1974 lines
120 KiB
Plaintext
1974 lines
120 KiB
Plaintext
Entering Gaussian System, Link 0=g09
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Input=H2S.inp
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Output=H2S.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/43352/Gau-7301.inp" -scrdir="/mnt/beegfs/tmpdir/43352/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 7302.
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Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
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Gaussian, Inc. All Rights Reserved.
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This is part of the Gaussian(R) 09 program. It is based on
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the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
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the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
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the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
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the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
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the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
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the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
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the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
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University), and the Gaussian 82(TM) system (copyright 1983,
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Carnegie Mellon University). Gaussian is a federally registered
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trademark of Gaussian, Inc.
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This software contains proprietary and confidential information,
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including trade secrets, belonging to Gaussian, Inc.
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This software is provided under written license and may be
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used, copied, transmitted, or stored only in accord with that
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written license.
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The following legend is applicable only to US Government
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contracts under FAR:
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RESTRICTED RIGHTS LEGEND
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Use, reproduction and disclosure by the US Government is
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subject to restrictions as set forth in subparagraphs (a)
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and (c) of the Commercial Computer Software - Restricted
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Rights clause in FAR 52.227-19.
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Gaussian, Inc.
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340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
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---------------------------------------------------------------
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Warning -- This program may not be used in any manner that
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competes with the business of Gaussian, Inc. or will provide
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assistance to any competitor of Gaussian, Inc. The licensee
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of this program is prohibited from giving any competitor of
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Gaussian, Inc. access to this program. By using this program,
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the user acknowledges that Gaussian, Inc. is engaged in the
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business of creating and licensing software in the field of
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computational chemistry and represents and warrants to the
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licensee that it is not a competitor of Gaussian, Inc. and that
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it will not use this program in any manner prohibited above.
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---------------------------------------------------------------
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Cite this work as:
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Gaussian 09, Revision D.01,
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M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
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M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
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G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
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A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
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M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
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Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
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J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
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K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
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K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
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M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
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V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
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O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
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R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
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P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
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O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
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and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
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******************************************
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Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
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5-Apr-2019
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******************************************
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-----------------------------------------------------------------
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#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint
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-----------------------------------------------------------------
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1/38=1/1;
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2/12=2,17=6,18=5,40=1/2;
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3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
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4//1;
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5/5=2,38=5/2;
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8/5=-1,6=4,9=120000,10=3/1,4;
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9/5=7,14=2/13;
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6/7=3/1;
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99/5=1,9=1/99;
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Leave Link 1 at Fri Apr 5 15:47:15 2019, MaxMem= 0 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
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--
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G2
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--
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Symbolic Z-matrix:
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Charge = 0 Multiplicity = 1
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S
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X 1 1.
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H 1 R 2 A
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H 1 R 2 A 3 180. 0
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Variables:
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R 1.34532
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A 46.20926
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NAtoms= 3 NQM= 3 NQMF= 0 NMMI= 0 NMMIF= 0
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NMic= 0 NMicF= 0.
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Isotopes and Nuclear Properties:
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(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
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in nuclear magnetons)
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Atom 1 2 3
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IAtWgt= 32 1 1
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AtmWgt= 31.9720718 1.0078250 1.0078250
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NucSpn= 0 1 1
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AtZEff= 0.0000000 0.0000000 0.0000000
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NQMom= 0.0000000 0.0000000 0.0000000
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NMagM= 0.0000000 2.7928460 2.7928460
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AtZNuc= 16.0000000 1.0000000 1.0000000
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Leave Link 101 at Fri Apr 5 15:47:15 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
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Input orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 16 0 0.000000 0.000000 0.000000
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2 1 0 0.971148 0.000000 0.930996
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3 1 0 -0.971148 0.000000 0.930996
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---------------------------------------------------------------------
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Distance matrix (angstroms):
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1 2 3
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1 S 0.000000
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2 H 1.345318 0.000000
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3 H 1.345318 1.942295 0.000000
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Stoichiometry H2S
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Framework group C2V[C2(S),SGV(H2)]
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Deg. of freedom 2
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Full point group C2V NOp 4
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Largest Abelian subgroup C2V NOp 4
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Largest concise Abelian subgroup C2 NOp 2
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Standard orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 16 0 0.000000 0.000000 0.103444
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2 1 0 0.000000 0.971148 -0.827552
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3 1 0 0.000000 -0.971148 -0.827552
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---------------------------------------------------------------------
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Rotational constants (GHZ): 307.5089473 265.8468824 142.5821291
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Leave Link 202 at Fri Apr 5 15:47:15 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
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Standard basis: Aug-CC-pVDZ (5D, 7F)
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Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
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Ernie: 10 primitive shells out of 67 were deleted.
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AO basis set (Overlap normalization):
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Atom S1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 0.195480818068
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0.1108000000D+06 0.2473264502D-03
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0.1661000000D+05 0.1917849609D-02
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0.3781000000D+04 0.9949164926D-02
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0.1071000000D+04 0.4024606574D-01
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0.3498000000D+03 0.1284272288D+00
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0.1263000000D+03 0.3030281224D+00
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0.4926000000D+02 0.4205361301D+00
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0.2016000000D+02 0.2302228118D+00
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0.5720000000D+01 0.2021310901D-01
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Atom S1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 0.195480818068
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0.3781000000D+04 -0.5704258203D-04
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0.1071000000D+04 -0.1860388020D-03
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0.3498000000D+03 -0.3427009259D-02
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0.1263000000D+03 -0.1562304640D-01
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0.4926000000D+02 -0.8130386109D-01
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0.2016000000D+02 -0.5831059483D-01
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0.5720000000D+01 0.5046764331D+00
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0.2182000000D+01 0.5994579212D+00
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Atom S1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.195480818068
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0.3781000000D+04 -0.7060308248D-05
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0.1071000000D+04 0.2628275250D-04
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0.1263000000D+03 0.1430252033D-02
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0.4926000000D+02 0.4150870042D-02
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0.2016000000D+02 0.1071433285D-01
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0.5720000000D+01 -0.1137041117D+00
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0.2182000000D+01 -0.4134807352D+00
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0.4327000000D+00 0.1219112878D+01
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Atom S1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.195480818068
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0.1570000000D+00 0.1000000000D+01
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Atom S1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.195480818068
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0.5070000000D-01 0.1000000000D+01
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Atom S1 Shell 6 P 6 bf 6 - 8 0.000000000000 0.000000000000 0.195480818068
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0.3997000000D+03 0.4492098529D-02
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0.9419000000D+02 0.3429423432D-01
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0.2975000000D+02 0.1448173162D+00
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0.1077000000D+02 0.3552755390D+00
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0.4119000000D+01 0.4613191954D+00
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0.1625000000D+01 0.2056299248D+00
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Atom S1 Shell 7 P 6 bf 9 - 11 0.000000000000 0.000000000000 0.195480818068
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0.9419000000D+02 0.3591120971D-03
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0.2975000000D+02 -0.2649934096D-02
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0.1077000000D+02 -0.2500977796D-02
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0.4119000000D+01 -0.4704960514D-01
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0.1625000000D+01 0.1371651777D+00
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0.4726000000D+00 0.9235408885D+00
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Atom S1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.195480818068
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0.1407000000D+00 0.1000000000D+01
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Atom S1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.195480818068
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0.3990000000D-01 0.1000000000D+01
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Atom S1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.195480818068
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0.4790000000D+00 0.1000000000D+01
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Atom S1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.195480818068
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0.1520000000D+00 0.1000000000D+01
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Atom H2 Shell 12 S 3 bf 28 - 28 0.000000000000 1.835203005100 -1.563846544547
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0.1301000000D+02 0.3349872639D-01
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0.1962000000D+01 0.2348008012D+00
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0.4446000000D+00 0.8136829579D+00
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Atom H2 Shell 13 S 1 bf 29 - 29 0.000000000000 1.835203005100 -1.563846544547
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0.1220000000D+00 0.1000000000D+01
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Atom H2 Shell 14 S 1 bf 30 - 30 0.000000000000 1.835203005100 -1.563846544547
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0.2974000000D-01 0.1000000000D+01
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Atom H2 Shell 15 P 1 bf 31 - 33 0.000000000000 1.835203005100 -1.563846544547
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0.7270000000D+00 0.1000000000D+01
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Atom H2 Shell 16 P 1 bf 34 - 36 0.000000000000 1.835203005100 -1.563846544547
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0.1410000000D+00 0.1000000000D+01
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Atom H3 Shell 17 S 3 bf 37 - 37 0.000000000000 -1.835203005100 -1.563846544547
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0.1301000000D+02 0.3349872639D-01
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0.1962000000D+01 0.2348008012D+00
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0.4446000000D+00 0.8136829579D+00
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Atom H3 Shell 18 S 1 bf 38 - 38 0.000000000000 -1.835203005100 -1.563846544547
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0.1220000000D+00 0.1000000000D+01
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Atom H3 Shell 19 S 1 bf 39 - 39 0.000000000000 -1.835203005100 -1.563846544547
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0.2974000000D-01 0.1000000000D+01
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Atom H3 Shell 20 P 1 bf 40 - 42 0.000000000000 -1.835203005100 -1.563846544547
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0.7270000000D+00 0.1000000000D+01
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Atom H3 Shell 21 P 1 bf 43 - 45 0.000000000000 -1.835203005100 -1.563846544547
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0.1410000000D+00 0.1000000000D+01
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There are 22 symmetry adapted cartesian basis functions of A1 symmetry.
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There are 4 symmetry adapted cartesian basis functions of A2 symmetry.
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There are 8 symmetry adapted cartesian basis functions of B1 symmetry.
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There are 13 symmetry adapted cartesian basis functions of B2 symmetry.
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There are 20 symmetry adapted basis functions of A1 symmetry.
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There are 4 symmetry adapted basis functions of A2 symmetry.
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There are 8 symmetry adapted basis functions of B1 symmetry.
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There are 13 symmetry adapted basis functions of B2 symmetry.
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45 basis functions, 103 primitive gaussians, 47 cartesian basis functions
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9 alpha electrons 9 beta electrons
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nuclear repulsion energy 12.8595610991 Hartrees.
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IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
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ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
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IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
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NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F
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Integral buffers will be 131072 words long.
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Raffenetti 2 integral format.
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Two-electron integral symmetry is turned on.
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Leave Link 301 at Fri Apr 5 15:47:15 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
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NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
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NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
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One-electron integrals computed using PRISM.
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One-electron integral symmetry used in STVInt
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NBasis= 45 RedAO= T EigKep= 1.09D-03 NBF= 20 4 8 13
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NBsUse= 45 1.00D-06 EigRej= -1.00D+00 NBFU= 20 4 8 13
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Leave Link 302 at Fri Apr 5 15:47:15 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
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DipDrv: MaxL=1.
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Leave Link 303 at Fri Apr 5 15:47:15 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 2.97D-02 ExpMax= 1.11D+05 ExpMxC= 1.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
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Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
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HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 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= -398.348007930514
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JPrj=0 DoOrth=F DoCkMO=F.
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Initial guess orbital symmetries:
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Occupied (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1)
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Virtual (A1) (B2) (B2) (A1) (B1) (A1) (A1) (B2) (A1) (A2)
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(B1) (B2) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (A1)
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(B1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (A1)
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(A2) (B2) (B1) (A1) (A1) (B2)
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The electronic state of the initial guess is 1-A1.
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Leave Link 401 at Fri Apr 5 15:47:16 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=1418816.
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IVT= 25933 IEndB= 25933 NGot= 33554432 MDV= 33239635
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LenX= 33239635 LenY= 33236985
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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= 1035 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= -398.680813141523
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DIIS: error= 3.23D-02 at cycle 1 NSaved= 1.
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NSaved= 1 IEnMin= 1 EnMin= -398.680813141523 IErMin= 1 ErrMin= 3.23D-02
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ErrMax= 3.23D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.83D-02 BMatP= 3.83D-02
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IDIUse=3 WtCom= 6.77D-01 WtEn= 3.23D-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= 0.445 Goal= None Shift= 0.000
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GapD= 0.445 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
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RMSDP=4.44D-03 MaxDP=5.99D-02 OVMax= 3.79D-02
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Cycle 2 Pass 1 IDiag 1:
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E= -398.697306555487 Delta-E= -0.016493413964 Rises=F Damp=F
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DIIS: error= 2.74D-03 at cycle 2 NSaved= 2.
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NSaved= 2 IEnMin= 2 EnMin= -398.697306555487 IErMin= 2 ErrMin= 2.74D-03
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ErrMax= 2.74D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.64D-04 BMatP= 3.83D-02
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IDIUse=3 WtCom= 9.73D-01 WtEn= 2.74D-02
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Coeff-Com: -0.223D-01 0.102D+01
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Coeff-En: 0.000D+00 0.100D+01
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Coeff: -0.217D-01 0.102D+01
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Gap= 0.426 Goal= None Shift= 0.000
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RMSDP=8.94D-04 MaxDP=1.96D-02 DE=-1.65D-02 OVMax= 1.13D-02
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Cycle 3 Pass 1 IDiag 1:
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E= -398.697971840693 Delta-E= -0.000665285206 Rises=F Damp=F
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DIIS: error= 1.46D-03 at cycle 3 NSaved= 3.
