2224 lines
137 KiB
Plaintext
2224 lines
137 KiB
Plaintext
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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/43350/Gau-34099.inp" -scrdir="/mnt/beegfs/tmpdir/43350/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 34100.
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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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5-Apr-2019
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******************************************
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-----------------------------------------------------------------
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#p ROCCSD(T,FreezeInnerNobleGasCore) aug-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=1,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
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4//1;
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5/5=2,38=5/2;
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8/5=-1,6=4,9=120000,10=3/1,4;
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9/5=7,14=2/13;
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6/7=3/1;
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99/5=1,9=1/99;
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Leave Link 1 at Fri Apr 5 14:17:29 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 = 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 Fri Apr 5 14:17:29 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 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 Fri Apr 5 14:17:30 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
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Standard basis: Aug-CC-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 64 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 S 1 bf 6 - 6 0.000000000000 0.000000000000 0.000000000000
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0.5910000000D-01 0.1000000000D+01
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Atom Cl1 Shell 7 P 6 bf 7 - 9 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 8 P 6 bf 10 - 12 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 9 P 1 bf 13 - 15 0.000000000000 0.000000000000 0.000000000000
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0.1022000000D+01 0.1000000000D+01
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Atom Cl1 Shell 10 P 1 bf 16 - 18 0.000000000000 0.000000000000 0.000000000000
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0.1301000000D+00 0.1000000000D+01
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Atom Cl1 Shell 11 P 1 bf 19 - 21 0.000000000000 0.000000000000 0.000000000000
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0.4190000000D-01 0.1000000000D+01
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Atom Cl1 Shell 12 D 1 bf 22 - 26 0.000000000000 0.000000000000 0.000000000000
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0.1046000000D+01 0.1000000000D+01
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Atom Cl1 Shell 13 D 1 bf 27 - 31 0.000000000000 0.000000000000 0.000000000000
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0.3440000000D+00 0.1000000000D+01
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Atom Cl1 Shell 14 D 1 bf 32 - 36 0.000000000000 0.000000000000 0.000000000000
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0.1350000000D+00 0.1000000000D+01
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Atom Cl1 Shell 15 F 1 bf 37 - 43 0.000000000000 0.000000000000 0.000000000000
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0.7060000000D+00 0.1000000000D+01
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Atom Cl1 Shell 16 F 1 bf 44 - 50 0.000000000000 0.000000000000 0.000000000000
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0.3120000000D+00 0.1000000000D+01
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There are 15 symmetry adapted cartesian basis functions of AG symmetry.
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There are 3 symmetry adapted cartesian basis functions of B1G symmetry.
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There are 3 symmetry adapted cartesian basis functions of B2G symmetry.
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There are 3 symmetry adapted cartesian basis functions of B3G symmetry.
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There are 2 symmetry adapted cartesian basis functions of AU symmetry.
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There are 11 symmetry adapted cartesian basis functions of B1U symmetry.
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There are 11 symmetry adapted cartesian basis functions of B2U symmetry.
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There are 11 symmetry adapted cartesian basis functions of B3U symmetry.
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There are 12 symmetry adapted basis functions of AG symmetry.
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There are 3 symmetry adapted basis functions of B1G symmetry.
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There are 3 symmetry adapted basis functions of B2G symmetry.
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There are 3 symmetry adapted basis functions of B3G symmetry.
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There are 2 symmetry adapted basis functions of AU symmetry.
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There are 9 symmetry adapted basis functions of B1U symmetry.
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There are 9 symmetry adapted basis functions of B2U symmetry.
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There are 9 symmetry adapted basis functions of B3U symmetry.
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50 basis functions, 114 primitive gaussians, 59 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 Fri Apr 5 14:17:30 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= 50 RedAO= T EigKep= 4.59D-02 NBF= 12 3 3 3 2 9 9 9
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NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 12 3 3 3 2 9 9 9
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Leave Link 302 at Fri Apr 5 14:17:30 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 Fri Apr 5 14:17:31 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 4.19D-02 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= -458.972742062376
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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 (A1G) (T1U) (T1U) (T1U) (EG) (EG) (T2G) (T2G)
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(T2G) (T1U) (T1U) (T1U) (EG) (T2G) (EG) (T2G)
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(T2G) (A1G) (A2U) (?A) (?A) (?A) (?A) (?A) (?A)
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(EG) (T2G) (T2G) (T2G) (EG) (T1U) (T1U) (T1U)
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(A2U) (?A) (?A) (?A) (?A) (?A) (?A) (A1G)
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Leave Link 401 at Fri Apr 5 14:17:32 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=2827471.
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IVT= 30549 IEndB= 30549 NGot= 33554432 MDV= 33302248
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LenX= 33302248 LenY= 33298326
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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= 1275 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= -459.458936346353
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DIIS: error= 8.11D-02 at cycle 1 NSaved= 1.
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NSaved= 1 IEnMin= 1 EnMin= -459.458936346353 IErMin= 1 ErrMin= 8.11D-02
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ErrMax= 8.11D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-01 BMatP= 1.24D-01
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IDIUse=3 WtCom= 1.89D-01 WtEn= 8.11D-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= 0.326 Goal= None Shift= 0.000
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GapD= 0.326 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
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Damping current iteration by 5.00D-01
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RMSDP=3.17D-03 MaxDP=8.13D-02 OVMax= 8.39D-02
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Cycle 2 Pass 1 IDiag 1:
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|
Density matrix breaks symmetry, PCut= 1.00D-07
|
||
|
Density has only Abelian symmetry.
|
||
|
E= -459.468890189439 Delta-E= -0.009953843087 Rises=F Damp=T
|
||
|
DIIS: error= 3.98D-02 at cycle 2 NSaved= 2.
|
||
|
NSaved= 2 IEnMin= 2 EnMin= -459.468890189439 IErMin= 2 ErrMin= 3.98D-02
|
||
|
ErrMax= 3.98D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.96D-02 BMatP= 1.24D-01
|
||
|
IDIUse=3 WtCom= 6.02D-01 WtEn= 3.98D-01
|
||
|
Coeff-Com: -0.893D+00 0.189D+01
|
||
|
Coeff-En: 0.000D+00 0.100D+01
|
||
|
Coeff: -0.537D+00 0.154D+01
|
||
|
Gap= 0.298 Goal= None Shift= 0.000
|
||
|
RMSDP=1.99D-03 MaxDP=4.82D-02 DE=-9.95D-03 OVMax= 9.99D-02
|
||
|
|
||
|
Cycle 3 Pass 1 IDiag 1:
|
||
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
||
|
Density has only Abelian symmetry.
|
||
|
E= -459.477469800207 Delta-E= -0.008579610768 Rises=F Damp=F
|
||
|
DIIS: error= 1.24D-02 at cycle 3 NSaved= 3.
|
||
|
NSaved= 3 IEnMin= 3 EnMin= -459.477469800207 IErMin= 3 ErrMin= 1.24D-02
|
||
|
ErrMax= 1.24D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-03 BMatP= 2.96D-02
|
||
|
IDIUse=3 WtCom= 8.76D-01 WtEn= 1.24D-01
|
||
|
Coeff-Com: -0.399D+00 0.801D+00 0.597D+00
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: -0.349D+00 0.702D+00 0.647D+00
|
||
|
Gap= 0.309 Goal= None Shift= 0.000
|
||
|
RMSDP=1.25D-03 MaxDP=4.35D-02 DE=-8.58D-03 OVMax= 6.32D-02
|
||
|
|
||
|
Cycle 4 Pass 1 IDiag 1:
|
||
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
||
|
Density has only Abelian symmetry.
|
||
|
E= -459.480093748882 Delta-E= -0.002623948675 Rises=F Damp=F
|
||
|
DIIS: error= 2.19D-03 at cycle 4 NSaved= 4.
|
||
|
NSaved= 4 IEnMin= 4 EnMin= -459.480093748882 IErMin= 4 ErrMin= 2.19D-03
|
||
|
ErrMax= 2.19D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.11D-05 BMatP= 1.42D-03
|
||
|
IDIUse=3 WtCom= 9.78D-01 WtEn= 2.19D-02
|
||
|
Coeff-Com: -0.102D+00 0.200D+00 0.176D-01 0.884D+00
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: -0.993D-01 0.195D+00 0.172D-01 0.887D+00
|
||
|
Gap= 0.307 Goal= None Shift= 0.000
|
||
|
RMSDP=2.25D-04 MaxDP=1.03D-02 DE=-2.62D-03 OVMax= 7.32D-03
|
||
|
|
||
|
Cycle 5 Pass 1 IDiag 1:
|
||
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
||
|
Density has only Abelian symmetry.
|
||
|
E= -459.480177522436 Delta-E= -0.000083773554 Rises=F Damp=F
|
||
|
DIIS: error= 1.10D-03 at cycle 5 NSaved= 5.
|
||
|
NSaved= 5 IEnMin= 5 EnMin= -459.480177522436 IErMin= 5 ErrMin= 1.10D-03
|
||
|
ErrMax= 1.10D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-05 BMatP= 7.11D-05
|
||
|
IDIUse=3 WtCom= 9.89D-01 WtEn= 1.10D-02
|
||
|
Coeff-Com: -0.136D-01 0.270D-01-0.519D-01-0.183D+00 0.122D+01
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: -0.135D-01 0.267D-01-0.514D-01-0.181D+00 0.122D+01
|
||
|
Gap= 0.307 Goal= None Shift= 0.000
|
||
|
RMSDP=1.01D-04 MaxDP=3.28D-03 DE=-8.38D-05 OVMax= 5.82D-03
|
||
|
|
||
|
Cycle 6 Pass 1 IDiag 1:
|
||
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
||
|
Density has only Abelian symmetry.
|
||
|
E= -459.480198148049 Delta-E= -0.000020625613 Rises=F Damp=F
|
||
|
DIIS: error= 1.09D-04 at cycle 6 NSaved= 6.
|
||
|
NSaved= 6 IEnMin= 6 EnMin= -459.480198148049 IErMin= 6 ErrMin= 1.09D-04
|
||
|
ErrMax= 1.09D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-07 BMatP= 1.12D-05
|
||
|
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.09D-03
|
||
|
Coeff-Com: -0.619D-02 0.125D-01 0.131D-01-0.296D-01-0.111D+00 0.112D+01
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: -0.618D-02 0.124D-01 0.131D-01-0.295D-01-0.111D+00 0.112D+01
|
||
|
Gap= 0.307 Goal= None Shift= 0.000
|
||
|
RMSDP=1.23D-05 MaxDP=3.93D-04 DE=-2.06D-05 OVMax= 3.84D-04
|
||
|
|
||
|
Cycle 7 Pass 1 IDiag 1:
|
||
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
||
|
Density has only Abelian symmetry.
|
||
|
E= -459.480198351193 Delta-E= -0.000000203144 Rises=F Damp=F
|
||
|
DIIS: error= 6.74D-05 at cycle 7 NSaved= 7.
