1437 lines
83 KiB
Plaintext
1437 lines
83 KiB
Plaintext
Entering Gaussian System, Link 0=g09
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Input=S.inp
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Output=S.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41714/Gau-1771.inp" -scrdir="/mnt/beegfs/tmpdir/41714/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 1772.
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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 11:24:01 2019, MaxMem= 0 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
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--
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G2
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--
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Symbolic Z-matrix:
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Charge = 0 Multiplicity = 3
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S
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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= 32
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AtmWgt= 31.9720718
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NucSpn= 0
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AtZEff= 0.0000000
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NQMom= 0.0000000
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NMagM= 0.0000000
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AtZNuc= 16.0000000
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Leave Link 101 at Wed Mar 27 11:24:01 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 16 0 0.000000 0.000000 0.000000
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---------------------------------------------------------------------
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Stoichiometry S(3)
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Framework group OH[O(S)]
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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 16 0 0.000000 0.000000 0.000000
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---------------------------------------------------------------------
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Leave Link 202 at Wed Mar 27 11:24:01 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
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Standard basis: CC-pVTZ (5D, 7F)
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Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
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Ernie: 13 primitive shells out of 60 were deleted.
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AO basis set (Overlap normalization):
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Atom S1 Shell 1 S 11 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
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0.3741000000D+06 0.5425113228D-04
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0.5605000000D+05 0.4211790315D-03
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0.1276000000D+05 0.2208660086D-02
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0.3615000000D+04 0.9199598750D-02
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0.1183000000D+04 0.3213735190D-01
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0.4288000000D+03 0.9474510879D-01
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0.1678000000D+03 0.2238325198D+00
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0.6947000000D+02 0.3748153925D+00
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0.2984000000D+02 0.3296923919D+00
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0.1272000000D+02 0.8466651172D-01
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0.5244000000D+01 -0.1203631365D-02
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Atom S1 Shell 2 S 9 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
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0.3615000000D+04 -0.6417861173D-05
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0.1183000000D+04 -0.1906784738D-03
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0.4288000000D+03 -0.1488973130D-02
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0.1678000000D+03 -0.1015373592D-01
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0.6947000000D+02 -0.4321086128D-01
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0.2984000000D+02 -0.1051992395D+00
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0.1272000000D+02 0.3204684289D-01
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0.5244000000D+01 0.5225213045D+00
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0.2219000000D+01 0.5465588535D+00
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Atom S1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
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0.1183000000D+04 0.4301058736D-05
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0.1678000000D+03 0.2119665796D-03
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0.6947000000D+02 0.8527390273D-03
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0.2984000000D+02 0.4419341710D-02
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0.1272000000D+02 -0.1086181378D-02
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0.5244000000D+01 -0.7362011711D-01
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0.2219000000D+01 -0.3499851706D+00
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0.3490000000D+00 0.1160022394D+01
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Atom S1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000
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0.7767000000D+00 0.1000000000D+01
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Atom S1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000
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0.1322000000D+00 0.1000000000D+01
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Atom S1 Shell 6 P 6 bf 6 - 8 0.000000000000 0.000000000000 0.000000000000
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0.5744000000D+03 0.2495012134D-02
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0.1358000000D+03 0.1985550782D-01
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0.4319000000D+02 0.9117959218D-01
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0.1587000000D+02 0.2622309055D+00
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0.6208000000D+01 0.4468316811D+00
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0.2483000000D+01 0.3655010168D+00
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Atom S1 Shell 7 P 6 bf 9 - 11 0.000000000000 0.000000000000 0.000000000000
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0.1358000000D+03 -0.7091748681D-05
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0.4319000000D+02 -0.1065836619D-02
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0.1587000000D+02 -0.5910788532D-02
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0.6208000000D+01 -0.2268816359D-01
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0.2483000000D+01 -0.1079400613D-01
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0.3229000000D+00 0.1005933734D+01
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Atom S1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.000000000000
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0.8688000000D+00 0.1000000000D+01
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Atom S1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.000000000000
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0.1098000000D+00 0.1000000000D+01
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Atom S1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.000000000000
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0.2690000000D+00 0.1000000000D+01
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Atom S1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.000000000000
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0.8190000000D+00 0.1000000000D+01
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Atom S1 Shell 12 F 1 bf 28 - 34 0.000000000000 0.000000000000 0.000000000000
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0.5570000000D+00 0.1000000000D+01
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There are 11 symmetry adapted cartesian basis functions of AG symmetry.
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There are 2 symmetry adapted cartesian basis functions of B1G symmetry.
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There are 2 symmetry adapted cartesian basis functions of B2G symmetry.
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There are 2 symmetry adapted cartesian basis functions of B3G symmetry.
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There are 1 symmetry adapted cartesian basis functions of AU symmetry.
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There are 7 symmetry adapted cartesian basis functions of B1U symmetry.
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There are 7 symmetry adapted cartesian basis functions of B2U symmetry.
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There are 7 symmetry adapted cartesian basis functions of B3U symmetry.
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There are 9 symmetry adapted basis functions of AG symmetry.
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There are 2 symmetry adapted basis functions of B1G symmetry.
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There are 2 symmetry adapted basis functions of B2G symmetry.
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There are 2 symmetry adapted basis functions of B3G symmetry.
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There are 1 symmetry adapted basis functions of AU symmetry.
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There are 6 symmetry adapted basis functions of B1U symmetry.
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There are 6 symmetry adapted basis functions of B2U symmetry.
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There are 6 symmetry adapted basis functions of B3U symmetry.
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34 basis functions, 94 primitive gaussians, 39 cartesian basis functions
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9 alpha electrons 7 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 11:24:01 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= 7.64D-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 11:24:02 2019, MaxMem= 33554432 cpu: 0.3
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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 11:24:02 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 1.10D-01 ExpMax= 3.74D+05 ExpMxC= 1.18D+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= -397.008332243365
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JPrj=0 DoOrth=F DoCkMO=F.