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NSaved= 3 IEnMin= 3 EnMin= -398.697971840693 IErMin= 3 ErrMin= 1.46D-03
|
|
ErrMax= 1.46D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.97D-05 BMatP= 5.64D-04
|
|
IDIUse=3 WtCom= 9.85D-01 WtEn= 1.46D-02
|
|
Coeff-Com: -0.788D-02 0.168D+00 0.840D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.777D-02 0.165D+00 0.842D+00
|
|
Gap= 0.419 Goal= None Shift= 0.000
|
|
RMSDP=1.81D-04 MaxDP=2.71D-03 DE=-6.65D-04 OVMax= 4.11D-03
|
|
|
|
Cycle 4 Pass 1 IDiag 1:
|
|
E= -398.698050067642 Delta-E= -0.000078226949 Rises=F Damp=F
|
|
DIIS: error= 5.05D-04 at cycle 4 NSaved= 4.
|
|
NSaved= 4 IEnMin= 4 EnMin= -398.698050067642 IErMin= 4 ErrMin= 5.05D-04
|
|
ErrMax= 5.05D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.97D-06 BMatP= 4.97D-05
|
|
IDIUse=3 WtCom= 9.95D-01 WtEn= 5.05D-03
|
|
Coeff-Com: 0.203D-02-0.105D+00-0.244D+00 0.135D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.202D-02-0.104D+00-0.243D+00 0.135D+01
|
|
Gap= 0.419 Goal= None Shift= 0.000
|
|
RMSDP=8.34D-05 MaxDP=5.99D-04 DE=-7.82D-05 OVMax= 2.00D-03
|
|
|
|
Cycle 5 Pass 1 IDiag 1:
|
|
E= -398.698063611078 Delta-E= -0.000013543436 Rises=F Damp=F
|
|
DIIS: error= 9.57D-05 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -398.698063611078 IErMin= 5 ErrMin= 9.57D-05
|
|
ErrMax= 9.57D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-07 BMatP= 3.97D-06
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.232D-03 0.350D-02-0.343D-02-0.150D+00 0.115D+01
|
|
Coeff: 0.232D-03 0.350D-02-0.343D-02-0.150D+00 0.115D+01
|
|
Gap= 0.419 Goal= None Shift= 0.000
|
|
RMSDP=1.81D-05 MaxDP=1.90D-04 DE=-1.35D-05 OVMax= 4.24D-04
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
E= -398.698064041579 Delta-E= -0.000000430501 Rises=F Damp=F
|
|
DIIS: error= 2.29D-05 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -398.698064041579 IErMin= 6 ErrMin= 2.29D-05
|
|
ErrMax= 2.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.66D-09 BMatP= 1.17D-07
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.118D-03 0.587D-02 0.172D-01-0.705D-01-0.112D+00 0.116D+01
|
|
Coeff: -0.118D-03 0.587D-02 0.172D-01-0.705D-01-0.112D+00 0.116D+01
|
|
Gap= 0.419 Goal= None Shift= 0.000
|
|
RMSDP=3.94D-06 MaxDP=4.10D-05 DE=-4.31D-07 OVMax= 9.39D-05
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
E= -398.698064062862 Delta-E= -0.000000021283 Rises=F Damp=F
|
|
DIIS: error= 2.31D-06 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -398.698064062862 IErMin= 7 ErrMin= 2.31D-06
|
|
ErrMax= 2.31D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-10 BMatP= 6.66D-09
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.116D-04-0.117D-02-0.298D-02 0.182D-01-0.246D-01-0.185D+00
|
|
Coeff-Com: 0.120D+01
|
|
Coeff: 0.116D-04-0.117D-02-0.298D-02 0.182D-01-0.246D-01-0.185D+00
|
|
Coeff: 0.120D+01
|
|
Gap= 0.419 Goal= None Shift= 0.000
|
|
RMSDP=6.44D-07 MaxDP=8.62D-06 DE=-2.13D-08 OVMax= 1.53D-05
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
E= -398.698064063468 Delta-E= -0.000000000606 Rises=F Damp=F
|
|
DIIS: error= 5.33D-07 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -398.698064063468 IErMin= 8 ErrMin= 5.33D-07
|
|
ErrMax= 5.33D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.09D-12 BMatP= 1.76D-10
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.233D-05 0.339D-03 0.720D-03-0.551D-02 0.123D-01 0.492D-01
|
|
Coeff-Com: -0.502D+00 0.145D+01
|
|
Coeff: -0.233D-05 0.339D-03 0.720D-03-0.551D-02 0.123D-01 0.492D-01
|
|
Coeff: -0.502D+00 0.145D+01
|
|
Gap= 0.419 Goal= None Shift= 0.000
|
|
RMSDP=1.51D-07 MaxDP=2.15D-06 DE=-6.06D-10 OVMax= 3.88D-06
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
E= -398.698064063499 Delta-E= -0.000000000031 Rises=F Damp=F
|
|
DIIS: error= 7.21D-08 at cycle 9 NSaved= 9.
|
|
NSaved= 9 IEnMin= 9 EnMin= -398.698064063499 IErMin= 9 ErrMin= 7.21D-08
|
|
ErrMax= 7.21D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-13 BMatP= 8.09D-12
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.200D-06-0.402D-04-0.740D-04 0.684D-03-0.204D-02-0.546D-02
|
|
Coeff-Com: 0.769D-01-0.332D+00 0.126D+01
|
|
Coeff: 0.200D-06-0.402D-04-0.740D-04 0.684D-03-0.204D-02-0.546D-02
|
|
Coeff: 0.769D-01-0.332D+00 0.126D+01
|
|
Gap= 0.419 Goal= None Shift= 0.000
|
|
RMSDP=2.67D-08 MaxDP=2.36D-07 DE=-3.15D-11 OVMax= 5.18D-07
|
|
|
|
Cycle 10 Pass 1 IDiag 1:
|
|
E= -398.698064063500 Delta-E= 0.000000000000 Rises=F Damp=F
|
|
DIIS: error= 8.65D-09 at cycle 10 NSaved= 10.
|
|
NSaved=10 IEnMin=10 EnMin= -398.698064063500 IErMin=10 ErrMin= 8.65D-09
|
|
ErrMax= 8.65D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-15 BMatP= 1.33D-13
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.322D-07 0.850D-05 0.155D-04-0.151D-03 0.484D-03 0.120D-02
|
|
Coeff-Com: -0.179D-01 0.825D-01-0.366D+00 0.130D+01
|
|
Coeff: -0.322D-07 0.850D-05 0.155D-04-0.151D-03 0.484D-03 0.120D-02
|
|
Coeff: -0.179D-01 0.825D-01-0.366D+00 0.130D+01
|
|
Gap= 0.419 Goal= None Shift= 0.000
|
|
RMSDP=2.56D-09 MaxDP=2.37D-08 DE=-4.55D-13 OVMax= 4.68D-08
|
|
|
|
SCF Done: E(ROHF) = -398.698064063 A.U. after 10 cycles
|
|
NFock= 10 Conv=0.26D-08 -V/T= 2.0002
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 3.986107514172D+02 PE=-9.749965739822D+02 EE= 1.648281974025D+02
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 0.0000, after 0.0000
|
|
Leave Link 502 at Fri Apr 5 15:47:16 2019, MaxMem= 33554432 cpu: 0.3
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
|
Windowed orbitals will be sorted by symmetry type.
|
|
GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1
|
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
ExpMin= 2.97D-02 ExpMax= 1.11D+05 ExpMxC= 1.07D+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 7.12D-06
|
|
Largest core mixing into a valence orbital is 5.59D-06
|
|
Largest valence mixing into a core orbital is 7.12D-06
|
|
Largest core mixing into a valence orbital is 5.59D-06
|
|
Range of M.O.s used for correlation: 2 45
|
|
NBasis= 45 NAE= 9 NBE= 9 NFC= 1 NFV= 0
|
|
NROrb= 44 NOA= 8 NOB= 8 NVA= 36 NVB= 36
|
|
|
|
**** Warning!!: The largest alpha MO coefficient is 0.13309734D+02
|
|
|
|
|
|
**** Warning!!: The largest beta MO coefficient is 0.13309734D+02
|
|
|
|
Singles contribution to E2= -0.1448588920D-15
|
|
Leave Link 801 at Fri Apr 5 15:47:17 2019, MaxMem= 33554432 cpu: 0.3
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
|
Semi-Direct transformation.
|
|
ModeAB= 4 MOrb= 8 LenV= 33334830
|
|
LASXX= 75782 LTotXX= 75782 LenRXX= 160862
|
|
LTotAB= 85080 MaxLAS= 295680 LenRXY= 0
|
|
NonZer= 236644 LenScr= 720896 LnRSAI= 295680
|
|
LnScr1= 786432 LExtra= 0 Total= 1963870
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=1 Pass 1: I= 1 to 8.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
ModeAB= 4 MOrb= 8 LenV= 33334830
|
|
LASXX= 75782 LTotXX= 75782 LenRXX= 132846
|
|
LTotAB= 57064 MaxLAS= 295680 LenRXY= 0
|
|
NonZer= 208628 LenScr= 720896 LnRSAI= 295680
|
|
LnScr1= 786432 LExtra= 0 Total= 1935854
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=2 Pass 1: I= 1 to 8.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
Spin components of T(2) and E(2):
|
|
alpha-alpha T2 = 0.8069413422D-02 E2= -0.1829490716D-01
|
|
alpha-beta T2 = 0.5294626927D-01 E2= -0.1270071114D+00
|
|
beta-beta T2 = 0.8069413422D-02 E2= -0.1829490716D-01
|
|
ANorm= 0.1033965713D+01
|
|
E2 = -0.1635969258D+00 EUMP2 = -0.39886166098925D+03
|
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
|
E(PUHF)= -0.39869806406D+03 E(PMP2)= -0.39886166099D+03
|
|
Leave Link 804 at Fri Apr 5 15:47:17 2019, MaxMem= 33554432 cpu: 0.5
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
|
CIDS: MDV= 33554432.
|
|
Frozen-core window: NFC= 1 NFV= 0.
|
|
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
|
Using original routines for 1st iteration, S=T.
|
|
Using DD4UQ or CC4UQ for 2nd and later iterations.
|
|
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1360839.
|
|
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= 1035 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= 184
|
|
NAB= 64 NAA= 28 NBB= 28.
|
|
DD1Dir will call FoFMem 1 times, MxPair= 184
|
|
NAB= 64 NAA= 28 NBB= 28.
|
|
MP4(R+Q)= 0.23982328D-01
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 3.7546959D-02 conv= 1.00D-05.
|
|
RLE energy= -0.1597672944
|
|
E3= -0.20060900D-01 EROMP3= -0.39888172189D+03
|
|
E4(SDQ)= -0.16947557D-02 ROMP4(SDQ)= -0.39888341665D+03
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.15967550 E(Corr)= -398.85773956
|
|
NORM(A)= 0.10321332D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 184
|
|
NAB= 64 NAA= 28 NBB= 28.
|
|
Norm of the A-vectors is 2.1692122D-01 conv= 1.00D-05.
|
|
RLE energy= -0.1644387637
|
|
DE(Corr)= -0.17940367 E(CORR)= -398.87746773 Delta=-1.97D-02
|
|
NORM(A)= 0.10341713D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 184
|
|
NAB= 64 NAA= 28 NBB= 28.
|
|
Norm of the A-vectors is 1.7781194D-01 conv= 1.00D-05.
|
|
RLE energy= -0.1757453527
|
|
DE(Corr)= -0.18043640 E(CORR)= -398.87850047 Delta=-1.03D-03
|
|
NORM(A)= 0.10399678D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 184
|
|
NAB= 64 NAA= 28 NBB= 28.
|
|
Norm of the A-vectors is 8.4207605D-02 conv= 1.00D-05.
|
|
RLE energy= -0.1848124661
|
|
DE(Corr)= -0.18307500 E(CORR)= -398.88113907 Delta=-2.64D-03
|
|
NORM(A)= 0.10455492D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 184
|
|
NAB= 64 NAA= 28 NBB= 28.
|
|
Norm of the A-vectors is 6.0672127D-03 conv= 1.00D-05.
|
|
RLE energy= -0.1851331855
|
|
DE(Corr)= -0.18529887 E(CORR)= -398.88336293 Delta=-2.22D-03
|
|
NORM(A)= 0.10458001D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 184
|
|
NAB= 64 NAA= 28 NBB= 28.
|
|
Norm of the A-vectors is 2.8428927D-03 conv= 1.00D-05.
|
|
RLE energy= -0.1854508865
|
|
DE(Corr)= -0.18537518 E(CORR)= -398.88343925 Delta=-7.63D-05
|
|
NORM(A)= 0.10460143D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 184
|
|
NAB= 64 NAA= 28 NBB= 28.
|
|
Norm of the A-vectors is 2.4938987D-04 conv= 1.00D-05.
|
|
RLE energy= -0.1854502150
|
|
DE(Corr)= -0.18545037 E(CORR)= -398.88351444 Delta=-7.52D-05
|
|
NORM(A)= 0.10460158D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 184
|
|
NAB= 64 NAA= 28 NBB= 28.
|
|
Norm of the A-vectors is 7.2829372D-05 conv= 1.00D-05.
|
|
RLE energy= -0.1854502376
|
|
DE(Corr)= -0.18545041 E(CORR)= -398.88351447 Delta=-3.41D-08
|
|
NORM(A)= 0.10460157D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 184
|
|
NAB= 64 NAA= 28 NBB= 28.
|
|
Norm of the A-vectors is 2.3430689D-05 conv= 1.00D-05.
|
|
RLE energy= -0.1854500839
|
|
DE(Corr)= -0.18545011 E(CORR)= -398.88351418 Delta= 2.94D-07
|
|
NORM(A)= 0.10460157D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 184
|
|
NAB= 64 NAA= 28 NBB= 28.
|
|
Norm of the A-vectors is 8.9559147D-06 conv= 1.00D-05.
|
|
RLE energy= -0.1854501678
|
|
DE(Corr)= -0.18545015 E(CORR)= -398.88351421 Delta=-3.87D-08
|
|
NORM(A)= 0.10460158D+01
|
|
CI/CC converged in 10 iterations to DelEn=-3.87D-08 Conv= 1.00D-07 ErrA1= 8.96D-06 Conv= 1.00D-05
|
|
Largest amplitude= 3.34D-02
|
|
Time for triples= 11.21 seconds.
|
|
T4(CCSD)= -0.52121068D-02
|
|
T5(CCSD)= 0.93172364D-04
|
|
CCSD(T)= -0.39888863315D+03
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Fri Apr 5 15:48:21 2019, MaxMem= 33554432 cpu: 15.9
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
|
|
|
**********************************************************************
|
|
|
|
Population analysis using the SCF density.
|
|
|
|
**********************************************************************
|
|
|
|
Orbital symmetries:
|
|
Occupied (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1)
|
|
Virtual (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (A2)
|
|
(B1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (A1)
|
|
(B1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (A1)
|
|
(B2) (A2) (B1) (A1) (A1) (B2)
|
|
The electronic state is 1-A1.
