1435 lines
83 KiB
Plaintext
1435 lines
83 KiB
Plaintext
Entering Gaussian System, Link 0=g09
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Input=Cl.inp
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Output=Cl.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41714/Gau-1745.inp" -scrdir="/mnt/beegfs/tmpdir/41714/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 1746.
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Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
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Gaussian, Inc. All Rights Reserved.
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This is part of the Gaussian(R) 09 program. It is based on
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the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
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the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
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the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
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the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
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the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
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the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
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the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
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University), and the Gaussian 82(TM) system (copyright 1983,
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Carnegie Mellon University). Gaussian is a federally registered
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trademark of Gaussian, Inc.
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This software contains proprietary and confidential information,
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including trade secrets, belonging to Gaussian, Inc.
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This software is provided under written license and may be
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used, copied, transmitted, or stored only in accord with that
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written license.
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The following legend is applicable only to US Government
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contracts under FAR:
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RESTRICTED RIGHTS LEGEND
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Use, reproduction and disclosure by the US Government is
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subject to restrictions as set forth in subparagraphs (a)
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and (c) of the Commercial Computer Software - Restricted
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Rights clause in FAR 52.227-19.
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Gaussian, Inc.
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340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
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---------------------------------------------------------------
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Warning -- This program may not be used in any manner that
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competes with the business of Gaussian, Inc. or will provide
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assistance to any competitor of Gaussian, Inc. The licensee
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of this program is prohibited from giving any competitor of
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Gaussian, Inc. access to this program. By using this program,
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the user acknowledges that Gaussian, Inc. is engaged in the
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business of creating and licensing software in the field of
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computational chemistry and represents and warrants to the
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licensee that it is not a competitor of Gaussian, Inc. and that
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it will not use this program in any manner prohibited above.
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---------------------------------------------------------------
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Cite this work as:
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Gaussian 09, Revision D.01,
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M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
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M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
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G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
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A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
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M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
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Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
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J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
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K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
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K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
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M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
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V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
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O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
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R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
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P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
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O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
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and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
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******************************************
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Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
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27-Mar-2019
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******************************************
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-------------------------------------
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#p ROCCSD(T) cc-pVTZ 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=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
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4//1;
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5/5=2,38=5/2;
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8/5=-1,6=4,9=120000,10=1/1,4;
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9/5=7,14=2/13;
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6/7=3/1;
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99/5=1,9=1/99;
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Leave Link 1 at Wed Mar 27 11:20:42 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 = 2
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Cl
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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= 35
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AtmWgt= 34.9688527
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NucSpn= 3
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AtZEff= 0.0000000
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NQMom= -8.1650000
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NMagM= 0.8218740
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AtZNuc= 17.0000000
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Leave Link 101 at Wed Mar 27 11:20:43 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 17 0 0.000000 0.000000 0.000000
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---------------------------------------------------------------------
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Stoichiometry Cl(2)
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Framework group OH[O(Cl)]
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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 17 0 0.000000 0.000000 0.000000
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---------------------------------------------------------------------
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Leave Link 202 at Wed Mar 27 11:20:43 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-pVTZ (5D, 7F)
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Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
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Ernie: 13 primitive shells out of 60 were deleted.
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AO basis set (Overlap normalization):
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Atom Cl1 Shell 1 S 11 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
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0.4561000000D+06 0.4932294768D-04
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0.6833000000D+05 0.3832079673D-03
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0.1555000000D+05 0.2009478156D-02
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0.4405000000D+04 0.8389501239D-02
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0.1439000000D+04 0.2948439505D-01
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0.5204000000D+03 0.8787599479D-01
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0.2031000000D+03 0.2115897588D+00
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0.8396000000D+02 0.3656115543D+00
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0.3620000000D+02 0.3412463497D+00
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0.1583000000D+02 0.1021625703D+00
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0.6334000000D+01 0.2142499488D-02
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Atom Cl1 Shell 2 S 9 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
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0.4405000000D+04 -0.2217479249D-05
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0.1439000000D+04 -0.1711897081D-03
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0.5204000000D+03 -0.1279228461D-02
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0.2031000000D+03 -0.9329562653D-02
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0.8396000000D+02 -0.3989100624D-01
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0.3620000000D+02 -0.1055360847D+00
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0.1583000000D+02 0.9362024461D-02
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0.6334000000D+01 0.5105111402D+00
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0.2694000000D+01 0.5731507365D+00
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Atom Cl1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
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0.1439000000D+04 0.4039492452D-05
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0.2031000000D+03 0.2124817652D-03
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0.8396000000D+02 0.8594844525D-03
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0.3620000000D+02 0.4632481592D-02
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0.1583000000D+02 0.4473434898D-03
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0.6334000000D+01 -0.7384382448D-01
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0.2694000000D+01 -0.3622719942D+00
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0.4313000000D+00 0.1166203372D+01
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Atom Cl1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000
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0.9768000000D+00 0.1000000000D+01
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Atom Cl1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000
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0.1625000000D+00 0.1000000000D+01
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Atom Cl1 Shell 6 P 6 bf 6 - 8 0.000000000000 0.000000000000 0.000000000000
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0.6633000000D+03 0.2472064025D-02
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0.1568000000D+03 0.1975502338D-01
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0.4998000000D+02 0.9099173548D-01
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0.1842000000D+02 0.2631878341D+00
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0.7240000000D+01 0.4490780732D+00
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0.2922000000D+01 0.3601830723D+00
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Atom Cl1 Shell 7 P 6 bf 9 - 11 0.000000000000 0.000000000000 0.000000000000
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0.1568000000D+03 0.3034278089D-04
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0.4998000000D+02 -0.1224758259D-02
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0.1842000000D+02 -0.6014297716D-02
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0.7240000000D+01 -0.2764013227D-01
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0.2922000000D+01 0.4351056122D-03
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0.3818000000D+00 0.1003072725D+01
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Atom Cl1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.000000000000
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0.1022000000D+01 0.1000000000D+01
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Atom Cl1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.000000000000
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0.1301000000D+00 0.1000000000D+01
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Atom Cl1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.000000000000
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0.1046000000D+01 0.1000000000D+01
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Atom Cl1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.000000000000
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0.3440000000D+00 0.1000000000D+01
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Atom Cl1 Shell 12 F 1 bf 28 - 34 0.000000000000 0.000000000000 0.000000000000
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0.7060000000D+00 0.1000000000D+01
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There are 11 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 1 symmetry adapted cartesian basis functions of AU symmetry.