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Initial guess orbital symmetries:
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Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U)
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(T1U)
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Virtual (T1U) (T1U) (T1U) (A1G) (T2G) (T2G) (T2G) (EG)
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(EG) (EG) (EG) (T2G) (T2G) (T2G) (A2U) (?A) (?A)
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(?A) (?A) (?A) (?A) (T1U) (T1U) (T1U) (A1G)
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Leave Link 401 at Wed Mar 27 11:24:02 2019, MaxMem= 33554432 cpu: 0.2
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
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Restricted open shell SCF:
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Using DIIS extrapolation, IDIIS= 1040.
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Integral symmetry usage will be decided dynamically.
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Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=2178331.
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IVT= 24221 IEndB= 24221 NGot= 33554432 MDV= 33477488
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LenX= 33477488 LenY= 33475526
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Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
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Requested convergence on MAX density matrix=1.00D-06.
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Requested convergence on energy=1.00D-06.
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No special actions if energy rises.
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FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
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NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
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wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
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NMat0= 1 NMatS0= 595 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
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Petite list used in FoFCou.
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Cycle 1 Pass 1 IDiag 1:
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Density matrix breaks symmetry, PCut= 1.00D-04
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Density has only Abelian symmetry.
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E= -397.487210230317
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DIIS: error= 8.50D-02 at cycle 1 NSaved= 1.
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NSaved= 1 IEnMin= 1 EnMin= -397.487210230317 IErMin= 1 ErrMin= 8.50D-02
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ErrMax= 8.50D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.74D-02 BMatP= 8.74D-02
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IDIUse=3 WtCom= 1.50D-01 WtEn= 8.50D-01
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Coeff-Com: 0.100D+01
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Coeff-En: 0.100D+01
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Coeff: 0.100D+01
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Gap= 0.572 Goal= None Shift= 0.000
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GapD= 0.572 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
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RMSDP=4.67D-03 MaxDP=7.68D-02 OVMax= 4.84D-02
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Cycle 2 Pass 1 IDiag 1:
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Density matrix breaks symmetry, PCut= 1.00D-07
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Density has only Abelian symmetry.
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E= -397.503201186800 Delta-E= -0.015990956483 Rises=F Damp=F
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DIIS: error= 4.76D-03 at cycle 2 NSaved= 2.
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NSaved= 2 IEnMin= 2 EnMin= -397.503201186800 IErMin= 2 ErrMin= 4.76D-03
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ErrMax= 4.76D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.06D-04 BMatP= 8.74D-02
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IDIUse=3 WtCom= 9.52D-01 WtEn= 4.76D-02
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Coeff-Com: 0.340D-01 0.966D+00
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Coeff-En: 0.000D+00 0.100D+01
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Coeff: 0.324D-01 0.968D+00
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Gap= 0.561 Goal= None Shift= 0.000
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RMSDP=7.50D-04 MaxDP=8.61D-03 DE=-1.60D-02 OVMax= 1.05D-02
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Cycle 3 Pass 1 IDiag 1:
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Density matrix breaks symmetry, PCut= 1.00D-07
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Density has only Abelian symmetry.
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E= -397.503581222375 Delta-E= -0.000380035575 Rises=F Damp=F
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DIIS: error= 1.41D-03 at cycle 3 NSaved= 3.
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NSaved= 3 IEnMin= 3 EnMin= -397.503581222375 IErMin= 3 ErrMin= 1.41D-03
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ErrMax= 1.41D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.35D-05 BMatP= 7.06D-04
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IDIUse=3 WtCom= 9.86D-01 WtEn= 1.41D-02
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Coeff-Com: -0.638D-02 0.159D+00 0.847D+00
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Coeff-En: 0.000D+00 0.000D+00 0.100D+01
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Coeff: -0.629D-02 0.157D+00 0.849D+00
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Gap= 0.564 Goal= None Shift= 0.000
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RMSDP=2.21D-04 MaxDP=3.95D-03 DE=-3.80D-04 OVMax= 3.90D-03
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Cycle 4 Pass 1 IDiag 1:
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Density matrix breaks symmetry, PCut= 1.00D-07
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Density has only Abelian symmetry.
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E= -397.503611917876 Delta-E= -0.000030695500 Rises=F Damp=F
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DIIS: error= 1.27D-04 at cycle 4 NSaved= 4.
