
|
8 5PY 0.00000 0.00000 0.03545
|
||
|
|
9 5PZ 0.18656 0.00000 0.00000 0.13857
|
||
|
|
10 6D 0 -0.01631 0.00000 0.00000 -0.01169 0.00102
|
||
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
12 6D-1 0.00000 0.00000 -0.00887 0.00000 0.00000
|
||
|
|
13 6D+2 0.00580 0.00000 0.00000 0.00383 -0.00036
|
||
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
15 2 H 1S -0.10802 0.00000 0.06046 -0.06343 0.00673
|
||
|
|
16 2S -0.04118 0.00000 0.02779 -0.02809 0.00258
|
||
|
|
17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
18 3PY 0.00874 0.00000 -0.00159 0.00472 -0.00054
|
||
|
|
19 3PZ 0.00217 0.00000 0.00318 0.00276 -0.00014
|
||
|
|
20 3 H 1S -0.10802 0.00000 -0.06046 -0.06343 0.00673
|
||
|
|
21 2S -0.04118 0.00000 -0.02779 -0.02809 0.00258
|
||
|
|
22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
23 3PY -0.00874 0.00000 -0.00159 -0.00472 0.00054
|
||
|
|
24 3PZ 0.00217 0.00000 -0.00318 0.00276 -0.00014
|
||
|
|
11 12 13 14 15
|
||
|
|
11 6D+1 0.00000
|
||
|
|
12 6D-1 0.00000 0.00222
|
||
|
|
13 6D+2 0.00000 0.00000 0.00015
|
||
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
|
15 2 H 1S 0.00000 -0.01512 -0.00329 0.00000 0.18696
|
||
|
|
16 2S 0.00000 -0.00695 -0.00101 0.00000 0.06838
|
||
|
|
17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
18 3PY 0.00000 0.00040 0.00029 0.00000 -0.01067
|
||
|
|
19 3PZ 0.00000 -0.00080 -0.00003 0.00000 0.00790
|
||
|
|
20 3 H 1S 0.00000 0.01512 -0.00329 0.00000 -0.01929
|
||
|
|
21 2S 0.00000 0.00695 -0.00101 0.00000 -0.02640
|
||
|
|
22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
23 3PY 0.00000 0.00040 -0.00029 0.00000 0.00523
|
||
|
|
24 3PZ 0.00000 0.00080 -0.00003 0.00000 -0.00295
|
||
|
|
16 17 18 19 20
|
||
|
|
16 2S 0.02868
|
||
|
|
17 3PX 0.00000 0.00000
|
||
|
|
18 3PY -0.00307 0.00000 0.00085
|
||
|
|
19 3PZ 0.00249 0.00000 -0.00044 0.00060
|
||
|
|
20 3 H 1S -0.02640 0.00000 -0.00523 -0.00295 0.18696
|
||
|
|
21 2S -0.01488 0.00000 -0.00057 -0.00250 0.06838
|
||
|
|
22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
23 3PY 0.00057 0.00000 -0.00070 0.00016 0.01067
|
||
|
|
24 3PZ -0.00250 0.00000 -0.00016 0.00002 0.00790
|
||
|
|
21 22 23 24
|
||
|
|
21 2S 0.02868
|
||
|
|
22 3PX 0.00000 0.00000
|
||
|
|
23 3PY 0.00307 0.00000 0.00085
|
||
|
|
24 3PZ 0.00249 0.00000 0.00044 0.00060
|
||
|
|
Full Mulliken population analysis:
|
||
|
|
1 2 3 4 5
|
||
|
|
1 1 C 1S 2.07360
|
||
|
|
2 2S -0.03072 0.39477
|
||
|
|
3 3S -0.03637 0.33807 0.54833
|
||
|
|
4 4PX 0.00000 0.00000 0.00000 0.00000
|
||
|
|
5 4PY 0.00000 0.00000 0.00000 0.00000 0.38175
|
||
|
|
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 0.08732
|
||
|
|
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
15 2 H 1S -0.00289 0.03930 0.00903 0.00000 0.08147
|
||
|
|
16 2S 0.00020 -0.00043 -0.02706 0.00000 0.02071
|
||
|
|
17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
18 3PY -0.00060 0.00446 0.00120 0.00000 0.00115
|
||
|
|
19 3PZ -0.00048 0.00391 0.00261 0.00000 0.00449
|
||
|
|
20 3 H 1S -0.00289 0.03930 0.00903 0.00000 0.08147
|
||
|
|
21 2S 0.00020 -0.00043 -0.02706 0.00000 0.02071
|
||
|
|