|
||
|
NSaved= 7 IEnMin= 7 EnMin= -459.480198351193 IErMin= 7 ErrMin= 6.74D-05
|
||
|
ErrMax= 6.74D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.10D-08 BMatP= 2.15D-07
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.489D-04 0.469D-04-0.144D-02-0.878D-02-0.359D-01 0.156D+00
|
||
|
Coeff-Com: 0.890D+00
|
||
|
Coeff: 0.489D-04 0.469D-04-0.144D-02-0.878D-02-0.359D-01 0.156D+00
|
||
|
Coeff: 0.890D+00
|
||
|
Gap= 0.307 Goal= None Shift= 0.000
|
||
|
RMSDP=7.07D-06 MaxDP=2.35D-04 DE=-2.03D-07 OVMax= 4.03D-04
|
||
|
|
||
|
Cycle 8 Pass 1 IDiag 1:
|
||
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
||
|
Density has only Abelian symmetry.
|
||
|
E= -459.480198431019 Delta-E= -0.000000079826 Rises=F Damp=F
|
||
|
DIIS: error= 1.48D-06 at cycle 8 NSaved= 8.
|
||
|
NSaved= 8 IEnMin= 8 EnMin= -459.480198431019 IErMin= 8 ErrMin= 1.48D-06
|
||
|
ErrMax= 1.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.16D-11 BMatP= 4.10D-08
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.297D-04 0.280D-04 0.909D-04 0.195D-02 0.878D-02-0.531D-01
|
||
|
Coeff-Com: -0.127D+00 0.117D+01
|
||
|
Coeff: -0.297D-04 0.280D-04 0.909D-04 0.195D-02 0.878D-02-0.531D-01
|
||
|
Coeff: -0.127D+00 0.117D+01
|
||
|
Gap= 0.307 Goal= None Shift= 0.000
|
||
|
RMSDP=2.82D-07 MaxDP=5.73D-06 DE=-7.98D-08 OVMax= 5.84D-06
|
||
|
|
||
|
Cycle 9 Pass 1 IDiag 1:
|
||
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
||
|
Density has only Abelian symmetry.
|
||
|
E= -459.480198431098 Delta-E= -0.000000000080 Rises=F Damp=F
|
||
|
DIIS: error= 2.65D-07 at cycle 9 NSaved= 9.
|
||
|
NSaved= 9 IEnMin= 9 EnMin= -459.480198431098 IErMin= 9 ErrMin= 2.65D-07
|
||
|
ErrMax= 2.65D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.76D-13 BMatP= 6.16D-11
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.175D-05 0.570D-05 0.122D-05-0.124D-03-0.606D-03 0.379D-02
|
||
|
Coeff-Com: 0.314D-02-0.126D+00 0.112D+01
|
||
|
Coeff: -0.175D-05 0.570D-05 0.122D-05-0.124D-03-0.606D-03 0.379D-02
|
||
|
Coeff: 0.314D-02-0.126D+00 0.112D+01
|
||
|
Gap= 0.307 Goal= None Shift= 0.000
|
||
|
RMSDP=2.95D-08 MaxDP=7.61D-07 DE=-7.96D-11 OVMax= 1.40D-06
|
||
|
|
||
|
Cycle 10 Pass 1 IDiag 1:
|
||
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
||
|
Density has only Abelian symmetry.
|
||
|
E= -459.480198431100 Delta-E= -0.000000000002 Rises=F Damp=F
|
||
|
DIIS: error= 2.68D-08 at cycle 10 NSaved= 10.
|
||
|
NSaved=10 IEnMin=10 EnMin= -459.480198431100 IErMin=10 ErrMin= 2.68D-08
|
||
|
ErrMax= 2.68D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.70D-15 BMatP= 7.76D-13
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.215D-06 0.197D-06-0.934D-06 0.968D-05 0.717D-04-0.428D-03
|
||
|
Coeff-Com: -0.195D-03 0.164D-01-0.199D+00 0.118D+01
|
||
|
Coeff: -0.215D-06 0.197D-06-0.934D-06 0.968D-05 0.717D-04-0.428D-03
|
||
|
Coeff: -0.195D-03 0.164D-01-0.199D+00 0.118D+01
|
||
|
Gap= 0.307 Goal= None Shift= 0.000
|
||
|
RMSDP=3.11D-09 MaxDP=8.71D-08 DE=-1.76D-12 OVMax= 1.48D-07
|
||
|
|
||
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
||
|
Density has only Abelian symmetry.
|
||
|
SCF Done: E(ROHF) = -459.480198431 A.U. after 10 cycles
|
||
|
NFock= 10 Conv=0.31D-08 -V/T= 2.0000
|
||
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
||
|
<L.S>= 0.000000000000E+00
|
||
|
KE= 4.594648096864D+02 PE=-1.094313873356D+03 EE= 1.753688652380D+02
|
||
|
Annihilation of the first spin contaminant:
|
||
|
S**2 before annihilation 0.7500, after 0.7500
|
||
|
Leave Link 502 at Fri Apr 5 14:17:36 2019, MaxMem= 33554432 cpu: 0.6
|
||
|
(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= 4.19D-02 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 5.24D-06
|
||
|
Largest core mixing into a valence orbital is 2.20D-06
|
||
|
Largest valence mixing into a core orbital is 5.46D-06
|
||
|
Largest core mixing into a valence orbital is 2.36D-06
|
||
|
Range of M.O.s used for correlation: 2 50
|
||
|
NBasis= 50 NAE= 9 NBE= 8 NFC= 1 NFV= 0
|
||
|
NROrb= 49 NOA= 8 NOB= 7 NVA= 41 NVB= 42
|
||
|
Singles contribution to E2= -0.3679765211D-02
|
||
|
Leave Link 801 at Fri Apr 5 14:17:36 2019, MaxMem= 33554432 cpu: 0.4
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
||
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
||
|
Semi-Direct transformation.
|
||
|
ModeAB= 2 MOrb= 8 LenV= 33268254
|
||
|
LASXX= 52734 LTotXX= 52734 LenRXX= 52734
|
||
|
LTotAB= 58912 MaxLAS= 693840 LenRXY= 693840
|
||
|
NonZer= 752640 LenScr= 1572864 LnRSAI= 0
|
||
|
LnScr1= 0 LExtra= 0 Total= 2319438
|
||
|
MaxDsk= -1 SrtSym= F ITran= 4
|
||
|
DoSDTr: NPSUse= 1
|
||
|
JobTyp=1 Pass 1: I= 1 to 8.
|
||
|
(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= 7 LenV= 33268254
|
||
|
LASXX= 46975 LTotXX= 46975 LenRXX= 607110
|
||
|
LTotAB= 36348 MaxLAS= 607110 LenRXY= 36348
|
||
|
NonZer= 658560 LenScr= 1441792 LnRSAI= 0
|
||
|
LnScr1= 0 LExtra= 0 Total= 2085250
|
||
|
MaxDsk= -1 SrtSym= F ITran= 4
|
||
|
DoSDTr: NPSUse= 1
|
||
|
JobTyp=2 Pass 1: I= 1 to 7.
|
||
|
(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 = 0.9748775594D-02 E2= -0.3042751602D-01
|
||
|
alpha-beta T2 = 0.4487292244D-01 E2= -0.1500709107D+00
|
||
|
beta-beta T2 = 0.4909378021D-02 E2= -0.1729913980D-01
|
||
|
ANorm= 0.1030336371D+01
|
||
|
E2 = -0.2014773318D+00 EUMP2 = -0.45968167576288D+03
|
||
|
(S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00
|
||
|
E(PUHF)= -0.45948019843D+03 E(PMP2)= -0.45968167576D+03
|
||
|
Leave Link 804 at Fri Apr 5 14:17:38 2019, MaxMem= 33554432 cpu: 1.3
|
||
|
(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=2763196.
|
||
|
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= 1275 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= 162
|
||
|
NAB= 56 NAA= 28 NBB= 21.
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 162
|
||
|
NAB= 56 NAA= 28 NBB= 21.
|
||
|
MP4(R+Q)= 0.23913015D-01
|
||
|
Maximum subspace dimension= 5
|
||
|
Norm of the A-vectors is 3.3331750D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.1971485174
|
||
|
E3= -0.19516753D-01 EROMP3= -0.45970119252D+03
|
||
|
E4(SDQ)= -0.53753033D-03 ROMP4(SDQ)= -0.45970173005D+03
|
||
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
||
|
DE(Corr)= -0.19705079 E(Corr)= -459.67724923
|
||
|
NORM(A)= 0.10286331D+01
|
||
|
Iteration Nr. 2
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 162
|
||
|
NAB= 56 NAA= 28 NBB= 21.
|
||
|
Norm of the A-vectors is 1.7734443D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.2012793419
|
||
|
DE(Corr)= -0.21617727 E(CORR)= -459.69637570 Delta=-1.91D-02
|
||
|
NORM(A)= 0.10301050D+01
|
||
|
Iteration Nr. 3
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 162
|
||
|
NAB= 56 NAA= 28 NBB= 21.
|
||
|
Norm of the A-vectors is 1.4700957D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.2212269296
|
||
|
DE(Corr)= -0.21699923 E(CORR)= -459.69719766 Delta=-8.22D-04
|
||
|
NORM(A)= 0.10384215D+01
|
||
|
Iteration Nr. 4
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 162
|
||
|
NAB= 56 NAA= 28 NBB= 21.
|
||
|
Norm of the A-vectors is 1.0158706D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.2194903712
|
||
|
DE(Corr)= -0.22103206 E(CORR)= -459.70123049 Delta=-4.03D-03
|
||
|
NORM(A)= 0.10377831D+01
|
||
|
Iteration Nr. 5
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 162
|
||
|
NAB= 56 NAA= 28 NBB= 21.
|
||
|
Norm of the A-vectors is 1.2568964D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.2208778487
|
||
|
DE(Corr)= -0.22080287 E(CORR)= -459.70100131 Delta= 2.29D-04
|
||
|
NORM(A)= 0.10384610D+01
|
||
|
Iteration Nr. 6
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 162
|
||
|
NAB= 56 NAA= 28 NBB= 21.
|
||
|
Norm of the A-vectors is 2.2076611D-03 conv= 1.00D-05.
|
||
|
RLE energy= -0.2211437620
|
||
|
DE(Corr)= -0.22108924 E(CORR)= -459.70128767 Delta=-2.86D-04
|
||
|
NORM(A)= 0.10385890D+01
|
||
|
Iteration Nr. 7
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 162
|
||
|
NAB= 56 NAA= 28 NBB= 21.
|
||
|
Norm of the A-vectors is 2.3130198D-04 conv= 1.00D-05.
|
||
|
RLE energy= -0.2211428728
|
||
|
DE(Corr)= -0.22114415 E(CORR)= -459.70134258 Delta=-5.49D-05
|
||
|
NORM(A)= 0.10385890D+01
|
||
|
Iteration Nr. 8
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 162
|
||
|
NAB= 56 NAA= 28 NBB= 21.
