1418 lines
83 KiB
Plaintext
1418 lines
83 KiB
Plaintext
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Entering Gaussian System, Link 0=g09
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Input=P.inp
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Output=P.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41714/Gau-1769.inp" -scrdir="/mnt/beegfs/tmpdir/41714/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 1770.
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Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
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Gaussian, Inc. All Rights Reserved.
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This is part of the Gaussian(R) 09 program. It is based on
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the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
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the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
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the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
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the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
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the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
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the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
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the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
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University), and the Gaussian 82(TM) system (copyright 1983,
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Carnegie Mellon University). Gaussian is a federally registered
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trademark of Gaussian, Inc.
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This software contains proprietary and confidential information,
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including trade secrets, belonging to Gaussian, Inc.
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This software is provided under written license and may be
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used, copied, transmitted, or stored only in accord with that
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written license.
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The following legend is applicable only to US Government
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contracts under FAR:
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RESTRICTED RIGHTS LEGEND
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Use, reproduction and disclosure by the US Government is
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subject to restrictions as set forth in subparagraphs (a)
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and (c) of the Commercial Computer Software - Restricted
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Rights clause in FAR 52.227-19.
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Gaussian, Inc.
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340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
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---------------------------------------------------------------
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Warning -- This program may not be used in any manner that
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competes with the business of Gaussian, Inc. or will provide
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assistance to any competitor of Gaussian, Inc. The licensee
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of this program is prohibited from giving any competitor of
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Gaussian, Inc. access to this program. By using this program,
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the user acknowledges that Gaussian, Inc. is engaged in the
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business of creating and licensing software in the field of
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computational chemistry and represents and warrants to the
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licensee that it is not a competitor of Gaussian, Inc. and that
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it will not use this program in any manner prohibited above.
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---------------------------------------------------------------
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Cite this work as:
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Gaussian 09, Revision D.01,
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M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
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M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
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G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
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A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
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M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
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Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
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J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
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K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
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K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
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M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
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V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
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O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
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R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
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P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
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O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
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and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
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******************************************
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Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
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27-Mar-2019
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******************************************
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-------------------------------------
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#p ROCCSD(T) cc-pVTZ pop=full gfprint
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-------------------------------------
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1/38=1/1;
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2/12=2,17=6,18=5,40=1/2;
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3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
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4//1;
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5/5=2,38=5/2;
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8/5=-1,6=4,9=120000,10=1/1,4;
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9/5=7,14=2/13;
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6/7=3/1;
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99/5=1,9=1/99;
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Leave Link 1 at Wed Mar 27 11:23:41 2019, MaxMem= 0 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
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--
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G2
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--
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Symbolic Z-matrix:
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Charge = 0 Multiplicity = 4
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P
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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= 31
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AtmWgt= 30.9737634
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NucSpn= 1
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AtZEff= 0.0000000
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NQMom= 0.0000000
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NMagM= 1.1316000
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AtZNuc= 15.0000000
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Leave Link 101 at Wed Mar 27 11:23:41 2019, MaxMem= 33554432 cpu: 0.2
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
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Input orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 15 0 0.000000 0.000000 0.000000
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---------------------------------------------------------------------
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Stoichiometry P(4)
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Framework group OH[O(P)]
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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 15 0 0.000000 0.000000 0.000000
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---------------------------------------------------------------------
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Leave Link 202 at Wed Mar 27 11:23:41 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
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Standard basis: CC-pVTZ (5D, 7F)
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Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
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Ernie: 12 primitive shells out of 60 were deleted.
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AO basis set (Overlap normalization):
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Atom P1 Shell 1 S 11 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
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0.3124000000D+06 0.5764091004D-04
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0.4680000000D+05 0.4478410293D-03
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0.1065000000D+05 0.2346978532D-02
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0.3018000000D+04 0.9772573146D-02
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0.9868000000D+03 0.3411096726D-01
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0.3574000000D+03 0.1000955474D+00
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0.1396000000D+03 0.2340950740D+00
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0.5763000000D+02 0.3818858240D+00
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0.2460000000D+02 0.3174111914D+00
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0.1012000000D+02 0.7089576183D-01
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0.1805000000D+01 0.4038263680D-02
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Atom P1 Shell 2 S 9 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
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0.3018000000D+04 -0.1081317431D-04
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0.9868000000D+03 -0.2023738393D-03
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0.3574000000D+03 -0.1662574110D-02
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0.1396000000D+03 -0.1076395590D-01
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0.5763000000D+02 -0.4608972279D-01
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0.2460000000D+02 -0.1034635888D+00
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0.1012000000D+02 0.5591776592D-01
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0.4283000000D+01 0.5310306353D+00
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0.1805000000D+01 0.5202543715D+00
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Atom P1 Shell 3 S 9 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
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0.3018000000D+04 -0.1892550663D-05
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0.9868000000D+03 0.5428187278D-05
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0.1396000000D+03 0.2660144015D-03
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0.5763000000D+02 0.9877977341D-03
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0.2460000000D+02 0.4720659090D-02
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0.1012000000D+02 -0.3298171869D-02
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0.4283000000D+01 -0.7260629942D-01
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0.1805000000D+01 -0.3366220404D+00
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0.2782000000D+00 0.1153296401D+01
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Atom P1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000
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0.6158000000D+00 0.1000000000D+01
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Atom P1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000
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0.1055000000D+00 0.1000000000D+01
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Atom P1 Shell 6 P 6 bf 6 - 8 0.000000000000 0.000000000000 0.000000000000
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0.5049000000D+03 0.2432259834D-02
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0.1194000000D+03 0.1929407536D-01
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0.3796000000D+02 0.8841910987D-01
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0.1395000000D+02 0.2545303458D+00
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0.5457000000D+01 0.4398877607D+00
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0.2177000000D+01 0.3832874854D+00
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Atom P1 Shell 7 P 6 bf 9 - 11 0.000000000000 0.000000000000 0.000000000000
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0.1194000000D+03 -0.9580976701D-04
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0.3796000000D+02 -0.7898985479D-03
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0.1395000000D+02 -0.6425118319D-02
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0.5457000000D+01 -0.1491216401D-01
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0.2177000000D+01 -0.3173538774D-01
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0.2877000000D+00 0.1011555363D+01
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Atom P1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.000000000000
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0.8010000000D+00 0.1000000000D+01
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Atom P1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.000000000000
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0.9714000000D-01 0.1000000000D+01
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Atom P1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.000000000000
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0.2160000000D+00 0.1000000000D+01
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Atom P1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.000000000000
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0.6520000000D+00 0.1000000000D+01
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Atom P1 Shell 12 F 1 bf 28 - 34 0.000000000000 0.000000000000 0.000000000000
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0.4520000000D+00 0.1000000000D+01
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There are 11 symmetry adapted cartesian basis functions of AG symmetry.