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There are 7 symmetry adapted cartesian basis functions of B1U symmetry.
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There are 7 symmetry adapted cartesian basis functions of B2U symmetry.
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There are 7 symmetry adapted cartesian basis functions of B3U symmetry.
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There are 9 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 1 symmetry adapted basis functions of AU symmetry.
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There are 6 symmetry adapted basis functions of B1U symmetry.
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There are 6 symmetry adapted basis functions of B2U symmetry.
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There are 6 symmetry adapted basis functions of B3U symmetry.
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34 basis functions, 94 primitive gaussians, 39 cartesian basis functions
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9 alpha electrons 8 beta electrons
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nuclear repulsion energy 0.0000000000 Hartrees.
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IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
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ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
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IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
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NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
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Integral buffers will be 131072 words long.
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Raffenetti 2 integral format.
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Two-electron integral symmetry is turned on.
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Leave Link 301 at Wed Mar 27 11:20:43 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= 34 RedAO= T EigKep= 7.50D-02 NBF= 9 2 2 2 1 6 6 6
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NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 9 2 2 2 1 6 6 6
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Leave Link 302 at Wed Mar 27 11:20:43 2019, MaxMem= 33554432 cpu: 0.2
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
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DipDrv: MaxL=1.
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Leave Link 303 at Wed Mar 27 11:20:43 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 1.30D-01 ExpMax= 4.56D+05 ExpMxC= 1.44D+03 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= -458.971771620699
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JPrj=0 DoOrth=F DoCkMO=F.
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Initial guess orbital symmetries:
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Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U)
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(T1U)
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Virtual (T1U) (T1U) (T1U) (A1G) (T2G) (T2G) (EG) (T2G)
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(EG) (T2G) (T2G) (T2G) (EG) (EG) (A2U) (?A) (?A)
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(?A) (?A) (?A) (?A) (T1U) (T1U) (T1U) (A1G)
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Leave Link 401 at Wed Mar 27 11:20:44 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=2178331.
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IVT= 24221 IEndB= 24221 NGot= 33554432 MDV= 33477488
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LenX= 33477488 LenY= 33475526
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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= 595 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= -459.459679453695
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DIIS: error= 9.50D-02 at cycle 1 NSaved= 1.
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NSaved= 1 IEnMin= 1 EnMin= -459.459679453695 IErMin= 1 ErrMin= 9.50D-02
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ErrMax= 9.50D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-01 BMatP= 1.20D-01
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IDIUse=3 WtCom= 5.05D-02 WtEn= 9.50D-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= 0.672 Goal= None Shift= 0.000
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GapD= 0.672 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
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RMSDP=4.77D-03 MaxDP=9.30D-02 OVMax= 5.93D-02
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Cycle 2 Pass 1 IDiag 1:
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Density matrix breaks symmetry, PCut= 1.00D-07
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Density has only Abelian symmetry.
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E= -459.479381442988 Delta-E= -0.019701989293 Rises=F Damp=F
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DIIS: error= 4.82D-03 at cycle 2 NSaved= 2.
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NSaved= 2 IEnMin= 2 EnMin= -459.479381442988 IErMin= 2 ErrMin= 4.82D-03
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ErrMax= 4.82D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.64D-04 BMatP= 1.20D-01
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IDIUse=3 WtCom= 9.52D-01 WtEn= 4.82D-02
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Coeff-Com: 0.219D-01 0.978D+00
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Coeff-En: 0.000D+00 0.100D+01
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Coeff: 0.209D-01 0.979D+00
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Gap= 0.659 Goal= None Shift= 0.000
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RMSDP=7.63D-04 MaxDP=1.18D-02 DE=-1.97D-02 OVMax= 1.31D-02
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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= -459.479803880174 Delta-E= -0.000422437186 Rises=F Damp=F
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DIIS: error= 1.50D-03 at cycle 3 NSaved= 3.
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NSaved= 3 IEnMin= 3 EnMin= -459.479803880174 IErMin= 3 ErrMin= 1.50D-03
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ErrMax= 1.50D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.79D-05 BMatP= 8.64D-04
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IDIUse=3 WtCom= 9.85D-01 WtEn= 1.50D-02
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Coeff-Com: -0.818D-02 0.143D+00 0.865D+00
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Coeff-En: 0.000D+00 0.000D+00 0.100D+01
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Coeff: -0.805D-02 0.141D+00 0.867D+00
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Gap= 0.663 Goal= None Shift= 0.000
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RMSDP=1.95D-04 MaxDP=3.46D-03 DE=-4.22D-04 OVMax= 3.58D-03
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Cycle 4 Pass 1 IDiag 1:
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Density matrix breaks symmetry, PCut= 1.00D-07
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Density has only Abelian symmetry.
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E= -459.479836034971 Delta-E= -0.000032154797 Rises=F Damp=F
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DIIS: error= 1.39D-04 at cycle 4 NSaved= 4.