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NSaved= 4 IEnMin= 4 EnMin= -397.503611917876 IErMin= 4 ErrMin= 1.27D-04
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ErrMax= 1.27D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.51D-07 BMatP= 4.35D-05
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IDIUse=3 WtCom= 9.99D-01 WtEn= 1.27D-03
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Coeff-Com: -0.237D-03-0.178D-01 0.674D-03 0.102D+01
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Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
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Coeff: -0.236D-03-0.178D-01 0.673D-03 0.102D+01
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Gap= 0.563 Goal= None Shift= 0.000
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RMSDP=2.17D-05 MaxDP=3.72D-04 DE=-3.07D-05 OVMax= 2.79D-04
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Cycle 5 Pass 1 IDiag 1:
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|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
E= -397.503612296978 Delta-E= -0.000000379102 Rises=F Damp=F
|
|
DIIS: error= 1.89D-05 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -397.503612296978 IErMin= 5 ErrMin= 1.89D-05
|
|
ErrMax= 1.89D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.23D-09 BMatP= 3.51D-07
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.196D-03 0.234D-03-0.194D-01-0.879D-01 0.111D+01
|
|
Coeff: 0.196D-03 0.234D-03-0.194D-01-0.879D-01 0.111D+01
|
|
Gap= 0.563 Goal= None Shift= 0.000
|
|
RMSDP=3.82D-06 MaxDP=5.75D-05 DE=-3.79D-07 OVMax= 6.94D-05
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
E= -397.503612307487 Delta-E= -0.000000010509 Rises=F Damp=F
|
|
DIIS: error= 3.07D-06 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -397.503612307487 IErMin= 6 ErrMin= 3.07D-06
|
|
ErrMax= 3.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-10 BMatP= 8.23D-09
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.208D-04 0.230D-03 0.234D-02-0.442D-02-0.176D+00 0.118D+01
|
|
Coeff: -0.208D-04 0.230D-03 0.234D-02-0.442D-02-0.176D+00 0.118D+01
|
|
Gap= 0.563 Goal= None Shift= 0.000
|
|
RMSDP=6.84D-07 MaxDP=1.31D-05 DE=-1.05D-08 OVMax= 1.23D-05
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
E= -397.503612307755 Delta-E= -0.000000000268 Rises=F Damp=F
|
|
DIIS: error= 2.69D-07 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -397.503612307755 IErMin= 7 ErrMin= 2.69D-07
|
|
ErrMax= 2.69D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-12 BMatP= 1.12D-10
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.219D-05-0.589D-04-0.286D-03 0.309D-02 0.176D-01-0.277D+00
|
|
Coeff-Com: 0.126D+01
|
|
Coeff: 0.219D-05-0.589D-04-0.286D-03 0.309D-02 0.176D-01-0.277D+00
|
|
Coeff: 0.126D+01
|
|
Gap= 0.563 Goal= None Shift= 0.000
|
|
RMSDP=1.13D-07 MaxDP=1.97D-06 DE=-2.68D-10 OVMax= 1.56D-06
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
E= -397.503612307760 Delta-E= -0.000000000005 Rises=F Damp=F
|
|
DIIS: error= 1.37D-08 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -397.503612307760 IErMin= 8 ErrMin= 1.37D-08
|
|
ErrMax= 1.37D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.72D-15 BMatP= 2.43D-12
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.248D-06 0.645D-05 0.312D-04-0.382D-03-0.151D-02 0.327D-01
|
|
Coeff-Com: -0.160D+00 0.113D+01
|
|
Coeff: -0.248D-06 0.645D-05 0.312D-04-0.382D-03-0.151D-02 0.327D-01
|
|
Coeff: -0.160D+00 0.113D+01
|
|
Gap= 0.563 Goal= None Shift= 0.000
|
|
RMSDP=3.23D-09 MaxDP=5.18D-08 DE=-4.72D-12 OVMax= 3.26D-08
|
|
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
SCF Done: E(ROHF) = -397.503612308 A.U. after 8 cycles
|
|
NFock= 8 Conv=0.32D-08 -V/T= 2.0000
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0000 S= 1.0000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 3.975062913552D+02 PE=-9.469056942074D+02 EE= 1.518957905444D+02
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 2.0000, after 2.0000
|
|
Leave Link 502 at Wed Mar 27 11:24:03 2019, MaxMem= 33554432 cpu: 0.5
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
|
Windowed orbitals will be sorted by symmetry type.
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
GenMOA: NOpAll= 48 NOp2=8 NOpUse= 8 JSym2X=1
|
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0000 S= 1.0000
|
|
ExpMin= 1.10D-01 ExpMax= 3.74D+05 ExpMxC= 1.18D+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 4.76D-04
|
|
Largest core mixing into a valence orbital is 1.79D-04
|
|
Largest valence mixing into a core orbital is 5.36D-04
|
|
Largest core mixing into a valence orbital is 2.38D-04
|
|
Range of M.O.s used for correlation: 6 34
|
|
NBasis= 34 NAE= 9 NBE= 7 NFC= 5 NFV= 0
|
|
NROrb= 29 NOA= 4 NOB= 2 NVA= 25 NVB= 27
|
|
Singles contribution to E2= -0.3558308201D-02
|
|
Leave Link 801 at Wed Mar 27 11:24:04 2019, MaxMem= 33554432 cpu: 0.6
|
|
(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= 33297886
|
|
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= 2 LenV= 33297886
|
|
LASXX= 2882 LTotXX= 2882 LenRXX= 45240
|
|
LTotAB= 2484 MaxLAS= 45240 LenRXY= 2484
|
|
NonZer= 50286 LenScr= 720896 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 768620
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=2 Pass 1: I= 1 to 2.
|
|
(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 = 0.1022568744D-01 E2= -0.2395289547D-01
|
|
alpha-beta T2 = 0.3802303324D-01 E2= -0.9254425337D-01
|
|
beta-beta T2 = 0.1565214848D-02 E2= -0.3458561973D-02
|
|
ANorm= 0.1025757205D+01
|
|
E2 = -0.1235140190D+00 EUMP2 = -0.39762712632678D+03
|
|
(S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01
|
|
E(PUHF)= -0.39750361231D+03 E(PMP2)= -0.39762712633D+03
|
|
Leave Link 804 at Wed Mar 27 11:24:05 2019, MaxMem= 33554432 cpu: 1.3
|
|
(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= 24
|
|
NAB= 8 NAA= 6 NBB= 1.