|
||
|
Norm of the A-vectors is 7.4956670D-05 conv= 1.00D-05.
|
||
|
RLE energy= -0.2211439957
|
||
|
DE(Corr)= -0.22114370 E(CORR)= -459.70134213 Delta= 4.52D-07
|
||
|
NORM(A)= 0.10385897D+01
|
||
|
Iteration Nr. 9
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 162
|
||
|
NAB= 56 NAA= 28 NBB= 21.
|
||
|
Norm of the A-vectors is 2.4678742D-05 conv= 1.00D-05.
|
||
|
RLE energy= -0.2211440964
|
||
|
DE(Corr)= -0.22114406 E(CORR)= -459.70134249 Delta=-3.68D-07
|
||
|
NORM(A)= 0.10385899D+01
|
||
|
Iteration Nr. 10
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 162
|
||
|
NAB= 56 NAA= 28 NBB= 21.
|
||
|
Norm of the A-vectors is 5.6386704D-06 conv= 1.00D-05.
|
||
|
RLE energy= -0.2211441250
|
||
|
DE(Corr)= -0.22114414 E(CORR)= -459.70134257 Delta=-7.84D-08
|
||
|
NORM(A)= 0.10385898D+01
|
||
|
CI/CC converged in 10 iterations to DelEn=-7.84D-08 Conv= 1.00D-07 ErrA1= 5.64D-06 Conv= 1.00D-05
|
||
|
Largest amplitude= 3.74D-02
|
||
|
Time for triples= 155.38 seconds.
|
||
|
T4(CCSD)= -0.69523485D-02
|
||
|
T5(CCSD)= -0.23591127D-04
|
||
|
CCSD(T)= -0.45970831851D+03
|
||
|
Discarding MO integrals.
|
||
|
Leave Link 913 at Fri Apr 5 14:36:35 2019, MaxMem= 33554432 cpu: 161.8
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
||
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
||
|
|
||
|
**********************************************************************
|
||
|
|
||
|
Population analysis using the SCF density.
|
||
|
|
||
|
**********************************************************************
|
||
|
|
||
|
Orbital symmetries:
|
||
|
Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (?A) (?A)
|
||
|
(?A)
|
||
|
Virtual (?A) (?A) (?A) (?B) (?B) (T2G) (T2G) (?B) (T2G)
|
||
|
(?A) (?A) (?A) (?B) (T2G) (T2G) (?B) (T2G) (?B)
|
||
|
(?A) (?A) (?A) (A2U) (?A) (?A) (?A) (?B) (T2G)
|
||
|
(T2G) (T2G) (?B) (T1U) (T1U) (T1U) (?A) (?A) (?A)
|
||
|
(A2U) (?A) (?A) (?A) (A1G)
|
||
|
Unable to determine electronic state: an orbital has unidentified symmetry.
|
||
|
Alpha occ. eigenvalues -- -104.89107 -10.61355 -8.09810 -8.07425 -8.07425
|
||
|
Alpha occ. eigenvalues -- -1.13214 -0.56988 -0.50691 -0.50691
|
||
|
Alpha virt. eigenvalues -- 0.10654 0.11424 0.11424 0.12194 0.31596
|
||
|
Alpha virt. eigenvalues -- 0.32359 0.32359 0.34195 0.34195 0.58758
|
||
|
Alpha virt. eigenvalues -- 0.61785 0.61785 0.85557 0.86929 0.86929
|
||
|
Alpha virt. eigenvalues -- 0.88895 0.90460 0.90460 1.14157 1.14567
|
||
|
Alpha virt. eigenvalues -- 1.14567 1.15809 1.15809 1.17821 1.17821
|
||
|
Alpha virt. eigenvalues -- 2.44213 2.45456 2.45456 2.49187 2.49187
|
||
|
Alpha virt. eigenvalues -- 2.59045 2.63916 2.63916 2.97872 2.98544
|
||
|
Alpha virt. eigenvalues -- 2.98544 3.00568 3.00568 3.03878 3.03878
|
||
|
Alpha virt. eigenvalues -- 5.00276
|
||
|
Molecular Orbital Coefficients:
|
||
|
1 2 3 4 5
|
||
|
(A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O
|
||
|
Eigenvalues -- -104.89107 -10.61355 -8.09810 -8.07425 -8.07425
|
||
|
1 1 Cl 1S 0.99954 -0.28123 0.00000 0.00000 0.00000
|
||
|
2 2S 0.00193 0.97884 0.00000 0.00000 0.00000
|
||
|
3 3S 0.00016 -0.00795 0.00000 0.00000 0.00000
|
||
|
4 4S -0.00039 0.07927 0.00000 0.00000 0.00000
|
||
|
5 5S -0.00008 0.00332 0.00000 0.00000 0.00000
|
||
|
6 6S 0.00002 -0.00069 0.00000 0.00000 0.00000
|
||
|
7 7PX 0.00000 0.00000 0.97360 0.00000 0.00000
|
||
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.97179
|
||
|
9 7PZ 0.00000 0.00000 0.00000 0.97360 0.00000
|
||
|
10 8PX 0.00000 0.00000 -0.00539 0.00000 0.00000
|
||
|
11 8PY 0.00000 0.00000 0.00000 0.00000 -0.00675
|
||
|
12 8PZ 0.00000 0.00000 0.00000 -0.00539 0.00000
|
||
|
13 9PX 0.00000 0.00000 0.05701 0.00000 0.00000
|
||
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.06102
|
||
|
15 9PZ 0.00000 0.00000 0.00000 0.05701 0.00000
|
||
|
16 10PX 0.00000 0.00000 0.00222 0.00000 0.00000
|
||
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00321
|
||
|
18 10PZ 0.00000 0.00000 0.00000 0.00222 0.00000
|
||
|
19 11PX 0.00000 0.00000 -0.00065 0.00000 0.00000
|
||
|
20 11PY 0.00000 0.00000 0.00000 0.00000 -0.00091
|
||
|
21 11PZ 0.00000 0.00000 0.00000 -0.00065 0.00000
|
||
|
22 12D 0 -0.00001 -0.00040 0.00000 0.00000 0.00000
|
||
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 12D+2 -0.00001 -0.00069 0.00000 0.00000 0.00000
|
||
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 13D 0 0.00000 0.00033 0.00000 0.00000 0.00000
|
||
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 13D+2 0.00000 0.00057 0.00000 0.00000 0.00000
|
||
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 0.00000 -0.00011 0.00000 0.00000 0.00000
|
||
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 14D+2 0.00000 -0.00019 0.00000 0.00000 0.00000
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15F 0 0.00000 0.00000 0.00000 -0.00017 0.00000
|
||
|
38 15F+1 0.00000 0.00000 -0.00007 0.00000 0.00000
|
||
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 -0.00021
|
||
|
40 15F+2 0.00000 0.00000 0.00000 -0.00022 0.00000
|
||
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 15F+3 0.00000 0.00000 -0.00027 0.00000 0.00000
|
||
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 -0.00028
|
||
|
44 16F 0 0.00000 0.00000 0.00000 0.00011 0.00000
|
||
|
45 16F+1 0.00000 0.00000 0.00005 0.00000 0.00000
|
||
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00014
|
||
|
47 16F+2 0.00000 0.00000 0.00000 0.00015 0.00000
|
||
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00000 0.00018 0.00000 0.00000
|
||
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00018
|
||
|
6 7 8 9 10
|
||
|
(A1G)--O O O O V
|
||
|
Eigenvalues -- -1.13214 -0.56988 -0.50691 -0.50691 0.10654
|
||
|
1 1 Cl 1S 0.08518 0.00000 0.00000 0.00000 0.00000
|
||
|
2 2S -0.31373 0.00000 0.00000 0.00000 0.00000
|
||
|
3 3S 0.62515 0.00000 0.00000 0.00000 0.00000
|
||
|
4 4S 0.07552 0.00000 0.00000 0.00000 0.00000
|
||
|
5 5S 0.38817 0.00000 0.00000 0.00000 0.00000
|
||
|
6 6S 0.00463 0.00000 0.00000 0.00000 0.00000
|
||
|
7 7PX 0.00000 -0.26052 0.00000 0.00000 0.00000
|
||
|
8 7PY 0.00000 0.00000 0.00000 -0.26695 0.06169
|
||
|
9 7PZ 0.00000 0.00000 -0.26052 0.00000 0.00000
|
||
|
10 8PX 0.00000 0.56055 0.00000 0.00000 0.00000
|
||
|
11 8PY 0.00000 0.00000 0.00000 0.59080 -0.01437
|
||
|
12 8PZ 0.00000 0.00000 0.56055 0.00000 0.00000
|
||
|
13 9PX 0.00000 0.26085 0.00000 0.00000 0.00000
|
||
|
14 9PY 0.00000 0.00000 0.00000 0.26299 -0.08909
|
||
|
15 9PZ 0.00000 0.00000 0.26085 0.00000 0.00000
|
||
|
16 10PX 0.00000 0.33803 0.00000 0.00000 0.00000
|
||
|
17 10PY 0.00000 0.00000 0.00000 0.30565 -0.53961
|
||
|
18 10PZ 0.00000 0.00000 0.33803 0.00000 0.00000
|
||
|
19 11PX 0.00000 0.01432 0.00000 0.00000 0.00000
|
||
|
20 11PY 0.00000 0.00000 0.00000 0.00256 1.27820
|
||
|
21 11PZ 0.00000 0.00000 0.01432 0.00000 0.00000
|
||
|
22 12D 0 0.00039 0.00000 0.00000 0.00000 0.00000
|
||
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 12D+2 0.00067 0.00000 0.00000 0.00000 0.00000
|
||
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 13D 0 0.00106 0.00000 0.00000 0.00000 0.00000
|
||
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 13D+2 0.00183 0.00000 0.00000 0.00000 0.00000
|
||
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 0.00186 0.00000 0.00000 0.00000 0.00000
|
||
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 14D+2 0.00323 0.00000 0.00000 0.00000 0.00000
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15F 0 0.00000 0.00000 -0.00258 0.00000 0.00000
|
||
|
38 15F+1 0.00000 -0.00105 0.00000 0.00000 0.00000
|
||
|
39 15F-1 0.00000 0.00000 0.00000 -0.00723 0.00166
|
||
|
40 15F+2 0.00000 0.00000 -0.00333 0.00000 0.00000
|
||
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 15F+3 0.00000 -0.00408 0.00000 0.00000 0.00000
|
||
|
43 15F-3 0.00000 0.00000 0.00000 -0.00934 0.00214
|
||
|
44 16F 0 0.00000 0.00000 -0.00234 0.00000 0.00000
|
||
|
45 16F+1 0.00000 -0.00095 0.00000 0.00000 0.00000
|
||
|
46 16F-1 0.00000 0.00000 0.00000 -0.00571 -0.00093
|
||
|
47 16F+2 0.00000 0.00000 -0.00302 0.00000 0.00000
|
||
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 -0.00370 0.00000 0.00000 0.00000
|
||
|
50 16F-3 0.00000 0.00000 0.00000 -0.00737 -0.00120
|
||
|
11 12 13 14 15
|
||
|
V V V V (T2G)--V
|
||
|
Eigenvalues -- 0.11424 0.11424 0.12194 0.31596 0.32359
|
||
|
1 1 Cl 1S 0.00000 0.00000 -0.01799 0.00012 0.00000
|
||
|
2 2S 0.00000 0.00000 0.16244 0.00902 0.00000
|
||
|
3 3S 0.00000 0.00000 0.01526 0.01873 0.00000
|
||
|