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There are 2 symmetry adapted cartesian basis functions of B1G symmetry.
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There are 2 symmetry adapted cartesian basis functions of B2G symmetry.
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There are 2 symmetry adapted cartesian basis functions of B3G symmetry.
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There are 1 symmetry adapted cartesian basis functions of AU symmetry.
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There are 7 symmetry adapted cartesian basis functions of B1U symmetry.
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There are 7 symmetry adapted cartesian basis functions of B2U symmetry.
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There are 7 symmetry adapted cartesian basis functions of B3U symmetry.
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There are 9 symmetry adapted basis functions of AG symmetry.
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There are 2 symmetry adapted basis functions of B1G symmetry.
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There are 2 symmetry adapted basis functions of B2G symmetry.
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There are 2 symmetry adapted basis functions of B3G symmetry.
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There are 1 symmetry adapted basis functions of AU symmetry.
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There are 6 symmetry adapted basis functions of B1U symmetry.
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There are 6 symmetry adapted basis functions of B2U symmetry.
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There are 6 symmetry adapted basis functions of B3U symmetry.
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34 basis functions, 95 primitive gaussians, 39 cartesian basis functions
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9 alpha electrons 6 beta electrons
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nuclear repulsion energy 0.0000000000 Hartrees.
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IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
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ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
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IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
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NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
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Integral buffers will be 131072 words long.
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Raffenetti 2 integral format.
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Two-electron integral symmetry is turned on.
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Leave Link 301 at Wed Mar 27 11:23:41 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
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NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
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NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
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One-electron integrals computed using PRISM.
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NBasis= 34 RedAO= T EigKep= 7.94D-02 NBF= 9 2 2 2 1 6 6 6
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NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 9 2 2 2 1 6 6 6
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Leave Link 302 at Wed Mar 27 11:23:42 2019, MaxMem= 33554432 cpu: 0.2
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
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DipDrv: MaxL=1.
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Leave Link 303 at Wed Mar 27 11:23:42 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 9.71D-02 ExpMax= 3.12D+05 ExpMxC= 9.87D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
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Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
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HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
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ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
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FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
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NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
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wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
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NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
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Petite list used in FoFCou.
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Harris En= -340.226120621549
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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) (EG) (EG) (T2G) (T2G) (T2G) (?A) (?A) (?A)
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(A2U) (?A) (?A) (?A) (T1U) (T1U) (T1U) (A1G)
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The electronic state of the initial guess is 4-A1G.
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Leave Link 401 at Wed Mar 27 11:23:42 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=2179121.
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IVT= 24221 IEndB= 24221 NGot= 33554432 MDV= 33477488
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LenX= 33477488 LenY= 33475526
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Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
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Requested convergence on MAX density matrix=1.00D-06.
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Requested convergence on energy=1.00D-06.
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No special actions if energy rises.
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FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
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NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
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wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
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NMat0= 1 NMatS0= 595 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
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Petite list used in FoFCou.
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Cycle 1 Pass 1 IDiag 1:
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E= -340.697011537773
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DIIS: error= 7.70D-02 at cycle 1 NSaved= 1.
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NSaved= 1 IEnMin= 1 EnMin= -340.697011537773 IErMin= 1 ErrMin= 7.70D-02
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ErrMax= 7.70D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.76D-02 BMatP= 7.76D-02
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IDIUse=3 WtCom= 2.30D-01 WtEn= 7.70D-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= 0.492 Goal= None Shift= 0.000
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GapD= 0.492 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
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RMSDP=5.95D-03 MaxDP=9.66D-02 OVMax= 5.30D-02
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Cycle 2 Pass 1 IDiag 1:
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E= -340.715390748952 Delta-E= -0.018379211179 Rises=F Damp=F
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DIIS: error= 5.60D-03 at cycle 2 NSaved= 2.
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NSaved= 2 IEnMin= 2 EnMin= -340.715390748952 IErMin= 2 ErrMin= 5.60D-03
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ErrMax= 5.60D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-03 BMatP= 7.76D-02
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IDIUse=3 WtCom= 9.44D-01 WtEn= 5.60D-02
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Coeff-Com: 0.445D-01 0.956D+00
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Coeff-En: 0.000D+00 0.100D+01
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Coeff: 0.420D-01 0.958D+00
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Gap= 0.493 Goal= None Shift= 0.000
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RMSDP=1.00D-03 MaxDP=1.23D-02 DE=-1.84D-02 OVMax= 1.25D-02
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Cycle 3 Pass 1 IDiag 1:
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||
|
E= -340.715948178285 Delta-E= -0.000557429333 Rises=F Damp=F
|
||
|
DIIS: error= 1.51D-03 at cycle 3 NSaved= 3.
|
||
|
NSaved= 3 IEnMin= 3 EnMin= -340.715948178285 IErMin= 3 ErrMin= 1.51D-03
|
||
|
ErrMax= 1.51D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.78D-05 BMatP= 1.03D-03
|
||
|
IDIUse=3 WtCom= 9.85D-01 WtEn= 1.51D-02
|
||
|
Coeff-Com: -0.881D-02 0.137D+00 0.872D+00
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: -0.868D-02 0.135D+00 0.873D+00
|
||
|
Gap= 0.494 Goal= None Shift= 0.000
|
||
|
RMSDP=2.69D-04 MaxDP=4.68D-03 DE=-5.57D-04 OVMax= 3.93D-03
|
||
|
|
||
|
Cycle 4 Pass 1 IDiag 1:
|
||
|
E= -340.715983428343 Delta-E= -0.000035250059 Rises=F Damp=F
|
||
|
DIIS: error= 1.52D-04 at cycle 4 NSaved= 4.
