4661 lines
304 KiB
Plaintext
4661 lines
304 KiB
Plaintext
Entering Gaussian System, Link 0=g09
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Input=C2H4.inp
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Output=C2H4.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42958/Gau-98653.inp" -scrdir="/mnt/beegfs/tmpdir/42958/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 98654.
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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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4-Apr-2019
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******************************************
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%nproc=24
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Will use up to 24 processors via shared memory.
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%mem=100GB
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-----------------------------------------
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#p ROCCSD(T) 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=1/1,4;
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9/5=7,14=2/13;
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6/7=3/1;
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99/5=1,9=1/99;
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Leave Link 1 at Thu Apr 4 18:00:28 2019, MaxMem= 13421772800 cpu: 1.9
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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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C
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C 1 RCC
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H 1 RCH 2 HCC
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H 1 RCH 2 HCC 3 180. 0
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H 2 RCH 1 HCC 3 0. 0
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H 2 RCH 1 HCC 3 180. 0
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Variables:
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RCC 1.32719
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RCH 1.08577
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HCC 121.95018
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NAtoms= 6 NQM= 6 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 4 5 6
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IAtWgt= 12 12 1 1 1 1
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AtmWgt= 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250
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NucSpn= 0 0 1 1 1 1
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AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460
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AtZNuc= 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000
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Leave Link 101 at Thu Apr 4 18:00:28 2019, MaxMem= 13421772800 cpu: 1.3
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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 6 0 0.000000 0.000000 0.000000
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2 6 0 0.000000 0.000000 1.327189
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3 1 0 0.921289 0.000000 -0.574572
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4 1 0 -0.921289 0.000000 -0.574572
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5 1 0 0.921289 0.000000 1.901761
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6 1 0 -0.921289 0.000000 1.901761
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---------------------------------------------------------------------
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Distance matrix (angstroms):
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1 2 3 4 5
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1 C 0.000000
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2 C 1.327189 0.000000
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3 H 1.085775 2.113165 0.000000
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4 H 1.085775 2.113165 1.842578 0.000000
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5 H 2.113165 1.085775 2.476333 3.086635 0.000000
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6 H 2.113165 1.085775 3.086635 2.476333 1.842578
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6
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6 H 0.000000
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Stoichiometry C2H4
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Framework group D2H[C2"(C.C),SG(H4)]
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Deg. of freedom 3
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Full point group D2H NOp 8
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Largest Abelian subgroup D2H NOp 8
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Largest concise Abelian subgroup D2 NOp 4
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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 6 0 0.000000 0.000000 0.663594
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2 6 0 0.000000 0.000000 -0.663594
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3 1 0 0.000000 0.921289 1.238166
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4 1 0 0.000000 -0.921289 1.238166
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5 1 0 0.000000 0.921289 -1.238166
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6 1 0 0.000000 -0.921289 -1.238166
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---------------------------------------------------------------------
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Rotational constants (GHZ): 147.6999281 30.1740593 25.0554140
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Leave Link 202 at Thu Apr 4 18:00:28 2019, MaxMem= 13421772800 cpu: 0.3
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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: 4 primitive shells out of 78 were deleted.