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
|
NAB= 8 NAA= 6 NBB= 1.
|
|
MP4(R+Q)= 0.23386776D-01
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 2.4850996D-02 conv= 1.00D-05.
|
|
RLE energy= -0.1202725638
|
|
E3= -0.20109561D-01 EROMP3= -0.39764723589D+03
|
|
E4(SDQ)= -0.16364247D-02 ROMP4(SDQ)= -0.39764887231D+03
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.12018250 E(Corr)= -397.62379481
|
|
NORM(A)= 0.10242559D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
|
NAB= 8 NAA= 6 NBB= 1.
|
|
Norm of the A-vectors is 1.4883023D-01 conv= 1.00D-05.
|
|
RLE energy= -0.1249523000
|
|
DE(Corr)= -0.13984937 E(CORR)= -397.64346167 Delta=-1.97D-02
|
|
NORM(A)= 0.10262641D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
|
NAB= 8 NAA= 6 NBB= 1.
|
|
Norm of the A-vectors is 1.2132026D-01 conv= 1.00D-05.
|
|
RLE energy= -0.1397016127
|
|
DE(Corr)= -0.14074528 E(CORR)= -397.64435759 Delta=-8.96D-04
|
|
NORM(A)= 0.10335918D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
|
NAB= 8 NAA= 6 NBB= 1.
|
|
Norm of the A-vectors is 3.2418629D-02 conv= 1.00D-05.
|
|
RLE energy= -0.1424842090
|
|
DE(Corr)= -0.14378511 E(CORR)= -397.64739742 Delta=-3.04D-03
|
|
NORM(A)= 0.10352357D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
|
NAB= 8 NAA= 6 NBB= 1.
|
|
Norm of the A-vectors is 1.4787541D-02 conv= 1.00D-05.
|
|
RLE energy= -0.1455321046
|
|
DE(Corr)= -0.14440533 E(CORR)= -397.64801764 Delta=-6.20D-04
|
|
NORM(A)= 0.10370078D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
|
NAB= 8 NAA= 6 NBB= 1.
|
|
Norm of the A-vectors is 3.9159826D-03 conv= 1.00D-05.
|
|
RLE energy= -0.1448751174
|
|
DE(Corr)= -0.14501831 E(CORR)= -397.64863062 Delta=-6.13D-04
|
|
NORM(A)= 0.10366222D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
|
NAB= 8 NAA= 6 NBB= 1.
|
|
Norm of the A-vectors is 1.4354170D-04 conv= 1.00D-05.
|
|
RLE energy= -0.1448937841
|
|
DE(Corr)= -0.14488688 E(CORR)= -397.64849919 Delta= 1.31D-04
|
|
NORM(A)= 0.10366342D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
|
NAB= 8 NAA= 6 NBB= 1.
|
|
Norm of the A-vectors is 3.9667526D-05 conv= 1.00D-05.
|
|
RLE energy= -0.1448901136
|
|
DE(Corr)= -0.14489099 E(CORR)= -397.64850329 Delta=-4.10D-06
|
|
NORM(A)= 0.10366320D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
|
NAB= 8 NAA= 6 NBB= 1.
|
|
Norm of the A-vectors is 7.5597689D-06 conv= 1.00D-05.
|
|
RLE energy= -0.1448902242
|
|
DE(Corr)= -0.14489021 E(CORR)= -397.64850252 Delta= 7.74D-07
|
|
NORM(A)= 0.10366320D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
|
NAB= 8 NAA= 6 NBB= 1.
|
|
Norm of the A-vectors is 2.0889547D-06 conv= 1.00D-05.
|
|
RLE energy= -0.1448902040
|
|
DE(Corr)= -0.14489021 E(CORR)= -397.64850251 Delta= 4.26D-09
|
|
NORM(A)= 0.10366320D+01
|
|
CI/CC converged in 10 iterations to DelEn= 4.26D-09 Conv= 1.00D-07 ErrA1= 2.09D-06 Conv= 1.00D-05
|
|
Largest amplitude= 5.94D-02
|
|
Time for triples= 21.59 seconds.
|
|
T4(CCSD)= -0.47220562D-02
|
|
T5(CCSD)= -0.37973305D-04
|
|
CCSD(T)= -0.39765326254D+03
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Wed Mar 27 11:24:47 2019, MaxMem= 33554432 cpu: 25.4
|
|
(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) (T2G) (?B) (T2G) (T2G) (?B)
|
|
(T2G) (?B) (T2G) (T2G) (?B) (?A) (?A) (A2U) (?A)
|
|
(?A) (?A) (?A) (?A) (?A) (?A) (A1G)
|
|
Unable to determine electronic state: an orbital has unidentified symmetry.
|
|
Alpha occ. eigenvalues -- -92.01138 -9.01174 -6.70329 -6.70329 -6.68334
|
|
Alpha occ. eigenvalues -- -0.98411 -0.47974 -0.47974 -0.42245
|
|
Alpha virt. eigenvalues -- 0.39606 0.39606 0.42605 0.46316 0.46589
|
|
Alpha virt. eigenvalues -- 0.46589 0.50236 0.50236 0.51222 1.75422
|
|
Alpha virt. eigenvalues -- 1.75422 1.79048 1.79048 1.80229 1.85125
|
|
Alpha virt. eigenvalues -- 1.85125 1.88357 1.88357 1.90235 1.90235
|
|
Alpha virt. eigenvalues -- 1.90836 2.19662 2.19662 2.24103 3.61910
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
(A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O
|
|
Eigenvalues -- -92.01138 -9.01174 -6.70329 -6.70329 -6.68334
|
|
1 1 S 1S 0.99925 -0.27691 0.00000 0.00000 0.00000
|
|
2 2S 0.00316 0.98702 0.00000 0.00000 0.00000
|
|
3 3S 0.00027 -0.00812 0.00000 0.00000 0.00000
|
|
4 4S -0.00062 0.06882 0.00000 0.00000 0.00000
|
|
5 5S -0.00008 0.00213 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.97056
|
|
7 6PY 0.00000 0.00000 0.97234 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.97056 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 -0.00579
|
|
10 7PY 0.00000 0.00000 -0.00454 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 -0.00579 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.06305
|
|
13 8PY 0.00000 0.00000 0.05914 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.06305 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00208
|
|
16 9PY 0.00000 0.00000 0.00139 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00208 0.00000
|
|
18 10D 0 0.00000 -0.00022 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 -0.00039 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00034 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 0.00001 0.00059 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 0.00009 0.00000
|
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00004
|
|
30 12F-1 0.00000 0.00000 0.00011 0.00000 0.00000
|
|
31 12F+2 0.00000 0.00000 0.00000 0.00012 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 0.00015
|
|
34 12F-3 0.00000 0.00000 0.00014 0.00000 0.00000
|
|
6 7 8 9 10
|
|
(A1G)--O O O O V
|
|
Eigenvalues -- -0.98411 -0.47974 -0.47974 -0.42245 0.39606