|
||
|
NSaved= 4 IEnMin= 4 EnMin= -340.715983428343 IErMin= 4 ErrMin= 1.52D-04
|
||
|
ErrMax= 1.52D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.97D-07 BMatP= 4.78D-05
|
||
|
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.52D-03
|
||
|
Coeff-Com: -0.205D-03-0.110D-01 0.131D-01 0.998D+00
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: -0.205D-03-0.110D-01 0.131D-01 0.998D+00
|
||
|
Gap= 0.494 Goal= None Shift= 0.000
|
||
|
RMSDP=2.67D-05 MaxDP=3.87D-04 DE=-3.53D-05 OVMax= 3.08D-04
|
||
|
|
||
|
Cycle 5 Pass 1 IDiag 1:
|
||
|
E= -340.715983788869 Delta-E= -0.000000360526 Rises=F Damp=F
|
||
|
DIIS: error= 1.37D-05 at cycle 5 NSaved= 5.
|
||
|
NSaved= 5 IEnMin= 5 EnMin= -340.715983788869 IErMin= 5 ErrMin= 1.37D-05
|
||
|
ErrMax= 1.37D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.66D-09 BMatP= 2.97D-07
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.238D-03-0.391D-03-0.190D-01-0.885D-01 0.111D+01
|
||
|
Coeff: 0.238D-03-0.391D-03-0.190D-01-0.885D-01 0.111D+01
|
||
|
Gap= 0.494 Goal= None Shift= 0.000
|
||
|
RMSDP=4.43D-06 MaxDP=6.04D-05 DE=-3.61D-07 OVMax= 5.45D-05
|
||
|
|
||
|
Cycle 6 Pass 1 IDiag 1:
|
||
|
E= -340.715983797144 Delta-E= -0.000000008275 Rises=F Damp=F
|
||
|
DIIS: error= 1.49D-06 at cycle 6 NSaved= 6.
|
||
|
NSaved= 6 IEnMin= 6 EnMin= -340.715983797144 IErMin= 6 ErrMin= 1.49D-06
|
||
|
ErrMax= 1.49D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.85D-11 BMatP= 5.66D-09
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.939D-05 0.162D-03 0.810D-03-0.102D-01-0.503D-01 0.106D+01
|
||
|
Coeff: -0.939D-05 0.162D-03 0.810D-03-0.102D-01-0.503D-01 0.106D+01
|
||
|
Gap= 0.494 Goal= None Shift= 0.000
|
||
|
RMSDP=3.93D-07 MaxDP=8.57D-06 DE=-8.27D-09 OVMax= 5.00D-06
|
||
|
|
||
|
Cycle 7 Pass 1 IDiag 1:
|
||
|
E= -340.715983797193 Delta-E= -0.000000000050 Rises=F Damp=F
|
||
|
DIIS: error= 3.08D-08 at cycle 7 NSaved= 7.
|
||
|
NSaved= 7 IEnMin= 7 EnMin= -340.715983797193 IErMin= 7 ErrMin= 3.08D-08
|
||
|
ErrMax= 3.08D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-14 BMatP= 2.85D-11
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.577D-06-0.109D-04-0.544D-04 0.828D-03 0.233D-02-0.834D-01
|
||
|
Coeff-Com: 0.108D+01
|
||
|
Coeff: 0.577D-06-0.109D-04-0.544D-04 0.828D-03 0.233D-02-0.834D-01
|
||
|
Coeff: 0.108D+01
|
||
|
Gap= 0.494 Goal= None Shift= 0.000
|
||
|
RMSDP=1.27D-08 MaxDP=3.05D-07 DE=-4.96D-11 OVMax= 1.08D-07
|
||
|
|
||
|
Cycle 8 Pass 1 IDiag 1:
|
||
|
E= -340.715983797193 Delta-E= 0.000000000000 Rises=F Damp=F
|
||
|
DIIS: error= 1.07D-09 at cycle 8 NSaved= 8.
|
||
|
NSaved= 8 IEnMin= 7 EnMin= -340.715983797193 IErMin= 8 ErrMin= 1.07D-09
|
||
|
ErrMax= 1.07D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-17 BMatP= 2.12D-14
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.466D-07 0.810D-06 0.429D-05-0.621D-04-0.207D-03 0.665D-02
|
||
|
Coeff-Com: -0.964D-01 0.109D+01
|
||
|
Coeff: -0.466D-07 0.810D-06 0.429D-05-0.621D-04-0.207D-03 0.665D-02
|
||
|
Coeff: -0.964D-01 0.109D+01
|
||
|
Gap= 0.494 Goal= None Shift= 0.000
|
||
|
RMSDP=2.89D-10 MaxDP=6.65D-09 DE= 3.98D-13 OVMax= 1.97D-09
|
||
|
|
||
|
SCF Done: E(ROHF) = -340.715983797 A.U. after 8 cycles
|
||
|
NFock= 8 Conv=0.29D-09 -V/T= 2.0000
|
||
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.5000 <S**2>= 3.7500 S= 1.5000
|
||
|
<L.S>= 0.000000000000E+00
|
||
|
KE= 3.407160905624D+02 PE=-8.122264019324D+02 EE= 1.307943275727D+02
|
||
|
Annihilation of the first spin contaminant:
|
||
|
S**2 before annihilation 3.7500, after 3.7500
|
||
|
Leave Link 502 at Wed Mar 27 11:23:43 2019, MaxMem= 33554432 cpu: 0.6
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
||
|
Windowed orbitals will be sorted by symmetry type.
|
||
|
GenMOA: NOpAll= 48 NOp2=8 NOpUse= 48 JSym2X=1
|
||
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
||
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
||
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
||
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
||
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
||
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||
|
Petite list used in FoFCou.
|
||
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.5000 <S**2>= 3.7500 S= 1.5000
|
||
|
ExpMin= 9.71D-02 ExpMax= 3.12D+05 ExpMxC= 9.87D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
||
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
|
||
|
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
||
|
Largest valence mixing into a core orbital is 5.10D-04
|
||
|
Largest core mixing into a valence orbital is 1.90D-04
|
||
|
Largest valence mixing into a core orbital is 5.96D-04
|
||
|
Largest core mixing into a valence orbital is 2.76D-04
|
||
|
Range of M.O.s used for correlation: 6 34
|
||
|
NBasis= 34 NAE= 9 NBE= 6 NFC= 5 NFV= 0
|
||
|
NROrb= 29 NOA= 4 NOB= 1 NVA= 25 NVB= 28
|
||
|
Singles contribution to E2= -0.2068194961D-03
|
||
|
Leave Link 801 at Wed Mar 27 11:23:43 2019, MaxMem= 33554432 cpu: 0.5
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
||
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
||
|
Semi-Direct transformation.