22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
23 3PY -0.00060 0.00446 0.00120 0.00000 0.00115
|
||
|
|
24 3PZ -0.00048 0.00391 0.00261 0.00000 0.00449
|
||
|
|
6 7 8 9 10
|
||
|
|
6 4PZ 0.52107
|
||
|
|
7 5PX 0.00000 0.00000
|
||
|
|
8 5PY 0.00000 0.00000 0.07090
|
||
|
|
9 5PZ 0.19804 0.00000 0.00000 0.27714
|
||
|
|
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00204
|
||
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
15 2 H 1S 0.05277 0.00000 0.05216 0.04603 0.00065
|
||
|
|
16 2S 0.01113 0.00000 0.02286 0.01944 0.00005
|
||
|
|
17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
18 3PY 0.00532 0.00000 -0.00031 0.00148 0.00028
|
||
|
|
19 3PZ -0.00022 0.00000 0.00100 0.00084 0.00007
|
||
|
|
20 3 H 1S 0.05277 0.00000 0.05216 0.04603 0.00065
|
||
|
|
21 2S 0.01113 0.00000 0.02286 0.01944 0.00005
|
||
|
|
22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
23 3PY 0.00532 0.00000 -0.00031 0.00148 0.00028
|
||
|
|
24 3PZ -0.00022 0.00000 0.00100 0.00084 0.00007
|
||
|
|
11 12 13 14 15
|
||
|
|
11 6D+1 0.00000
|
||
|
|
12 6D-1 0.00000 0.00443
|
||
|
|
13 6D+2 0.00000 0.00000 0.00030
|
||
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
|
15 2 H 1S 0.00000 0.01029 0.00133 0.00000 0.37392
|
||
|
|
16 2S 0.00000 0.00096 0.00008 0.00000 0.09367
|
||
|
|
17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
18 3PY 0.00000 0.00014 -0.00003 0.00000 0.00000
|
||
|
|
19 3PZ 0.00000 0.00008 0.00001 0.00000 0.00000
|
||
|
|
20 3 H 1S 0.00000 0.01029 0.00133 0.00000 -0.00273
|
||
|
|
21 2S 0.00000 0.00096 0.00008 0.00000 -0.01302
|
||
|
|
22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
23 3PY 0.00000 0.00014 -0.00003 0.00000 0.00099
|
||
|
|
24 3PZ 0.00000 0.00008 0.00001 0.00000 0.00000
|
||
|
|
16 17 18 19 20
|
||
|
|
16 2S 0.05737
|
||
|
|
17 3PX 0.00000 0.00000
|
||
|
|
18 3PY 0.00000 0.00000 0.00169
|
||
|
|
19 3PZ 0.00000 0.00000 0.00000 0.00119
|
||
|
|
20 3 H 1S -0.01302 0.00000 0.00099 0.00000 0.37392
|
||
|
|
21 2S -0.01572 0.00000 0.00018 0.00000 0.09367
|
||
|
|
22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
23 3PY 0.00018 0.00000 0.00021 0.00000 0.00000
|
||
|
|
24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
21 22 23 24
|
||
|
|
21 2S 0.05737
|
||
|
|
22 3PX 0.00000 0.00000
|
||
|
|
23 3PY 0.00000 0.00000 0.00169
|
||
|
|
24 3PZ 0.00000 0.00000 0.00000 0.00119
|
||
|
|
Gross orbital populations:
|
||
|
|
Total Alpha Beta Spin
|
||
|
|
1 1 C 1S 1.99897 0.99949 0.99949 0.00000
|
||
|
|
2 2S 0.79660 0.39830 0.39830 0.00000
|
||
|
|
3 3S 0.82159 0.41079 0.41079 0.00000
|
||
|
|
4 4PX 0.00000 0.00000 0.00000 0.00000
|
||
|
|
5 4PY 0.68470 0.34235 0.34235 0.00000
|
||
|
|
6 4PZ 0.85711 0.42855 0.42855 0.00000
|
||
|
|
7 5PX 0.00000 0.00000 0.00000 0.00000
|
||
|
|
8 5PY 0.30962 0.15481 0.15481 0.00000
|
||
|
|
9 5PZ 0.61076 0.30538 0.30538 0.00000
|
||
|
|
10 6D 0 0.00415 0.00208 0.00208 0.00000
|
||
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
|
12 6D-1 0.02739 0.01370 0.01370 0.00000
|
||
|
|
13 6D+2 0.00308 0.00154 0.00154 0.00000
|
||
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
|
15 2 H 1S 0.74295 0.37147 0.37147 0.00000