|
|
Alpha occ. eigenvalues -- -91.97197 -8.97371 -6.65576 -6.65471 -6.65228
|
|
Alpha occ. eigenvalues -- -0.98257 -0.58798 -0.50095 -0.38480
|
|
Alpha virt. eigenvalues -- 0.03435 0.06177 0.11229 0.11956 0.12483
|
|
Alpha virt. eigenvalues -- 0.17687 0.20918 0.24088 0.27686 0.31395
|
|
Alpha virt. eigenvalues -- 0.31933 0.41588 0.46604 0.48038 0.53558
|
|
Alpha virt. eigenvalues -- 0.53644 0.54055 0.57609 0.60453 0.84012
|
|
Alpha virt. eigenvalues -- 0.87009 0.87208 0.89455 1.12543 1.14798
|
|
Alpha virt. eigenvalues -- 1.16703 1.17547 1.26031 1.39729 1.61486
|
|
Alpha virt. eigenvalues -- 1.84467 1.84911 1.89818 2.00171 2.35670
|
|
Alpha virt. eigenvalues -- 2.43796
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
(A1)--O (A1)--O (B2)--O (A1)--O (B1)--O
|
|
Eigenvalues -- -91.97197 -8.97371 -6.65576 -6.65471 -6.65228
|
|
1 1 S 1S 1.00127 -0.27472 0.00000 -0.00193 0.00000
|
|
2 2S -0.00432 1.03778 0.00000 0.00683 0.00000
|
|
3 3S 0.00119 0.04258 0.00000 -0.00195 0.00000
|
|
4 4S -0.00248 -0.04874 0.00000 0.00365 0.00000
|
|
5 5S -0.00050 -0.00843 0.00000 0.00145 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.99691
|
|
7 6PY 0.00000 0.00000 0.99605 0.00000 0.00000
|
|
8 6PZ -0.00006 -0.00611 0.00000 0.99634 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00924
|
|
10 7PY 0.00000 0.00000 0.01222 0.00000 0.00000
|
|
11 7PZ -0.00006 -0.00255 0.00000 0.01102 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 -0.00010
|
|
13 8PY 0.00000 0.00000 -0.00557 0.00000 0.00000
|
|
14 8PZ 0.00085 0.01628 0.00000 -0.00268 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 -0.00003
|
|
16 9PY 0.00000 0.00000 -0.00006 0.00000 0.00000
|
|
17 9PZ 0.00010 0.00183 0.00000 -0.00022 0.00000
|
|
18 10D 0 0.00001 0.00029 0.00000 -0.00057 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 -0.00039
|
|
20 10D-1 0.00000 0.00000 -0.00082 0.00000 0.00000
|
|
21 10D+2 -0.00003 -0.00084 0.00000 0.00003 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 -0.00007 -0.00154 0.00000 0.00082 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00025
|
|
25 11D-1 0.00000 0.00000 0.00194 0.00000 0.00000
|
|
26 11D+2 0.00018 0.00348 0.00000 -0.00023 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 H 1S 0.00002 0.00055 0.00044 -0.00057 0.00000
|
|
29 2S 0.00111 0.02065 0.00531 -0.00205 0.00000
|
|
30 3S 0.00006 0.00100 -0.00024 -0.00018 0.00000
|
|
31 4PX 0.00000 0.00000 0.00000 0.00000 0.00004
|
|
32 4PY 0.00003 0.00047 0.00002 0.00015 0.00000
|
|
33 4PZ -0.00004 -0.00061 0.00006 -0.00018 0.00000
|
|
34 5PX 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
35 5PY -0.00032 -0.00574 -0.00121 0.00060 0.00000
|
|
36 5PZ 0.00032 0.00566 0.00131 -0.00014 0.00000
|
|
37 3 H 1S 0.00002 0.00055 -0.00044 -0.00057 0.00000
|
|
38 2S 0.00111 0.02065 -0.00531 -0.00205 0.00000
|
|
39 3S 0.00006 0.00100 0.00024 -0.00018 0.00000
|
|
40 4PX 0.00000 0.00000 0.00000 0.00000 0.00004
|
|
41 4PY -0.00003 -0.00047 0.00002 -0.00015 0.00000
|
|
42 4PZ -0.00004 -0.00061 -0.00006 -0.00018 0.00000
|
|
43 5PX 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
44 5PY 0.00032 0.00574 -0.00121 -0.00060 0.00000
|
|
45 5PZ 0.00032 0.00566 -0.00131 -0.00014 0.00000
|
|
6 7 8 9 10
|
|
(A1)--O (B2)--O (A1)--O (B1)--O (A1)--V
|
|
Eigenvalues -- -0.98257 -0.58798 -0.50095 -0.38480 0.03435
|
|
1 1 S 1S 0.07075 0.00000 0.02920 0.00000 0.01171
|
|
2 2S -0.26164 0.00000 -0.11108 0.00000 -0.05526
|
|
3 3S 0.44920 0.00000 0.19749 0.00000 0.06404
|
|
4 4S 0.41758 0.00000 0.33515 0.00000 0.54122
|
|
5 5S 0.01039 0.00000 0.05695 0.00000 2.29730
|
|
6 6PX 0.00000 0.00000 0.00000 -0.24655 0.00000
|
|
7 6PY 0.00000 -0.19204 0.00000 0.00000 0.00000
|
|
8 6PZ 0.04102 0.00000 -0.20940 0.00000 0.02790
|
|
9 7PX 0.00000 0.00000 0.00000 0.57556 0.00000
|
|
10 7PY 0.00000 0.41785 0.00000 0.00000 0.00000
|
|
11 7PZ -0.07263 0.00000 0.46866 0.00000 -0.05409
|
|
12 8PX 0.00000 0.00000 0.00000 0.50503 0.00000
|
|
13 8PY 0.00000 0.24115 0.00000 0.00000 0.00000
|
|
14 8PZ -0.02065 0.00000 0.33080 0.00000 -0.47162
|
|
15 9PX 0.00000 0.00000 0.00000 0.05372 0.00000
|
|
16 9PY 0.00000 -0.02417 0.00000 0.00000 0.00000
|
|
17 9PZ -0.00067 0.00000 0.01118 0.00000 -0.61484
|
|
18 10D 0 0.00711 0.00000 -0.02272 0.00000 -0.00273
|
|
19 10D+1 0.00000 0.00000 0.00000 -0.01580 0.00000
|
|
20 10D-1 0.00000 -0.08386 0.00000 0.00000 0.00000
|
|
21 10D+2 -0.01286 0.00000 0.02626 0.00000 0.00585
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 -0.00411 0.00000 -0.01334 0.00000 0.05700
|
|
24 11D+1 0.00000 0.00000 0.00000 -0.00581 0.00000
|
|
25 11D-1 0.00000 -0.01069 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00399 0.00000 0.01088 0.00000 -0.08143
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 H 1S 0.18367 0.31002 -0.21259 0.00000 -0.01178
|
|
29 2S 0.01469 0.12421 -0.09787 0.00000 -0.64945
|
|
30 3S 0.00158 0.03572 -0.00822 0.00000 -1.31106
|
|
31 4PX 0.00000 0.00000 0.00000 0.01861 0.00000
|
|
32 4PY -0.01956 -0.01095 0.01686 0.00000 -0.00507
|
|
33 4PZ 0.01727 0.02039 -0.00418 0.00000 0.00550
|
|
34 5PX 0.00000 0.00000 0.00000 0.01896 0.00000
|
|
35 5PY 0.00060 -0.00106 0.00489 0.00000 0.14500
|
|
36 5PZ -0.00415 0.00526 -0.00057 0.00000 -0.12501
|
|
37 3 H 1S 0.18367 -0.31002 -0.21259 0.00000 -0.01178
|
|
38 2S 0.01469 -0.12421 -0.09787 0.00000 -0.64945
|
|
39 3S 0.00158 -0.03572 -0.00822 0.00000 -1.31106
|
|
40 4PX 0.00000 0.00000 0.00000 0.01861 0.00000
|
|
41 4PY 0.01956 -0.01095 -0.01686 0.00000 0.00507
|
|
42 4PZ 0.01727 -0.02039 -0.00418 0.00000 0.00550
|
|
43 5PX 0.00000 0.00000 0.00000 0.01896 0.00000
|
|
44 5PY -0.00060 -0.00106 -0.00489 0.00000 -0.14500
|
|
45 5PZ -0.00415 -0.00526 -0.00057 0.00000 -0.12501
|
|
11 12 13 14 15
|
|
(B2)--V (A1)--V (B2)--V (B1)--V (A1)--V
|
|
Eigenvalues -- 0.06177 0.11229 0.11956 0.12483 0.17687
|
|
1 1 S 1S 0.00000 -0.00576 0.00000 0.00000 -0.03074
|
|
2 2S 0.00000 0.04655 0.00000 0.00000 0.05667
|
|
3 3S 0.00000 -0.00176 0.00000 0.00000 -0.31047
|
|
4 4S 0.00000 -0.40816 0.00000 0.00000 0.94973
|
|
5 5S 0.00000 -0.94996 0.00000 0.00000 5.89282
|
|
6 6PX 0.00000 0.00000 0.00000 0.07104 0.00000
|
|
7 6PY 0.04467 0.00000 -0.04193 0.00000 0.00000
|
|
8 6PZ 0.00000 0.04716 0.00000 0.00000 -0.05806
|
|
9 7PX 0.00000 0.00000 0.00000 -0.14241 0.00000
|
|
10 7PY -0.11396 0.00000 0.07534 0.00000 0.00000
|
|
11 7PZ 0.00000 -0.10130 0.00000 0.00000 0.18427
|
|
12 8PX 0.00000 0.00000 0.00000 -0.44928 0.00000
|
|
13 8PY -0.03844 0.00000 1.02664 0.00000 0.00000
|
|
14 8PZ 0.00000 -0.06891 0.00000 0.00000 -1.25680
|
|
15 9PX 0.00000 0.00000 0.00000 1.26259 0.00000
|
|
16 9PY -1.05669 0.00000 2.29283 0.00000 0.00000
|
|
17 9PZ 0.00000 1.55680 0.00000 0.00000 -1.19733
|
|
18 10D 0 0.00000 0.02855 0.00000 0.00000 -0.01305
|
|
19 10D+1 0.00000 0.00000 0.00000 0.01805 0.00000
|
|
20 10D-1 -0.00656 0.00000 0.11415 0.00000 0.00000
|
|
21 10D+2 0.00000 -0.01987 0.00000 0.00000 0.00852
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 -0.12841 0.00000 0.00000 0.18974
|
|
24 11D+1 0.00000 0.00000 0.00000 -0.07095 0.00000
|
|
25 11D-1 -0.00576 0.00000 -0.35589 0.00000 0.00000
|
|
26 11D+2 0.00000 0.02727 0.00000 0.00000 -0.33522
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 H 1S -0.00208 0.03353 -0.14406 0.00000 0.05423
|
|
29 2S -0.07579 0.61276 -1.80988 0.00000 -1.97836
|
|
30 3S 3.17277 0.29843 -2.05033 0.00000 -1.67129
|
|
31 4PX 0.00000 0.00000 0.00000 0.00604 0.00000
|
|
32 4PY 0.00779 -0.00719 0.00696 0.00000 0.01725
|
|
33 4PZ -0.01084 0.01041 0.00323 0.00000 -0.00439
|
|
34 5PX 0.00000 0.00000 0.00000 -0.10163 0.00000
|
|
35 5PY -0.01353 -0.08192 0.25315 0.00000 0.62772
|
|
36 5PZ 0.01251 -0.04325 -0.28916 0.00000 -0.54209
|
|
37 3 H 1S 0.00208 0.03353 0.14406 0.00000 0.05423
|
|
38 2S 0.07579 0.61276 1.80988 0.00000 -1.97836
|
|
39 3S -3.17277 0.29843 2.05033 0.00000 -1.67129
|
|
40 4PX 0.00000 0.00000 0.00000 0.00604 0.00000
|
|
41 4PY 0.00779 0.00719 0.00696 0.00000 -0.01725
|
|
42 4PZ 0.01084 0.01041 -0.00323 0.00000 -0.00439
|
|
43 5PX 0.00000 0.00000 0.00000 -0.10163 0.00000
|
|
44 5PY -0.01353 0.08192 0.25315 0.00000 -0.62772
|
|
45 5PZ -0.01251 -0.04325 0.28916 0.00000 -0.54209
|
|
16 17 18 19 20
|
|
(B2)--V (A1)--V (A1)--V (A2)--V (B1)--V
|
|
Eigenvalues -- 0.20918 0.24088 0.27686 0.31395 0.31933
|
|
1 1 S 1S 0.00000 0.00569 0.00122 0.00000 0.00000
|
|
2 2S 0.00000 -0.05388 -0.01652 0.00000 0.00000
|
|
3 3S 0.00000 -0.00881 -0.00982 0.00000 0.00000
|
|
4 4S 0.00000 0.61133 0.06388 0.00000 0.00000
|
|
5 5S 0.00000 3.25539 1.21238 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.03462
|
|
7 6PY -0.14790 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.08643 0.05059 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 -0.06266
|
|
10 7PY 0.34742 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 -0.17196 -0.08493 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 -0.68932
|
|
13 8PY -0.08242 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 -1.11687 -0.91232 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 -0.24998
|
|
16 9PY -2.12341 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 -0.64255 -0.50831 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00666 -0.13025 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 -0.12112
|
|
20 10D-1 0.05863 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.10784 -0.03943 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.12334 0.00000
|
|
23 11D 0 0.00000 -0.02732 0.06465 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 -0.24219
|
|
25 11D-1 0.48414 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.04679 0.06974 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.26267 0.00000
|
|
28 2 H 1S -0.14615 -0.14458 -0.03173 0.00000 0.00000
|
|
29 2S 0.75372 -1.85752 -0.70583 0.00000 0.00000
|
|
30 3S 2.85633 -0.50639 -0.16814 0.00000 0.00000
|
|
31 4PX 0.00000 0.00000 0.00000 -0.00647 -0.00787
|
|
32 4PY 0.00324 0.00811 0.00562 0.00000 0.00000
|
|
33 4PZ 0.00435 -0.00986 -0.00339 0.00000 0.00000
|
|
34 5PX 0.00000 0.00000 0.00000 0.65809 0.71207
|
|
35 5PY -0.41613 -0.07549 0.44394 0.00000 0.00000
|
|