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AO basis set (Overlap normalization):
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Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 1.254011736008
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0.6665000000D+04 0.6935163173D-03
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0.1000000000D+04 0.5341502433D-02
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0.2280000000D+03 0.2713667141D-01
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0.6471000000D+02 0.1019923853D+00
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0.2106000000D+02 0.2755086365D+00
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0.7495000000D+01 0.4510864331D+00
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0.2797000000D+01 0.2875657448D+00
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Atom C1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 1.254011736008
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0.6665000000D+04 0.7733547404D-05
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0.2280000000D+03 0.2780721367D-03
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0.6471000000D+02 -0.2578756542D-02
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0.2106000000D+02 -0.8950876838D-02
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0.7495000000D+01 -0.1060588547D+00
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0.2797000000D+01 -0.1315176856D+00
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0.5215000000D+00 0.1099486598D+01
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Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 1.254011736008
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0.1596000000D+00 0.1000000000D+01
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Atom C1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 1.254011736008
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0.4690000000D-01 0.1000000000D+01
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Atom C1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 1.254011736008
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0.9439000000D+01 0.5697925159D-01
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0.2002000000D+01 0.3132072115D+00
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0.5456000000D+00 0.7603767417D+00
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Atom C1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 1.254011736008
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0.1517000000D+00 0.1000000000D+01
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Atom C1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 1.254011736008
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0.4041000000D-01 0.1000000000D+01
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Atom C1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 1.254011736008
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0.5500000000D+00 0.1000000000D+01
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Atom C1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 1.254011736008
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0.1510000000D+00 0.1000000000D+01
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Atom C2 Shell 10 S 7 bf 24 - 24 0.000000000000 0.000000000000 -1.254011736008
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0.6665000000D+04 0.6935163173D-03
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0.1000000000D+04 0.5341502433D-02
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0.2280000000D+03 0.2713667141D-01
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0.6471000000D+02 0.1019923853D+00
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0.2106000000D+02 0.2755086365D+00
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0.7495000000D+01 0.4510864331D+00
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0.2797000000D+01 0.2875657448D+00
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Atom C2 Shell 11 S 7 bf 25 - 25 0.000000000000 0.000000000000 -1.254011736008
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0.6665000000D+04 0.7733547404D-05
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0.2280000000D+03 0.2780721367D-03
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0.6471000000D+02 -0.2578756542D-02
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0.2106000000D+02 -0.8950876838D-02
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0.7495000000D+01 -0.1060588547D+00
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0.2797000000D+01 -0.1315176856D+00
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0.5215000000D+00 0.1099486598D+01
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Atom C2 Shell 12 S 1 bf 26 - 26 0.000000000000 0.000000000000 -1.254011736008
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0.1596000000D+00 0.1000000000D+01
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Atom C2 Shell 13 S 1 bf 27 - 27 0.000000000000 0.000000000000 -1.254011736008
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0.4690000000D-01 0.1000000000D+01
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Atom C2 Shell 14 P 3 bf 28 - 30 0.000000000000 0.000000000000 -1.254011736008
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0.9439000000D+01 0.5697925159D-01
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0.2002000000D+01 0.3132072115D+00
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0.5456000000D+00 0.7603767417D+00
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Atom C2 Shell 15 P 1 bf 31 - 33 0.000000000000 0.000000000000 -1.254011736008
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0.1517000000D+00 0.1000000000D+01
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Atom C2 Shell 16 P 1 bf 34 - 36 0.000000000000 0.000000000000 -1.254011736008
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0.4041000000D-01 0.1000000000D+01
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Atom C2 Shell 17 D 1 bf 37 - 41 0.000000000000 0.000000000000 -1.254011736008
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0.5500000000D+00 0.1000000000D+01
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Atom C2 Shell 18 D 1 bf 42 - 46 0.000000000000 0.000000000000 -1.254011736008
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0.1510000000D+00 0.1000000000D+01
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Atom H3 Shell 19 S 3 bf 47 - 47 0.000000000000 1.740983911482 2.339795424280