|
||
|
|
16 2S 0.17042 0.08521 0.08521 0.00000
|
||
|
|
17 3PX 0.00000 0.00000 0.00000 0.00000
|
||
|
|
18 3PY 0.01614 0.00807 0.00807 0.00000
|
||
|
|
19 3PZ 0.01351 0.00675 0.00675 0.00000
|
||
|
|
20 3 H 1S 0.74295 0.37147 0.37147 0.00000
|
||
|
|
21 2S 0.17042 0.08521 0.08521 0.00000
|
||
|
|
22 3PX 0.00000 0.00000 0.00000 0.00000
|
||
|
|
23 3PY 0.01614 0.00807 0.00807 0.00000
|
||
|
|
24 3PZ 0.01351 0.00675 0.00675 0.00000
|
||
|
|
Condensed to atoms (all electrons):
|
||
|
|
1 2 3
|
||
|
|
1 C 5.387014 0.363473 0.363473
|
||
|
|
2 H 0.363473 0.621502 -0.041956
|
||
|
|
3 H 0.363473 -0.041956 0.621502
|
||
|
|
Atomic-Atomic Spin Densities.
|
||
|
|
1 2 3
|
||
|
|
1 C 0.000000 0.000000 0.000000
|
||
|
|
2 H 0.000000 0.000000 0.000000
|
||
|
|
3 H 0.000000 0.000000 0.000000
|
||
|
|
Mulliken charges and spin densities:
|
||
|
|
1 2
|
||
|
|
1 C -0.113960 0.000000
|
||
|
|
2 H 0.056980 0.000000
|
||
|
|
3 H 0.056980 0.000000
|
||
|
|
Sum of Mulliken charges = 0.00000 0.00000
|
||
|
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
||
|
|
1 2
|
||
|
|
1 C 0.000000 0.000000
|
||
|
|
Electronic spatial extent (au): <R**2>= 24.8489
|
||
|
|
Charge= 0.0000 electrons
|
||
|
|
Dipole moment (field-independent basis, Debye):
|
||
|
|
X= 0.0000 Y= 0.0000 Z= -1.9488 Tot= 1.9488
|
||
|
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
||
|
|
XX= -6.1657 YY= -7.2068 ZZ= -9.2883
|
||
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
||
|
|
XX= 1.3879 YY= 0.3468 ZZ= -1.7347
|
||
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
||
|
|
XXX= 0.0000 YYY= 0.0000 ZZZ= -3.4588 XYY= 0.0000
|
||
|
|
XXY= 0.0000 XXZ= -0.5631 XZZ= 0.0000 YZZ= 0.0000
|
||
|
|
YYZ= -1.3481 XYZ= 0.0000
|
||
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
||
|
|
XXXX= -5.2732 YYYY= -14.4748 ZZZZ= -16.1955 XXXY= 0.0000
|
||
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
||
|
|
ZZZY= 0.0000 XXYY= -3.5001 XXZZ= -3.5560 YYZZ= -4.6959
|
||
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
||
|
|
N-N= 5.989546625603D+00 E-N=-1.022916397448D+02 KE= 3.881068707351D+01
|
||
|
|
Symmetry A1 KE= 3.689597374150D+01
|
||
|
|
Symmetry A2 KE= 4.482897757123D-35
|
||
|
|
Symmetry B1 KE= 7.191445224018D-33
|
||
|
|
Symmetry B2 KE= 1.914713332009D+00
|
||
|
|
Orbital energies and kinetic energies (alpha):
|
||
|
|
1 2
|
||
|
|
1 (A1)--O -11.296126 16.040922
|
||
|
|
2 (A1)--O -0.887721 1.251110
|
||
|
|
3 (B2)--O -0.552317 0.957357
|
||
|
|
4 (A1)--O -0.393694 1.155955
|
||
|
|
5 (B1)--V 0.062360 0.798257
|
||
|
|
6 (A1)--V 0.194392 0.607702
|
||
|
|
7 (B2)--V 0.259251 0.634706
|
||
|
|
8 (B2)--V 0.583121 1.069262
|
||
|
|
9 (A1)--V 0.696880 1.643702
|
||
|
|
10 (B1)--V 0.737668 2.217909
|
||
|
|
11 (A1)--V 0.787266 1.847042
|
||
|
|
12 (B2)--V 0.858938 2.130135
|
||
|
|
13 (A1)--V 1.007581 1.989740
|
||
|
|
14 (A1)--V 1.190502 1.713616
|
||
|
|
15 (A2)--V 1.217003 1.722758
|
||
|
|
16 (B1)--V 1.282956 1.798148
|
||
|
|
17 (A1)--V 1.743293 2.334618
|
||
|
|
18 (B2)--V 1.770086 2.153297
|
||
|
|
19 (B2)--V 1.927286 2.545354
|
||
|
|
20 (A2)--V 1.995795 2.417446
|
||
|
|
21 (B1)--V 2.029307 2.467777
|
||
|