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NSaved= 4 IEnMin= 4 EnMin= -459.479836034971 IErMin= 4 ErrMin= 1.39D-04
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ErrMax= 1.39D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.25D-07 BMatP= 4.79D-05
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IDIUse=3 WtCom= 9.99D-01 WtEn= 1.39D-03
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Coeff-Com: -0.219D-03-0.223D-01 0.183D-01 0.100D+01
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Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
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Coeff: -0.219D-03-0.223D-01 0.182D-01 0.100D+01
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Gap= 0.662 Goal= None Shift= 0.000
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RMSDP=2.54D-05 MaxDP=5.10D-04 DE=-3.22D-05 OVMax= 4.49D-04
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Cycle 5 Pass 1 IDiag 1:
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|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
E= -459.479836506636 Delta-E= -0.000000471665 Rises=F Damp=F
|
|
DIIS: error= 9.98D-06 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -459.479836506636 IErMin= 5 ErrMin= 9.98D-06
|
|
ErrMax= 9.98D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.46D-09 BMatP= 6.25D-07
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.676D-04 0.186D-02-0.609D-02-0.127D+00 0.113D+01
|
|
Coeff: 0.676D-04 0.186D-02-0.609D-02-0.127D+00 0.113D+01
|
|
Gap= 0.662 Goal= None Shift= 0.000
|
|
RMSDP=2.85D-06 MaxDP=3.57D-05 DE=-4.72D-07 OVMax= 2.94D-05
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
E= -459.479836512111 Delta-E= -0.000000005475 Rises=F Damp=F
|
|
DIIS: error= 2.15D-06 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -459.479836512111 IErMin= 6 ErrMin= 2.15D-06
|
|
ErrMax= 2.15D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.72D-11 BMatP= 3.46D-09
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.112D-04 0.119D-03 0.118D-02-0.361D-02-0.137D+00 0.114D+01
|
|
Coeff: -0.112D-04 0.119D-03 0.118D-02-0.361D-02-0.137D+00 0.114D+01
|
|
Gap= 0.662 Goal= None Shift= 0.000
|
|
RMSDP=4.28D-07 MaxDP=6.13D-06 DE=-5.48D-09 OVMax= 7.21D-06
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
E= -459.479836512223 Delta-E= -0.000000000112 Rises=F Damp=F
|
|
DIIS: error= 9.69D-08 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -459.479836512223 IErMin= 7 ErrMin= 9.69D-08
|
|
ErrMax= 9.69D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.87D-13 BMatP= 9.72D-11
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.314D-06-0.296D-04-0.315D-04 0.188D-02-0.216D-03-0.864D-01
|
|
Coeff-Com: 0.108D+01
|
|
Coeff: 0.314D-06-0.296D-04-0.315D-04 0.188D-02-0.216D-03-0.864D-01
|
|
Coeff: 0.108D+01
|
|
Gap= 0.662 Goal= None Shift= 0.000
|
|
RMSDP=1.61D-08 MaxDP=2.95D-07 DE=-1.12D-10 OVMax= 1.46D-07
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
E= -459.479836512222 Delta-E= 0.000000000000 Rises=F Damp=F
|
|
DIIS: error= 4.62D-09 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 7 EnMin= -459.479836512223 IErMin= 8 ErrMin= 4.62D-09
|
|
ErrMax= 4.62D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.62D-16 BMatP= 2.87D-13
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.460D-07 0.399D-05 0.452D-05-0.267D-03 0.227D-03 0.103D-01
|
|
Coeff-Com: -0.152D+00 0.114D+01
|
|
Coeff: -0.460D-07 0.399D-05 0.452D-05-0.267D-03 0.227D-03 0.103D-01
|
|
Coeff: -0.152D+00 0.114D+01
|
|
Gap= 0.662 Goal= None Shift= 0.000
|
|
RMSDP=8.11D-10 MaxDP=1.05D-08 DE= 4.55D-13 OVMax= 1.25D-08
|
|
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
SCF Done: E(ROHF) = -459.479836512 A.U. after 8 cycles
|
|
NFock= 8 Conv=0.81D-09 -V/T= 2.0000
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 4.594819365402D+02 PE=-1.094363143801D+03 EE= 1.754013707488D+02
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 0.7500, after 0.7500
|
|
Leave Link 502 at Wed Mar 27 11:20:44 2019, MaxMem= 33554432 cpu: 0.5
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
|
Windowed orbitals will be sorted by symmetry type.
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
GenMOA: NOpAll= 48 NOp2=8 NOpUse= 8 JSym2X=1
|
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
|
ExpMin= 1.30D-01 ExpMax= 4.56D+05 ExpMxC= 1.44D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
|
|
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
|
Largest valence mixing into a core orbital is 3.94D-04
|
|
Largest core mixing into a valence orbital is 1.59D-04
|
|
Largest valence mixing into a core orbital is 4.22D-04
|
|
Largest core mixing into a valence orbital is 1.88D-04
|
|
Range of M.O.s used for correlation: 6 34
|
|
NBasis= 34 NAE= 9 NBE= 8 NFC= 5 NFV= 0
|
|
NROrb= 29 NOA= 4 NOB= 3 NVA= 25 NVB= 26
|
|
Singles contribution to E2= -0.3577539575D-02
|
|
Leave Link 801 at Wed Mar 27 11:20:45 2019, MaxMem= 33554432 cpu: 0.5
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
|
Semi-Direct transformation.
|
|
ModeAB= 2 MOrb= 4 LenV= 33298142
|
|
LASXX= 5449 LTotXX= 5449 LenRXX= 5449
|
|
LTotAB= 6378 MaxLAS= 90480 LenRXY= 90480
|
|
NonZer= 100572 LenScr= 720896 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 816825
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=1 Pass 1: I= 1 to 4.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
ModeAB= 2 MOrb= 3 LenV= 33298142
|
|
LASXX= 4198 LTotXX= 4198 LenRXX= 67860
|
|
LTotAB= 3629 MaxLAS= 67860 LenRXY= 3629
|
|
NonZer= 75429 LenScr= 720896 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 792385
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=2 Pass 1: I= 1 to 3.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
Spin components of T(2) and E(2):
|
|
alpha-alpha T2 = 0.9050296463D-02 E2= -0.2499332787D-01
|
|
alpha-beta T2 = 0.4183979728D-01 E2= -0.1240765748D+00
|
|
beta-beta T2 = 0.4390320397D-02 E2= -0.1189145826D-01
|
|
ANorm= 0.1028216164D+01
|
|
E2 = -0.1645389005D+00 EUMP2 = -0.45964437541274D+03
|
|
(S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00
|
|
E(PUHF)= -0.45947983651D+03 E(PMP2)= -0.45964437541D+03
|
|
Leave Link 804 at Wed Mar 27 11:20:46 2019, MaxMem= 33554432 cpu: 1.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
|
CIDS: MDV= 33554432.
|
|
Frozen-core window: NFC= 5 NFV= 0.
|
|
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
|
Using original routines for 1st iteration, S=T.
|
|
Using DD4UQ or CC4UQ for 2nd and later iterations.
|
|
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=2123824.