36 5PZ 0.51331 -0.21873 0.56620 0.00000 0.00000
|
|
37 3 H 1S 0.14615 -0.14458 -0.03173 0.00000 0.00000
|
|
38 2S -0.75372 -1.85752 -0.70583 0.00000 0.00000
|
|
39 3S -2.85633 -0.50639 -0.16814 0.00000 0.00000
|
|
40 4PX 0.00000 0.00000 0.00000 0.00647 -0.00787
|
|
41 4PY 0.00324 -0.00811 -0.00562 0.00000 0.00000
|
|
42 4PZ -0.00435 -0.00986 -0.00339 0.00000 0.00000
|
|
43 5PX 0.00000 0.00000 0.00000 -0.65809 0.71207
|
|
44 5PY -0.41613 0.07549 -0.44394 0.00000 0.00000
|
|
45 5PZ -0.51331 -0.21873 0.56620 0.00000 0.00000
|
|
21 22 23 24 25
|
|
(B2)--V (A1)--V (B2)--V (A1)--V (B1)--V
|
|
Eigenvalues -- 0.41588 0.46604 0.48038 0.53558 0.53644
|
|
1 1 S 1S 0.00000 -0.00352 0.00000 0.00552 0.00000
|
|
2 2S 0.00000 -0.00654 0.00000 -0.20350 0.00000
|
|
3 3S 0.00000 -0.05748 0.00000 -0.24026 0.00000
|
|
4 4S 0.00000 -0.36646 0.00000 4.84914 0.00000
|
|
5 5S 0.00000 3.08823 0.00000 3.70149 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.07320
|
|
7 6PY 0.03267 0.00000 -0.03639 0.00000 0.00000
|
|
8 6PZ 0.00000 0.05038 0.00000 0.05488 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 -0.20041
|
|
10 7PY -0.02542 0.00000 0.03638 0.00000 0.00000
|
|
11 7PZ 0.00000 -0.13503 0.00000 -0.11246 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 -1.04860
|
|
13 8PY -2.69951 0.00000 2.84461 0.00000 0.00000
|
|
14 8PZ 0.00000 -0.48772 0.00000 -3.19416 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 -0.57407
|
|
16 9PY -1.27701 0.00000 0.50361 0.00000 0.00000
|
|
17 9PZ 0.00000 -1.17642 0.00000 -0.95171 0.00000
|
|
18 10D 0 0.00000 0.05392 0.00000 0.06273 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.05813
|
|
20 10D-1 0.11102 0.00000 0.06571 0.00000 0.00000
|
|
21 10D+2 0.00000 -0.09055 0.00000 0.00576 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.58691 0.00000 1.52347 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 1.47668
|
|
25 11D-1 1.57154 0.00000 -0.12673 0.00000 0.00000
|
|
26 11D+2 0.00000 -0.92905 0.00000 0.27802 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 H 1S -0.18343 0.10566 -0.05834 0.02383 0.00000
|
|
29 2S 4.13661 -1.71923 -2.47509 -3.82655 0.00000
|
|
30 3S 0.23304 -0.44842 -0.54598 -0.68376 0.00000
|
|
31 4PX 0.00000 0.00000 0.00000 0.00000 -0.02853
|
|
32 4PY -0.01496 0.01027 0.00716 -0.00371 0.00000
|
|
33 4PZ 0.01274 -0.00955 0.02081 -0.00743 0.00000
|
|
34 5PX 0.00000 0.00000 0.00000 0.00000 1.32967
|
|
35 5PY -0.12312 -0.25691 0.25807 1.86656 0.00000
|
|
36 5PZ 0.92181 0.33765 -1.89445 -0.43389 0.00000
|
|
37 3 H 1S 0.18343 0.10566 0.05834 0.02383 0.00000
|
|
38 2S -4.13661 -1.71923 2.47509 -3.82655 0.00000
|
|
39 3S -0.23304 -0.44842 0.54598 -0.68376 0.00000
|
|
40 4PX 0.00000 0.00000 0.00000 0.00000 -0.02853
|
|
41 4PY -0.01496 -0.01027 0.00716 0.00371 0.00000
|
|
42 4PZ -0.01274 -0.00955 -0.02081 -0.00743 0.00000
|
|
43 5PX 0.00000 0.00000 0.00000 0.00000 1.32967
|
|
44 5PY -0.12312 0.25691 0.25807 -1.86656 0.00000
|
|
45 5PZ -0.92181 0.33765 1.89445 -0.43389 0.00000
|
|
26 27 28 29 30
|
|
(A2)--V (A1)--V (B2)--V (A1)--V (B1)--V
|
|
Eigenvalues -- 0.54055 0.57609 0.60453 0.84012 0.87009
|
|
1 1 S 1S 0.00000 0.02228 0.00000 -0.03161 0.00000
|
|
2 2S 0.00000 -0.28305 0.00000 -0.09906 0.00000
|
|
3 3S 0.00000 -0.13510 0.00000 -0.57790 0.00000
|
|
4 4S 0.00000 6.91389 0.00000 2.82905 0.00000
|
|
5 5S 0.00000 5.12973 0.00000 1.52289 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.30569
|
|
7 6PY 0.00000 0.00000 0.07660 0.00000 0.00000
|
|
8 6PZ 0.00000 0.02098 0.00000 -0.13561 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 -1.32972
|
|
10 7PY 0.00000 0.00000 -0.11627 0.00000 0.00000
|
|
11 7PZ 0.00000 -0.01474 0.00000 0.46613 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 2.11888
|
|
13 8PY 0.00000 0.00000 -8.79780 0.00000 0.00000
|
|
14 8PZ 0.00000 -3.36571 0.00000 -1.26471 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 -0.37011
|
|
16 9PY 0.00000 0.00000 -1.06471 0.00000 0.00000
|
|
17 9PZ 0.00000 -0.55278 0.00000 -0.31658 0.00000
|
|
18 10D 0 0.00000 -0.04612 0.00000 0.06277 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 -0.09187
|
|
20 10D-1 0.00000 0.00000 -0.06092 0.00000 0.00000
|
|
21 10D+2 0.00000 -0.02867 0.00000 -0.42278 0.00000
|
|
22 10D-2 0.05149 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 -0.63106 0.00000 -0.24574 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 -0.45622
|
|
25 11D-1 0.00000 0.00000 2.90994 0.00000 0.00000
|
|
26 11D+2 0.00000 -1.33198 0.00000 0.28780 0.00000
|
|
27 11D-2 1.49108 0.00000 0.00000 0.00000 0.00000
|
|
28 2 H 1S 0.00000 -0.09667 -0.02103 0.81918 0.00000
|
|
29 2S 0.00000 -5.36284 12.78998 -2.48876 0.00000
|
|
30 3S 0.00000 -0.93202 0.89962 -0.10578 0.00000
|
|
31 4PX 0.02248 0.00000 0.00000 0.00000 -0.02932
|
|
32 4PY 0.00000 0.00511 0.02931 0.13227 0.00000
|
|
33 4PZ 0.00000 0.02359 0.00717 -0.02976 0.00000
|
|
34 5PX -1.28224 0.00000 0.00000 0.00000 -0.56523
|
|
35 5PY 0.00000 1.22329 -4.69338 0.35520 0.00000
|
|
36 5PZ 0.00000 -2.28469 3.29247 -0.59877 0.00000
|
|
37 3 H 1S 0.00000 -0.09667 0.02103 0.81918 0.00000
|
|
38 2S 0.00000 -5.36284 -12.78998 -2.48876 0.00000
|
|
39 3S 0.00000 -0.93202 -0.89962 -0.10578 0.00000
|
|
40 4PX -0.02248 0.00000 0.00000 0.00000 -0.02932
|
|
41 4PY 0.00000 -0.00511 0.02931 -0.13227 0.00000
|
|
42 4PZ 0.00000 0.02359 -0.00717 -0.02976 0.00000
|
|
43 5PX 1.28224 0.00000 0.00000 0.00000 -0.56523
|
|
44 5PY 0.00000 -1.22329 -4.69338 -0.35520 0.00000
|
|
45 5PZ 0.00000 -2.28469 -3.29247 -0.59877 0.00000
|
|
31 32 33 34 35
|
|
(B2)--V (A1)--V (A2)--V (B1)--V (A1)--V
|
|
Eigenvalues -- 0.87208 0.89455 1.12543 1.14798 1.16703
|
|
1 1 S 1S 0.00000 -0.03551 0.00000 0.00000 -0.02396
|
|
2 2S 0.00000 -0.02950 0.00000 0.00000 -0.11391
|
|
3 3S 0.00000 -0.54213 0.00000 0.00000 -0.50774
|
|
4 4S 0.00000 0.47847 0.00000 0.00000 2.04046
|
|
5 5S 0.00000 -2.11118 0.00000 0.00000 -0.09074
|
|
6 6PX 0.00000 0.00000 0.00000 0.01721 0.00000
|
|
7 6PY -0.22773 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.26385 0.00000 0.00000 0.03171
|
|
9 7PX 0.00000 0.00000 0.00000 -0.12170 0.00000
|
|
10 7PY 0.88327 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 -1.20210 0.00000 0.00000 -0.20871
|
|
12 8PX 0.00000 0.00000 0.00000 0.58853 0.00000
|
|
13 8PY -2.43347 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 2.49677 0.00000 0.00000 0.26377
|
|
15 9PX 0.00000 0.00000 0.00000 0.05528 0.00000
|
|
16 9PY 0.82000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.11896 0.00000 0.00000 0.11864
|
|
18 10D 0 0.00000 -0.21018 0.00000 0.00000 1.07080
|
|
19 10D+1 0.00000 0.00000 0.00000 1.18041 0.00000
|
|
20 10D-1 0.44327 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 -0.02082 0.00000 0.00000 0.43304
|
|
22 10D-2 0.00000 0.00000 1.15993 0.00000 0.00000
|
|
23 11D 0 0.00000 -0.57725 0.00000 0.00000 -1.51630
|
|
24 11D+1 0.00000 0.00000 0.00000 -1.16253 0.00000
|
|
25 11D-1 -0.44625 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.23463 0.00000 0.00000 -0.67583
|
|
27 11D-2 0.00000 0.00000 -1.04432 0.00000 0.00000
|
|
28 2 H 1S -0.62821 0.26012 0.00000 0.00000 0.16507
|
|
29 2S 2.76371 1.04038 0.00000 0.00000 -0.79067
|
|
30 3S -1.09643 0.30690 0.00000 0.00000 0.03976
|
|
31 4PX 0.00000 0.00000 0.17562 -0.15898 0.00000
|
|
32 4PY -0.05933 -0.03248 0.00000 0.00000 -0.10920
|
|
33 4PZ 0.12038 0.05981 0.00000 0.00000 -0.15291
|
|
34 5PX 0.00000 0.00000 0.20506 -0.35330 0.00000
|
|
35 5PY -0.92364 -0.24395 0.00000 0.00000 -0.05832
|
|
36 5PZ 0.59352 -0.39802 0.00000 0.00000 -0.79388
|
|
37 3 H 1S 0.62821 0.26012 0.00000 0.00000 0.16507
|
|
38 2S -2.76371 1.04038 0.00000 0.00000 -0.79067
|
|
39 3S 1.09643 0.30690 0.00000 0.00000 0.03976
|
|
40 4PX 0.00000 0.00000 -0.17562 -0.15898 0.00000
|
|
41 4PY -0.05933 0.03248 0.00000 0.00000 0.10920
|
|
42 4PZ -0.12038 0.05981 0.00000 0.00000 -0.15291
|
|
43 5PX 0.00000 0.00000 -0.20506 -0.35330 0.00000
|
|
44 5PY -0.92364 0.24395 0.00000 0.00000 0.05832
|
|
45 5PZ -0.59352 -0.39802 0.00000 0.00000 -0.79388
|
|
36 37 38 39 40
|
|
(B2)--V (A1)--V (B2)--V (A1)--V (B2)--V
|
|
Eigenvalues -- 1.17547 1.26031 1.39729 1.61486 1.84467
|
|
1 1 S 1S 0.00000 -0.02977 0.00000 -0.14230 0.00000
|
|
2 2S 0.00000 -0.19376 0.00000 -0.96511 0.00000
|
|
3 3S 0.00000 -0.70684 0.00000 -3.47616 0.00000
|
|
4 4S 0.00000 3.29557 0.00000 13.30973 0.00000
|
|
5 5S 0.00000 2.87787 0.00000 3.50042 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY -0.18917 0.00000 0.08833 0.00000 -0.02465
|
|
8 6PZ 0.00000 -0.05912 0.00000 -0.04423 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 1.09535 0.00000 -0.62006 0.00000 0.28092
|
|
11 7PZ 0.00000 0.28198 0.00000 0.37543 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY -8.65868 0.00000 5.84682 0.00000 -3.70124
|
|
14 8PZ 0.00000 -1.97865 0.00000 -5.86772 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY -0.68861 0.00000 0.07607 0.00000 0.03055
|
|
17 9PZ 0.00000 -0.74281 0.00000 -0.59838 0.00000
|
|
18 10D 0 0.00000 -0.51091 0.00000 -0.15843 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 -0.72260 0.00000 -0.89469 0.00000 -0.04340
|
|
21 10D+2 0.00000 1.03103 0.00000 -0.35800 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.52986 0.00000 0.84191 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 3.63305 0.00000 -1.59496 0.00000 1.41634
|
|
26 11D+2 0.00000 -1.09328 0.00000 -0.88134 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 H 1S 0.41551 0.37607 -0.99454 -0.70229 0.29379
|
|
29 2S 9.47525 -3.09148 -5.47717 -6.63808 4.46544
|
|
30 3S 0.06692 -0.40591 -0.05652 -0.46472 -0.07762
|
|
31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 4PY -0.14956 0.09599 0.03975 -0.03042 0.62466
|
|
33 4PZ 0.09051 -0.08420 0.12336 -0.23686 0.53405
|
|
34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 5PY -2.07720 0.44960 1.48761 2.09356 -1.70910
|
|
36 5PZ 2.35766 -0.44130 -1.87584 -1.62414 0.77220
|
|
37 3 H 1S -0.41551 0.37607 0.99454 -0.70229 -0.29379
|
|
38 2S -9.47525 -3.09148 5.47717 -6.63808 -4.46544
|
|
39 3S -0.06692 -0.40591 0.05652 -0.46472 0.07762
|
|
40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 4PY -0.14956 -0.09599 0.03975 0.03042 0.62466