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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 20 S 1 bf 48 - 48 0.000000000000 1.740983911482 2.339795424280
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0.1220000000D+00 0.1000000000D+01
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Atom H3 Shell 21 S 1 bf 49 - 49 0.000000000000 1.740983911482 2.339795424280
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0.2974000000D-01 0.1000000000D+01
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Atom H3 Shell 22 P 1 bf 50 - 52 0.000000000000 1.740983911482 2.339795424280
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0.7270000000D+00 0.1000000000D+01
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Atom H3 Shell 23 P 1 bf 53 - 55 0.000000000000 1.740983911482 2.339795424280
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0.1410000000D+00 0.1000000000D+01
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Atom H4 Shell 24 S 3 bf 56 - 56 0.000000000000 -1.740983911482 2.339795424280
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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 H4 Shell 25 S 1 bf 57 - 57 0.000000000000 -1.740983911482 2.339795424280
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0.1220000000D+00 0.1000000000D+01
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Atom H4 Shell 26 S 1 bf 58 - 58 0.000000000000 -1.740983911482 2.339795424280
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0.2974000000D-01 0.1000000000D+01
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Atom H4 Shell 27 P 1 bf 59 - 61 0.000000000000 -1.740983911482 2.339795424280
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0.7270000000D+00 0.1000000000D+01
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Atom H4 Shell 28 P 1 bf 62 - 64 0.000000000000 -1.740983911482 2.339795424280
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0.1410000000D+00 0.1000000000D+01
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Atom H5 Shell 29 S 3 bf 65 - 65 0.000000000000 1.740983911482 -2.339795424280
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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 H5 Shell 30 S 1 bf 66 - 66 0.000000000000 1.740983911482 -2.339795424280
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0.1220000000D+00 0.1000000000D+01
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Atom H5 Shell 31 S 1 bf 67 - 67 0.000000000000 1.740983911482 -2.339795424280
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0.2974000000D-01 0.1000000000D+01
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Atom H5 Shell 32 P 1 bf 68 - 70 0.000000000000 1.740983911482 -2.339795424280
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0.7270000000D+00 0.1000000000D+01
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Atom H5 Shell 33 P 1 bf 71 - 73 0.000000000000 1.740983911482 -2.339795424280
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0.1410000000D+00 0.1000000000D+01
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Atom H6 Shell 34 S 3 bf 74 - 74 0.000000000000 -1.740983911482 -2.339795424280
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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 H6 Shell 35 S 1 bf 75 - 75 0.000000000000 -1.740983911482 -2.339795424280
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0.1220000000D+00 0.1000000000D+01
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Atom H6 Shell 36 S 1 bf 76 - 76 0.000000000000 -1.740983911482 -2.339795424280
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0.2974000000D-01 0.1000000000D+01
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Atom H6 Shell 37 P 1 bf 77 - 79 0.000000000000 -1.740983911482 -2.339795424280
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0.7270000000D+00 0.1000000000D+01
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Atom H6 Shell 38 P 1 bf 80 - 82 0.000000000000 -1.740983911482 -2.339795424280
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0.1410000000D+00 0.1000000000D+01
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There are 20 symmetry adapted cartesian basis functions of AG symmetry.
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There are 4 symmetry adapted cartesian basis functions of B1G symmetry.
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There are 7 symmetry adapted cartesian basis functions of B2G symmetry.
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There are 12 symmetry adapted cartesian basis functions of B3G symmetry.
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There are 4 symmetry adapted cartesian basis functions of AU symmetry.
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There are 20 symmetry adapted cartesian basis functions of B1U symmetry.
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There are 12 symmetry adapted cartesian basis functions of B2U symmetry.
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There are 7 symmetry adapted cartesian basis functions of B3U symmetry.
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There are 18 symmetry adapted basis functions of AG symmetry.
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There are 4 symmetry adapted basis functions of B1G symmetry.
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There are 7 symmetry adapted basis functions of B2G symmetry.
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There are 12 symmetry adapted basis functions of B3G symmetry.
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There are 4 symmetry adapted basis functions of AU symmetry.
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There are 18 symmetry adapted basis functions of B1U symmetry.
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There are 12 symmetry adapted basis functions of B2U symmetry.
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There are 7 symmetry adapted basis functions of B3U symmetry.
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82 basis functions, 130 primitive gaussians, 86 cartesian basis functions
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8 alpha electrons 8 beta electrons
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nuclear repulsion energy 33.4056044609 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= 6 NActive= 6 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
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Integral buffers will be 131072 words long.
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Raffenetti 2 integral format.
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Two-electron integral symmetry is turned on.