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
|
|
NMat0= 1 NMatS0= 595 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
CCSD(T)
|
|
=======
|
|
Iterations= 50 Convergence= 0.100D-06
|
|
Iteration Nr. 1
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
MP4(R+Q)= 0.25014571D-01
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 2.7617348D-02 conv= 1.00D-05.
|
|
RLE energy= -0.1607507789
|
|
E3= -0.21153404D-01 EROMP3= -0.45966552882D+03
|
|
E4(SDQ)= -0.91797397D-03 ROMP4(SDQ)= -0.45966644679D+03
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.16065869 E(Corr)= -459.64049521
|
|
NORM(A)= 0.10267744D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
Norm of the A-vectors is 1.5242958D-01 conv= 1.00D-05.
|
|
RLE energy= -0.1660936278
|
|
DE(Corr)= -0.18140410 E(CORR)= -459.66124061 Delta=-2.07D-02
|
|
NORM(A)= 0.10286239D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
Norm of the A-vectors is 1.2166960D-01 conv= 1.00D-05.
|
|
RLE energy= -0.1822451378
|
|
DE(Corr)= -0.18235594 E(CORR)= -459.66219245 Delta=-9.52D-04
|
|
NORM(A)= 0.10350296D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
Norm of the A-vectors is 2.5994024D-02 conv= 1.00D-05.
|
|
RLE energy= -0.1830760055
|
|
DE(Corr)= -0.18543584 E(CORR)= -459.66527236 Delta=-3.08D-03
|
|
NORM(A)= 0.10354829D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
Norm of the A-vectors is 1.9368113D-02 conv= 1.00D-05.
|
|
RLE energy= -0.1865361872
|
|
DE(Corr)= -0.18566233 E(CORR)= -459.66549885 Delta=-2.26D-04
|
|
NORM(A)= 0.10370452D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
Norm of the A-vectors is 1.6690740D-03 conv= 1.00D-05.
|
|
RLE energy= -0.1862518087
|
|
DE(Corr)= -0.18631344 E(CORR)= -459.66614995 Delta=-6.51D-04
|
|
NORM(A)= 0.10369151D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
Norm of the A-vectors is 1.1345875D-04 conv= 1.00D-05.
|
|
RLE energy= -0.1862636386
|
|
DE(Corr)= -0.18625988 E(CORR)= -459.66609639 Delta= 5.36D-05
|
|
NORM(A)= 0.10369210D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
Norm of the A-vectors is 2.7988412D-05 conv= 1.00D-05.
|
|
RLE energy= -0.1862618919
|
|
DE(Corr)= -0.18626227 E(CORR)= -459.66609878 Delta=-2.39D-06
|
|
NORM(A)= 0.10369202D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
Norm of the A-vectors is 5.9675195D-06 conv= 1.00D-05.
|
|
RLE energy= -0.1862619587
|
|
DE(Corr)= -0.18626195 E(CORR)= -459.66609847 Delta= 3.11D-07
|
|
NORM(A)= 0.10369202D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
Norm of the A-vectors is 1.4753840D-06 conv= 1.00D-05.
|
|
RLE energy= -0.1862619439
|
|
DE(Corr)= -0.18626195 E(CORR)= -459.66609846 Delta= 7.48D-09
|
|
NORM(A)= 0.10369202D+01
|
|
CI/CC converged in 10 iterations to DelEn= 7.48D-09 Conv= 1.00D-07 ErrA1= 1.48D-06 Conv= 1.00D-05
|
|
Largest amplitude= 4.94D-02
|
|
Time for triples= 17.66 seconds.
|
|
T4(CCSD)= -0.56357851D-02
|
|
T5(CCSD)= -0.22817572D-04
|
|
CCSD(T)= -0.45967175706D+03
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Wed Mar 27 11:21:24 2019, MaxMem= 33554432 cpu: 21.1
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
|
|
|
**********************************************************************
|
|
|
|
Population analysis using the SCF density.
|
|
|
|
**********************************************************************
|
|
|
|
Orbital symmetries:
|
|
Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (?A) (?A)
|
|
(?A)
|
|
Virtual (?A) (?A) (?A) (?B) (?B) (T2G) (T2G) (?B) (T2G)
|
|
(?B) (T2G) (T2G) (?B) (T2G) (?A) (?A) (?A) (?A)
|
|
(A2U) (?A) (?A) (?A) (?A) (?A) (A1G)
|
|
Unable to determine electronic state: an orbital has unidentified symmetry.
|
|
Alpha occ. eigenvalues -- -104.88824 -10.61131 -8.09582 -8.07200 -8.07200
|
|
Alpha occ. eigenvalues -- -1.13077 -0.56859 -0.50568 -0.50568
|
|
Alpha virt. eigenvalues -- 0.44800 0.47892 0.47892 0.57620 0.58532
|
|
Alpha virt. eigenvalues -- 0.59948 0.59948 0.63881 0.63881 2.16162
|
|
Alpha virt. eigenvalues -- 2.17506 2.17506 2.21471 2.21471 2.32466
|
|
Alpha virt. eigenvalues -- 2.33197 2.33197 2.35382 2.35382 2.38893
|
|
Alpha virt. eigenvalues -- 2.38893 2.47878 2.52828 2.52828 4.46658
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
(A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O
|
|
Eigenvalues -- -104.88824 -10.61131 -8.09582 -8.07200 -8.07200
|
|
1 1 Cl 1S 0.99954 -0.28121 0.00000 0.00000 0.00000
|
|
2 2S 0.00192 0.97910 0.00000 0.00000 0.00000
|
|
3 3S 0.00014 -0.00727 0.00000 0.00000 0.00000
|
|
4 4S -0.00038 0.07902 0.00000 0.00000 0.00000
|
|
5 5S -0.00005 0.00225 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.97364 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.97184
|
|
8 6PZ 0.00000 0.00000 0.00000 0.97364 0.00000
|
|
9 7PX 0.00000 0.00000 -0.00498 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 -0.00617
|
|
11 7PZ 0.00000 0.00000 0.00000 -0.00498 0.00000
|
|
12 8PX 0.00000 0.00000 0.05686 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.06081
|
|
14 8PZ 0.00000 0.00000 0.00000 0.05686 0.00000
|
|
15 9PX 0.00000 0.00000 0.00153 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00226
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00153 0.00000
|
|
18 10D 0 0.00000 -0.00037 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 -0.00001 -0.00064 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00024 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00041 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12F 0 0.00000 0.00000 0.00000 -0.00010 0.00000
|
|
29 12F+1 0.00000 0.00000 -0.00004 0.00000 0.00000
|
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 -0.00013
|
|
31 12F+2 0.00000 0.00000 0.00000 -0.00013 0.00000
|
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00000 -0.00015 0.00000 0.00000
|
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 -0.00016
|
|
6 7 8 9 10
|
|
(A1G)--O O O O V