|
||
|
ModeAB= 2 MOrb= 4 LenV= 33296831
|
||
|
LASXX= 5449 LTotXX= 5449 LenRXX= 5449
|
||
|
LTotAB= 6378 MaxLAS= 90480 LenRXY= 90480
|
||
|
NonZer= 100572 LenScr= 720896 LnRSAI= 0
|
||
|
LnScr1= 0 LExtra= 0 Total= 816825
|
||
|
MaxDsk= -1 SrtSym= F ITran= 4
|
||
|
DoSDTr: NPSUse= 1
|
||
|
JobTyp=1 Pass 1: I= 1 to 4.
|
||
|
(rs|ai) integrals will be sorted in core.
|
||
|
Complete sort for first half transformation.
|
||
|
First half transformation complete.
|
||
|
Complete sort for second half transformation.
|
||
|
Second half transformation complete.
|
||
|
ModeAB= 2 MOrb= 1 LenV= 33296831
|
||
|
LASXX= 1504 LTotXX= 1504 LenRXX= 22620
|
||
|
LTotAB= 1303 MaxLAS= 22620 LenRXY= 1303
|
||
|
NonZer= 25143 LenScr= 720896 LnRSAI= 0
|
||
|
LnScr1= 0 LExtra= 0 Total= 744819
|
||
|
MaxDsk= -1 SrtSym= F ITran= 4
|
||
|
DoSDTr: NPSUse= 1
|
||
|
JobTyp=2 Pass 1: I= 1 to 1.
|
||
|
(rs|ai) integrals will be sorted in core.
|
||
|
Complete sort for first half transformation.
|
||
|
First half transformation complete.
|
||
|
Complete sort for second half transformation.
|
||
|
Second half transformation complete.
|
||
|
Spin components of T(2) and E(2):
|
||
|
alpha-alpha T2 = 0.1161009471D-01 E2= -0.2271968530D-01
|
||
|
alpha-beta T2 = 0.3145846854D-01 E2= -0.6059811620D-01
|
||
|
beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00
|
||
|
ANorm= 0.1021350541D+01
|
||
|
E2 = -0.8352462099D-01 EUMP2 = -0.34079950841819D+03
|
||
|
(S**2,0)= 0.37500D+01 (S**2,1)= 0.37500D+01
|
||
|
E(PUHF)= -0.34071598380D+03 E(PMP2)= -0.34079950842D+03
|
||
|
Leave Link 804 at Wed Mar 27 11:23:44 2019, MaxMem= 33554432 cpu: 0.9
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
||
|
CIDS: MDV= 33554432.
|
||
|
Frozen-core window: NFC= 5 NFV= 0.
|
||
|
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
||
|
Using original routines for 1st iteration, S=T.
|
||
|
Using DD4UQ or CC4UQ for 2nd and later iterations.
|
||
|
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=2123824.
|
||
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
|
||
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
||
|
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
|
||
|
NMat0= 1 NMatS0= 595 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||
|
Petite list used in FoFCou.
|
||
|
CCSD(T)
|
||
|
=======
|
||
|
Iterations= 50 Convergence= 0.100D-06
|
||
|
Iteration Nr. 1
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 14
|
||
|
NAB= 4 NAA= 6 NBB= 0.
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 14
|
||
|
NAB= 4 NAA= 6 NBB= 0.
|
||
|
MP4(R+Q)= 0.19390553D-01
|
||
|
Maximum subspace dimension= 5
|
||
|
Norm of the A-vectors is 2.0692497D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.0808413173
|
||
|
E3= -0.16621009D-01 EROMP3= -0.34081612943D+03
|
||
|
E4(SDQ)= -0.16777579D-02 ROMP4(SDQ)= -0.34081780718D+03
|
||
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
||
|
DE(Corr)= -0.80752210E-01 E(Corr)= -340.79673601
|
||
|
NORM(A)= 0.10198519D+01
|
||
|
Iteration Nr. 2
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 14
|
||
|
NAB= 4 NAA= 6 NBB= 0.
|
||
|
Norm of the A-vectors is 1.2920435D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.0837972993
|
||
|
DE(Corr)= -0.96955149E-01 E(CORR)= -340.81293895 Delta=-1.62D-02
|
||
|
NORM(A)= 0.10214505D+01
|
||
|
Iteration Nr. 3
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 14
|
||
|
NAB= 4 NAA= 6 NBB= 0.
|
||
|
Norm of the A-vectors is 1.1078323D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.0956689956
|
||
|
DE(Corr)= -0.97538535E-01 E(CORR)= -340.81352233 Delta=-5.83D-04
|
||
|
NORM(A)= 0.10289380D+01
|
||
|
Iteration Nr. 4
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 14
|
||
|
NAB= 4 NAA= 6 NBB= 0.
|
||
|
Norm of the A-vectors is 3.5027476D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.0979330703
|
||
|
DE(Corr)= -0.10005020 E(CORR)= -340.81603400 Delta=-2.51D-03
|
||
|
NORM(A)= 0.10305833D+01
|
||
|
Iteration Nr. 5
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 14
|
||
|
NAB= 4 NAA= 6 NBB= 0.
|
||
|
Norm of the A-vectors is 2.0808753D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.1014105598
|
||
|
DE(Corr)= -0.10053076 E(CORR)= -340.81651456 Delta=-4.81D-04
|
||
|
NORM(A)= 0.10331539D+01
|
||
|
Iteration Nr. 6
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 14
|
||
|
NAB= 4 NAA= 6 NBB= 0.
|
||
|
Norm of the A-vectors is 1.4457537D-03 conv= 1.00D-05.
|
||
|
RLE energy= -0.1011748397
|
||
|
DE(Corr)= -0.10123066 E(CORR)= -340.81721446 Delta=-7.00D-04
|
||
|
NORM(A)= 0.10329727D+01
|
||
|
Iteration Nr. 7
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 14
|
||
|
NAB= 4 NAA= 6 NBB= 0.
|
||
|
Norm of the A-vectors is 7.2587250D-05 conv= 1.00D-05.