|
|
1 1 S 1S 0.08034 0.00000 0.00000 0.00000 0.00000
|
|
2 2S -0.30412 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.61564 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.08270 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.39376 0.00000 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 -0.25097 0.13044
|
|
7 6PY 0.00000 -0.24425 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 -0.25097 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.58966 -1.15658
|
|
10 7PY 0.00000 0.54281 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.58966 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.22823 -0.02614
|
|
13 8PY 0.00000 0.22846 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.22823 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.33848 1.38878
|
|
16 9PY 0.00000 0.39291 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.33848 0.00000 0.00000
|
|
18 10D 0 -0.00267 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 -0.00462 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00013 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 0.00023 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 0.00876 0.00000 0.00000
|
|
29 12F+1 0.00000 0.00000 0.00000 0.00358 -0.00129
|
|
30 12F-1 0.00000 0.00487 0.00000 0.00000 0.00000
|
|
31 12F+2 0.00000 0.00000 0.01131 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 0.01386 -0.00499
|
|
34 12F-3 0.00000 0.00629 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
V V V (T2G)--V V
|
|
Eigenvalues -- 0.39606 0.42605 0.46316 0.46589 0.46589
|
|
1 1 S 1S 0.00000 0.00000 -0.09139 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 -0.17100 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 -1.80138 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 -0.03961 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 1.95874 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.14007 0.00000 0.00000 0.00000
|
|
8 6PZ 0.13044 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 -1.17609 0.00000 0.00000 0.00000
|
|
11 7PZ -1.15658 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 -0.03769 0.00000 0.00000 0.00000
|
|
14 8PZ -0.02614 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 1.37354 0.00000 0.00000 0.00000
|
|
17 9PZ 1.38878 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.03562 0.00000 0.78808
|
|
19 10D+1 0.00000 0.00000 0.00000 0.91000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.06170 0.00000 -0.45500
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 -0.00465 0.00000 0.12142
|
|
24 11D+1 0.00000 0.00000 0.00000 0.14021 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 -0.00806 0.00000 -0.07010
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12F 0 -0.00315 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 -0.00384 0.00000 0.00000 0.00000
|
|
31 12F+2 -0.00407 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 -0.00495 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
(T2G)--V (T2G)--V V (T2G)--V V
|
|
Eigenvalues -- 0.50236 0.50236 0.51222 1.75422 1.75422
|
|
1 1 S 1S 0.00000 0.00000 0.00632 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.01496 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.12701 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 -0.00499 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 -0.12757 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 0.45398 0.00000 -0.73723
|
|
19 10D+1 0.00000 0.00000 0.00000 -0.85128 0.00000
|
|
20 10D-1 0.00000 0.91071 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.78631 0.00000 0.42564
|
|
22 10D-2 0.91071 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.07006 0.00000 1.07230
|
|
24 11D+1 0.00000 0.00000 0.00000 1.23819 0.00000
|
|
25 11D-1 0.00000 0.13916 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.12134 0.00000 -0.61909
|
|
27 11D-2 0.13916 0.00000 0.00000 0.00000 0.00000
|
|
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
(T2G)--V (T2G)--V V V V
|
|
Eigenvalues -- 1.79048 1.79048 1.80229 1.85125 1.85125
|
|
1 1 S 1S 0.00000 0.00000 -0.00128 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 -0.00885 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 -0.03544 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00804 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.03212 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 -0.42522 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 -0.85051 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 -0.73651 0.00000 0.00000
|
|
22 10D-2 -0.85051 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.61908 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 1.23830 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 1.07228 0.00000 0.00000
|
|
27 11D-2 1.23830 0.00000 0.00000 0.00000 0.00000
|
|
28 12F 0 0.00000 0.00000 0.00000 0.79057 0.00000
|
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.96825
|
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12F+2 0.00000 0.00000 0.00000 -0.61237 0.00000
|
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 -0.25000
|
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
(A2U)--V V V V V
|
|
Eigenvalues -- 1.88357 1.88357 1.90235 1.90235 1.90836
|
|
1 1 S 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 0.01591 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.01669
|
|
8 6PZ 0.00000 0.00000 0.01591 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.02052 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.03007
|
|