|
|
Eigenvalues -- -1.13077 -0.56859 -0.50568 -0.50568 0.44800
|
|
1 1 Cl 1S 0.08509 0.00000 0.00000 0.00000 0.00000
|
|
2 2S -0.31467 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.62223 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.07598 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.39442 0.00000 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 -0.26094 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 -0.26699 0.13153
|
|
8 6PZ 0.00000 0.00000 -0.26094 0.00000 0.00000
|
|
9 7PX 0.00000 0.55637 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.58986 -1.12123
|
|
11 7PZ 0.00000 0.00000 0.55637 0.00000 0.00000
|
|
12 8PX 0.00000 0.26221 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.26316 -0.03551
|
|
14 8PZ 0.00000 0.00000 0.26221 0.00000 0.00000
|
|
15 9PX 0.00000 0.34918 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.30800 1.39263
|
|
17 9PZ 0.00000 0.00000 0.34918 0.00000 0.00000
|
|
18 10D 0 0.00002 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00003 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00226 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00392 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12F 0 0.00000 0.00000 -0.00367 0.00000 0.00000
|
|
29 12F+1 0.00000 -0.00150 0.00000 0.00000 0.00000
|
|
30 12F-1 0.00000 0.00000 0.00000 -0.00982 0.00346
|
|
31 12F+2 0.00000 0.00000 -0.00474 0.00000 0.00000
|
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 12F+3 0.00000 -0.00580 0.00000 0.00000 0.00000
|
|
34 12F-3 0.00000 0.00000 0.00000 -0.01268 0.00447
|
|
11 12 13 14 15
|
|
V V V V (T2G)--V
|
|
Eigenvalues -- 0.47892 0.47892 0.57620 0.58532 0.59948
|
|
1 1 Cl 1S 0.00000 0.00000 -0.09806 -0.00957 0.00000
|
|
2 2S 0.00000 0.00000 -0.18258 -0.02073 0.00000
|
|
3 3S 0.00000 0.00000 -1.81056 -0.17847 0.00000
|
|
4 4S 0.00000 0.00000 -0.01780 0.00529 0.00000
|
|
5 5S 0.00000 0.00000 1.95564 0.18350 0.00000
|
|
6 6PX 0.00000 0.13922 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.13922 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 -1.13600 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ -1.13600 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 -0.04556 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ -0.04556 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 1.38205 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 1.38205 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00066 0.08532 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.16920
|
|
21 10D+2 0.00000 0.00000 0.00115 0.14778 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 -0.04737 0.44214 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.88968
|
|
26 11D+2 0.00000 0.00000 -0.08205 0.76581 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12F 0 0.00279 0.00000 0.00000 0.00000 0.00000
|
|
29 12F+1 0.00000 0.00114 0.00000 0.00000 0.00000
|
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12F+2 0.00360 0.00000 0.00000 0.00000 0.00000
|
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00441 0.00000 0.00000 0.00000
|
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
(T2G)--V V (T2G)--V V (T2G)--V
|
|
Eigenvalues -- 0.59948 0.63881 0.63881 2.16162 2.17506
|
|
1 1 Cl 1S 0.00000 0.00000 0.00000 0.00130 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.01111 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.03619 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 -0.01120 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 -0.03143 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 0.14580 0.00000 0.61757 0.00000
|
|
19 10D+1 0.00000 0.00000 0.16836 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 1.23535
|
|
21 10D+2 0.00000 -0.08418 0.00000 1.06967 0.00000
|
|
22 10D-2 0.16920 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.77100 0.00000 -0.43696 0.00000
|
|
24 11D+1 0.00000 0.00000 0.89028 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 -0.87361
|
|
26 11D+2 0.00000 -0.44514 0.00000 -0.75685 0.00000
|
|
27 11D-2 0.88968 0.00000 0.00000 0.00000 0.00000
|
|
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
(T2G)--V V (T2G)--V V V
|
|
Eigenvalues -- 2.17506 2.21471 2.21471 2.32466 2.33197
|
|
1 1 Cl 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 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 -0.03033 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 -0.02112
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 -0.06322 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 -0.05083
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.08138 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.05953
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.02599 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.01755
|
|
18 10D 0 0.00000 1.06995 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 1.23547 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 -0.61773 0.00000 0.00000 0.00000
|
|
22 10D-2 1.23535 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 -0.75604 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 -0.87300 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.43650 0.00000 0.00000 0.00000
|
|
27 11D-2 -0.87361 0.00000 0.00000 0.00000 0.00000
|
|
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.61208
|
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12F-1 0.00000 0.00000 0.00000 0.61180 0.00000
|
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.79019
|
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 12F-3 0.00000 0.00000 0.00000 0.78982 0.00000
|
|
26 27 28 29 30
|
|
V V (A2U)--V V V
|
|
Eigenvalues -- 2.33197 2.35382 2.35382 2.38893 2.38893
|
|
1 1 Cl 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 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6PX -0.02112 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX -0.05083 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.05953 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.01755 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12F 0 0.00000 0.00000 0.00000 0.79057 0.00000