|
||
|
RLE energy= -0.1011858798
|
||
|
DE(Corr)= -0.10118295 E(CORR)= -340.81716675 Delta= 4.77D-05
|
||
|
NORM(A)= 0.10329815D+01
|
||
|
Iteration Nr. 8
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 14
|
||
|
NAB= 4 NAA= 6 NBB= 0.
|
||
|
Norm of the A-vectors is 1.0298757D-05 conv= 1.00D-05.
|
||
|
RLE energy= -0.1011850250
|
||
|
DE(Corr)= -0.10118530 E(CORR)= -340.81716910 Delta=-2.35D-06
|
||
|
NORM(A)= 0.10329808D+01
|
||
|
Iteration Nr. 9
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 14
|
||
|
NAB= 4 NAA= 6 NBB= 0.
|
||
|
Norm of the A-vectors is 1.9435059D-06 conv= 1.00D-05.
|
||
|
RLE energy= -0.1011851563
|
||
|
DE(Corr)= -0.10118513 E(CORR)= -340.81716893 Delta= 1.72D-07
|
||
|
NORM(A)= 0.10329809D+01
|
||
|
Iteration Nr. 10
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 14
|
||
|
NAB= 4 NAA= 6 NBB= 0.
|
||
|
Norm of the A-vectors is 3.7315297D-07 conv= 1.00D-05.
|
||
|
RLE energy= -0.1011851548
|
||
|
DE(Corr)= -0.10118516 E(CORR)= -340.81716895 Delta=-2.49D-08
|
||
|
NORM(A)= 0.10329809D+01
|
||
|
CI/CC converged in 10 iterations to DelEn=-2.49D-08 Conv= 1.00D-07 ErrA1= 3.73D-07 Conv= 1.00D-05
|
||
|
Largest amplitude= 6.09D-02
|
||
|
Time for triples= 4.48 seconds.
|
||
|
T4(CCSD)= -0.37883880D-02
|
||
|
T5(CCSD)= 0.51655693D-05
|
||
|
CCSD(T)= -0.34082095217D+03
|
||
|
Discarding MO integrals.
|
||
|
Leave Link 913 at Wed Mar 27 11:24:00 2019, MaxMem= 33554432 cpu: 7.7
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
||
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
||
|
|
||
|
**********************************************************************
|
||
|
|
||
|
Population analysis using the SCF density.
|
||
|
|
||
|
**********************************************************************
|
||
|
|
||
|
Orbital symmetries:
|
||
|
Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U)
|
||
|
(T1U)
|
||
|
Virtual (A1G) (T1U) (T1U) (T1U) (EG) (EG) (T2G) (T2G)
|
||
|
(T2G) (EG) (EG) (T2G) (T2G) (T2G) (A2U) (?A) (?A)
|
||
|
(?A) (?A) (?A) (?A) (T1U) (T1U) (T1U) (A1G)
|
||
|
The electronic state is 4-A1G.
|
||
|
Alpha occ. eigenvalues -- -79.97829 -7.52081 -5.41872 -5.41872 -5.41872
|
||
|
Alpha occ. eigenvalues -- -0.83465 -0.39116 -0.39116 -0.39116
|
||
|
Alpha virt. eigenvalues -- 0.37002 0.38679 0.38679 0.38679 0.39770
|
||
|
Alpha virt. eigenvalues -- 0.39770 0.39770 0.39770 0.39770 1.48821
|
||
|
Alpha virt. eigenvalues -- 1.48821 1.48821 1.48821 1.48821 1.54623
|
||
|
Alpha virt. eigenvalues -- 1.54623 1.54623 1.54623 1.54623 1.54623
|
||
|
Alpha virt. eigenvalues -- 1.54623 2.18863 2.18863 2.18863 2.92094
|
||
|
Molecular Orbital Coefficients:
|
||
|
1 2 3 4 5
|
||
|
(A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O
|
||
|
Eigenvalues -- -79.97829 -7.52081 -5.41872 -5.41872 -5.41872
|
||
|
1 1 P 1S 1.00104 -0.27256 0.00000 0.00000 0.00000
|
||
|
2 2S -0.00340 0.99487 0.00000 0.00000 0.00000
|
||
|
3 3S 0.00038 -0.00831 0.00000 0.00000 0.00000
|
||
|
4 4S -0.00083 0.06052 0.00000 0.00000 0.00000
|
||
|
5 5S -0.00011 0.00191 0.00000 0.00000 0.00000
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.96095 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.96095 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.96095
|
||
|
9 7PX 0.00000 0.00000 0.00000 -0.00375 0.00000
|
||
|
10 7PY 0.00000 0.00000 -0.00375 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 -0.00375
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.07727 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.07727 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.07727
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00160 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00160 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00160
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 7 8 9 10
|
||
|
(A1G)--O (T1U)--O (T1U)--O (T1U)--O (A1G)--V
|
||
|
Eigenvalues -- -0.83465 -0.39116 -0.39116 -0.39116 0.37002
|
||
|
1 1 P 1S 0.07480 0.00000 0.00000 0.00000 -0.08470
|
||
|
2 2S -0.28647 0.00000 0.00000 0.00000 -0.16477
|
||
|
3 3S 0.60774 0.00000 0.00000 0.00000 -1.80676
|
||
|
4 4S 0.07417 0.00000 0.00000 0.00000 -0.04333
|
||
|
5 5S 0.40474 0.00000 0.00000 0.00000 1.95655
|
||
|
6 6PX 0.00000 0.00000 0.00000 -0.22828 0.00000
|
||
|
7 6PY 0.00000 -0.22828 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.00000 -0.22828 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.57039 0.00000
|
||
|
10 7PY 0.00000 0.57039 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.00000 0.57039 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.15348 0.00000
|
||
|
13 8PY 0.00000 0.15348 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00000 0.15348 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.42244 0.00000
|
||
|
16 9PY 0.00000 0.42244 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.42244 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 12 13 14 15
|
||
|
(T1U)--V (T1U)--V (T1U)--V (EG)--V (EG)--V
|
||
|
Eigenvalues -- 0.38679 0.38679 0.38679 0.39770 0.39770
|
||
|
1 1 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 6PX 0.13913 0.00000 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.13913 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.13913 0.00000 0.00000 0.00000
|
||
|
9 7PX -1.23207 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 -1.23207 0.00000 0.00000