11 7PZ 0.00000 0.00000 0.02052 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 -0.03807 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 -0.04346
|
|
14 8PZ 0.00000 0.00000 -0.03807 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 -0.01046 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 -0.00981
|
|
17 9PZ 0.00000 0.00000 -0.01046 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 0.61220 0.00000 0.00000
|
|
29 12F+1 0.00000 0.00000 0.00000 0.24993 0.00000
|
|
30 12F-1 0.00000 0.79057 0.00000 0.00000 0.61220
|
|
31 12F+2 0.00000 0.00000 0.79035 0.00000 0.00000
|
|
32 12F-2 1.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00000 0.00000 0.96797 0.00000
|
|
34 12F-3 0.00000 -0.61237 0.00000 0.00000 0.79034
|
|
31 32 33 34
|
|
V V V (A1G)--V
|
|
Eigenvalues -- 2.19662 2.19662 2.24103 3.61910
|
|
1 1 S 1S 0.00000 0.00000 0.00000 -0.00214
|
|
2 2S 0.00000 0.00000 0.00000 -2.52990
|
|
3 3S 0.00000 0.00000 0.00000 -3.46950
|
|
4 4S 0.00000 0.00000 0.00000 3.67116
|
|
5 5S 0.00000 0.00000 0.00000 1.42802
|
|
6 6PX 0.64861 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.64648 0.00000
|
|
8 6PZ 0.00000 0.64861 0.00000 0.00000
|
|
9 7PX 1.92004 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 1.92188 0.00000
|
|
11 7PZ 0.00000 1.92004 0.00000 0.00000
|
|
12 8PX -1.90578 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 -1.90557 0.00000
|
|
14 8PZ 0.00000 -1.90578 0.00000 0.00000
|
|
15 9PX -0.70204 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 -0.70368 0.00000
|
|
17 9PZ 0.00000 -0.70204 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00200
|
|
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 0.00346
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 -0.00132
|
|
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 -0.00229
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000
|
|
28 12F 0 0.00000 -0.01113 0.00000 0.00000
|
|
29 12F+1 -0.00455 0.00000 0.00000 0.00000
|
|
30 12F-1 0.00000 0.00000 -0.01330 0.00000
|
|
31 12F+2 0.00000 -0.01437 0.00000 0.00000
|
|
32 12F-2 0.00000 0.00000 0.00000 0.00000
|
|
33 12F+3 -0.01760 0.00000 0.00000 0.00000
|
|
34 12F-3 0.00000 0.00000 -0.01717 0.00000
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 S 1S 1.08163
|
|
2 2S -0.29459 1.06670
|
|
3 3S 0.05198 -0.19525 0.37908
|
|
4 4S -0.01304 0.04277 0.05036 0.01158
|
|
5 5S 0.03096 -0.11765 0.24240 0.03271 0.15505
|
|
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 -0.00015 0.00059 -0.00164 -0.00024 -0.00105
|
|
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 -0.00026 0.00102 -0.00284 -0.00041 -0.00182
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 -0.00008 0.00029 0.00008 0.00003 0.00005
|
|
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 -0.00014 0.00051 0.00014 0.00006 0.00009
|
|
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 1.00497
|
|
7 6PY 0.00000 1.00511
|
|
8 6PZ 0.00000 0.00000 1.00497
|
|
9 7PX -0.15361 0.00000 0.00000 0.34773
|
|
10 7PY 0.00000 -0.13700 0.00000 0.00000 0.29467
|
|
11 7PZ 0.00000 0.00000 -0.15361 0.00000 0.00000
|
|
12 8PX 0.00392 0.00000 0.00000 0.13421 0.00000
|
|
13 8PY 0.00000 0.00170 0.00000 0.00000 0.12374
|
|
14 8PZ 0.00000 0.00000 0.00392 0.00000 0.00000
|
|
15 9PX -0.08293 0.00000 0.00000 0.19958 0.00000
|
|
16 9PY 0.00000 -0.09462 0.00000 0.00000 0.21327
|
|
17 9PZ 0.00000 0.00000 -0.08293 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 -0.00211 0.00000 0.00000
|
|
29 12F+1 -0.00086 0.00000 0.00000 0.00211 0.00000
|
|
30 12F-1 0.00000 -0.00108 0.00000 0.00000 0.00264
|
|
31 12F+2 0.00000 0.00000 -0.00272 0.00000 0.00000
|
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 12F+3 -0.00333 0.00000 0.00000 0.00817 0.00000
|
|
34 12F-3 0.00000 -0.00140 0.00000 0.00000 0.00341
|
|
11 12 13 14 15
|
|
11 7PZ 0.34773
|
|
12 8PX 0.00000 0.05606
|
|
13 8PY 0.00000 0.00000 0.05569
|
|
14 8PZ 0.13421 0.00000 0.00000 0.05606
|
|
15 9PX 0.00000 0.07738 0.00000 0.00000 0.11458
|
|
16 9PY 0.00000 0.00000 0.08985 0.00000 0.00000
|
|
17 9PZ 0.19958 0.00000 0.00000 0.07738 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 0.00517 0.00000 0.00000 0.00201 0.00000
|
|
29 12F+1 0.00000 0.00082 0.00000 0.00000 0.00121
|
|
30 12F-1 0.00000 0.00000 0.00112 0.00000 0.00000
|
|
31 12F+2 0.00667 0.00000 0.00000 0.00259 0.00000
|
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00317 0.00000 0.00000 0.00469
|
|
34 12F-3 0.00000 0.00000 0.00144 0.00000 0.00000
|
|
16 17 18 19 20
|
|
16 9PY 0.15438
|
|
17 9PZ 0.00000 0.11458
|
|
18 10D 0 0.00000 0.00000 0.00001
|
|
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 0.00001 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 0.00297 0.00000 0.00000 0.00000
|
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12F-1 0.00191 0.00000 0.00000 0.00000 0.00000
|
|
31 12F+2 0.00000 0.00383 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 0.00247 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
21 10D+2 0.00002
|
|
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 0.00008
|
|
29 12F+1 0.00000 0.00000 0.00000 0.00001
|
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
31 12F+2 0.00000 0.00000 0.00010 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 0.00005 0.00000
|
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00003
|
|
31 32 33 34
|
|
31 12F+2 0.00013
|
|
32 12F-2 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00000 0.00019
|
|
34 12F-3 0.00000 0.00000 0.00000 0.00004
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 S 1S 1.08163
|
|
2 2S -0.29459 1.06670
|
|
3 3S 0.05198 -0.19525 0.37908
|
|
4 4S -0.01304 0.04277 0.05036 0.01158