|
22 (A1)--V 2.294340 2.732667
|
||
|
|
23 (A1)--V 2.634700 4.110122
|
||
|
|
24 (B2)--V 2.737563 4.179614
|
||
|
|
Total kinetic energy from orbitals= 3.881068707351D+01
|
||
|
|
Isotropic Fermi Contact Couplings
|
||
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
||
|
|
1 C(13) 0.00000 0.00000 0.00000 0.00000
|
||
|
|
2 H(1) 0.00000 0.00000 0.00000 0.00000
|
||
|
|
3 H(1) 0.00000 0.00000 0.00000 0.00000
|
||
|
|
--------------------------------------------------------
|
||
|
|
Center ---- Spin Dipole Couplings ----
|
||
|
|
3XX-RR 3YY-RR 3ZZ-RR
|
||
|
|
--------------------------------------------------------
|
||
|
|
1 Atom 0.000000 0.000000 0.000000
|
||
|
|
2 Atom 0.000000 0.000000 0.000000
|
||
|
|
3 Atom 0.000000 0.000000 0.000000
|
||
|
|
--------------------------------------------------------
|
||
|
|
XY XZ YZ
|
||
|
|
--------------------------------------------------------
|
||
|
|
1 Atom 0.000000 0.000000 0.000000
|
||
|
|
2 Atom 0.000000 0.000000 0.000000
|
||
|
|
3 Atom 0.000000 0.000000 0.000000
|
||
|
|
--------------------------------------------------------
|
||
|
|
|
||
|
|
|
||
|
|
---------------------------------------------------------------------------------
|
||
|
|
Anisotropic Spin Dipole Couplings in Principal Axis System
|
||
|
|
---------------------------------------------------------------------------------
|
||
|
|
|
||
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
||
|
|
|
||
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
||
|
|
1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
||
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
||
|
|
|
||
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
||
|
|
2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
||
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
||
|
|
|
||
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
||
|
|
3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
||
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
||
|
|
|
||
|
|
|
||
|
|
---------------------------------------------------------------------------------
|
||
|
|
|
||
|
|
No NMR shielding tensors so no spin-rotation constants.
|
||
|
|
Leave Link 601 at Mon Mar 25 23:46:56 2019, MaxMem= 33554432 cpu: 0.1
|
||
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
||
|
|
1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\C1H2\LOOS\25-Mar-2019\0\
|
||
|
|
\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\C\H,1,1.11792921\H,1,1
|
||
|
|
.11792921,2,99.85526193\\Version=ES64L-G09RevD.01\State=1-A1\HF=-38.88
|
||
|
|
07881\MP2=-38.9913944\MP3=-39.0123538\PUHF=-38.8807881\PMP2-0=-38.9913
|
||
|
|
944\MP4SDQ=-39.0166309\CCSD=-39.0195084\CCSD(T)=-39.0224289\RMSD=4.708
|
||
|
|
e-09\PG=C02V [C2(C1),SGV(H2)]\\@
|
||
|
|
|
||
|
|
|
||
|
|
A politician is a person who can make waves and then
|
||
|
|
make you think he's the only one who can save the ship.
|
||
|
|
-- Ivern Ball
|
||
|
|
Job cpu time: 0 days 0 hours 0 minutes 5.4 seconds.
|
||
|
|
File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1
|
||
|
|
Normal termination of Gaussian 09 at Mon Mar 25 23:46:56 2019.
|