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Leave Link 301 at Thu Apr 4 18:00:28 2019, MaxMem= 13421772800 cpu: 1.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
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NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
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NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
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One-electron integrals computed using PRISM.
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One-electron integral symmetry used in STVInt
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NBasis= 82 RedAO= T EigKep= 1.28D-04 NBF= 18 4 7 12 4 18 12 7
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NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 7 12 4 18 12 7
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Leave Link 302 at Thu Apr 4 18:00:28 2019, MaxMem= 13421772800 cpu: 4.0
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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 Thu Apr 4 18:00:28 2019, MaxMem= 13421772800 cpu: 0.7
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 2.97D-02 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 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
|
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
Harris En= -78.2234187005261
|
|
JPrj=0 DoOrth=F DoCkMO=F.
|
|
Initial guess orbital symmetries:
|
|
Occupied (AG) (B1U) (AG) (B1U) (B2U) (AG) (B3G) (B3U)
|
|
Virtual (B2G) (AG) (B2U) (B1U) (B3U) (B3G) (AG) (B2U)
|
|
(AG) (B2G) (B1U) (AG) (B1U) (B2U) (B3G) (B1G)
|
|
(B1U) (B1U) (AG) (AU) (B3U) (B3G) (B2U) (B2G)
|
|
(AG) (B2U) (B3G) (B3U) (B1U) (AG) (B2U) (AG) (B1U)
|
|
(B1G) (B3G) (B1U) (B2G) (B3U) (B3G) (B1U) (AU)
|
|
(AG) (B2G) (B2U) (B1U) (B3G) (B3U) (AG) (B2U)
|
|
(B1G) (B1U) (AG) (B3G) (AU) (AG) (B2G) (B2U) (AG)
|
|
(B1U) (B3U) (B1U) (B3G) (B2U) (B1G) (B2G) (AU)
|
|
(B1U) (AG) (B3G) (AG) (B1U) (B2U) (B1U) (B3G)
|
|
The electronic state of the initial guess is 1-AG.
|
|
Leave Link 401 at Thu Apr 4 18:00:29 2019, MaxMem= 13421772800 cpu: 4.4
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
|
|
Restricted open shell SCF:
|
|
Using DIIS extrapolation, IDIIS= 1040.
|
|
Integral symmetry usage will be decided dynamically.
|
|
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=6717476.
|
|
IVT= 43990 IEndB= 43990 NGot= 13421772800 MDV= 13420188207
|
|
LenX= 13420188207 LenY= 13420180370
|
|
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
|
|
Requested convergence on MAX density matrix=1.00D-06.
|
|
Requested convergence on energy=1.00D-06.
|
|
No special actions if energy rises.
|
|
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= 3403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
|
|
Cycle 1 Pass 1 IDiag 1:
|
|
E= -77.9106859484434
|
|
DIIS: error= 4.98D-02 at cycle 1 NSaved= 1.
|
|
NSaved= 1 IEnMin= 1 EnMin= -77.9106859484434 IErMin= 1 ErrMin= 4.98D-02
|
|
ErrMax= 4.98D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-01 BMatP= 1.31D-01
|
|
IDIUse=3 WtCom= 5.02D-01 WtEn= 4.98D-01
|
|
Coeff-Com: 0.100D+01
|
|
Coeff-En: 0.100D+01
|
|
Coeff: 0.100D+01
|
|
Gap= 0.349 Goal= None Shift= 0.000
|
|
GapD= 0.349 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
|
|
Damping current iteration by 5.00D-01
|
|
RMSDP=1.71D-02 MaxDP=2.12D-01 OVMax= 1.67D-01
|
|
|
|
Cycle 2 Pass 1 IDiag 1:
|
|
E= -77.9823498781265 Delta-E= -0.071663929683 Rises=F Damp=T
|
|
DIIS: error= 1.64D-02 at cycle 2 NSaved= 2.