4 4S 0.00000 0.00000 -0.05749 -0.00138 0.00000
|
||
|
5 5S 0.00000 0.00000 -1.27895 -0.07023 0.00000
|
||
|
6 6S 0.00000 0.00000 1.76896 0.06119 0.00000
|
||
|
7 7PX 0.00000 0.06763 0.00000 0.00000 0.00000
|
||
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PZ 0.06763 0.00000 0.00000 0.00000 0.00000
|
||
|
10 8PX 0.00000 -0.01809 0.00000 0.00000 0.00000
|
||
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PZ -0.01809 0.00000 0.00000 0.00000 0.00000
|
||
|
13 9PX 0.00000 -0.09755 0.00000 0.00000 0.00000
|
||
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PZ -0.09755 0.00000 0.00000 0.00000 0.00000
|
||
|
16 10PX 0.00000 -0.55944 0.00000 0.00000 0.00000
|
||
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10PZ -0.55944 0.00000 0.00000 0.00000 0.00000
|
||
|
19 11PX 0.00000 1.28283 0.00000 0.00000 0.00000
|
||
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 11PZ 1.28283 0.00000 0.00000 0.00000 0.00000
|
||
|
22 12D 0 0.00000 0.00000 0.00038 0.07289 0.00000
|
||
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 12D+2 0.00000 0.00000 0.00065 0.12624 0.00000
|
||
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.14573
|
||
|
27 13D 0 0.00000 0.00000 0.00518 -0.02476 0.00000
|
||
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 13D+2 0.00000 0.00000 0.00897 -0.04288 0.00000
|
||
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 -0.05338
|
||
|
32 14D 0 0.00000 0.00000 -0.01741 0.49813 0.00000
|
||
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 14D+2 0.00000 0.00000 -0.03015 0.86279 0.00000
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.99953
|
||
|
37 15F 0 0.00137 0.00000 0.00000 0.00000 0.00000
|
||
|
38 15F+1 0.00000 0.00056 0.00000 0.00000 0.00000
|
||
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 15F+2 0.00177 0.00000 0.00000 0.00000 0.00000
|
||
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 15F+3 0.00000 0.00217 0.00000 0.00000 0.00000
|
||
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 16F 0 -0.00076 0.00000 0.00000 0.00000 0.00000
|
||
|
45 16F+1 0.00000 -0.00031 0.00000 0.00000 0.00000
|
||
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 16F+2 -0.00098 0.00000 0.00000 0.00000 0.00000
|
||
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 -0.00120 0.00000 0.00000 0.00000
|
||
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 17 18 19 20
|
||
|
(T2G)--V V (T2G)--V V V
|
||
|
Eigenvalues -- 0.32359 0.34195 0.34195 0.58758 0.61785
|
||
|
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 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 7PY 0.00000 0.00000 0.00000 0.13474 0.00000
|
||
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.14065
|
||
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 8PY 0.00000 0.00000 0.00000 -1.25551 0.00000
|
||
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 -1.26740
|
||
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 9PY 0.00000 0.00000 0.00000 -0.04119 0.00000
|
||
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 -0.04900
|
||
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 10PY 0.00000 0.00000 0.00000 1.95539 0.00000
|
||
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 1.94433
|
||
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 11PY 0.00000 0.00000 0.00000 -0.79604 0.00000
|
||
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 -0.78892
|
||
|
22 12D 0 0.00000 0.12664 0.00000 0.00000 0.00000
|
||
|
23 12D+1 0.00000 0.00000 0.14623 0.00000 0.00000
|
||
|
24 12D-1 0.14573 0.00000 0.00000 0.00000 0.00000
|
||
|
25 12D+2 0.00000 -0.07311 0.00000 0.00000 0.00000
|
||
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 13D 0 0.00000 -0.05177 0.00000 0.00000 0.00000
|
||
|
28 13D+1 0.00000 0.00000 -0.05978 0.00000 0.00000
|
||
|
29 13D-1 -0.05338 0.00000 0.00000 0.00000 0.00000
|
||
|
30 13D+2 0.00000 0.02989 0.00000 0.00000 0.00000
|
||
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 0.00000 0.86951 0.00000 0.00000 0.00000
|
||
|
33 14D+1 0.00000 0.00000 1.00402 0.00000 0.00000
|
||
|
34 14D-1 0.99953 0.00000 0.00000 0.00000 0.00000
|
||
|
35 14D+2 0.00000 -0.50201 0.00000 0.00000 0.00000
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00614
|
||
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 15F-1 0.00000 0.00000 0.00000 0.00743 0.00000
|
||
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00792
|
||
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 15F-3 0.00000 0.00000 0.00000 0.00960 0.00000
|
||
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 -0.01065
|
||
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 16F-1 0.00000 0.00000 0.00000 -0.01241 0.00000
|
||
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 -0.01375
|
||
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 16F-3 0.00000 0.00000 0.00000 -0.01602 0.00000
|
||
|
21 22 23 24 25
|
||
|
V V (T2G)--V (T2G)--V V
|
||
|
Eigenvalues -- 0.61785 0.85557 0.86929 0.86929 0.88895
|
||
|
1 1 Cl 1S 0.00000 -0.00104 0.00000 0.00000 -0.11169
|
||
|
2 2S 0.00000 -0.00953 0.00000 0.00000 -0.25390
|
||
|
3 3S 0.00000 -0.02936 0.00000 0.00000 -2.20716
|
||
|
4 4S 0.00000 0.00792 0.00000 0.00000 -0.13719
|
||
|
5 5S 0.00000 0.04818 0.00000 0.00000 3.50614
|
||
|
6 6S 0.00000 -0.03176 0.00000 0.00000 -1.43629
|
||
|
7 7PX 0.14065 0.00000 0.00000 0.00000 0.00000
|
||
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 8PX -1.26740 0.00000 0.00000 0.00000 0.00000
|
||
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 9PX -0.04900 0.00000 0.00000 0.00000 0.00000
|
||
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 10PX 1.94433 0.00000 0.00000 0.00000 0.00000
|
||
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 11PX -0.78892 0.00000 0.00000 0.00000 0.00000
|
||
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 12D 0 0.00000 0.10651 0.00000 0.00000 0.00929
|
||
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 12D-1 0.00000 0.00000 0.21243 0.00000 0.00000
|
||
|
25 12D+2 0.00000 0.18447 0.00000 0.00000 0.01609
|
||
|
26 12D-2 0.00000 0.00000 0.00000 0.21243 0.00000
|
||
|
27 13D 0 0.00000 0.58814 0.00000 0.00000 -0.01525
|
||
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 13D-1 0.00000 0.00000 1.17726 0.00000 0.00000
|
||
|
30 13D+2 0.00000 1.01868 0.00000 0.00000 -0.02641
|
||
|
31 13D-2 0.00000 0.00000 0.00000 1.17726 0.00000
|
||
|
32 14D 0 0.00000 -0.46472 0.00000 0.00000 0.01294
|
||
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 14D-1 0.00000 0.00000 -0.92746 0.00000 0.00000
|
||
|
35 14D+2 0.00000 -0.80491 0.00000 0.00000 0.02241
|
||
|
36 14D-2 0.00000 0.00000 0.00000 -0.92746 0.00000
|
||
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 15F+1 0.00250 0.00000 0.00000 0.00000 0.00000
|
||
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 15F+3 0.00970 0.00000 0.00000 0.00000 0.00000
|
||
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 16F+1 -0.00435 0.00000 0.00000 0.00000 0.00000
|
||
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 16F+3 -0.01684 0.00000 0.00000 0.00000 0.00000
|
||
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 27 28 29 30
|
||
|
(T2G)--V V V V V
|
||
|
Eigenvalues -- 0.90460 0.90460 1.14157 1.14567 1.14567
|
||
|
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 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 7PX 0.00000 0.00000 0.00000 0.00000 -0.00314
|
||
|
8 7PY 0.00000 0.00000 -0.00638 0.00000 0.00000
|
||
|
9 7PZ 0.00000 0.00000 0.00000 -0.00314 0.00000
|
||
|
10 8PX 0.00000 0.00000 0.00000 0.00000 -0.02126
|
||
|
11 8PY 0.00000 0.00000 -0.01930 0.00000 0.00000
|
||
|
12 8PZ 0.00000 0.00000 0.00000 -0.02126 0.00000
|
||
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.01053
|
||
|
14 9PY 0.00000 0.00000 0.01525 0.00000 0.00000
|
||
|
15 9PZ 0.00000 0.00000 0.00000 0.01053 0.00000
|
||
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.02943
|
||
|
17 10PY 0.00000 0.00000 0.03663 0.00000 0.00000
|
||
|
18 10PZ 0.00000 0.00000 0.00000 0.02943 0.00000
|
||
|
19 11PX 0.00000 0.00000 0.00000 0.00000 -0.01055
|
||
|
20 11PY 0.00000 0.00000 -0.01229 0.00000 0.00000
|
||
|
21 11PZ 0.00000 0.00000 0.00000 -0.01055 0.00000
|
||
|
22 12D 0 0.00000 0.18262 0.00000 0.00000 0.00000
|
||
|
23 12D+1 0.21088 0.00000 0.00000 0.00000 0.00000
|
||
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 12D+2 0.00000 -0.10544 0.00000 0.00000 0.00000
|
||
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 13D 0 0.00000 1.02129 0.00000 0.00000 0.00000
|
||
|
28 13D+1 1.17928 0.00000 0.00000 0.00000 0.00000