|
|
29 12F+1 0.24988 0.00000 0.00000 0.00000 0.96825
|
|
30 12F-1 0.00000 0.79057 0.00000 0.00000 0.00000
|
|
31 12F+2 0.00000 0.00000 0.00000 -0.61237 0.00000
|
|
32 12F-2 0.00000 0.00000 1.00000 0.00000 0.00000
|
|
33 12F+3 0.96778 0.00000 0.00000 0.00000 -0.25000
|
|
34 12F-3 0.00000 -0.61237 0.00000 0.00000 0.00000
|
|
31 32 33 34
|
|
V V V (A1G)--V
|
|
Eigenvalues -- 2.47878 2.52828 2.52828 4.46658
|
|
1 1 Cl 1S 0.00000 0.00000 0.00000 -0.01292
|
|
2 2S 0.00000 0.00000 0.00000 -2.64881
|
|
3 3S 0.00000 0.00000 0.00000 -3.41417
|
|
4 4S 0.00000 0.00000 0.00000 3.74236
|
|
5 5S 0.00000 0.00000 0.00000 1.40870
|
|
6 6PX 0.00000 0.63643 0.00000 0.00000
|
|
7 6PY 0.63794 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.63643 0.00000
|
|
9 7PX 0.00000 1.97926 0.00000 0.00000
|
|
10 7PY 1.97763 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 1.97926 0.00000
|
|
12 8PX 0.00000 -1.92622 0.00000 0.00000
|
|
13 8PY -1.92538 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 -1.92622 0.00000
|
|
15 9PX 0.00000 -0.72555 0.00000 0.00000
|
|
16 9PY -0.72372 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 -0.72555 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00174
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00301
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 -0.00221
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 -0.00383
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000
|
|
28 12F 0 0.00000 0.00000 0.01835 0.00000
|
|
29 12F+1 0.00000 0.00749 0.00000 0.00000
|
|
30 12F-1 0.02445 0.00000 0.00000 0.00000
|
|
31 12F+2 0.00000 0.00000 0.02369 0.00000
|
|
32 12F-2 0.00000 0.00000 0.00000 0.00000
|
|
33 12F+3 0.00000 0.02901 0.00000 0.00000
|
|
34 12F-3 0.03156 0.00000 0.00000 0.00000
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 Cl 1S 1.08539
|
|
2 2S -0.30019 1.05766
|
|
3 3S 0.05513 -0.20291 0.38722
|
|
4 4S -0.01614 0.05346 0.04670 0.01202
|
|
5 5S 0.03288 -0.12191 0.24540 0.03015 0.15557
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00010 -0.00037 0.00001 -0.00003 0.00001
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00017 -0.00063 0.00002 -0.00005 0.00001
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00013 -0.00048 0.00141 0.00019 0.00089
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00022 -0.00083 0.00244 0.00033 0.00155
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 6PX 1.01606
|
|
7 6PY 0.00000 1.01575
|
|
8 6PZ 0.00000 0.00000 1.01606
|
|
9 7PX -0.15002 0.00000 0.00000 0.30957
|
|
10 7PY 0.00000 -0.16348 0.00000 0.00000 0.34797
|
|
11 7PZ 0.00000 0.00000 -0.15002 0.00000 0.00000
|
|
12 8PX -0.01306 0.00000 0.00000 0.14560 0.00000
|
|
13 8PY 0.00000 -0.01116 0.00000 0.00000 0.15485
|
|
14 8PZ 0.00000 0.00000 -0.01306 0.00000 0.00000
|
|
15 9PX -0.08962 0.00000 0.00000 0.19427 0.00000
|
|
16 9PY 0.00000 -0.08004 0.00000 0.00000 0.18166
|
|
17 9PZ 0.00000 0.00000 -0.08962 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12F 0 0.00000 0.00000 0.00086 0.00000 0.00000
|
|
29 12F+1 0.00035 0.00000 0.00000 -0.00083 0.00000
|
|
30 12F-1 0.00000 0.00250 0.00000 0.00000 -0.00579
|
|
31 12F+2 0.00000 0.00000 0.00111 0.00000 0.00000
|
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 12F+3 0.00136 0.00000 0.00000 -0.00323 0.00000
|
|
34 12F-3 0.00000 0.00323 0.00000 0.00000 -0.00748
|
|
11 12 13 14 15
|
|
11 7PZ 0.30957
|
|
12 8PX 0.00000 0.07199
|
|
13 8PY 0.00000 0.00000 0.07295
|
|
14 8PZ 0.14560 0.00000 0.00000 0.07199
|
|
15 9PX 0.00000 0.09165 0.00000 0.00000 0.12193
|
|
16 9PY 0.00000 0.00000 0.08119 0.00000 0.00000
|
|
17 9PZ 0.19427 0.00000 0.00000 0.09165 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12F 0 -0.00204 0.00000 0.00000 -0.00097 0.00000
|
|
29 12F+1 0.00000 -0.00040 0.00000 0.00000 -0.00052
|
|
30 12F-1 0.00000 0.00000 -0.00259 0.00000 0.00000
|
|
31 12F+2 -0.00263 0.00000 0.00000 -0.00125 0.00000
|
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 12F+3 0.00000 -0.00153 0.00000 0.00000 -0.00203
|
|
34 12F-3 0.00000 0.00000 -0.00335 0.00000 0.00000
|
|
16 17 18 19 20
|
|
16 9PY 0.09487
|
|
17 9PZ 0.00000 0.12193
|
|
18 10D 0 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12F 0 0.00000 -0.00128 0.00000 0.00000 0.00000
|
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12F-1 -0.00303 0.00000 0.00000 0.00000 0.00000
|
|
31 12F+2 0.00000 -0.00165 0.00000 0.00000 0.00000
|
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 12F-3 -0.00391 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
21 10D+2 0.00000
|
|
22 10D-2 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00001
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
26 11D+2 0.00002
|
|
27 11D-2 0.00000 0.00000
|
|
28 12F 0 0.00000 0.00000 0.00001
|
|
29 12F+1 0.00000 0.00000 0.00000 0.00000
|
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00010
|
|
31 12F+2 0.00000 0.00000 0.00002 0.00000 0.00000
|
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00012
|
|
31 32 33 34
|
|
31 12F+2 0.00002
|
|
32 12F-2 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00000 0.00003
|
|
34 12F-3 0.00000 0.00000 0.00000 0.00016
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 Cl 1S 1.08539
|
|
2 2S -0.30019 1.05766
|
|
3 3S 0.05513 -0.20291 0.38722
|
|
4 4S -0.01614 0.05346 0.04670 0.01202
|
|
5 5S 0.03288 -0.12191 0.24540 0.03015 0.15557
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00010 -0.00037 0.00001 -0.00003 0.00001
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00017 -0.00063 0.00002 -0.00005 0.00001
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00013 -0.00048 0.00141 0.00019 0.00089
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00022 -0.00083 0.00244 0.00033 0.00155