|
|
42 4PZ -0.09051 -0.08420 -0.12336 -0.23686 -0.53405
|
|
43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 5PY -2.07720 -0.44960 1.48761 -2.09356 -1.70910
|
|
45 5PZ -2.35766 -0.44130 1.87584 -1.62414 -0.77220
|
|
41 42 43 44 45
|
|
(A2)--V (B1)--V (A1)--V (A1)--V (B2)--V
|
|
Eigenvalues -- 1.84911 1.89818 2.00171 2.35670 2.43796
|
|
1 1 S 1S 0.00000 0.00000 -0.05790 0.02227 0.00000
|
|
2 2S 0.00000 0.00000 -0.34226 -0.20271 0.00000
|
|
3 3S 0.00000 0.00000 -1.35261 0.06101 0.00000
|
|
4 4S 0.00000 0.00000 4.91101 1.88278 0.00000
|
|
5 5S 0.00000 0.00000 1.65608 0.36587 0.00000
|
|
6 6PX 0.00000 0.05206 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 -0.21338
|
|
8 6PZ 0.00000 0.00000 -0.02696 0.16977 0.00000
|
|
9 7PX 0.00000 -0.18123 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 1.07705
|
|
11 7PZ 0.00000 0.00000 0.26319 -0.78959 0.00000
|
|
12 8PX 0.00000 0.29366 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 -1.39651
|
|
14 8PZ 0.00000 0.00000 -2.27074 -0.85264 0.00000
|
|
15 9PX 0.00000 0.22213 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 -0.39522
|
|
17 9PZ 0.00000 0.00000 -0.12576 -0.10839 0.00000
|
|
18 10D 0 0.00000 0.00000 0.44841 0.37031 0.00000
|
|
19 10D+1 0.00000 0.49911 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 -1.20429
|
|
21 10D+2 0.00000 0.00000 0.34856 -0.47658 0.00000
|
|
22 10D-2 -0.55240 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.12317 0.10993 0.00000
|
|
24 11D+1 0.00000 -0.33175 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.75455
|
|
26 11D+2 0.00000 0.00000 -0.57279 -0.06655 0.00000
|
|
27 11D-2 0.42279 0.00000 0.00000 0.00000 0.00000
|
|
28 2 H 1S 0.00000 0.00000 -0.23963 -0.53706 -0.51686
|
|
29 2S 0.00000 0.00000 -2.60231 -1.00362 1.78835
|
|
30 3S 0.00000 0.00000 -0.24514 0.03514 0.47601
|
|
31 4PX 0.81017 0.82472 0.00000 0.00000 0.00000
|
|
32 4PY 0.00000 0.00000 0.41299 0.91823 0.72690
|
|
33 4PZ 0.00000 0.00000 0.70963 -0.52037 -0.83855
|
|
34 5PX -0.59350 -0.53698 0.00000 0.00000 0.00000
|
|
35 5PY 0.00000 0.00000 0.53727 0.02276 -0.62548
|
|
36 5PZ 0.00000 0.00000 -0.95889 -0.07056 0.66464
|
|
37 3 H 1S 0.00000 0.00000 -0.23963 -0.53706 0.51686
|
|
38 2S 0.00000 0.00000 -2.60231 -1.00362 -1.78835
|
|
39 3S 0.00000 0.00000 -0.24514 0.03514 -0.47601
|
|
40 4PX -0.81017 0.82472 0.00000 0.00000 0.00000
|
|
41 4PY 0.00000 0.00000 -0.41299 -0.91823 0.72690
|
|
42 4PZ 0.00000 0.00000 0.70963 -0.52037 0.83855
|
|
43 5PX 0.59350 -0.53698 0.00000 0.00000 0.00000
|
|
44 5PY 0.00000 0.00000 -0.53727 -0.02276 -0.62548
|
|
45 5PZ 0.00000 0.00000 -0.95889 -0.07056 -0.66464
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 S 1S 1.08388
|
|
2 2S -0.31119 1.15785
|
|
3 3S 0.02704 -0.09530 0.24261
|
|
4 4S 0.05023 -0.19704 0.25168 0.28910
|
|
5 5S 0.00421 -0.01778 0.01555 0.02384 0.00342
|
|
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 -0.00351 0.01300 -0.02514 -0.04912 -0.01000
|
|
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 0.00916 -0.03562 0.05980 0.12691 0.02597
|
|
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 0.00458 -0.01447 0.05675 0.10144 0.01848
|
|
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 -0.00012 0.00083 0.00199 0.00338 0.00061
|
|
18 10D 0 -0.00023 0.00096 -0.00128 -0.00466 -0.00122
|
|
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 0.00005 -0.00042 -0.00063 0.00347 0.00137
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 -0.00033 0.00097 -0.00455 -0.00611 -0.00079
|
|
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 -0.00018 0.00136 0.00409 0.00514 0.00063
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 H 1S 0.00666 -0.02387 0.04055 0.00542 -0.01020
|
|
29 2S -0.00637 0.02843 -0.01185 -0.02768 -0.00560
|
|
30 3S -0.00034 0.00153 -0.00087 -0.00215 -0.00046
|
|
31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 4PY -0.00099 0.00373 -0.00544 -0.00254 0.00075
|
|
33 4PZ 0.00123 -0.00469 0.00691 0.00584 -0.00005
|
|
34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 5PY 0.00144 -0.00665 0.00099 0.00217 0.00033
|
|
36 5PZ -0.00154 0.00702 -0.00174 -0.00220 -0.00012
|
|
37 3 H 1S 0.00666 -0.02387 0.04055 0.00542 -0.01020
|
|
38 2S -0.00637 0.02843 -0.01185 -0.02768 -0.00560
|
|
39 3S -0.00034 0.00153 -0.00087 -0.00215 -0.00046
|
|
40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 4PY 0.00099 -0.00373 0.00544 0.00254 -0.00075
|
|
42 4PZ 0.00123 -0.00469 0.00691 0.00584 -0.00005
|
|
43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 5PY -0.00144 0.00665 -0.00099 -0.00217 -0.00033
|
|
45 5PZ -0.00154 0.00702 -0.00174 -0.00220 -0.00012
|
|
6 7 8 9 10
|
|
6 6PX 1.05461
|
|
7 6PY 0.00000 1.02898
|
|
8 6PZ 0.00000 0.00000 1.03826
|
|
9 7PX -0.13269 0.00000 0.00000 0.33135
|
|
10 7PY 0.00000 -0.06807 0.00000 0.00000 0.17475
|
|
11 7PZ 0.00000 0.00000 -0.09012 0.00000 0.00000
|
|
12 8PX -0.12461 0.00000 0.00000 0.29067 0.00000
|
|
13 8PY 0.00000 -0.05186 0.00000 0.00000 0.10070
|
|
14 8PZ 0.00000 0.00000 -0.07289 0.00000 0.00000
|
|
15 9PX -0.01327 0.00000 0.00000 0.03092 0.00000
|
|
16 9PY 0.00000 0.00459 0.00000 0.00000 -0.01010
|
|
17 9PZ 0.00000 0.00000 -0.00260 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00448 0.00000 0.00000
|
|
19 10D+1 0.00351 0.00000 0.00000 -0.00909 0.00000
|
|
20 10D-1 0.00000 0.01529 0.00000 0.00000 -0.03505
|
|
21 10D+2 0.00000 0.00000 -0.00599 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00345 0.00000 0.00000
|
|
24 11D+1 0.00169 0.00000 0.00000 -0.00334 0.00000
|
|
25 11D-1 0.00000 0.00399 0.00000 0.00000 -0.00444
|
|
26 11D+2 0.00000 0.00000 -0.00237 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 H 1S 0.00000 -0.05909 0.05148 0.00000 0.12955
|
|
29 2S 0.00000 -0.01856 0.01892 0.00000 0.05196
|
|
30 3S 0.00000 -0.00710 0.00160 0.00000 0.01492
|
|
31 4PX -0.00455 0.00000 0.00000 0.01071 0.00000
|
|
32 4PY 0.00000 0.00212 -0.00418 0.00000 -0.00458
|
|
33 4PZ 0.00000 -0.00386 0.00140 0.00000 0.00852
|
|
34 5PX -0.00465 0.00000 0.00000 0.01091 0.00000
|
|
35 5PY 0.00000 -0.00100 -0.00037 0.00000 -0.00046
|
|
36 5PZ 0.00000 0.00029 -0.00023 0.00000 0.00222
|
|
37 3 H 1S 0.00000 0.05909 0.05148 0.00000 -0.12955
|
|
38 2S 0.00000 0.01856 0.01892 0.00000 -0.05196
|
|
39 3S 0.00000 0.00710 0.00160 0.00000 -0.01492
|
|
40 4PX -0.00455 0.00000 0.00000 0.01071 0.00000
|
|
41 4PY 0.00000 0.00212 0.00418 0.00000 -0.00458
|
|
42 4PZ 0.00000 0.00386 0.00140 0.00000 -0.00852
|
|
43 5PX -0.00465 0.00000 0.00000 0.01091 0.00000
|
|
44 5PY 0.00000 -0.00100 0.00037 0.00000 -0.00046
|
|
45 5PZ 0.00000 -0.00029 -0.00023 0.00000 -0.00222
|
|
11 12 13 14 15
|
|
11 7PZ 0.22504
|
|
12 8PX 0.00000 0.25505
|
|
13 8PY 0.00000 0.00000 0.05819
|
|
14 8PZ 0.15646 0.00000 0.00000 0.11013
|
|
15 9PX 0.00000 0.02713 0.00000 0.00000 0.00289
|
|
16 9PY 0.00000 0.00000 -0.00583 0.00000 0.00000
|
|
17 9PZ 0.00528 0.00000 0.00000 0.00374 0.00000
|
|
18 10D 0 -0.01117 0.00000 0.00000 -0.00766 0.00000
|
|
19 10D+1 0.00000 -0.00798 0.00000 0.00000 -0.00085
|
|
20 10D-1 0.00000 0.00000 -0.02022 0.00000 0.00000
|
|
21 10D+2 0.01324 0.00000 0.00000 0.00894 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 -0.00594 0.00000 0.00000 -0.00436 0.00000
|
|
24 11D+1 0.00000 -0.00293 0.00000 0.00000 -0.00031
|
|
25 11D-1 0.00000 0.00000 -0.00259 0.00000 0.00000
|
|
26 11D+2 0.00480 0.00000 0.00000 0.00357 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 H 1S -0.11298 0.00000 0.07476 -0.07411 0.00000
|
|
29 2S -0.04701 0.00000 0.02992 -0.03233 0.00000
|
|
30 3S -0.00397 0.00000 0.00862 -0.00274 0.00000
|
|
31 4PX 0.00000 0.00940 0.00000 0.00000 0.00100
|
|
32 4PY 0.00932 0.00000 -0.00264 0.00599 0.00000
|
|
33 4PZ -0.00321 0.00000 0.00492 -0.00175 0.00000
|
|
34 5PX 0.00000 0.00957 0.00000 0.00000 0.00102
|
|
35 5PY 0.00227 0.00000 -0.00025 0.00151 0.00000
|
|
36 5PZ 0.00002 0.00000 0.00126 -0.00001 0.00000
|
|
37 3 H 1S -0.11298 0.00000 -0.07476 -0.07411 0.00000
|
|
38 2S -0.04701 0.00000 -0.02992 -0.03233 0.00000
|
|
39 3S -0.00397 0.00000 -0.00862 -0.00274 0.00000
|
|
40 4PX 0.00000 0.00940 0.00000 0.00000 0.00100
|
|
41 4PY -0.00932 0.00000 -0.00264 -0.00599 0.00000
|
|
42 4PZ -0.00321 0.00000 -0.00492 -0.00175 0.00000
|
|
43 5PX 0.00000 0.00957 0.00000 0.00000 0.00102
|
|
44 5PY -0.00227 0.00000 -0.00025 -0.00151 0.00000
|
|
45 5PZ 0.00002 0.00000 -0.00126 -0.00001 0.00000
|
|
16 17 18 19 20
|
|
16 9PY 0.00058
|
|
17 9PZ 0.00000 0.00013
|
|
18 10D 0 0.00000 -0.00026 0.00057
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00025
|
|
20 10D-1 0.00203 0.00000 0.00000 0.00000 0.00703
|
|
21 10D+2 0.00000 0.00030 -0.00069 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 -0.00015 0.00027 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00009 0.00000
|
|
25 11D-1 0.00026 0.00000 0.00000 0.00000 0.00089
|
|
26 11D+2 0.00000 0.00013 -0.00022 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 H 1S -0.00749 -0.00250 0.00614 0.00000 -0.02600
|
|
29 2S -0.00300 -0.00107 0.00233 0.00000 -0.01042
|
|
30 3S -0.00086 -0.00009 0.00020 0.00000 -0.00300
|
|
31 4PX 0.00000 0.00000 0.00000 -0.00029 0.00000
|
|
32 4PY 0.00026 0.00020 -0.00052 0.00000 0.00092
|
|
33 4PZ -0.00049 -0.00006 0.00022 0.00000 -0.00171
|
|
34 5PX 0.00000 0.00000 0.00000 -0.00030 0.00000
|
|
35 5PY 0.00003 0.00004 -0.00011 0.00000 0.00009
|
|
36 5PZ -0.00013 0.00001 -0.00001 0.00000 -0.00044
|
|
37 3 H 1S 0.00749 -0.00250 0.00614 0.00000 0.02600
|
|
38 2S 0.00300 -0.00107 0.00233 0.00000 0.01042
|
|
39 3S 0.00086 -0.00009 0.00020 0.00000 0.00300
|
|
40 4PX 0.00000 0.00000 0.00000 -0.00029 0.00000
|
|
41 4PY 0.00026 -0.00020 0.00052 0.00000 0.00092
|
|
42 4PZ 0.00049 -0.00006 0.00022 0.00000 0.00171
|
|
43 5PX 0.00000 0.00000 0.00000 -0.00030 0.00000
|
|
44 5PY 0.00003 -0.00004 0.00011 0.00000 0.00009
|
|
45 5PZ 0.00013 0.00001 -0.00001 0.00000 0.00044
|
|
21 22 23 24 25
|
|
21 10D+2 0.00086
|
|
22 10D-2 0.00000 0.00000
|
|
23 11D 0 -0.00030 0.00000 0.00020
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00003
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00012
|
|