|
||
|
11 7PZ 0.00000 -1.23207 0.00000 0.00000 0.00000
|
||
|
12 8PX -0.00935 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 -0.00935 0.00000 0.00000
|
||
|
14 8PZ 0.00000 -0.00935 0.00000 0.00000 0.00000
|
||
|
15 9PX 1.36673 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 1.36673 0.00000 0.00000
|
||
|
17 9PZ 0.00000 1.36673 0.00000 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.84126 -0.40779
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.40779 0.84126
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.09242 -0.04480
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.04480 0.09242
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 17 18 19 20
|
||
|
(T2G)--V (T2G)--V (T2G)--V (EG)--V (EG)--V
|
||
|
Eigenvalues -- 0.39770 0.39770 0.39770 1.48821 1.48821
|
||
|
1 1 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00000 -0.56275 -0.61263
|
||
|
19 10D+1 0.00000 0.93488 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.93488 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 -0.61263 0.56275
|
||
|
22 10D-2 0.00000 0.00000 0.93488 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.84371 0.91848
|
||
|
24 11D+1 0.00000 0.10270 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.10270 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.91848 -0.84371
|
||
|
27 11D-2 0.00000 0.00000 0.10270 0.00000 0.00000
|
||
|
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 22 23 24 25
|
||
|
(T2G)--V (T2G)--V (T2G)--V (A2U)--V V
|
||
|
Eigenvalues -- 1.48821 1.48821 1.48821 1.54623 1.54623
|
||
|
1 1 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 -0.83186 0.00000 0.00000 0.00000
|
||
|
20 10D-1 -0.83186 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 -0.83186 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 1.24718 0.00000 0.00000 0.00000
|
||
|
25 11D-1 1.24718 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 1.24718 0.00000 0.00000
|
||
|
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.99758
|
||
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 -0.06959
|
||
|
32 12F-2 0.00000 0.00000 0.00000 1.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 27 28 29 30
|
||
|
V V V V V
|
||
|
Eigenvalues -- 1.54623 1.54623 1.54623 1.54623 1.54623
|
||
|
1 1 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12F 0 0.00000 0.00000 0.00000 0.06959 0.00000
|
||
|
29 12F+1 0.00000 0.47524 0.87986 0.00000 0.00000
|
||
|
30 12F-1 0.99995 0.00000 0.00000 0.00000 -0.00954
|
||
|
31 12F+2 0.00000 0.00000 0.00000 0.99758 0.00000
|
||
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.87986 -0.47524 0.00000 0.00000
|
||
|
34 12F-3 0.00954 0.00000 0.00000 0.00000 0.99995
|
||
|
31 32 33 34
|
||
|
(T1U)--V (T1U)--V (T1U)--V (A1G)--V
|
||
|
Eigenvalues -- 2.18863 2.18863 2.18863 2.92094
|
||
|
1 1 P 1S 0.00000 0.00000 0.00000 0.01117
|
||
|
2 2S 0.00000 0.00000 0.00000 -2.40322
|
||
|
3 3S 0.00000 0.00000 0.00000 -3.45470
|
||
|
4 4S 0.00000 0.00000 0.00000 3.57062
|
||
|
5 5S 0.00000 0.00000 0.00000 1.41915
|
||
|
6 6PX 0.00000 -0.71202 0.00000 0.00000
|
||
|
7 6PY -0.71202 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.00000 -0.71202 0.00000
|
||
|
9 7PX 0.00000 -1.75836 0.00000 0.00000
|
||
|
10 7PY -1.75836 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.00000 -1.75836 0.00000
|
||
|
12 8PX 0.00000 1.85933 0.00000 0.00000
|
||
|
13 8PY 1.85933 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00000 1.85933 0.00000
|
||
|
15 9PX 0.00000 0.64908 0.00000 0.00000
|
||
|
16 9PY 0.64908 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.64908 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12F 0 0.00000 0.00000 0.00000 0.00000
|
||
|
29 12F+1 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12F-1 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12F+2 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12F-2 0.00000 0.00000 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00000 0.00000
|
||
|
Alpha Density Matrix:
|
||
|
1 2 3 4 5
|
||
|
1 1 P 1S 1.08196
|
||
|
2 2S -0.29599 1.07183
|
||
|
3 3S 0.04811 -0.18236 0.36942
|
||
|
4 4S -0.01178 0.03896 0.04457 0.00916
|
||
|
5 5S 0.02965 -0.11404 0.24596 0.03014 0.16382
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 7 8 9 10
|
||
|
6 6PX 0.97554
|
||
|
7 6PY 0.00000 0.97554
|
||
|
8 6PZ 0.00000 0.00000 0.97554
|
||
|
9 7PX -0.13381 0.00000 0.00000 0.32536
|
||
|
10 7PY 0.00000 -0.13381 0.00000 0.00000 0.32536
|
||
|
11 7PZ 0.00000 0.00000 -0.13381 0.00000 0.00000
|
||
|
12 8PX 0.03922 0.00000 0.00000 0.08726 0.00000
|
||
|
13 8PY 0.00000 0.03922 0.00000 0.00000 0.08726
|
||
|
14 8PZ 0.00000 0.00000 0.03922 0.00000 0.00000
|
||
|
15 9PX -0.09490 0.00000 0.00000 0.24095 0.00000
|
||
|
16 9PY 0.00000 -0.09490 0.00000 0.00000 0.24095
|
||
|
17 9PZ 0.00000 0.00000 -0.09490 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 12 13 14 15
|
||
|
11 7PZ 0.32536
|
||
|
12 8PX 0.00000 0.02953
|
||
|
13 8PY 0.00000 0.00000 0.02953
|
||
|
14 8PZ 0.08726 0.00000 0.00000 0.02953
|
||
|
15 9PX 0.00000 0.06496 0.00000 0.00000 0.17846
|
||
|
16 9PY 0.00000 0.00000 0.06496 0.00000 0.00000
|
||
|
17 9PZ 0.24095 0.00000 0.00000 0.06496 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 17 18 19 20
|
||
|
16 9PY 0.17846
|
||
|
17 9PZ 0.00000 0.17846
|
||
|