|
||
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 13D+2 0.00000 -0.58964 0.00000 0.00000 0.00000
|
||
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 0.00000 -0.80039 0.00000 0.00000 0.00000
|
||
|
33 14D+1 -0.92421 0.00000 0.00000 0.00000 0.00000
|
||
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 14D+2 0.00000 0.46211 0.00000 0.00000 0.00000
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15F 0 0.00000 0.00000 0.00000 -0.11132 0.00000
|
||
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 -0.04544
|
||
|
39 15F-1 0.00000 0.00000 -0.11100 0.00000 0.00000
|
||
|
40 15F+2 0.00000 0.00000 0.00000 -0.14371 0.00000
|
||
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 -0.17600
|
||
|
43 15F-3 0.00000 0.00000 -0.14330 0.00000 0.00000
|
||
|
44 16F 0 0.00000 0.00000 0.00000 0.68431 0.00000
|
||
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.27937
|
||
|
46 16F-1 0.00000 0.00000 0.68404 0.00000 0.00000
|
||
|
47 16F+2 0.00000 0.00000 0.00000 0.88344 0.00000
|
||
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 1.08199
|
||
|
50 16F-3 0.00000 0.00000 0.88309 0.00000 0.00000
|
||
|
31 32 33 34 35
|
||
|
(A2U)--V V V V V
|
||
|
Eigenvalues -- 1.15809 1.15809 1.17821 1.17821 2.44213
|
||
|
1 1 Cl 1S 0.00000 0.00000 0.00000 0.00000 -0.00164
|
||
|
2 2S 0.00000 0.00000 0.00000 0.00000 -0.01263
|
||
|
3 3S 0.00000 0.00000 0.00000 0.00000 -0.04482
|
||
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00971
|
||
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.05653
|
||
|
6 6S 0.00000 0.00000 0.00000 0.00000 -0.01992
|
||
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 -0.65486
|
||
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 -1.13426
|
||
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.68556
|
||
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 1.18743
|
||
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 -0.28977
|
||
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 -0.50189
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15F 0 0.00000 0.00000 -0.14699 0.00000 0.00000
|
||
|
38 15F+1 0.00000 0.00000 0.00000 -0.18003 0.00000
|
||
|
39 15F-1 0.00000 -0.14502 0.00000 0.00000 0.00000
|
||
|
40 15F+2 0.00000 0.00000 0.11386 0.00000 0.00000
|
||
|
41 15F-2 -0.18344 0.00000 0.00000 0.00000 0.00000
|
||
|
42 15F+3 0.00000 0.00000 0.00000 0.04648 0.00000
|
||
|
43 15F-3 0.00000 0.11233 0.00000 0.00000 0.00000
|
||
|
44 16F 0 0.00000 0.00000 0.88548 0.00000 0.00000
|
||
|
45 16F+1 0.00000 0.00000 0.00000 1.08449 0.00000
|
||
|
46 16F-1 0.00000 0.88431 0.00000 0.00000 0.00000
|
||
|
47 16F+2 0.00000 0.00000 -0.68589 0.00000 0.00000
|
||
|
48 16F-2 1.11857 0.00000 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00000 0.00000 -0.28001 0.00000
|
||
|
50 16F-3 0.00000 -0.68498 0.00000 0.00000 0.00000
|
||
|
36 37 38 39 40
|
||
|
(T2G)--V (T2G)--V (T2G)--V V (T1U)--V
|
||
|
Eigenvalues -- 2.45456 2.45456 2.49187 2.49187 2.59045
|
||
|
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 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.64669
|
||
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 8PY 0.00000 0.00000 0.00000 0.00000 2.20107
|
||
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 9PY 0.00000 0.00000 0.00000 0.00000 -1.98547
|
||
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 10PY 0.00000 0.00000 0.00000 0.00000 -1.11072
|
||
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.33774
|
||
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 12D 0 0.00000 0.00000 0.00000 -1.13463 0.00000
|
||
|
23 12D+1 0.00000 0.00000 -1.31016 0.00000 0.00000
|
||
|
24 12D-1 -1.30996 0.00000 0.00000 0.00000 0.00000
|
||
|
25 12D+2 0.00000 0.00000 0.00000 0.65508 0.00000
|
||
|
26 12D-2 0.00000 -1.30996 0.00000 0.00000 0.00000
|
||
|
27 13D 0 0.00000 0.00000 0.00000 1.18517 0.00000
|
||
|
28 13D+1 0.00000 0.00000 1.36852 0.00000 0.00000
|
||
|
29 13D-1 1.37053 0.00000 0.00000 0.00000 0.00000
|
||
|
30 13D+2 0.00000 0.00000 0.00000 -0.68426 0.00000
|
||
|
31 13D-2 0.00000 1.37053 0.00000 0.00000 0.00000
|
||
|
32 14D 0 0.00000 0.00000 0.00000 -0.49895 0.00000
|
||
|
33 14D+1 0.00000 0.00000 -0.57613 0.00000 0.00000
|
||
|
34 14D-1 -0.57873 0.00000 0.00000 0.00000 0.00000
|
||
|
35 14D+2 0.00000 0.00000 0.00000 0.28807 0.00000
|
||
|
36 14D-2 0.00000 -0.57873 0.00000 0.00000 0.00000
|
||
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 -0.00552
|
||
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 -0.00713
|
||
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00688
|
||
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00889
|
||
|
41 42 43 44 45
|
||
|
(T1U)--V (T1U)--V V V V
|
||
|
Eigenvalues -- 2.63916 2.63916 2.97872 2.98544 2.98544
|
||
|
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 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 7PX 0.64476 0.00000 0.00000 0.00000 0.00191
|
||
|
8 7PY 0.00000 0.00000 0.00004 0.00000 0.00000
|
||
|
9 7PZ 0.00000 0.64476 0.00000 0.00191 0.00000
|
||
|
10 8PX 2.20220 0.00000 0.00000 0.00000 0.02200
|
||
|
11 8PY 0.00000 0.00000 0.02803 0.00000 0.00000
|
||
|
12 8PZ 0.00000 2.20220 0.00000 0.02200 0.00000
|
||
|
13 9PX -1.98532 0.00000 0.00000 0.00000 -0.00977
|
||
|
14 9PY 0.00000 0.00000 -0.00818 0.00000 0.00000
|
||
|
15 9PZ 0.00000 -1.98532 0.00000 -0.00977 0.00000
|
||
|
16 10PX -1.11118 0.00000 0.00000 0.00000 -0.01530
|
||
|
17 10PY 0.00000 0.00000 -0.01600 0.00000 0.00000
|
||
|
18 10PZ 0.00000 -1.11118 0.00000 -0.01530 0.00000
|
||
|
19 11PX 0.33664 0.00000 0.00000 0.00000 0.00442
|
||
|
20 11PY 0.00000 0.00000 0.00512 0.00000 0.00000
|
||
|
21 11PZ 0.00000 0.33664 0.00000 0.00442 0.00000
|
||
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15F 0 0.00000 -0.00530 0.00000 0.84331 0.00000
|
||
|
38 15F+1 -0.00216 0.00000 0.00000 0.00000 0.34428
|
||
|
39 15F-1 0.00000 0.00000 0.84332 0.00000 0.00000
|
||
|
40 15F+2 0.00000 -0.00685 0.00000 1.08871 0.00000
|
||
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 15F+3 -0.00838 0.00000 0.00000 0.00000 1.33340
|
||
|
43 15F-3 0.00000 0.00000 1.08872 0.00000 0.00000
|
||
|
44 16F 0 0.00000 0.00611 0.00000 -0.50517 0.00000
|
||
|
45 16F+1 0.00250 0.00000 0.00000 0.00000 -0.20624
|
||
|
46 16F-1 0.00000 0.00000 -0.50547 0.00000 0.00000
|
||
|
47 16F+2 0.00000 0.00789 0.00000 -0.65218 0.00000
|
||
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00966 0.00000 0.00000 0.00000 -0.79875
|
||
|
50 16F-3 0.00000 0.00000 -0.65256 0.00000 0.00000
|
||
|
46 47 48 49 50
|
||
|
(A2U)--V V V V (A1G)--V
|
||
|
Eigenvalues -- 3.00568 3.00568 3.03878 3.03878 5.00276
|
||
|
1 1 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.03801
|
||
|
2 2S 0.00000 0.00000 0.00000 0.00000 2.93057
|
||
|
3 3S 0.00000 0.00000 0.00000 0.00000 4.21342
|
||
|
4 4S 0.00000 0.00000 0.00000 0.00000 -3.96735
|
||
|
5 5S 0.00000 0.00000 0.00000 0.00000 -2.74295
|
||
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.83500
|
||
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 -0.00174
|
||
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 -0.00302
|
||
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00334
|
||
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00578
|
||
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 -0.00197
|
||
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 -0.00342
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15F 0 0.00000 0.00000 0.00000 1.08833 0.00000
|
||
|
38 15F+1 0.00000 0.00000 1.33293 0.00000 0.00000
|
||
|
39 15F-1 0.00000 1.08860 0.00000 0.00000 0.00000
|
||
|
40 15F+2 0.00000 0.00000 0.00000 -0.84302 0.00000
|
||
|
41 15F-2 1.37698 0.00000 0.00000 0.00000 0.00000
|
||
|
42 15F+3 0.00000 0.00000 -0.34416 0.00000 0.00000
|
||
|
43 15F-3 0.00000 -0.84322 0.00000 0.00000 0.00000
|
||
|
44 16F 0 0.00000 0.00000 0.00000 -0.64961 0.00000
|
||
|
45 16F+1 0.00000 0.00000 -0.79560 0.00000 0.00000
|
||
|
46 16F-1 0.00000 -0.65121 0.00000 0.00000 0.00000
|
||
|
47 16F+2 0.00000 0.00000 0.00000 0.50318 0.00000
|
||
|
48 16F-2 -0.82372 0.00000 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00000 0.20542 0.00000 0.00000
|
||
|
50 16F-3 0.00000 0.50442 0.00000 0.00000 0.00000
|
||
|
Alpha Density Matrix:
|
||
|
1 2 3 4 5
|
||
|
1 1 Cl 1S 1.08542
|
||
|
2 2S -0.30008 1.05655
|
||
|
3 3S 0.05565 -0.20390 0.39087
|
||
|
4 4S -0.01625 0.05390 0.04658 0.01199
|
||
|
5 5S 0.03205 -0.11853 0.24264 0.02958 0.15069
|
||
|
6 6S 0.00061 -0.00213 0.00290 0.00029 0.00179
|
||