|
|
5 5S 0.03096 -0.11765 0.24240 0.03271 0.15505
|
|
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 -0.00015 0.00059 -0.00164 -0.00024 -0.00105
|
|
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 -0.00026 0.00102 -0.00284 -0.00041 -0.00182
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 -0.00008 0.00029 0.00008 0.00003 0.00005
|
|
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 -0.00014 0.00051 0.00014 0.00006 0.00009
|
|
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 0.94199
|
|
7 6PY 0.00000 1.00511
|
|
8 6PZ 0.00000 0.00000 0.94199
|
|
9 7PX -0.00562 0.00000 0.00000 0.00003
|
|
10 7PY 0.00000 -0.13700 0.00000 0.00000 0.29467
|
|
11 7PZ 0.00000 0.00000 -0.00562 0.00000 0.00000
|
|
12 8PX 0.06119 0.00000 0.00000 -0.00037 0.00000
|
|
13 8PY 0.00000 0.00170 0.00000 0.00000 0.12374
|
|
14 8PZ 0.00000 0.00000 0.06119 0.00000 0.00000
|
|
15 9PX 0.00201 0.00000 0.00000 -0.00001 0.00000
|
|
16 9PY 0.00000 -0.09462 0.00000 0.00000 0.21327
|
|
17 9PZ 0.00000 0.00000 0.00201 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 0.00009 0.00000 0.00000
|
|
29 12F+1 0.00004 0.00000 0.00000 0.00000 0.00000
|
|
30 12F-1 0.00000 -0.00108 0.00000 0.00000 0.00264
|
|
31 12F+2 0.00000 0.00000 0.00012 0.00000 0.00000
|
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 12F+3 0.00014 0.00000 0.00000 0.00000 0.00000
|
|
34 12F-3 0.00000 -0.00140 0.00000 0.00000 0.00341
|
|
11 12 13 14 15
|
|
11 7PZ 0.00003
|
|
12 8PX 0.00000 0.00398
|
|
13 8PY 0.00000 0.00000 0.05569
|
|
14 8PZ -0.00037 0.00000 0.00000 0.00398
|
|
15 9PX 0.00000 0.00013 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.08985 0.00000 0.00000
|
|
17 9PZ -0.00001 0.00000 0.00000 0.00013 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 0.00001 0.00000
|
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12F-1 0.00000 0.00000 0.00112 0.00000 0.00000
|
|
31 12F+2 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
34 12F-3 0.00000 0.00000 0.00144 0.00000 0.00000
|
|
16 17 18 19 20
|
|
16 9PY 0.15438
|
|
17 9PZ 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00001
|
|
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 0.00001 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 0.00191 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 0.00247 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
21 10D+2 0.00002
|
|
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 0.00002
|
|
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 0.00003
|
|
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 0.00004
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 S 1S 2.16325
|
|
2 2S -0.15799 2.13341
|
|
3 3S -0.00407 -0.05695 0.75817
|
|
4 4S -0.00350 0.06179 0.07100 0.02315
|
|
5 5S 0.00227 -0.06061 0.41524 0.03874 0.31011
|
|
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 1.94696
|
|
7 6PY 0.00000 2.01021
|
|
8 6PZ 0.00000 0.00000 1.94696
|
|
9 7PX -0.02406 0.00000 0.00000 0.34776
|
|
10 7PY 0.00000 -0.04141 0.00000 0.00000 0.58934
|
|
11 7PZ 0.00000 0.00000 -0.02406 0.00000 0.00000
|
|
12 8PX 0.02976 0.00000 0.00000 0.09810 0.00000
|
|
13 8PY 0.00000 0.00156 0.00000 0.00000 0.18138
|
|
14 8PZ 0.00000 0.00000 0.02976 0.00000 0.00000
|
|
15 9PX -0.00457 0.00000 0.00000 0.14146 0.00000
|
|
16 9PY 0.00000 -0.01068 0.00000 0.00000 0.30236
|
|
17 9PZ 0.00000 0.00000 -0.00457 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 0.34776
|
|
12 8PX 0.00000 0.06004
|
|
13 8PY 0.00000 0.00000 0.11138
|
|
14 8PZ 0.09810 0.00000 0.00000 0.06004
|
|
15 9PX 0.00000 0.02454 0.00000 0.00000 0.11458
|
|
16 9PY 0.00000 0.00000 0.05688 0.00000 0.00000
|
|
17 9PZ 0.14146 0.00000 0.00000 0.02454 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 0.30877
|
|
17 9PZ 0.00000 0.11458
|
|
18 10D 0 0.00000 0.00000 0.00001
|
|
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 0.00004
|
|
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 0.00008
|
|
29 12F+1 0.00000 0.00000 0.00000 0.00001
|
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00005
|
|
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 0.00013
|
|
32 12F-2 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00000 0.00019
|
|
34 12F-3 0.00000 0.00000 0.00000 0.00008
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 S 1S 1.99997 0.99999 0.99999 0.00000
|
|
2 2S 1.91966 0.95983 0.95983 0.00000
|
|
3 3S 1.18339 0.59170 0.59170 0.00000
|
|
4 4S 0.19118 0.09559 0.09559 0.00000
|
|
5 5S 0.70575 0.35288 0.35288 0.00000
|
|
6 6PX 1.94809 0.97887 0.96922 0.00965
|
|
7 6PY 1.95968 0.97984 0.97984 0.00000
|
|
8 6PZ 1.94809 0.97887 0.96922 0.00965
|
|
9 7PX 0.56326 0.56435 -0.00109 0.56544
|
|
10 7PY 1.03167 0.51583 0.51583 0.00000
|
|
11 7PZ 0.56326 0.56435 -0.00109 0.56544
|
|
12 8PX 0.21243 0.18071 0.03172 0.14900
|
|
13 8PY 0.35120 0.17560 0.17560 0.00000
|
|
14 8PZ 0.21243 0.18071 0.03172 0.14900
|
|
15 9PX 0.27601 0.27586 0.00015 0.27571
|
|
16 9PY 0.65733 0.32866 0.32866 0.00000
|
|
17 9PZ 0.27601 0.27586 0.00015 0.27571
|
|
18 10D 0 0.00001 0.00001 0.00001 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 0.00004 0.00002 0.00002 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 0.00008 0.00008 0.00000 0.00008
|
|
29 12F+1 0.00001 0.00001 0.00000 0.00001
|
|
30 12F-1 0.00005 0.00002 0.00002 0.00000
|
|
31 12F+2 0.00013 0.00013 0.00000 0.00013
|
|
32 12F-2 0.00000 0.00000 0.00000 0.00000
|
|
33 12F+3 0.00019 0.00019 0.00000 0.00019
|
|
34 12F-3 0.00008 0.00004 0.00004 0.00000
|
|
Condensed to atoms (all electrons):
|
|
1
|
|
1 S 16.000000
|
|
Atomic-Atomic Spin Densities.