18 10D 0 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 22 23 24 25
|
||
|
21 10D+2 0.00000
|
||
|
22 10D-2 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 27 28 29 30
|
||
|
26 11D+2 0.00000
|
||
|
27 11D-2 0.00000 0.00000
|
||
|
28 12F 0 0.00000 0.00000 0.00000
|
||
|
29 12F+1 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 32 33 34
|
||
|
31 12F+2 0.00000
|
||
|
32 12F-2 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00000 0.00000
|
||
|
Beta Density Matrix:
|
||
|
1 2 3 4 5
|
||
|
1 1 P 1S 1.08196
|
||
|
2 2S -0.29599 1.07183
|
||
|
3 3S 0.04811 -0.18236 0.36942
|
||
|
4 4S -0.01178 0.03896 0.04457 0.00916
|
||
|
5 5S 0.02965 -0.11404 0.24596 0.03014 0.16382
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 7 8 9 10
|
||
|
6 6PX 0.92343
|
||
|
7 6PY 0.00000 0.92343
|
||
|
8 6PZ 0.00000 0.00000 0.92343
|
||
|
9 7PX -0.00360 0.00000 0.00000 0.00001
|
||
|
10 7PY 0.00000 -0.00360 0.00000 0.00000 0.00001
|
||
|
11 7PZ 0.00000 0.00000 -0.00360 0.00000 0.00000
|
||
|
12 8PX 0.07426 0.00000 0.00000 -0.00029 0.00000
|
||
|
13 8PY 0.00000 0.07426 0.00000 0.00000 -0.00029
|
||
|
14 8PZ 0.00000 0.00000 0.07426 0.00000 0.00000
|
||
|
15 9PX 0.00154 0.00000 0.00000 -0.00001 0.00000
|
||
|
16 9PY 0.00000 0.00154 0.00000 0.00000 -0.00001
|
||
|
17 9PZ 0.00000 0.00000 0.00154 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 12 13 14 15
|
||
|
11 7PZ 0.00001
|
||
|
12 8PX 0.00000 0.00597
|
||
|
13 8PY 0.00000 0.00000 0.00597
|
||
|
14 8PZ -0.00029 0.00000 0.00000 0.00597
|
||
|
15 9PX 0.00000 0.00012 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00012 0.00000 0.00000
|
||
|
17 9PZ -0.00001 0.00000 0.00000 0.00012 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 17 18 19 20
|
||
|
16 9PY 0.00000
|
||
|
17 9PZ 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 22 23 24 25
|
||
|
21 10D+2 0.00000
|
||
|
22 10D-2 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 27 28 29 30
|
||
|
26 11D+2 0.00000
|
||
|
27 11D-2 0.00000 0.00000
|
||
|
28 12F 0 0.00000 0.00000 0.00000
|
||
|
29 12F+1 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 32 33 34
|
||
|
31 12F+2 0.00000
|
||
|
32 12F-2 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00000 0.00000
|
||
|
Full Mulliken population analysis:
|
||
|
1 2 3 4 5
|
||
|
1 1 P 1S 2.16391
|
||
|
2 2S -0.15958 2.14367
|
||
|
3 3S -0.00343 -0.05131 0.73884
|
||
|
4 4S -0.00305 0.05492 0.06371 0.01833
|
||
|
5 5S 0.00213 -0.05692 0.42153 0.03581 0.32764
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 7 8 9 10
|
||
|
6 6PX 1.89896
|
||
|
7 6PY 0.00000 1.89896
|
||
|
8 6PZ 0.00000 0.00000 1.89896
|
||
|
9 7PX -0.02054 0.00000 0.00000 0.32537
|
||
|
10 7PY 0.00000 -0.02054 0.00000 0.00000 0.32537
|
||
|
11 7PZ 0.00000 0.00000 -0.02054 0.00000 0.00000
|
||
|
12 8PX 0.05488 0.00000 0.00000 0.06165 0.00000
|
||
|
13 8PY 0.00000 0.05488 0.00000 0.00000 0.06165
|
||
|
14 8PZ 0.00000 0.00000 0.05488 0.00000 0.00000
|
||
|
15 9PX -0.00546 0.00000 0.00000 0.17054 0.00000
|
||
|
16 9PY 0.00000 -0.00546 0.00000 0.00000 0.17054
|
||
|
17 9PZ 0.00000 0.00000 -0.00546 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 12 13 14 15
|
||
|
11 7PZ 0.32537
|
||
|
12 8PX 0.00000 0.03550
|
||
|
13 8PY 0.00000 0.00000 0.03550
|
||
|
14 8PZ 0.06165 0.00000 0.00000 0.03550
|
||
|
15 9PX 0.00000 0.01979 0.00000 0.00000 0.17846
|
||
|
16 9PY 0.00000 0.00000 0.01979 0.00000 0.00000
|
||
|
17 9PZ 0.17054 0.00000 0.00000 0.01979 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 17 18 19 20
|
||
|
16 9PY 0.17846
|
||
|
17 9PZ 0.00000 0.17846
|
||
|
18 10D 0 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 22 23 24 25
|
||
|
21 10D+2 0.00000
|
||
|
22 10D-2 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 27 28 29 30
|
||
|
26 11D+2 0.00000
|
||
|
27 11D-2 0.00000 0.00000
|
||
|
28 12F 0 0.00000 0.00000 0.00000
|
||
|
29 12F+1 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 32 33 34
|
||
|
31 12F+2 0.00000
|
||
|
32 12F-2 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00000 0.00000
|
||
|
Gross orbital populations:
|
||
|
Total Alpha Beta Spin
|
||
|
1 1 P 1S 1.99998 0.99999 0.99999 0.00000
|
||
|
2 2S 1.93078 0.96539 0.96539 0.00000
|
||
|
3 3S 1.16934 0.58467 0.58467 0.00000
|
||
|
4 4S 0.16971 0.08486 0.08486 0.00000
|
||
|
5 5S 0.73019 0.36509 0.36509 0.00000
|
||
|
6 6PX 1.92784 0.96895 0.95889 0.01006
|
||
|
7 6PY 1.92784 0.96895 0.95889 0.01006
|
||
|
8 6PZ 1.92784 0.96895 0.95889 0.01006
|
||
|
9 7PX 0.53701 0.53775 -0.00073 0.53848
|
||
|
10 7PY 0.53701 0.53775 -0.00073 0.53848
|
||
|
11 7PZ 0.53701 0.53775 -0.00073 0.53848
|
||
|
12 8PX 0.17182 0.13011 0.04172 0.08839
|
||
|
13 8PY 0.17182 0.13011 0.04172 0.08839
|
||
|
14 8PZ 0.17182 0.13011 0.04172 0.08839
|
||
|
15 9PX 0.36332 0.36320 0.00013 0.36307
|
||
|
16 9PY 0.36332 0.36320 0.00013 0.36307
|
||
|
17 9PZ 0.36332 0.36320 0.00013 0.36307
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12F 0 0.00000 0.00000 0.00000 0.00000
|
||
|
29 12F+1 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12F-1 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12F+2 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12F-2 0.00000 0.00000 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00000 0.00000
|
||
|
Condensed to atoms (all electrons):
|
||
|
1
|
||
|
1 P 15.000000
|
||
|
Atomic-Atomic Spin Densities.