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 12D 0 0.00014 -0.00051 0.00024 0.00000 0.00015
|
||
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 12D+2 0.00024 -0.00089 0.00042 0.00000 0.00026
|
||
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 13D 0 0.00000 -0.00001 0.00066 0.00011 0.00041
|
||
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 13D+2 0.00000 -0.00002 0.00114 0.00018 0.00071
|
||
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 0.00019 -0.00069 0.00117 0.00013 0.00072
|
||
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 14D+2 0.00033 -0.00120 0.00202 0.00023 0.00125
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 7 8 9 10
|
||
|
6 6S 0.00002
|
||
|
7 7PX 0.00000 1.01577
|
||
|
8 7PY 0.00000 0.00000 1.01564
|
||
|
9 7PZ 0.00000 0.00000 0.00000 1.01577
|
||
|
10 8PX 0.00000 -0.15129 0.00000 0.00000 0.31425
|
||
|
11 8PY 0.00000 0.00000 -0.16427 0.00000 0.00000
|
||
|
12 8PZ 0.00000 0.00000 0.00000 -0.15129 0.00000
|
||
|
13 9PX 0.00000 -0.01245 0.00000 0.00000 0.14591
|
||
|
14 9PY 0.00000 0.00000 -0.01091 0.00000 0.00000
|
||
|
15 9PZ 0.00000 0.00000 0.00000 -0.01245 0.00000
|
||
|
16 10PX 0.00000 -0.08591 0.00000 0.00000 0.18947
|
||
|
17 10PY 0.00000 0.00000 -0.07847 0.00000 0.00000
|
||
|
18 10PZ 0.00000 0.00000 0.00000 -0.08591 0.00000
|
||
|
19 11PX 0.00000 -0.00436 0.00000 0.00000 0.00803
|
||
|
20 11PY 0.00000 0.00000 -0.00156 0.00000 0.00000
|
||
|
21 11PZ 0.00000 0.00000 0.00000 -0.00436 0.00000
|
||
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 13D+2 0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 14D+2 0.00002 0.00000 0.00000 0.00000 0.00000
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15F 0 0.00000 0.00000 0.00000 0.00051 0.00000
|
||
|
38 15F+1 0.00000 0.00021 0.00000 0.00000 -0.00059
|
||
|
39 15F-1 0.00000 0.00000 0.00172 0.00000 0.00000
|
||
|
40 15F+2 0.00000 0.00000 0.00000 0.00065 0.00000
|
||
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 15F+3 0.00000 0.00080 0.00000 0.00000 -0.00228
|
||
|
43 15F-3 0.00000 0.00000 0.00223 0.00000 0.00000
|
||
|
44 16F 0 0.00000 0.00000 0.00000 0.00072 0.00000
|
||
|
45 16F+1 0.00000 0.00029 0.00000 0.00000 -0.00054
|
||
|
46 16F-1 0.00000 0.00000 0.00166 0.00000 0.00000
|
||
|
47 16F+2 0.00000 0.00000 0.00000 0.00093 0.00000
|
||
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00114 0.00000 0.00000 -0.00207
|
||
|
50 16F-3 0.00000 0.00000 0.00214 0.00000 0.00000
|
||
|
11 12 13 14 15
|
||
|
11 8PY 0.34909
|
||
|
12 8PZ 0.00000 0.31425
|
||
|
13 9PX 0.00000 0.00000 0.07129
|
||
|
14 9PY 0.15496 0.00000 0.00000 0.07289
|
||
|
15 9PZ 0.00000 0.14591 0.00000 0.00000 0.07129
|
||
|
16 10PX 0.00000 0.00000 0.08830 0.00000 0.00000
|
||
|
17 10PY 0.18056 0.00000 0.00000 0.08058 0.00000
|
||
|
18 10PZ 0.00000 0.18947 0.00000 0.00000 0.08830
|
||
|
19 11PX 0.00000 0.00000 0.00370 0.00000 0.00000
|
||
|
20 11PY 0.00152 0.00000 0.00000 0.00062 0.00000
|
||
|
21 11PZ 0.00000 0.00803 0.00000 0.00000 0.00370
|
||
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15F 0 0.00000 -0.00144 0.00000 0.00000 -0.00068
|
||
|
38 15F+1 0.00000 0.00000 -0.00028 0.00000 0.00000
|
||
|
39 15F-1 -0.00427 0.00000 0.00000 -0.00192 0.00000
|
||
|
40 15F+2 0.00000 -0.00186 0.00000 0.00000 -0.00088
|
||
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 15F+3 0.00000 0.00000 -0.00108 0.00000 0.00000
|
||
|
43 15F-3 -0.00552 0.00000 0.00000 -0.00247 0.00000
|
||
|
44 16F 0 0.00000 -0.00131 0.00000 0.00000 -0.00060
|
||
|
45 16F+1 0.00000 0.00000 -0.00025 0.00000 0.00000
|
||
|
46 16F-1 -0.00337 0.00000 0.00000 -0.00149 0.00000
|
||
|
47 16F+2 0.00000 -0.00169 0.00000 0.00000 -0.00078
|
||
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00000 -0.00095 0.00000 0.00000
|
||
|
50 16F-3 -0.00436 0.00000 0.00000 -0.00193 0.00000
|
||
|
16 17 18 19 20
|
||
|
16 10PX 0.11427
|
||
|
17 10PY 0.00000 0.09343
|
||
|
18 10PZ 0.00000 0.00000 0.11427
|
||
|
19 11PX 0.00484 0.00000 0.00000 0.00021
|
||
|
20 11PY 0.00000 0.00078 0.00000 0.00000 0.00001
|
||
|
21 11PZ 0.00000 0.00000 0.00484 0.00000 0.00000
|
||
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15F 0 0.00000 0.00000 -0.00087 0.00000 0.00000
|
||
|
38 15F+1 -0.00036 0.00000 0.00000 -0.00002 0.00000
|
||
|
39 15F-1 0.00000 -0.00221 0.00000 0.00000 -0.00002
|
||
|
40 15F+2 0.00000 0.00000 -0.00113 0.00000 0.00000
|
||
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 15F+3 -0.00138 0.00000 0.00000 -0.00006 0.00000
|
||
|
43 15F-3 0.00000 -0.00286 0.00000 0.00000 -0.00002
|
||
|
44 16F 0 0.00000 0.00000 -0.00079 0.00000 0.00000
|
||
|
45 16F+1 -0.00032 0.00000 0.00000 -0.00001 0.00000
|
||
|
46 16F-1 0.00000 -0.00174 0.00000 0.00000 -0.00001
|
||
|
47 16F+2 0.00000 0.00000 -0.00102 0.00000 0.00000
|
||
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 16F+3 -0.00125 0.00000 0.00000 -0.00005 0.00000
|
||
|
50 16F-3 0.00000 -0.00225 0.00000 0.00000 -0.00002
|
||
|
21 22 23 24 25
|
||
|
21 11PZ 0.00021
|
||
|
22 12D 0 0.00000 0.00000
|
||
|
23 12D+1 0.00000 0.00000 0.00000
|
||
|
24 12D-1 0.00000 0.00000 0.00000 0.00000
|
||
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15F 0 -0.00004 0.00000 0.00000 0.00000 0.00000
|
||
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 15F+2 -0.00005 0.00000 0.00000 0.00000 0.00000
|
||
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 16F 0 -0.00003 0.00000 0.00000 0.00000 0.00000
|
||
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 16F+2 -0.00004 0.00000 0.00000 0.00000 0.00000
|
||
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 27 28 29 30
|
||
|
26 12D-2 0.00000
|
||
|
27 13D 0 0.00000 0.00000
|
||
|
28 13D+1 0.00000 0.00000 0.00000
|
||
|
29 13D-1 0.00000 0.00000 0.00000 0.00000
|
||
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 32 33 34 35
|
||
|
31 13D-2 0.00000
|
||
|
32 14D 0 0.00000 0.00000
|
||
|
33 14D+1 0.00000 0.00000 0.00000
|
||
|
34 14D-1 0.00000 0.00000 0.00000 0.00000
|
||
|
35 14D+2 0.00000 0.00001 0.00000 0.00000 0.00001
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 37 38 39 40
|
||
|
36 14D-2 0.00000
|
||
|
37 15F 0 0.00000 0.00001
|
||
|
38 15F+1 0.00000 0.00000 0.00000
|
||
|
39 15F-1 0.00000 0.00000 0.00000 0.00005
|
||
|
40 15F+2 0.00000 0.00001 0.00000 0.00000 0.00001
|
||
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 15F-3 0.00000 0.00000 0.00000 0.00007 0.00000
|
||
|
44 16F 0 0.00000 0.00001 0.00000 0.00000 0.00001
|
||
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 16F-1 0.00000 0.00000 0.00000 0.00004 0.00000
|
||
|
47 16F+2 0.00000 0.00001 0.00000 0.00000 0.00001
|
||
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 16F-3 0.00000 0.00000 0.00000 0.00005 0.00000
|
||
|
41 42 43 44 45
|
||
|
41 15F-2 0.00000
|
||
|
42 15F+3 0.00000 0.00002
|
||
|
43 15F-3 0.00000 0.00000 0.00009
|
||
|
44 16F 0 0.00000 0.00000 0.00000 0.00001
|
||
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 16F-1 0.00000 0.00000 0.00005 0.00000 0.00000
|
||
|
47 16F+2 0.00000 0.00000 0.00000 0.00001 0.00000
|
||
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00002 0.00000 0.00000 0.00000
|
||
|
50 16F-3 0.00000 0.00000 0.00007 0.00000 0.00000
|
||
|
46 47 48 49 50
|
||
|
46 16F-1 0.00003
|
||
|
47 16F+2 0.00000 0.00001
|
||
|
48 16F-2 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00000 0.00000 0.00001
|
||
|
50 16F-3 0.00004 0.00000 0.00000 0.00000 0.00005
|
||
|
Beta Density Matrix:
|
||
|
1 2 3 4 5
|
||
|
1 1 Cl 1S 1.08542
|
||
|
2 2S -0.30008 1.05655
|
||
|
3 3S 0.05565 -0.20390 0.39087
|
||
|
4 4S -0.01625 0.05390 0.04658 0.01199
|
||
|
5 5S 0.03205 -0.11853 0.24264 0.02958 0.15069
|
||
|
6 6S 0.00061 -0.00213 0.00290 0.00029 0.00179
|
||
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 12D 0 0.00014 -0.00051 0.00024 0.00000 0.00015
|
||
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 12D+2 0.00024 -0.00089 0.00042 0.00000 0.00026
|
||
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 13D 0 0.00000 -0.00001 0.00066 0.00011 0.00041
|
||
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 13D+2 0.00000 -0.00002 0.00114 0.00018 0.00071
|
||
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 0.00019 -0.00069 0.00117 0.00013 0.00072
|
||
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 14D+2 0.00033 -0.00120 0.00202 0.00023 0.00125
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 7 8 9 10
|
||
|
6 6S 0.00002
|
||
|
7 7PX 0.00000 1.01577
|
||
|
8 7PY 0.00000 0.00000 0.94438
|
||
|
9 7PZ 0.00000 0.00000 0.00000 1.01577