26 11D+2 0.00023 0.00000 -0.00017 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 H 1S -0.00794 0.00000 0.00208 0.00000 -0.00331
|
|
29 2S -0.00278 0.00000 0.00121 0.00000 -0.00132
|
|
30 3S -0.00024 0.00000 0.00010 0.00000 -0.00038
|
|
31 4PX 0.00000 0.00000 0.00000 -0.00011 0.00000
|
|
32 4PY 0.00069 0.00000 -0.00015 0.00000 0.00012
|
|
33 4PZ -0.00033 0.00000 -0.00001 0.00000 -0.00022
|
|
34 5PX 0.00000 0.00000 0.00000 -0.00011 0.00000
|
|
35 5PY 0.00013 0.00000 -0.00006 0.00000 0.00001
|
|
36 5PZ 0.00003 0.00000 0.00002 0.00000 -0.00005
|
|
37 3 H 1S -0.00794 0.00000 0.00208 0.00000 0.00331
|
|
38 2S -0.00278 0.00000 0.00121 0.00000 0.00132
|
|
39 3S -0.00024 0.00000 0.00010 0.00000 0.00038
|
|
40 4PX 0.00000 0.00000 0.00000 -0.00011 0.00000
|
|
41 4PY -0.00069 0.00000 0.00015 0.00000 0.00012
|
|
42 4PZ -0.00033 0.00000 -0.00001 0.00000 0.00022
|
|
43 5PX 0.00000 0.00000 0.00000 -0.00011 0.00000
|
|
44 5PY -0.00013 0.00000 0.00006 0.00000 0.00001
|
|
45 5PZ 0.00003 0.00000 0.00002 0.00000 0.00005
|
|
26 27 28 29 30
|
|
26 11D+2 0.00015
|
|
27 11D-2 0.00000 0.00000
|
|
28 2 H 1S -0.00158 0.00000 0.17505
|
|
29 2S -0.00093 0.00000 0.06202 0.02568
|
|
30 3S -0.00008 0.00000 0.01311 0.00528 0.00135
|
|
31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 4PY 0.00011 0.00000 -0.01057 -0.00329 -0.00056
|
|
33 4PZ 0.00002 0.00000 0.01038 0.00318 0.00079
|
|
34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 5PY 0.00004 0.00000 -0.00126 -0.00073 -0.00008
|
|
36 5PZ 0.00000 0.00000 0.00099 0.00077 0.00019
|
|
37 3 H 1S -0.00158 0.00000 -0.01718 -0.01499 -0.00904
|
|
38 2S -0.00093 0.00000 -0.01499 -0.00523 -0.00359
|
|
39 3S -0.00008 0.00000 -0.00904 -0.00359 -0.00120
|
|
40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 4PY -0.00011 0.00000 0.00378 0.00057 -0.00022
|
|
42 4PZ 0.00002 0.00000 -0.00226 -0.00188 -0.00067
|
|
43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 5PY -0.00004 0.00000 0.00060 0.00045 0.00001
|
|
45 5PZ 0.00000 0.00000 -0.00227 -0.00055 -0.00018
|
|
31 32 33 34 35
|
|
31 4PX 0.00035
|
|
32 4PY 0.00000 0.00079
|
|
33 4PZ 0.00000 -0.00063 0.00073
|
|
34 5PX 0.00035 0.00000 0.00000 0.00036
|
|
35 5PY 0.00000 0.00008 -0.00003 0.00000 0.00006
|
|
36 5PZ 0.00000 0.00002 0.00003 0.00000 -0.00005
|
|
37 3 H 1S 0.00000 -0.00378 -0.00226 0.00000 -0.00060
|
|
38 2S 0.00000 -0.00057 -0.00188 0.00000 -0.00045
|
|
39 3S 0.00000 0.00022 -0.00067 0.00000 -0.00001
|
|
40 4PX 0.00035 0.00000 0.00000 0.00035 0.00000
|
|
41 4PY 0.00000 -0.00055 0.00019 0.00000 -0.00006
|
|
42 4PZ 0.00000 -0.00019 -0.00010 0.00000 0.00001
|
|
43 5PX 0.00035 0.00000 0.00000 0.00036 0.00000
|
|
44 5PY 0.00000 -0.00006 -0.00001 0.00000 -0.00006
|
|
45 5PZ 0.00000 0.00013 -0.00018 0.00000 -0.00003
|
|
36 37 38 39 40
|
|
36 5PZ 0.00008
|
|
37 3 H 1S -0.00227 0.17505
|
|
38 2S -0.00055 0.06202 0.02568
|
|
39 3S -0.00018 0.01311 0.00528 0.00135
|
|
40 4PX 0.00000 0.00000 0.00000 0.00000 0.00035
|
|
41 4PY -0.00013 0.01057 0.00329 0.00056 0.00000
|
|
42 4PZ -0.00018 0.01038 0.00318 0.00079 0.00000
|
|
43 5PX 0.00000 0.00000 0.00000 0.00000 0.00035
|
|
44 5PY 0.00003 0.00126 0.00073 0.00008 0.00000
|
|
45 5PZ 0.00002 0.00099 0.00077 0.00019 0.00000
|
|
41 42 43 44 45
|
|
41 4PY 0.00079
|
|
42 4PZ 0.00063 0.00073
|
|
43 5PX 0.00000 0.00000 0.00036
|
|
44 5PY 0.00008 0.00003 0.00000 0.00006
|
|
45 5PZ -0.00002 0.00003 0.00000 0.00005 0.00008
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 S 1S 1.08388
|
|
2 2S -0.31119 1.15785
|
|
3 3S 0.02704 -0.09530 0.24261
|
|
4 4S 0.05023 -0.19704 0.25168 0.28910
|
|
5 5S 0.00421 -0.01778 0.01555 0.02384 0.00342
|
|
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 -0.00351 0.01300 -0.02514 -0.04912 -0.01000
|
|
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 0.00916 -0.03562 0.05980 0.12691 0.02597
|
|
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 0.00458 -0.01447 0.05675 0.10144 0.01848
|
|
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 -0.00012 0.00083 0.00199 0.00338 0.00061
|
|
18 10D 0 -0.00023 0.00096 -0.00128 -0.00466 -0.00122
|
|
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 0.00005 -0.00042 -0.00063 0.00347 0.00137
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 -0.00033 0.00097 -0.00455 -0.00611 -0.00079
|
|
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 -0.00018 0.00136 0.00409 0.00514 0.00063
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 H 1S 0.00666 -0.02387 0.04055 0.00542 -0.01020
|
|
29 2S -0.00637 0.02843 -0.01185 -0.02768 -0.00560
|
|
30 3S -0.00034 0.00153 -0.00087 -0.00215 -0.00046
|
|
31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 4PY -0.00099 0.00373 -0.00544 -0.00254 0.00075
|
|
33 4PZ 0.00123 -0.00469 0.00691 0.00584 -0.00005
|
|
34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 5PY 0.00144 -0.00665 0.00099 0.00217 0.00033
|
|
36 5PZ -0.00154 0.00702 -0.00174 -0.00220 -0.00012
|
|
37 3 H 1S 0.00666 -0.02387 0.04055 0.00542 -0.01020
|
|
38 2S -0.00637 0.02843 -0.01185 -0.02768 -0.00560
|
|
39 3S -0.00034 0.00153 -0.00087 -0.00215 -0.00046
|
|
40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 4PY 0.00099 -0.00373 0.00544 0.00254 -0.00075
|
|
42 4PZ 0.00123 -0.00469 0.00691 0.00584 -0.00005
|
|
43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 5PY -0.00144 0.00665 -0.00099 -0.00217 -0.00033
|
|
45 5PZ -0.00154 0.00702 -0.00174 -0.00220 -0.00012
|
|
6 7 8 9 10
|
|
6 6PX 1.05461
|
|
7 6PY 0.00000 1.02898
|
|
8 6PZ 0.00000 0.00000 1.03826
|
|
9 7PX -0.13269 0.00000 0.00000 0.33135
|
|
10 7PY 0.00000 -0.06807 0.00000 0.00000 0.17475
|
|
11 7PZ 0.00000 0.00000 -0.09012 0.00000 0.00000
|
|
12 8PX -0.12461 0.00000 0.00000 0.29067 0.00000
|
|
13 8PY 0.00000 -0.05186 0.00000 0.00000 0.10070
|
|
14 8PZ 0.00000 0.00000 -0.07289 0.00000 0.00000
|
|
15 9PX -0.01327 0.00000 0.00000 0.03092 0.00000
|
|
16 9PY 0.00000 0.00459 0.00000 0.00000 -0.01010
|
|
17 9PZ 0.00000 0.00000 -0.00260 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00448 0.00000 0.00000
|
|
19 10D+1 0.00351 0.00000 0.00000 -0.00909 0.00000
|
|
20 10D-1 0.00000 0.01529 0.00000 0.00000 -0.03505
|
|
21 10D+2 0.00000 0.00000 -0.00599 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00345 0.00000 0.00000
|
|
24 11D+1 0.00169 0.00000 0.00000 -0.00334 0.00000
|
|
25 11D-1 0.00000 0.00399 0.00000 0.00000 -0.00444
|
|
26 11D+2 0.00000 0.00000 -0.00237 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 H 1S 0.00000 -0.05909 0.05148 0.00000 0.12955
|
|
29 2S 0.00000 -0.01856 0.01892 0.00000 0.05196
|
|
30 3S 0.00000 -0.00710 0.00160 0.00000 0.01492
|
|
31 4PX -0.00455 0.00000 0.00000 0.01071 0.00000
|
|
32 4PY 0.00000 0.00212 -0.00418 0.00000 -0.00458
|
|
33 4PZ 0.00000 -0.00386 0.00140 0.00000 0.00852
|
|
34 5PX -0.00465 0.00000 0.00000 0.01091 0.00000
|
|
35 5PY 0.00000 -0.00100 -0.00037 0.00000 -0.00046
|
|
36 5PZ 0.00000 0.00029 -0.00023 0.00000 0.00222
|
|
37 3 H 1S 0.00000 0.05909 0.05148 0.00000 -0.12955
|
|
38 2S 0.00000 0.01856 0.01892 0.00000 -0.05196
|
|
39 3S 0.00000 0.00710 0.00160 0.00000 -0.01492
|
|
40 4PX -0.00455 0.00000 0.00000 0.01071 0.00000
|
|
41 4PY 0.00000 0.00212 0.00418 0.00000 -0.00458
|
|
42 4PZ 0.00000 0.00386 0.00140 0.00000 -0.00852
|
|
43 5PX -0.00465 0.00000 0.00000 0.01091 0.00000
|
|
44 5PY 0.00000 -0.00100 0.00037 0.00000 -0.00046
|
|
45 5PZ 0.00000 -0.00029 -0.00023 0.00000 -0.00222
|
|
11 12 13 14 15
|
|
11 7PZ 0.22504
|
|
12 8PX 0.00000 0.25505
|
|
13 8PY 0.00000 0.00000 0.05819
|
|
14 8PZ 0.15646 0.00000 0.00000 0.11013
|
|
15 9PX 0.00000 0.02713 0.00000 0.00000 0.00289
|
|
16 9PY 0.00000 0.00000 -0.00583 0.00000 0.00000
|
|
17 9PZ 0.00528 0.00000 0.00000 0.00374 0.00000
|
|
18 10D 0 -0.01117 0.00000 0.00000 -0.00766 0.00000
|
|
19 10D+1 0.00000 -0.00798 0.00000 0.00000 -0.00085
|
|
20 10D-1 0.00000 0.00000 -0.02022 0.00000 0.00000
|
|
21 10D+2 0.01324 0.00000 0.00000 0.00894 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 -0.00594 0.00000 0.00000 -0.00436 0.00000
|
|
24 11D+1 0.00000 -0.00293 0.00000 0.00000 -0.00031
|
|
25 11D-1 0.00000 0.00000 -0.00259 0.00000 0.00000
|
|
26 11D+2 0.00480 0.00000 0.00000 0.00357 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 H 1S -0.11298 0.00000 0.07476 -0.07411 0.00000
|
|
29 2S -0.04701 0.00000 0.02992 -0.03233 0.00000
|
|
30 3S -0.00397 0.00000 0.00862 -0.00274 0.00000
|
|
31 4PX 0.00000 0.00940 0.00000 0.00000 0.00100
|
|
32 4PY 0.00932 0.00000 -0.00264 0.00599 0.00000
|
|
33 4PZ -0.00321 0.00000 0.00492 -0.00175 0.00000
|
|
34 5PX 0.00000 0.00957 0.00000 0.00000 0.00102
|
|
35 5PY 0.00227 0.00000 -0.00025 0.00151 0.00000
|
|
36 5PZ 0.00002 0.00000 0.00126 -0.00001 0.00000
|
|
37 3 H 1S -0.11298 0.00000 -0.07476 -0.07411 0.00000
|
|
38 2S -0.04701 0.00000 -0.02992 -0.03233 0.00000
|
|
39 3S -0.00397 0.00000 -0.00862 -0.00274 0.00000
|
|
40 4PX 0.00000 0.00940 0.00000 0.00000 0.00100
|
|
41 4PY -0.00932 0.00000 -0.00264 -0.00599 0.00000
|
|
42 4PZ -0.00321 0.00000 -0.00492 -0.00175 0.00000
|
|
43 5PX 0.00000 0.00957 0.00000 0.00000 0.00102
|
|
44 5PY -0.00227 0.00000 -0.00025 -0.00151 0.00000
|
|
45 5PZ 0.00002 0.00000 -0.00126 -0.00001 0.00000
|
|
16 17 18 19 20
|
|
16 9PY 0.00058
|
|
17 9PZ 0.00000 0.00013
|
|
18 10D 0 0.00000 -0.00026 0.00057
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00025
|
|
20 10D-1 0.00203 0.00000 0.00000 0.00000 0.00703
|
|
21 10D+2 0.00000 0.00030 -0.00069 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 -0.00015 0.00027 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00009 0.00000
|
|
25 11D-1 0.00026 0.00000 0.00000 0.00000 0.00089
|
|
26 11D+2 0.00000 0.00013 -0.00022 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 H 1S -0.00749 -0.00250 0.00614 0.00000 -0.02600
|
|
29 2S -0.00300 -0.00107 0.00233 0.00000 -0.01042
|
|
30 3S -0.00086 -0.00009 0.00020 0.00000 -0.00300
|
|
31 4PX 0.00000 0.00000 0.00000 -0.00029 0.00000
|
|
32 4PY 0.00026 0.00020 -0.00052 0.00000 0.00092
|
|
33 4PZ -0.00049 -0.00006 0.00022 0.00000 -0.00171
|
|
34 5PX 0.00000 0.00000 0.00000 -0.00030 0.00000
|
|
35 5PY 0.00003 0.00004 -0.00011 0.00000 0.00009
|
|