|
|
1
|
|
1 S 2.000000
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 S 0.000000 2.000000
|
|
Sum of Mulliken charges = 0.00000 2.00000
|
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
|
1 2
|
|
1 S 0.000000 2.000000
|
|
Electronic spatial extent (au): <R**2>= 29.0529
|
|
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= -12.0639 YY= -14.9494 ZZ= -12.0639
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= 0.9619 YY= -1.9237 ZZ= 0.9619
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
|
XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000
|
|
XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
|
|
YYZ= 0.0000 XYZ= 0.0000
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|
XXXX= -14.7629 YYYY= -22.0324 ZZZZ= -14.7629 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -6.1314 XXZZ= -4.9210 YYZZ= -6.1314
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 0.000000000000D+00 E-N=-9.469056940895D+02 KE= 3.975062913552D+02
|
|
Symmetry AG KE= 2.847428154035D+02
|
|
Symmetry B1G KE= 2.875465711354D-37
|
|
Symmetry B2G KE=-1.279400797746D-54
|
|
Symmetry B3G KE= 2.875465711354D-37
|
|
Symmetry AU KE= 4.812441754763D-36
|
|
Symmetry B1U KE= 3.700618917672D+01
|
|
Symmetry B2U KE= 3.875109759826D+01
|
|
Symmetry B3U KE= 3.700618917672D+01
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 (A1G)--O -92.011379 121.181704
|
|
2 (A1G)--O -9.011736 18.722406
|
|
3 (T1U)--O -6.703287 17.626378
|
|
4 (T1U)--O -6.703287 17.576114
|
|
5 (T1U)--O -6.683344 17.576114
|
|
6 (A1G)--O -0.984106 2.467298
|
|
7 O -0.479742 1.749171
|
|
8 O -0.479742 1.853961
|
|
9 O -0.422453 1.853961
|
|
10 V 0.396059 1.136057
|
|
11 V 0.396059 1.136057
|
|
12 V 0.426049 1.227653
|
|
13 V 0.463162 1.915021
|
|
14 (T2G)--V 0.465891 1.051803
|
|
15 V 0.465891 1.051803
|
|
16 (T2G)--V 0.502362 1.050761
|
|
17 (T2G)--V 0.502362 1.050761
|
|
18 V 0.512219 1.056052
|
|
19 (T2G)--V 1.754217 3.294101
|
|
20 V 1.754217 3.294101
|
|
21 (T2G)--V 1.790481 3.295143
|
|
22 (T2G)--V 1.790481 3.295143
|
|
23 V 1.802293 3.294627
|
|
24 V 1.851247 2.506500
|
|
25 V 1.851247 2.506500
|
|
26 (A2U)--V 1.883566 2.506500
|
|
27 V 1.883566 2.506500
|
|
28 V 1.902353 2.509848
|
|
29 V 1.902353 2.509848
|
|
30 V 1.908363 2.510238
|
|
31 V 2.196616 7.659032
|
|
32 V 2.196616 7.659032
|
|
33 V 2.241031 7.621571
|
|
34 (A1G)--V 3.619103 11.658469
|
|
Total kinetic energy from orbitals= 4.012142127782D+02
|
|
Isotropic Fermi Contact Couplings
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
|
1 S(33) 0.00000 0.00000 0.00000 0.00000
|
|
--------------------------------------------------------
|
|
Center ---- Spin Dipole Couplings ----
|
|
3XX-RR 3YY-RR 3ZZ-RR
|
|
--------------------------------------------------------
|
|
1 Atom 1.979029 -3.958058 1.979029
|
|
--------------------------------------------------------
|
|
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 -3.9581 -162.277 -57.904 -54.130 0.0000 1.0000 0.0000
|
|
1 S(33) Bbb 1.9790 81.138 28.952 27.065 0.0000 0.0000 1.0000
|
|
Bcc 1.9790 81.138 28.952 27.065 1.0000 0.0000 0.0000
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
|
|
No NMR shielding tensors so no spin-rotation constants.
|
|
Leave Link 601 at Wed Mar 27 11:24:47 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\S1(3)\LOOS\27-Mar-2019\0
|
|
\\#p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,3\S\\Version=ES64L-G09R
|
|
evD.01\HF=-397.5036123\MP2=-397.6271263\MP3=-397.6472359\PUHF=-397.503
|
|
6123\PMP2-0=-397.6271263\MP4SDQ=-397.6488723\CCSD=-397.6485025\CCSD(T)
|
|
=-397.6532625\RMSD=3.231e-09\PG=OH [O(S1)]\\@
|
|
|
|
|
|
IT IS UNWORTHY OF EXCELLENT MEN TO LOSE HOURS LIKE SLAVES IN THE LABOR
|
|
OF CALCULATION WHICH COULD BE SAFELY RELEGATED TO ANYONE ELSE
|
|
IF A MACHINE WERE USED.
|
|
-- G.W. VON LEIBNIZ
|
|
Job cpu time: 0 days 0 hours 0 minutes 29.4 seconds.
|
|
File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1
|
|
Normal termination of Gaussian 09 at Wed Mar 27 11:24:48 2019.
|