|
||
|
10 8PX 0.00000 -0.15129 0.00000 0.00000 0.31425
|
||
|
11 8PY 0.00000 0.00000 -0.00656 0.00000 0.00000
|
||
|
12 8PZ 0.00000 0.00000 0.00000 -0.15129 0.00000
|
||
|
13 9PX 0.00000 -0.01245 0.00000 0.00000 0.14591
|
||
|
14 9PY 0.00000 0.00000 0.05930 0.00000 0.00000
|
||
|
15 9PZ 0.00000 0.00000 0.00000 -0.01245 0.00000
|
||
|
16 10PX 0.00000 -0.08591 0.00000 0.00000 0.18947
|
||
|
17 10PY 0.00000 0.00000 0.00312 0.00000 0.00000
|
||
|
18 10PZ 0.00000 0.00000 0.00000 -0.08591 0.00000
|
||
|
19 11PX 0.00000 -0.00436 0.00000 0.00000 0.00803
|
||
|
20 11PY 0.00000 0.00000 -0.00088 0.00000 0.00000
|
||
|
21 11PZ 0.00000 0.00000 0.00000 -0.00436 0.00000
|
||
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 13D+2 0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 14D+2 0.00002 0.00000 0.00000 0.00000 0.00000
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15F 0 0.00000 0.00000 0.00000 0.00051 0.00000
|
||
|
38 15F+1 0.00000 0.00021 0.00000 0.00000 -0.00059
|
||
|
39 15F-1 0.00000 0.00000 -0.00021 0.00000 0.00000
|
||
|
40 15F+2 0.00000 0.00000 0.00000 0.00065 0.00000
|
||
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 15F+3 0.00000 0.00080 0.00000 0.00000 -0.00228
|
||
|
43 15F-3 0.00000 0.00000 -0.00027 0.00000 0.00000
|
||
|
44 16F 0 0.00000 0.00000 0.00000 0.00072 0.00000
|
||
|
45 16F+1 0.00000 0.00029 0.00000 0.00000 -0.00054
|
||
|
46 16F-1 0.00000 0.00000 0.00013 0.00000 0.00000
|
||
|
47 16F+2 0.00000 0.00000 0.00000 0.00093 0.00000
|
||
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00114 0.00000 0.00000 -0.00207
|
||
|
50 16F-3 0.00000 0.00000 0.00017 0.00000 0.00000
|
||
|
11 12 13 14 15
|
||
|
11 8PY 0.00005
|
||
|
12 8PZ 0.00000 0.31425
|
||
|
13 9PX 0.00000 0.00000 0.07129
|
||
|
14 9PY -0.00041 0.00000 0.00000 0.00372
|
||
|
15 9PZ 0.00000 0.14591 0.00000 0.00000 0.07129
|
||
|
16 10PX 0.00000 0.00000 0.08830 0.00000 0.00000
|
||
|
17 10PY -0.00002 0.00000 0.00000 0.00020 0.00000
|
||
|
18 10PZ 0.00000 0.18947 0.00000 0.00000 0.08830
|
||
|
19 11PX 0.00000 0.00000 0.00370 0.00000 0.00000
|
||
|
20 11PY 0.00001 0.00000 0.00000 -0.00006 0.00000
|
||
|
21 11PZ 0.00000 0.00803 0.00000 0.00000 0.00370
|
||
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15F 0 0.00000 -0.00144 0.00000 0.00000 -0.00068
|
||
|
38 15F+1 0.00000 0.00000 -0.00028 0.00000 0.00000
|
||
|
39 15F-1 0.00000 0.00000 0.00000 -0.00001 0.00000
|
||
|
40 15F+2 0.00000 -0.00186 0.00000 0.00000 -0.00088
|
||
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 15F+3 0.00000 0.00000 -0.00108 0.00000 0.00000
|
||
|
43 15F-3 0.00000 0.00000 0.00000 -0.00002 0.00000
|
||
|
44 16F 0 0.00000 -0.00131 0.00000 0.00000 -0.00060
|
||
|
45 16F+1 0.00000 0.00000 -0.00025 0.00000 0.00000
|
||
|
46 16F-1 0.00000 0.00000 0.00000 0.00001 0.00000
|
||
|
47 16F+2 0.00000 -0.00169 0.00000 0.00000 -0.00078
|
||
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00000 -0.00095 0.00000 0.00000
|
||
|
50 16F-3 0.00000 0.00000 0.00000 0.00001 0.00000
|
||
|
16 17 18 19 20
|
||
|
16 10PX 0.11427
|
||
|
17 10PY 0.00000 0.00001
|
||
|
18 10PZ 0.00000 0.00000 0.11427
|
||
|
19 11PX 0.00484 0.00000 0.00000 0.00021
|
||
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 11PZ 0.00000 0.00000 0.00484 0.00000 0.00000
|
||
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15F 0 0.00000 0.00000 -0.00087 0.00000 0.00000
|
||
|
38 15F+1 -0.00036 0.00000 0.00000 -0.00002 0.00000
|
||
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 15F+2 0.00000 0.00000 -0.00113 0.00000 0.00000
|
||
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 15F+3 -0.00138 0.00000 0.00000 -0.00006 0.00000
|
||
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 16F 0 0.00000 0.00000 -0.00079 0.00000 0.00000
|
||
|
45 16F+1 -0.00032 0.00000 0.00000 -0.00001 0.00000
|
||
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 16F+2 0.00000 0.00000 -0.00102 0.00000 0.00000
|
||
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 16F+3 -0.00125 0.00000 0.00000 -0.00005 0.00000
|
||
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 22 23 24 25
|
||
|
21 11PZ 0.00021
|
||
|
22 12D 0 0.00000 0.00000
|
||
|
23 12D+1 0.00000 0.00000 0.00000
|
||
|
24 12D-1 0.00000 0.00000 0.00000 0.00000
|
||
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15F 0 -0.00004 0.00000 0.00000 0.00000 0.00000
|
||
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 15F+2 -0.00005 0.00000 0.00000 0.00000 0.00000
|
||
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 16F 0 -0.00003 0.00000 0.00000 0.00000 0.00000
|
||
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 16F+2 -0.00004 0.00000 0.00000 0.00000 0.00000
|
||
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 27 28 29 30
|
||
|
26 12D-2 0.00000
|
||
|
27 13D 0 0.00000 0.00000
|
||
|
28 13D+1 0.00000 0.00000 0.00000
|
||
|
29 13D-1 0.00000 0.00000 0.00000 0.00000
|
||
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 32 33 34 35
|
||
|
31 13D-2 0.00000
|
||
|
32 14D 0 0.00000 0.00000
|
||
|
33 14D+1 0.00000 0.00000 0.00000
|
||
|
34 14D-1 0.00000 0.00000 0.00000 0.00000
|
||
|
35 14D+2 0.00000 0.00001 0.00000 0.00000 0.00001
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 37 38 39 40
|
||
|
36 14D-2 0.00000
|
||
|
37 15F 0 0.00000 0.00001
|
||
|
38 15F+1 0.00000 0.00000 0.00000
|
||
|
39 15F-1 0.00000 0.00000 0.00000 0.00000
|
||
|
40 15F+2 0.00000 0.00001 0.00000 0.00000 0.00001
|
||
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 16F 0 0.00000 0.00001 0.00000 0.00000 0.00001
|
||
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 16F+2 0.00000 0.00001 0.00000 0.00000 0.00001
|
||
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 42 43 44 45
|
||
|
41 15F-2 0.00000
|
||
|
42 15F+3 0.00000 0.00002
|
||
|
43 15F-3 0.00000 0.00000 0.00000
|
||
|
44 16F 0 0.00000 0.00000 0.00000 0.00001
|
||
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 16F+2 0.00000 0.00000 0.00000 0.00001 0.00000
|
||
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00002 0.00000 0.00000 0.00000
|
||
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 47 48 49 50
|
||
|
46 16F-1 0.00000
|
||
|
47 16F+2 0.00000 0.00001
|
||
|
48 16F-2 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00000 0.00000 0.00001
|
||
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
Full Mulliken population analysis:
|
||
|
1 2 3 4 5
|
||
|
1 1 Cl 1S 2.17084
|
||
|
2 2S -0.16414 2.11310
|
||
|
3 3S -0.00453 -0.06179 0.78174
|
||
|
4 4S -0.00472 0.08001 0.06437 0.02397
|
||
|
5 5S 0.00251 -0.06267 0.41496 0.03460 0.30137
|
||
|
6 6S 0.00002 -0.00055 0.00319 0.00019 0.00298
|
||
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 7 8 9 10
|
||
|
6 6S 0.00004
|
||
|
7 7PX 0.00000 2.03155
|
||
|
8 7PY 0.00000 0.00000 1.96002
|
||
|
9 7PZ 0.00000 0.00000 0.00000 2.03155
|
||
|
10 8PX 0.00000 -0.04695 0.00000 0.00000 0.62850
|
||
|
11 8PY 0.00000 0.00000 -0.02651 0.00000 0.00000
|
||
|
12 8PZ 0.00000 0.00000 0.00000 -0.04695 0.00000
|
||
|
13 9PX 0.00000 -0.01136 0.00000 0.00000 0.21572
|
||
|
14 9PY 0.00000 0.00000 0.02206 0.00000 0.00000
|
||
|
15 9PZ 0.00000 0.00000 0.00000 -0.01136 0.00000
|
||
|
16 10PX 0.00000 -0.00974 0.00000 0.00000 0.26856
|
||
|
17 10PY 0.00000 0.00000 -0.00427 0.00000 0.00000
|
||
|
18 10PZ 0.00000 0.00000 0.00000 -0.00974 0.00000
|
||
|
19 11PX 0.00000 -0.00013 0.00000 0.00000 0.00443
|
||
|
20 11PY 0.00000 0.00000 -0.00004 0.00000 0.00000
|
||
|
21 11PZ 0.00000 0.00000 0.00000 -0.00013 0.00000
|
||
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 12 13 14 15
|
||
|
11 8PY 0.34914
|
||
|
12 8PZ 0.00000 0.62850
|
||
|
13 9PX 0.00000 0.00000 0.14259
|
||
|
14 9PY 0.11425 0.00000 0.00000 0.07661
|
||
|
15 9PZ 0.00000 0.21572 0.00000 0.00000 0.14259
|
||
|
16 10PX 0.00000 0.00000 0.05630 0.00000 0.00000
|
||
|
17 10PY 0.12795 0.00000 0.00000 0.02575 0.00000
|
||
|
18 10PZ 0.00000 0.26856 0.00000 0.00000 0.05630
|
||
|
19 11PX 0.00000 0.00000 0.00070 0.00000 0.00000
|
||
|
20 11PY 0.00042 0.00000 0.00000 0.00005 0.00000
|
||
|
21 11PZ 0.00000 0.00443 0.00000 0.00000 0.00070
|
||
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 17 18 19 20
|
||
|
16 10PX 0.22854
|
||
|
17 10PY 0.00000 0.09345
|
||
|
18 10PZ 0.00000 0.00000 0.22854
|
||
|
19 11PX 0.00661 0.00000 0.00000 0.00041
|
||
|
20 11PY 0.00000 0.00053 0.00000 0.00000 0.00001
|
||
|
21 11PZ 0.00000 0.00000 0.00661 0.00000 0.00000
|
||
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 22 23 24 25
|
||
|
21 11PZ 0.00041
|
||
|
22 12D 0 0.00000 0.00000