36 5PZ -0.00013 0.00001 -0.00001 0.00000 -0.00044
|
|
37 3 H 1S 0.00749 -0.00250 0.00614 0.00000 0.02600
|
|
38 2S 0.00300 -0.00107 0.00233 0.00000 0.01042
|
|
39 3S 0.00086 -0.00009 0.00020 0.00000 0.00300
|
|
40 4PX 0.00000 0.00000 0.00000 -0.00029 0.00000
|
|
41 4PY 0.00026 -0.00020 0.00052 0.00000 0.00092
|
|
42 4PZ 0.00049 -0.00006 0.00022 0.00000 0.00171
|
|
43 5PX 0.00000 0.00000 0.00000 -0.00030 0.00000
|
|
44 5PY 0.00003 -0.00004 0.00011 0.00000 0.00009
|
|
45 5PZ 0.00013 0.00001 -0.00001 0.00000 0.00044
|
|
21 22 23 24 25
|
|
21 10D+2 0.00086
|
|
22 10D-2 0.00000 0.00000
|
|
23 11D 0 -0.00030 0.00000 0.00020
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00003
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00012
|
|
26 11D+2 0.00023 0.00000 -0.00017 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 H 1S -0.00794 0.00000 0.00208 0.00000 -0.00331
|
|
29 2S -0.00278 0.00000 0.00121 0.00000 -0.00132
|
|
30 3S -0.00024 0.00000 0.00010 0.00000 -0.00038
|
|
31 4PX 0.00000 0.00000 0.00000 -0.00011 0.00000
|
|
32 4PY 0.00069 0.00000 -0.00015 0.00000 0.00012
|
|
33 4PZ -0.00033 0.00000 -0.00001 0.00000 -0.00022
|
|
34 5PX 0.00000 0.00000 0.00000 -0.00011 0.00000
|
|
35 5PY 0.00013 0.00000 -0.00006 0.00000 0.00001
|
|
36 5PZ 0.00003 0.00000 0.00002 0.00000 -0.00005
|
|
37 3 H 1S -0.00794 0.00000 0.00208 0.00000 0.00331
|
|
38 2S -0.00278 0.00000 0.00121 0.00000 0.00132
|
|
39 3S -0.00024 0.00000 0.00010 0.00000 0.00038
|
|
40 4PX 0.00000 0.00000 0.00000 -0.00011 0.00000
|
|
41 4PY -0.00069 0.00000 0.00015 0.00000 0.00012
|
|
42 4PZ -0.00033 0.00000 -0.00001 0.00000 0.00022
|
|
43 5PX 0.00000 0.00000 0.00000 -0.00011 0.00000
|
|
44 5PY -0.00013 0.00000 0.00006 0.00000 0.00001
|
|
45 5PZ 0.00003 0.00000 0.00002 0.00000 0.00005
|
|
26 27 28 29 30
|
|
26 11D+2 0.00015
|
|
27 11D-2 0.00000 0.00000
|
|
28 2 H 1S -0.00158 0.00000 0.17505
|
|
29 2S -0.00093 0.00000 0.06202 0.02568
|
|
30 3S -0.00008 0.00000 0.01311 0.00528 0.00135
|
|
31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 4PY 0.00011 0.00000 -0.01057 -0.00329 -0.00056
|
|
33 4PZ 0.00002 0.00000 0.01038 0.00318 0.00079
|
|
34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 5PY 0.00004 0.00000 -0.00126 -0.00073 -0.00008
|
|
36 5PZ 0.00000 0.00000 0.00099 0.00077 0.00019
|
|
37 3 H 1S -0.00158 0.00000 -0.01718 -0.01499 -0.00904
|
|
38 2S -0.00093 0.00000 -0.01499 -0.00523 -0.00359
|
|
39 3S -0.00008 0.00000 -0.00904 -0.00359 -0.00120
|
|
40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 4PY -0.00011 0.00000 0.00378 0.00057 -0.00022
|
|
42 4PZ 0.00002 0.00000 -0.00226 -0.00188 -0.00067
|
|
43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 5PY -0.00004 0.00000 0.00060 0.00045 0.00001
|
|
45 5PZ 0.00000 0.00000 -0.00227 -0.00055 -0.00018
|
|
31 32 33 34 35
|
|
31 4PX 0.00035
|
|
32 4PY 0.00000 0.00079
|
|
33 4PZ 0.00000 -0.00063 0.00073
|
|
34 5PX 0.00035 0.00000 0.00000 0.00036
|
|
35 5PY 0.00000 0.00008 -0.00003 0.00000 0.00006
|
|
36 5PZ 0.00000 0.00002 0.00003 0.00000 -0.00005
|
|
37 3 H 1S 0.00000 -0.00378 -0.00226 0.00000 -0.00060
|
|
38 2S 0.00000 -0.00057 -0.00188 0.00000 -0.00045
|
|
39 3S 0.00000 0.00022 -0.00067 0.00000 -0.00001
|
|
40 4PX 0.00035 0.00000 0.00000 0.00035 0.00000
|
|
41 4PY 0.00000 -0.00055 0.00019 0.00000 -0.00006
|
|
42 4PZ 0.00000 -0.00019 -0.00010 0.00000 0.00001
|
|
43 5PX 0.00035 0.00000 0.00000 0.00036 0.00000
|
|
44 5PY 0.00000 -0.00006 -0.00001 0.00000 -0.00006
|
|
45 5PZ 0.00000 0.00013 -0.00018 0.00000 -0.00003
|
|
36 37 38 39 40
|
|
36 5PZ 0.00008
|
|
37 3 H 1S -0.00227 0.17505
|
|
38 2S -0.00055 0.06202 0.02568
|
|
39 3S -0.00018 0.01311 0.00528 0.00135
|
|
40 4PX 0.00000 0.00000 0.00000 0.00000 0.00035
|
|
41 4PY -0.00013 0.01057 0.00329 0.00056 0.00000
|
|
42 4PZ -0.00018 0.01038 0.00318 0.00079 0.00000
|
|
43 5PX 0.00000 0.00000 0.00000 0.00000 0.00035
|
|
44 5PY 0.00003 0.00126 0.00073 0.00008 0.00000
|
|
45 5PZ 0.00002 0.00099 0.00077 0.00019 0.00000
|
|
41 42 43 44 45
|
|
41 4PY 0.00079
|
|
42 4PZ 0.00063 0.00073
|
|
43 5PX 0.00000 0.00000 0.00036
|
|
44 5PY 0.00008 0.00003 0.00000 0.00006
|
|
45 5PZ -0.00002 0.00003 0.00000 0.00005 0.00008
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 S 1S 2.16775
|
|
2 2S -0.16913 2.31571
|
|
3 3S -0.00248 -0.03268 0.48521
|
|
4 4S 0.00436 -0.11704 0.42634 0.57819
|
|
5 5S 0.00016 -0.00480 0.01582 0.03797 0.00685
|
|
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 2 H 1S 0.00006 -0.00187 0.01930 0.00382 -0.00647
|
|
29 2S -0.00021 0.00671 -0.01020 -0.03511 -0.00772
|
|
30 3S -0.00001 0.00023 -0.00054 -0.00229 -0.00077
|
|
31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 4PY 0.00001 -0.00033 0.00227 0.00082 -0.00008
|
|
33 4PZ 0.00001 -0.00039 0.00277 0.00181 -0.00001
|
|
34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 5PY -0.00006 0.00202 -0.00084 -0.00195 -0.00016
|
|
36 5PZ -0.00007 0.00205 -0.00141 -0.00189 -0.00006
|
|
37 3 H 1S 0.00006 -0.00187 0.01930 0.00382 -0.00647
|
|
38 2S -0.00021 0.00671 -0.01020 -0.03511 -0.00772
|
|
39 3S -0.00001 0.00023 -0.00054 -0.00229 -0.00077
|
|
40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 4PY 0.00001 -0.00033 0.00227 0.00082 -0.00008
|
|
42 4PZ 0.00001 -0.00039 0.00277 0.00181 -0.00001
|
|
43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 5PY -0.00006 0.00202 -0.00084 -0.00195 -0.00016
|
|
45 5PZ -0.00007 0.00205 -0.00141 -0.00189 -0.00006
|
|
6 7 8 9 10
|
|
6 6PX 2.10922
|
|
7 6PY 0.00000 2.05797
|
|
8 6PZ 0.00000 0.00000 2.07652
|
|
9 7PX -0.08798 0.00000 0.00000 0.66271
|
|
10 7PY 0.00000 -0.04513 0.00000 0.00000 0.34949
|
|
11 7PZ 0.00000 0.00000 -0.05976 0.00000 0.00000
|
|
12 8PX -0.02225 0.00000 0.00000 0.36323 0.00000
|
|
13 8PY 0.00000 -0.00926 0.00000 0.00000 0.12583
|
|
14 8PZ 0.00000 0.00000 -0.01302 0.00000 0.00000
|
|
15 9PX -0.00054 0.00000 0.00000 0.01240 0.00000
|
|
16 9PY 0.00000 0.00019 0.00000 0.00000 -0.00405
|
|
17 9PZ 0.00000 0.00000 -0.00011 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 2 H 1S 0.00000 -0.00298 -0.00249 0.00000 0.06331
|
|
29 2S 0.00000 -0.00085 -0.00083 0.00000 0.01999
|
|
30 3S 0.00000 -0.00005 -0.00001 0.00000 0.00115
|
|
31 4PX -0.00010 0.00000 0.00000 0.00302 0.00000
|
|
32 4PY 0.00000 -0.00013 -0.00033 0.00000 0.00125
|
|
33 4PZ 0.00000 -0.00030 -0.00008 0.00000 0.00453
|
|
34 5PX -0.00035 0.00000 0.00000 0.00673 0.00000
|
|
35 5PY 0.00000 -0.00001 -0.00002 0.00000 -0.00007
|
|
36 5PZ 0.00000 0.00002 0.00000 0.00000 0.00097
|
|
37 3 H 1S 0.00000 -0.00298 -0.00249 0.00000 0.06331
|
|
38 2S 0.00000 -0.00085 -0.00083 0.00000 0.01999
|
|
39 3S 0.00000 -0.00005 -0.00001 0.00000 0.00115
|
|
40 4PX -0.00010 0.00000 0.00000 0.00302 0.00000
|
|
41 4PY 0.00000 -0.00013 -0.00033 0.00000 0.00125
|
|
42 4PZ 0.00000 -0.00030 -0.00008 0.00000 0.00453
|
|
43 5PX -0.00035 0.00000 0.00000 0.00673 0.00000
|
|
44 5PY 0.00000 -0.00001 -0.00002 0.00000 -0.00007
|
|
45 5PZ 0.00000 0.00002 0.00000 0.00000 0.00097
|
|
11 12 13 14 15
|
|
11 7PZ 0.45009
|
|
12 8PX 0.00000 0.51011
|
|
13 8PY 0.00000 0.00000 0.11637
|
|
14 8PZ 0.19552 0.00000 0.00000 0.22026
|
|
15 9PX 0.00000 0.03403 0.00000 0.00000 0.00577
|
|
16 9PY 0.00000 0.00000 -0.00731 0.00000 0.00000
|
|
17 9PZ 0.00212 0.00000 0.00000 0.00469 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 2 H 1S 0.05293 0.00000 0.05746 0.05461 0.00000
|
|
29 2S 0.01734 0.00000 0.02499 0.02589 0.00000
|
|
30 3S 0.00029 0.00000 0.00234 0.00071 0.00000
|
|
31 4PX 0.00000 0.00409 0.00000 0.00000 0.00021
|
|
32 4PY 0.00496 0.00000 -0.00024 0.00199 0.00000
|
|
33 4PZ 0.00073 0.00000 0.00163 -0.00021 0.00000
|
|
34 5PX 0.00000 0.01215 0.00000 0.00000 0.00104
|
|
35 5PY 0.00099 0.00000 -0.00017 0.00087 0.00000
|
|
36 5PZ 0.00000 0.00000 0.00073 -0.00001 0.00000
|
|
37 3 H 1S 0.05293 0.00000 0.05746 0.05461 0.00000
|
|
38 2S 0.01734 0.00000 0.02499 0.02589 0.00000
|
|
39 3S 0.00029 0.00000 0.00234 0.00071 0.00000
|
|
40 4PX 0.00000 0.00409 0.00000 0.00000 0.00021
|
|
41 4PY 0.00496 0.00000 -0.00024 0.00199 0.00000
|
|
42 4PZ 0.00073 0.00000 0.00163 -0.00021 0.00000
|
|
43 5PX 0.00000 0.01215 0.00000 0.00000 0.00104
|
|
44 5PY 0.00099 0.00000 -0.00017 0.00087 0.00000
|
|
45 5PZ 0.00000 0.00000 0.00073 -0.00001 0.00000
|
|
16 17 18 19 20
|
|
16 9PY 0.00117
|
|
17 9PZ 0.00000 0.00026
|
|
18 10D 0 0.00000 0.00000 0.00113
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00050
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.01407
|
|
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 0.00032 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00011 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00104
|
|
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 2 H 1S -0.00294 0.00094 0.00099 0.00000 0.01663
|
|
29 2S -0.00219 0.00074 0.00012 0.00000 0.00204
|
|
30 3S -0.00048 0.00005 0.00000 0.00000 0.00003
|
|
31 4PX 0.00000 0.00000 0.00000 0.00013 0.00000
|
|
32 4PY 0.00004 0.00001 0.00025 0.00000 0.00037
|
|
33 4PZ -0.00002 -0.00001 -0.00006 0.00000 0.00060
|
|
34 5PX 0.00000 0.00000 0.00000 0.00011 0.00000
|
|
35 5PY 0.00002 0.00001 0.00003 0.00000 -0.00001
|
|
36 5PZ -0.00003 0.00001 0.00001 0.00000 -0.00005
|
|
37 3 H 1S -0.00294 0.00094 0.00099 0.00000 0.01663
|
|
38 2S -0.00219 0.00074 0.00012 0.00000 0.00204
|
|
39 3S -0.00048 0.00005 0.00000 0.00000 0.00003
|
|
40 4PX 0.00000 0.00000 0.00000 0.00013 0.00000
|
|
41 4PY 0.00004 0.00001 0.00025 0.00000 0.00037
|
|
42 4PZ -0.00002 -0.00001 -0.00006 0.00000 0.00060
|
|
43 5PX 0.00000 0.00000 0.00000 0.00011 0.00000
|
|
44 5PY 0.00002 0.00001 0.00003 0.00000 -0.00001
|
|
45 5PZ -0.00003 0.00001 0.00001 0.00000 -0.00005
|
|
21 22 23 24 25
|
|
21 10D+2 0.00171
|
|
22 10D-2 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00040
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00007
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00024
|
|
26 11D+2 0.00027 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 H 1S 0.00265 0.00000 0.00043 0.00000 0.00271
|
|
29 2S 0.00028 0.00000 0.00015 0.00000 0.00066
|
|
30 3S 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
31 4PX 0.00000 0.00000 0.00000 0.00005 0.00000