|
||
|
1
|
||
|
1 P 3.000000
|
||
|
Mulliken charges and spin densities:
|
||
|
1 2
|
||
|
1 P 0.000000 3.000000
|
||
|
Sum of Mulliken charges = 0.00000 3.00000
|
||
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
||
|
1 2
|
||
|
1 P 0.000000 3.000000
|
||
|
Electronic spatial extent (au): <R**2>= 30.1413
|
||
|
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= -13.5137 YY= -13.5137 ZZ= -13.5137
|
||
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
||
|
XX= 0.0000 YY= 0.0000 ZZ= 0.0000
|
||
|
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= -21.2043 YYYY= -21.2043 ZZZZ= -21.2043 XXXY= 0.0000
|
||
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
||
|
ZZZY= 0.0000 XXYY= -7.0681 XXZZ= -7.0681 YYZZ= -7.0681
|
||
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
||
|
N-N= 0.000000000000D+00 E-N=-8.122264019482D+02 KE= 3.407160905624D+02
|
||
|
Symmetry AG KE= 2.479584111947D+02
|
||
|
Symmetry B1G KE= 1.256751940186D-60
|
||
|
Symmetry B2G KE= 1.117767648146D-60
|
||
|
Symmetry B3G KE= 1.355385242281D-60
|
||
|
Symmetry AU KE= 4.302336975773D-61
|
||
|
Symmetry B1U KE= 3.091922645590D+01
|
||
|
Symmetry B2U KE= 3.091922645590D+01
|
||
|
Symmetry B3U KE= 3.091922645590D+01
|
||
|
Orbital energies and kinetic energies (alpha):
|
||
|
1 2
|
||
|
1 (A1G)--O -79.978285 106.218001
|
||
|
2 (A1G)--O -7.520806 15.875820
|
||
|
3 (T1U)--O -5.418718 14.776594
|
||
|
4 (T1U)--O -5.418718 14.776594
|
||
|
5 (T1U)--O -5.418718 14.776594
|
||
|
6 (A1G)--O -0.834653 1.885385
|
||
|
7 (T1U)--O -0.391155 1.366038
|
||
|
8 (T1U)--O -0.391155 1.366038
|
||
|
9 (T1U)--O -0.391155 1.366038
|
||
|
10 (A1G)--V 0.370021 1.499742
|
||
|
11 (T1U)--V 0.386787 1.106087
|
||
|
12 (T1U)--V 0.386787 1.106087
|
||
|
13 (T1U)--V 0.386787 1.106087
|
||
|
14 (EG)--V 0.397698 0.815935
|
||
|
15 (EG)--V 0.397698 0.815935
|
||
|
16 (T2G)--V 0.397698 0.815935
|
||
|
17 (T2G)--V 0.397698 0.815935
|
||
|
18 (T2G)--V 0.397698 0.815935
|
||
|
19 (EG)--V 1.488209 2.655916
|
||
|
20 (EG)--V 1.488209 2.655916
|
||
|
21 (T2G)--V 1.488209 2.655916
|
||
|
22 (T2G)--V 1.488209 2.655916
|
||
|
23 (T2G)--V 1.488209 2.655916
|
||
|
24 (A2U)--V 1.546227 2.034000
|
||
|
25 V 1.546227 2.034000
|
||
|
26 V 1.546227 2.034000
|
||
|
27 V 1.546227 2.034000
|
||
|
28 V 1.546227 2.034000
|
||
|
29 V 1.546227 2.034000
|
||
|
30 V 1.546227 2.034000
|
||
|
31 (T1U)--V 2.188630 7.666980
|
||
|
32 (T1U)--V 2.188630 7.666980
|
||
|
33 (T1U)--V 2.188630 7.666980
|
||
|
34 (A1G)--V 2.920936 9.616627
|
||
|
Total kinetic energy from orbitals= 3.448142044200D+02
|
||
|
Isotropic Fermi Contact Couplings
|
||
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
||
|
1 P(31) 0.00000 0.00000 0.00000 0.00000
|
||
|
--------------------------------------------------------
|
||
|
Center ---- Spin Dipole Couplings ----
|
||
|
3XX-RR 3YY-RR 3ZZ-RR
|
||
|
--------------------------------------------------------
|
||
|
1 Atom 0.000000 0.000000 0.000000
|
||
|
--------------------------------------------------------
|
||
|
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 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
||
|
1 P(31) Bbb 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
||
|
Bcc 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
||
|
|
||
|
|
||
|
---------------------------------------------------------------------------------
|
||
|
|
||
|
No NMR shielding tensors so no spin-rotation constants.
|
||
|
Leave Link 601 at Wed Mar 27 11:24:00 2019, MaxMem= 33554432 cpu: 0.4
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
||
|
1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVTZ\P1(4)\LOOS\27-Mar-2019\0
|
||
|
\\#p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,4\P\\Version=ES64L-G09R
|
||
|
evD.01\State=4-A1G\HF=-340.7159838\MP2=-340.7995084\MP3=-340.8161294\P
|
||
|
UHF=-340.7159838\PMP2-0=-340.7995084\MP4SDQ=-340.8178072\CCSD=-340.817
|
||
|
169\CCSD(T)=-340.8209522\RMSD=2.892e-10\PG=OH [O(P1)]\\@
|
||
|
|
||
|
|
||
|
We're simply so accustomed to the marvels of everyday thought
|
||
|
that we never wonder about it.
|
||
|
-- Marvin Minsky in "Why people think computers are smart"
|
||
|
Job cpu time: 0 days 0 hours 0 minutes 11.1 seconds.
|
||
|
File lengths (MBytes): RWF= 49 Int= 0 D2E= 0 Chk= 1 Scr= 1
|
||
|
Normal termination of Gaussian 09 at Wed Mar 27 11:24:01 2019.
|