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 6PX 1.01606
|
|
7 6PY 0.00000 0.94447
|
|
8 6PZ 0.00000 0.00000 1.01606
|
|
9 7PX -0.15002 0.00000 0.00000 0.30957
|
|
10 7PY 0.00000 -0.00600 0.00000 0.00000 0.00004
|
|
11 7PZ 0.00000 0.00000 -0.15002 0.00000 0.00000
|
|
12 8PX -0.01306 0.00000 0.00000 0.14560 0.00000
|
|
13 8PY 0.00000 0.05910 0.00000 0.00000 -0.00038
|
|
14 8PZ 0.00000 0.00000 -0.01306 0.00000 0.00000
|
|
15 9PX -0.08962 0.00000 0.00000 0.19427 0.00000
|
|
16 9PY 0.00000 0.00219 0.00000 0.00000 -0.00001
|
|
17 9PZ 0.00000 0.00000 -0.08962 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12F 0 0.00000 0.00000 0.00086 0.00000 0.00000
|
|
29 12F+1 0.00035 0.00000 0.00000 -0.00083 0.00000
|
|
30 12F-1 0.00000 -0.00012 0.00000 0.00000 0.00000
|
|
31 12F+2 0.00000 0.00000 0.00111 0.00000 0.00000
|
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 12F+3 0.00136 0.00000 0.00000 -0.00323 0.00000
|
|
34 12F-3 0.00000 -0.00016 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 7PZ 0.30957
|
|
12 8PX 0.00000 0.07199
|
|
13 8PY 0.00000 0.00000 0.00370
|
|
14 8PZ 0.14560 0.00000 0.00000 0.07199
|
|
15 9PX 0.00000 0.09165 0.00000 0.00000 0.12193
|
|
16 9PY 0.00000 0.00000 0.00014 0.00000 0.00000
|
|
17 9PZ 0.19427 0.00000 0.00000 0.09165 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12F 0 -0.00204 0.00000 0.00000 -0.00097 0.00000
|
|
29 12F+1 0.00000 -0.00040 0.00000 0.00000 -0.00052
|
|
30 12F-1 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
31 12F+2 -0.00263 0.00000 0.00000 -0.00125 0.00000
|
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 12F+3 0.00000 -0.00153 0.00000 0.00000 -0.00203
|
|
34 12F-3 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
16 17 18 19 20
|
|
16 9PY 0.00001
|
|
17 9PZ 0.00000 0.12193
|
|
18 10D 0 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12F 0 0.00000 -0.00128 0.00000 0.00000 0.00000
|
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12F+2 0.00000 -0.00165 0.00000 0.00000 0.00000
|
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
21 10D+2 0.00000
|
|
22 10D-2 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00001
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
26 11D+2 0.00002
|
|
27 11D-2 0.00000 0.00000
|
|
28 12F 0 0.00000 0.00000 0.00001
|
|
29 12F+1 0.00000 0.00000 0.00000 0.00000
|
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12F+2 0.00000 0.00000 0.00002 0.00000 0.00000
|
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 32 33 34
|
|
31 12F+2 0.00002
|
|
32 12F-2 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00000 0.00003
|
|
34 12F-3 0.00000 0.00000 0.00000 0.00000
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 Cl 1S 2.17079
|
|
2 2S -0.16421 2.11533
|
|
3 3S -0.00449 -0.06149 0.77444
|
|
4 4S -0.00468 0.07936 0.06453 0.02404
|
|
5 5S 0.00258 -0.06445 0.41969 0.03527 0.31115
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 6PX 2.03211
|
|
7 6PY 0.00000 1.96021
|
|
8 6PZ 0.00000 0.00000 2.03211
|
|
9 7PX -0.04656 0.00000 0.00000 0.61914
|
|
10 7PY 0.00000 -0.02630 0.00000 0.00000 0.34801
|
|
11 7PZ 0.00000 0.00000 -0.04656 0.00000 0.00000
|
|
12 8PX -0.01191 0.00000 0.00000 0.21526 0.00000
|
|
13 8PY 0.00000 0.02186 0.00000 0.00000 0.11419
|
|
14 8PZ 0.00000 0.00000 -0.01191 0.00000 0.00000
|
|
15 9PX -0.01016 0.00000 0.00000 0.27535 0.00000
|
|
16 9PY 0.00000 -0.00441 0.00000 0.00000 0.12873
|
|
17 9PZ 0.00000 0.00000 -0.01016 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 7PZ 0.61914
|
|
12 8PX 0.00000 0.14397
|
|
13 8PY 0.00000 0.00000 0.07665
|
|
14 8PZ 0.21526 0.00000 0.00000 0.14397
|
|
15 9PX 0.00000 0.05843 0.00000 0.00000 0.24386
|
|
16 9PY 0.00000 0.00000 0.02593 0.00000 0.00000
|
|
17 9PZ 0.27535 0.00000 0.00000 0.05843 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
16 9PY 0.09487
|
|
17 9PZ 0.00000 0.24386
|
|
18 10D 0 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
21 10D+2 0.00000
|
|
22 10D-2 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00001
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
26 11D+2 0.00003
|
|
27 11D-2 0.00000 0.00000
|
|
28 12F 0 0.00000 0.00000 0.00003
|
|
29 12F+1 0.00000 0.00000 0.00000 0.00000
|
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00010
|
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 32 33 34
|
|
31 12F+2 0.00004
|
|
32 12F-2 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00000 0.00007
|
|
34 12F-3 0.00000 0.00000 0.00000 0.00016
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 Cl 1S 1.99998 0.99999 0.99999 0.00000
|
|
2 2S 1.90454 0.95227 0.95227 0.00000
|
|
3 3S 1.19269 0.59634 0.59634 0.00000
|
|
4 4S 0.19851 0.09926 0.09926 0.00000
|
|
5 5S 0.70423 0.35212 0.35212 0.00000
|
|
6 6PX 1.96349 0.98174 0.98174 0.00000
|
|
7 6PY 1.95136 0.98076 0.97061 0.01015
|
|
8 6PZ 1.96349 0.98174 0.98174 0.00000
|
|
9 7PX 1.06320 0.53160 0.53160 0.00000
|
|
10 7PY 0.56463 0.56581 -0.00118 0.56699
|
|
11 7PZ 1.06320 0.53160 0.53160 0.00000
|
|
12 8PX 0.40576 0.20288 0.20288 0.00000
|
|
13 8PY 0.23862 0.20821 0.03041 0.17780
|
|
14 8PZ 0.40576 0.20288 0.20288 0.00000
|
|
15 9PX 0.56749 0.28374 0.28374 0.00000
|
|
16 9PY 0.24512 0.24496 0.00016 0.24479
|
|
17 9PZ 0.56749 0.28374 0.28374 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00001 0.00001 0.00001 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00003 0.00002 0.00002 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000
|
|
28 12F 0 0.00003 0.00001 0.00001 0.00000
|
|
29 12F+1 0.00000 0.00000 0.00000 0.00000
|
|
30 12F-1 0.00010 0.00010 0.00000 0.00010
|
|
31 12F+2 0.00004 0.00002 0.00002 0.00000
|
|
32 12F-2 0.00000 0.00000 0.00000 0.00000
|
|
33 12F+3 0.00007 0.00003 0.00003 0.00000
|
|
34 12F-3 0.00016 0.00016 0.00000 0.00016
|
|
Condensed to atoms (all electrons):
|
|
1
|
|
1 Cl 17.000000
|
|
Atomic-Atomic Spin Densities.