|
||
|
23 12D+1 0.00000 0.00000 0.00000
|
||
|
24 12D-1 0.00000 0.00000 0.00000 0.00000
|
||
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 27 28 29 30
|
||
|
26 12D-2 0.00000
|
||
|
27 13D 0 0.00000 0.00000
|
||
|
28 13D+1 0.00000 0.00000 0.00000
|
||
|
29 13D-1 0.00000 0.00000 0.00000 0.00000
|
||
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 32 33 34 35
|
||
|
31 13D-2 0.00000
|
||
|
32 14D 0 0.00000 0.00001
|
||
|
33 14D+1 0.00000 0.00000 0.00000
|
||
|
34 14D-1 0.00000 0.00000 0.00000 0.00000
|
||
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00002
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 37 38 39 40
|
||
|
36 14D-2 0.00000
|
||
|
37 15F 0 0.00000 0.00001
|
||
|
38 15F+1 0.00000 0.00000 0.00000
|
||
|
39 15F-1 0.00000 0.00000 0.00000 0.00005
|
||
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00002
|
||
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 16F 0 0.00000 0.00001 0.00000 0.00000 0.00000
|
||
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 16F-1 0.00000 0.00000 0.00000 0.00003 0.00000
|
||
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 42 43 44 45
|
||
|
41 15F-2 0.00000
|
||
|
42 15F+3 0.00000 0.00003
|
||
|
43 15F-3 0.00000 0.00000 0.00009
|
||
|
44 16F 0 0.00000 0.00000 0.00000 0.00001
|
||
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00002 0.00000 0.00000 0.00000
|
||
|
50 16F-3 0.00000 0.00000 0.00005 0.00000 0.00000
|
||
|
46 47 48 49 50
|
||
|
46 16F-1 0.00003
|
||
|
47 16F+2 0.00000 0.00002
|
||
|
48 16F-2 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00000 0.00000 0.00003
|
||
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00005
|
||
|
Gross orbital populations:
|
||
|
Total Alpha Beta Spin
|
||
|
1 1 Cl 1S 1.99998 0.99999 0.99999 0.00000
|
||
|
2 2S 1.90396 0.95198 0.95198 0.00000
|
||
|
3 3S 1.19794 0.59897 0.59897 0.00000
|
||
|
4 4S 0.19842 0.09921 0.09921 0.00000
|
||
|
5 5S 0.69376 0.34688 0.34688 0.00000
|
||
|
6 6S 0.00587 0.00294 0.00294 0.00000
|
||
|
7 7PX 1.96338 0.98169 0.98169 0.00000
|
||
|
8 7PY 1.95127 0.98071 0.97056 0.01015
|
||
|
9 7PZ 1.96338 0.98169 0.98169 0.00000
|
||
|
10 8PX 1.07027 0.53513 0.53513 0.00000
|
||
|
11 8PY 0.56524 0.56653 -0.00129 0.56782
|
||
|
12 8PZ 1.07027 0.53513 0.53513 0.00000
|
||
|
13 9PX 0.40395 0.20197 0.20197 0.00000
|
||
|
14 9PY 0.23872 0.20821 0.03051 0.17770
|
||
|
15 9PZ 0.40395 0.20197 0.20197 0.00000
|
||
|
16 10PX 0.55027 0.27514 0.27514 0.00000
|
||
|
17 10PY 0.24340 0.24317 0.00023 0.24294
|
||
|
18 10PZ 0.55027 0.27514 0.27514 0.00000
|
||
|
19 11PX 0.01202 0.00601 0.00601 0.00000
|
||
|
20 11PY 0.00098 0.00099 -0.00002 0.00101
|
||
|
21 11PZ 0.01202 0.00601 0.00601 0.00000
|
||
|
22 12D 0 0.00000 0.00000 0.00000 0.00000
|
||
|
23 12D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
24 12D-1 0.00000 0.00000 0.00000 0.00000
|
||
|
25 12D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
26 12D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
27 13D 0 0.00001 0.00000 0.00000 0.00000
|
||
|
28 13D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
29 13D-1 0.00000 0.00000 0.00000 0.00000
|
||
|
30 13D+2 0.00002 0.00001 0.00001 0.00000
|
||
|
31 13D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 0.00001 0.00000 0.00000 0.00000
|
||
|
33 14D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
34 14D-1 0.00000 0.00000 0.00000 0.00000
|
||
|
35 14D+2 0.00003 0.00001 0.00001 0.00000
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15F 0 0.00002 0.00001 0.00001 0.00000
|
||
|
38 15F+1 0.00000 0.00000 0.00000 0.00000
|
||
|
39 15F-1 0.00008 0.00008 0.00000 0.00008
|
||
|
40 15F+2 0.00004 0.00002 0.00002 0.00000
|
||
|
41 15F-2 0.00000 0.00000 0.00000 0.00000
|
||
|
42 15F+3 0.00005 0.00003 0.00003 0.00000
|
||
|
43 15F-3 0.00014 0.00014 0.00000 0.00014
|
||
|
44 16F 0 0.00002 0.00001 0.00001 0.00000
|
||
|
45 16F+1 0.00000 0.00000 0.00000 0.00000
|
||
|
46 16F-1 0.00006 0.00006 0.00000 0.00006
|
||
|
47 16F+2 0.00003 0.00002 0.00002 0.00000
|
||
|
48 16F-2 0.00000 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00005 0.00002 0.00002 0.00000
|
||
|
50 16F-3 0.00010 0.00010 0.00000 0.00010
|
||
|
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>= 27.6794
|
||
|
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= -13.1435 YY= -10.9428 ZZ= -13.1435
|
||
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
||
|
XX= -0.7336 YY= 1.4672 ZZ= -0.7336
|
||
|
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= -15.4507 YYYY= -10.8844 ZZZZ= -15.4507 XXXY= 0.0000
|
||
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
||
|
ZZZY= 0.0000 XXYY= -4.3891 XXZZ= -5.1502 YYZZ= -4.3891
|
||
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
||
|
N-N= 0.000000000000D+00 E-N=-1.094313873621D+03 KE= 4.594648096864D+02
|
||
|
Symmetry AG KE= 3.240829154675D+02
|
||
|
Symmetry B1G KE= 3.120523363981D-37
|
||
|
Symmetry B2G KE=-2.575518050259D-54
|
||
|
Symmetry B3G KE= 3.120523363980D-37
|
||
|
Symmetry AU KE= 2.256078740389D-36
|
||
|
Symmetry B1U KE= 4.588967936401D+01
|
||
|
Symmetry B2U KE= 4.360253549085D+01
|
||
|
Symmetry B3U KE= 4.588967936401D+01
|
||
|
Orbital energies and kinetic energies (alpha):
|
||
|
1 2
|
||
|
1 (A1G)--O -104.891072 137.136843
|
||
|
2 (A1G)--O -10.613551 21.797959
|
||
|
3 (T1U)--O -8.098103 20.665282
|
||
|
4 (T1U)--O -8.074254 20.665282
|
||
|
5 (T1U)--O -8.074254 20.605599
|
||
|
6 (A1G)--O -1.132139 3.106655
|
||
|
7 O -0.569875 2.279557
|
||
|
8 O -0.506906 2.279557
|
||
|
9 O -0.506906 2.391338
|
||
|
10 V 0.106539 0.216563
|
||
|
11 V 0.114237 0.239461
|
||
|
12 V 0.114237 0.239461
|
||
|
13 V 0.121943 0.401382
|
||
|
14 V 0.315956 0.538119
|
||
|
15 (T2G)--V 0.323592 0.536472
|
||
|
16 (T2G)--V 0.323592 0.536472
|
||
|
17 V 0.341945 0.534207
|
||
|
18 (T2G)--V 0.341945 0.534207
|
||
|
19 V 0.587585 1.509928
|
||
|
20 V 0.617849 1.576951
|
||
|
21 V 0.617849 1.576951
|
||
|
22 V 0.855568 1.689148
|
||
|
23 (T2G)--V 0.869292 1.689788
|
||
|
24 (T2G)--V 0.869292 1.689788
|
||
|
25 V 0.888949 2.991558
|
||
|
26 (T2G)--V 0.904596 1.689812
|
||
|
27 V 0.904596 1.689812
|
||
|
28 V 1.141571 1.309735
|
||
|
29 V 1.145671 1.309326
|
||
|
30 V 1.145671 1.309326
|
||
|
31 (A2U)--V 1.158088 1.308876
|
||
|
32 V 1.158088 1.308876
|
||
|
33 V 1.178210 1.308196
|
||
|
34 V 1.178210 1.308196
|
||
|
35 V 2.442127 4.331033
|
||
|
36 (T2G)--V 2.454562 4.332507
|
||
|
37 (T2G)--V 2.454562 4.332507
|
||
|
38 (T2G)--V 2.491869 4.334747
|
||
|
39 V 2.491869 4.334747
|
||
|
40 (T1U)--V 2.590451 8.716655
|
||
|
41 (T1U)--V 2.639162 8.678728
|
||
|
42 (T1U)--V 2.639162 8.678728
|
||
|
43 V 2.978724 3.908991
|
||
|
44 V 2.985438 3.909504
|
||
|
45 V 2.985438 3.909504
|
||
|
46 (A2U)--V 3.005678 3.910105
|
||
|
47 V 3.005678 3.910105
|
||
|
48 V 3.038778 3.910784
|
||
|
49 V 3.038778 3.910784
|
||
|
50 (A1G)--V 5.002756 14.603770
|
||
|
Total kinetic energy from orbitals= 4.618561480101D+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 -2.778287 5.556573 -2.778287
|
||
|
--------------------------------------------------------
|
||
|
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 -2.7783 -145.409 -51.886 -48.503 1.0000 0.0000 0.0000
|
||
|
1 Cl(35) Bbb -2.7783 -145.409 -51.886 -48.503 0.0000 0.0000 1.0000
|
||
|
Bcc 5.5566 290.818 103.771 97.006 0.0000 1.0000 0.0000
|
||
|
|
||
|
|
||
|
---------------------------------------------------------------------------------
|
||
|
|
||
|
No NMR shielding tensors so no spin-rotation constants.
|
||
|
Leave Link 601 at Fri Apr 5 14:36:42 2019, MaxMem= 33554432 cpu: 0.3
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
||
|
1\1\GINC-COMPUTE-40-1\SP\ROCCSD(T)-FC1\Aug-CC-pVTZ\Cl1(2)\LOOS\05-Apr-
|
||
|
2019\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVTZ pop=full gfpr
|
||
|
int\\G2\\0,2\Cl\\Version=ES64L-G09RevD.01\HF=-459.4801984\MP2=-459.681
|
||
|
6758\MP3=-459.7011925\PUHF=-459.4801984\PMP2-0=-459.6816758\MP4SDQ=-45
|
||
|
9.70173\CCSD=-459.7013426\CCSD(T)=-459.7083185\RMSD=3.109e-09\PG=OH [O
|
||
|
(Cl1)]\\@
|
||
|
|
||
|
|
||
|
A true friend is someone who is there for
|
||
|
you when he'd rather be anywhere else.
|
||
|
-- Len Wein
|
||
|
Job cpu time: 0 days 0 hours 2 minutes 45.2 seconds.
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File lengths (MBytes): RWF= 64 Int= 0 D2E= 0 Chk= 1 Scr= 1
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Normal termination of Gaussian 09 at Fri Apr 5 14:36:42 2019.
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