|
|
32 4PY -0.00001 0.00000 0.00006 0.00000 -0.00001
|
|
33 4PZ 0.00014 0.00000 0.00001 0.00000 -0.00003
|
|
34 5PX 0.00000 0.00000 0.00000 0.00009 0.00000
|
|
35 5PY -0.00003 0.00000 0.00003 0.00000 0.00000
|
|
36 5PZ 0.00000 0.00000 -0.00001 0.00000 -0.00003
|
|
37 3 H 1S 0.00265 0.00000 0.00043 0.00000 0.00271
|
|
38 2S 0.00028 0.00000 0.00015 0.00000 0.00066
|
|
39 3S 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
40 4PX 0.00000 0.00000 0.00000 0.00005 0.00000
|
|
41 4PY -0.00001 0.00000 0.00006 0.00000 -0.00001
|
|
42 4PZ 0.00014 0.00000 0.00001 0.00000 -0.00003
|
|
43 5PX 0.00000 0.00000 0.00000 0.00009 0.00000
|
|
44 5PY -0.00003 0.00000 0.00003 0.00000 0.00000
|
|
45 5PZ 0.00000 0.00000 -0.00001 0.00000 -0.00003
|
|
26 27 28 29 30
|
|
26 11D+2 0.00029
|
|
27 11D-2 0.00000 0.00000
|
|
28 2 H 1S 0.00067 0.00000 0.35009
|
|
29 2S 0.00024 0.00000 0.08496 0.05136
|
|
30 3S 0.00000 0.00000 0.00797 0.00748 0.00269
|
|
31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 4PY -0.00003 0.00000 0.00000 0.00000 0.00000
|
|
33 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 5PY -0.00002 0.00000 0.00000 0.00000 0.00000
|
|
36 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 3 H 1S 0.00067 0.00000 -0.00121 -0.00551 -0.00376
|
|
38 2S 0.00024 0.00000 -0.00551 -0.00460 -0.00368
|
|
39 3S 0.00000 0.00000 -0.00376 -0.00368 -0.00197
|
|
40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 4PY -0.00003 0.00000 0.00035 0.00015 -0.00002
|
|
42 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 5PY -0.00002 0.00000 0.00043 0.00048 0.00000
|
|
45 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 32 33 34 35
|
|
31 4PX 0.00069
|
|
32 4PY 0.00000 0.00157
|
|
33 4PZ 0.00000 0.00000 0.00146
|
|
34 5PX 0.00033 0.00000 0.00000 0.00072
|
|
35 5PY 0.00000 0.00007 0.00000 0.00000 0.00012
|
|
36 5PZ 0.00000 0.00000 0.00003 0.00000 0.00000
|
|
37 3 H 1S 0.00000 0.00035 0.00000 0.00000 0.00043
|
|
38 2S 0.00000 0.00015 0.00000 0.00000 0.00048
|
|
39 3S 0.00000 -0.00002 0.00000 0.00000 0.00000
|
|
40 4PX 0.00001 0.00000 0.00000 0.00007 0.00000
|
|
41 4PY 0.00000 0.00007 0.00000 0.00000 0.00002
|
|
42 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 5PX 0.00007 0.00000 0.00000 0.00028 0.00000
|
|
44 5PY 0.00000 0.00002 0.00000 0.00000 0.00004
|
|
45 5PZ 0.00000 0.00000 -0.00003 0.00000 0.00000
|
|
36 37 38 39 40
|
|
36 5PZ 0.00016
|
|
37 3 H 1S 0.00000 0.35009
|
|
38 2S 0.00000 0.08496 0.05136
|
|
39 3S 0.00000 0.00797 0.00748 0.00269
|
|
40 4PX 0.00000 0.00000 0.00000 0.00000 0.00069
|
|
41 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 4PZ -0.00003 0.00000 0.00000 0.00000 0.00000
|
|
43 5PX 0.00000 0.00000 0.00000 0.00000 0.00033
|
|
44 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 5PZ 0.00002 0.00000 0.00000 0.00000 0.00000
|
|
41 42 43 44 45
|
|
41 4PY 0.00157
|
|
42 4PZ 0.00000 0.00146
|
|
43 5PX 0.00000 0.00000 0.00072
|
|
44 5PY 0.00007 0.00000 0.00000 0.00012
|
|
45 5PZ 0.00000 0.00003 0.00000 0.00000 0.00016
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 S 1S 2.00012 1.00006 1.00006 0.00000
|
|
2 2S 2.00891 1.00446 1.00446 0.00000
|
|
3 3S 0.91493 0.45747 0.45747 0.00000
|
|
4 4S 0.86024 0.43012 0.43012 0.00000
|
|
5 5S 0.02547 0.01273 0.01273 0.00000
|
|
6 6PX 1.99754 0.99877 0.99877 0.00000
|
|
7 6PY 1.99514 0.99757 0.99757 0.00000
|
|
8 6PZ 1.99610 0.99805 0.99805 0.00000
|
|
9 7PX 0.96986 0.48493 0.48493 0.00000
|
|
10 7PY 0.60838 0.30419 0.30419 0.00000
|
|
11 7PZ 0.74245 0.37122 0.37122 0.00000
|
|
12 8PX 0.91760 0.45880 0.45880 0.00000
|
|
13 8PY 0.39912 0.19956 0.19956 0.00000
|
|
14 8PZ 0.57515 0.28757 0.28757 0.00000
|
|
15 9PX 0.05416 0.02708 0.02708 0.00000
|
|
16 9PY -0.02119 -0.01059 -0.01059 0.00000
|
|
17 9PZ 0.01046 0.00523 0.00523 0.00000
|
|
18 10D 0 0.00410 0.00205 0.00205 0.00000
|
|
19 10D+1 0.00107 0.00053 0.00053 0.00000
|
|
20 10D-1 0.05436 0.02718 0.02718 0.00000
|
|
21 10D+2 0.00804 0.00402 0.00402 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00205 0.00103 0.00103 0.00000
|
|
24 11D+1 0.00046 0.00023 0.00023 0.00000
|
|
25 11D-1 0.00792 0.00396 0.00396 0.00000
|
|
26 11D+2 0.00228 0.00114 0.00114 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000
|
|
28 2 H 1S 0.69306 0.34653 0.34653 0.00000
|
|
29 2S 0.17267 0.08633 0.08633 0.00000
|
|
30 3S 0.00940 0.00470 0.00470 0.00000
|
|
31 4PX 0.00850 0.00425 0.00425 0.00000
|
|
32 4PY 0.01309 0.00655 0.00655 0.00000
|
|
33 4PZ 0.01258 0.00629 0.00629 0.00000
|
|
34 5PX 0.02116 0.01058 0.01058 0.00000
|
|
35 5PY 0.00180 0.00090 0.00090 0.00000
|
|
36 5PZ 0.00039 0.00019 0.00019 0.00000
|
|
37 3 H 1S 0.69306 0.34653 0.34653 0.00000
|
|
38 2S 0.17267 0.08633 0.08633 0.00000
|
|
39 3S 0.00940 0.00470 0.00470 0.00000
|
|
40 4PX 0.00850 0.00425 0.00425 0.00000
|
|
41 4PY 0.01309 0.00655 0.00655 0.00000
|
|
42 4PZ 0.01258 0.00629 0.00629 0.00000
|
|
43 5PX 0.02116 0.01058 0.01058 0.00000
|
|
44 5PY 0.00180 0.00090 0.00090 0.00000
|
|
45 5PZ 0.00039 0.00019 0.00019 0.00000
|
|
Condensed to atoms (all electrons):
|
|
1 2 3
|
|
1 S 15.429748 0.352481 0.352481
|
|
2 H 0.352481 0.610546 -0.030382
|
|
3 H 0.352481 -0.030382 0.610546
|
|
Atomic-Atomic Spin Densities.
|
|
1 2 3
|
|
1 S 0.000000 0.000000 0.000000
|
|
2 H 0.000000 0.000000 0.000000
|
|
3 H 0.000000 0.000000 0.000000
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 S -0.134710 0.000000
|
|
2 H 0.067355 0.000000
|
|
3 H 0.067355 0.000000
|
|
Sum of Mulliken charges = 0.00000 0.00000
|
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
|
1 2
|
|
1 S 0.000000 0.000000
|
|
Electronic spatial extent (au): <R**2>= 44.1756
|
|
Charge= 0.0000 electrons
|
|
Dipole moment (field-independent basis, Debye):
|
|
X= 0.0000 Y= 0.0000 Z= -1.1377 Tot= 1.1377
|
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -16.9895 YY= -12.2974 ZZ= -13.6695
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -2.6707 YY= 2.0214 ZZ= 0.6493
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
|
XXX= 0.0000 YYY= 0.0000 ZZZ= -1.4449 XYY= 0.0000
|
|
XXY= 0.0000 XXZ= -0.3384 XZZ= 0.0000 YZZ= 0.0000
|
|
YYZ= -1.2064 XYZ= 0.0000
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|
XXXX= -25.4449 YYYY= -22.2962 ZZZZ= -24.5771 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -8.4459 XXZZ= -8.6750 YYZZ= -6.5807
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 1.285956109908D+01 E-N=-9.749965739607D+02 KE= 3.986107514172D+02
|
|
Symmetry A1 KE= 3.223171145816D+02
|
|
Symmetry A2 KE= 5.337178806702D-33
|
|
Symmetry B1 KE= 3.853697342662D+01
|
|
Symmetry B2 KE= 3.775666340899D+01
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 (A1)--O -91.971969 121.178981
|
|
2 (A1)--O -8.973706 18.693928
|
|
3 (B2)--O -6.655758 17.576928
|
|
4 (A1)--O -6.654711 17.587085
|
|
5 (B1)--O -6.652279 17.604558
|
|
6 (A1)--O -0.982568 2.036992
|
|
7 (B2)--O -0.587978 1.301403
|
|
8 (A1)--O -0.500947 1.661572
|
|
9 (B1)--O -0.384799 1.663929
|
|
10 (A1)--V 0.034351 0.131227
|
|
11 (B2)--V 0.061770 0.124299
|
|
12 (A1)--V 0.112285 0.203284
|
|
13 (B2)--V 0.119561 0.289510
|
|
14 (B1)--V 0.124829 0.260024
|
|
15 (A1)--V 0.176874 0.607870
|
|
16 (B2)--V 0.209176 0.934743
|
|
17 (A1)--V 0.240878 0.654761
|
|
18 (A1)--V 0.276862 0.502878
|
|
19 (A2)--V 0.313949 0.486057
|
|
20 (B1)--V 0.319334 0.510640
|
|
21 (B2)--V 0.415882 0.644795
|
|
22 (A1)--V 0.466036 0.701520
|
|
23 (B2)--V 0.480384 0.601959
|
|
24 (A1)--V 0.535578 0.827536
|
|
25 (B1)--V 0.536438 0.776897
|
|
26 (A2)--V 0.540545 0.656411
|
|
27 (A1)--V 0.576086 1.122867
|
|
28 (B2)--V 0.604529 0.782271
|
|
29 (A1)--V 0.840116 1.995297
|
|
30 (B1)--V 0.870086 2.930776
|
|
31 (B2)--V 0.872083 2.352468
|
|
32 (A1)--V 0.894551 2.760230
|
|
33 (A2)--V 1.125434 1.863098
|
|
34 (B1)--V 1.147979 1.882175
|
|
35 (A1)--V 1.167034 1.913280
|
|
36 (B2)--V 1.175471 2.322354
|
|
37 (A1)--V 1.260310 2.183588
|
|
38 (B2)--V 1.397293 2.408038
|
|
39 (A1)--V 1.614857 3.162061
|
|
40 (B2)--V 1.844665 2.269260
|
|
41 (A2)--V 1.849109 2.307899
|
|
42 (B1)--V 1.898183 2.394170
|
|
43 (A1)--V 2.001707 2.704940
|
|
44 (A1)--V 2.356705 3.754763
|
|
45 (B2)--V 2.437961 3.901887
|
|
Total kinetic energy from orbitals= 3.986107514172D+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
|
|
2 H(1) 0.00000 0.00000 0.00000 0.00000
|
|
3 H(1) 0.00000 0.00000 0.00000 0.00000
|
|
--------------------------------------------------------
|
|
Center ---- Spin Dipole Couplings ----
|
|
3XX-RR 3YY-RR 3ZZ-RR
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
2 Atom 0.000000 0.000000 0.000000
|
|
3 Atom 0.000000 0.000000 0.000000
|
|
--------------------------------------------------------
|
|
XY XZ YZ
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
2 Atom 0.000000 0.000000 0.000000
|
|
3 Atom 0.000000 0.000000 0.000000
|
|
--------------------------------------------------------
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
Anisotropic Spin Dipole Couplings in Principal Axis System
|
|
---------------------------------------------------------------------------------
|
|
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
1 S(33) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
|
|
No NMR shielding tensors so no spin-rotation constants.
|
|
Leave Link 601 at Fri Apr 5 15:48:21 2019, MaxMem= 33554432 cpu: 0.1
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
|
1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\Aug-CC-pVDZ\H2S1\LOOS\05-Apr-20
|
|
19\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprin
|
|
t\\G2\\0,1\S\X,1,1.\H,1,1.34531822,2,46.20925632\H,1,1.34531822,2,46.2
|
|
0925632,3,180.,0\\Version=ES64L-G09RevD.01\State=1-A1\HF=-398.6980641\
|
|
MP2=-398.861661\MP3=-398.8817219\PUHF=-398.6980641\PMP2-0=-398.861661\
|
|
MP4SDQ=-398.8834166\CCSD=-398.8835142\CCSD(T)=-398.8886331\RMSD=2.561e
|
|
-09\PG=C02V [C2(S1),SGV(H2)]\\@
|
|
|
|
|
|
"A LITTLE BIT GOES A LONG WAY"
|
|
R.S. MULLIKEN AS QUOTED BY K. RUEDENBERG
|
|
Job cpu time: 0 days 0 hours 0 minutes 17.9 seconds.
|
|
File lengths (MBytes): RWF= 58 Int= 0 D2E= 0 Chk= 1 Scr= 1
|
|
Normal termination of Gaussian 09 at Fri Apr 5 15:48:21 2019.
|