|
|
1
|
|
1 Cl 1.000000
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 Cl 0.000000 1.000000
|
|
Sum of Mulliken charges = 0.00000 1.00000
|
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
|
1 2
|
|
1 Cl 0.000000 1.000000
|
|
Electronic spatial extent (au): <R**2>= 27.5335
|
|
Charge= 0.0000 electrons
|
|
Dipole moment (field-independent basis, Debye):
|
|
X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000
|
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -13.0887 YY= -10.8561 ZZ= -13.0887
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -0.7442 YY= 1.4884 ZZ= -0.7442
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
|
XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000
|
|
XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
|
|
YYZ= 0.0000 XYZ= 0.0000
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|
XXXX= -14.9873 YYYY= -10.5889 ZZZZ= -14.9873 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -4.2621 XXZZ= -4.9958 YYZZ= -4.2621
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 0.000000000000D+00 E-N=-1.094363143689D+03 KE= 4.594819365402D+02
|
|
Symmetry AG KE= 3.240820391686D+02
|
|
Symmetry B1G KE= 2.978524599147D-37
|
|
Symmetry B2G KE= 1.020250765597D-53
|
|
Symmetry B3G KE= 2.978524599148D-37
|
|
Symmetry AU KE= 2.139730086802D-36
|
|
Symmetry B1U KE= 4.589810596180D+01
|
|
Symmetry B2U KE= 4.360368544808D+01
|
|
Symmetry B3U KE= 4.589810596180D+01
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 (A1G)--O -104.888242 137.136801
|
|
2 (A1G)--O -10.611315 21.798308
|
|
3 (T1U)--O -8.095816 20.665766
|
|
4 (T1U)--O -8.071999 20.665766
|
|
5 (T1U)--O -8.071999 20.606188
|
|
6 (A1G)--O -1.130773 3.105911
|
|
7 O -0.568589 2.283287
|
|
8 O -0.505678 2.283287
|
|
9 O -0.505678 2.391310
|
|
10 V 0.448000 1.317160
|
|
11 V 0.478920 1.401945
|
|
12 V 0.478920 1.401945
|
|
13 V 0.576199 2.412668
|
|
14 V 0.585317 1.396455
|
|
15 (T2G)--V 0.599483 1.383698
|
|
16 (T2G)--V 0.599483 1.383698
|
|
17 V 0.638813 1.382520
|
|
18 (T2G)--V 0.638813 1.382520
|
|
19 V 2.161618 4.168278
|
|
20 (T2G)--V 2.175063 4.169640
|
|
21 (T2G)--V 2.175063 4.169640
|
|
22 V 2.214714 4.170818
|
|
23 (T2G)--V 2.214714 4.170818
|
|
24 V 2.324659 3.190580
|
|
25 V 2.331970 3.183482
|
|
26 V 2.331970 3.183482
|
|
27 V 2.353819 3.177000
|
|
28 (A2U)--V 2.353819 3.177000
|
|
29 V 2.388929 3.177000
|
|
30 V 2.388929 3.177000
|
|
31 V 2.478783 8.618638
|
|
32 V 2.528278 8.589397
|
|
33 V 2.528278 8.589397
|
|
34 (A1G)--V 4.466579 14.080356
|
|
Total kinetic energy from orbitals= 4.618732469039D+02
|
|
Isotropic Fermi Contact Couplings
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
|
1 Cl(35) 0.00000 0.00000 0.00000 0.00000
|
|
--------------------------------------------------------
|
|
Center ---- Spin Dipole Couplings ----
|
|
3XX-RR 3YY-RR 3ZZ-RR
|
|
--------------------------------------------------------
|
|
1 Atom -2.778648 5.557296 -2.778648
|
|
--------------------------------------------------------
|
|
XY XZ YZ
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
--------------------------------------------------------
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
Anisotropic Spin Dipole Couplings in Principal Axis System
|
|
---------------------------------------------------------------------------------
|
|
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
|
|
|
Baa -2.7786 -145.428 -51.892 -48.510 0.0000 0.0000 1.0000
|
|
1 Cl(35) Bbb -2.7786 -145.428 -51.892 -48.510 1.0000 0.0000 0.0000
|
|
Bcc 5.5573 290.856 103.785 97.019 0.0000 1.0000 0.0000
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
|
|
No NMR shielding tensors so no spin-rotation constants.
|
|
Leave Link 601 at Wed Mar 27 11:21:24 2019, MaxMem= 33554432 cpu: 0.4
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
|
1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVTZ\Cl1(2)\LOOS\27-Mar-2019\
|
|
0\\#p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,2\Cl\\Version=ES64L-G0
|
|
9RevD.01\HF=-459.4798365\MP2=-459.6443754\MP3=-459.6655288\PUHF=-459.4
|
|
798365\PMP2-0=-459.6443754\MP4SDQ=-459.6664468\CCSD=-459.6660985\CCSD(
|
|
T)=-459.6717571\RMSD=8.108e-10\PG=OH [O(Cl1)]\\@
|
|
|
|
|
|
THE MORE POWERFUL THE METHOD, THE MORE CATASTROPHIC THE ERRORS.
|
|
-- M.D. KAMEN
|
|
Job cpu time: 0 days 0 hours 0 minutes 25.0 seconds.
|
|
File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1
|
|
Normal termination of Gaussian 09 at Wed Mar 27 11:21:24 2019.
|