|
|
NSaved= 2 IEnMin= 2 EnMin= -77.9823498781265 IErMin= 2 ErrMin= 1.64D-02
|
|
ErrMax= 1.64D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-02 BMatP= 1.31D-01
|
|
IDIUse=3 WtCom= 8.36D-01 WtEn= 1.64D-01
|
|
Coeff-Com: -0.513D+00 0.151D+01
|
|
Coeff-En: 0.000D+00 0.100D+01
|
|
Coeff: -0.429D+00 0.143D+01
|
|
Gap= 0.417 Goal= None Shift= 0.000
|
|
RMSDP=8.05D-03 MaxDP=1.06D-01 DE=-7.17D-02 OVMax= 4.67D-02
|
|
|
|
Cycle 3 Pass 1 IDiag 1:
|
|
E= -78.0434054975810 Delta-E= -0.061055619454 Rises=F Damp=F
|
|
DIIS: error= 2.24D-03 at cycle 3 NSaved= 3.
|
|
NSaved= 3 IEnMin= 3 EnMin= -78.0434054975810 IErMin= 3 ErrMin= 2.24D-03
|
|
ErrMax= 2.24D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-04 BMatP= 2.03D-02
|
|
IDIUse=3 WtCom= 9.78D-01 WtEn= 2.24D-02
|
|
Coeff-Com: 0.262D-01-0.116D+00 0.109D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.257D-01-0.114D+00 0.109D+01
|
|
Gap= 0.419 Goal= None Shift= 0.000
|
|
RMSDP=5.16D-04 MaxDP=7.59D-03 DE=-6.11D-02 OVMax= 5.74D-03
|
|
|
|
Cycle 4 Pass 1 IDiag 1:
|
|
E= -78.0436033400134 Delta-E= -0.000197842432 Rises=F Damp=F
|
|
DIIS: error= 4.82D-04 at cycle 4 NSaved= 4.
|
|
NSaved= 4 IEnMin= 4 EnMin= -78.0436033400134 IErMin= 4 ErrMin= 4.82D-04
|
|
ErrMax= 4.82D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.43D-06 BMatP= 1.33D-04
|
|
IDIUse=3 WtCom= 9.95D-01 WtEn= 4.82D-03
|
|
Coeff-Com: 0.157D-03 0.947D-02-0.256D+00 0.125D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.156D-03 0.943D-02-0.254D+00 0.124D+01
|
|
Gap= 0.418 Goal= None Shift= 0.000
|
|
RMSDP=6.81D-05 MaxDP=8.42D-04 DE=-1.98D-04 OVMax= 1.57D-03
|
|
|
|
Cycle 5 Pass 1 IDiag 1:
|
|
E= -78.0436160506125 Delta-E= -0.000012710599 Rises=F Damp=F
|
|
DIIS: error= 8.22D-05 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -78.0436160506125 IErMin= 5 ErrMin= 8.22D-05
|
|
ErrMax= 8.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-07 BMatP= 5.43D-06
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.426D-03 0.152D-02-0.794D-02-0.130D+00 0.114D+01
|
|
Coeff: -0.426D-03 0.152D-02-0.794D-02-0.130D+00 0.114D+01
|
|
Gap= 0.419 Goal= None Shift= 0.000
|
|
RMSDP=9.93D-06 MaxDP=1.18D-04 DE=-1.27D-05 OVMax= 2.96D-04
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
E= -78.0436163669756 Delta-E= -0.000000316363 Rises=F Damp=F
|
|
DIIS: error= 7.04D-06 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -78.0436163669756 IErMin= 6 ErrMin= 7.04D-06
|
|
ErrMax= 7.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-09 BMatP= 1.19D-07
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.972D-04-0.475D-03 0.542D-02 0.161D-01-0.299D+00 0.128D+01
|
|
Coeff: 0.972D-04-0.475D-03 0.542D-02 0.161D-01-0.299D+00 0.128D+01
|
|
Gap= 0.419 Goal= None Shift= 0.000
|
|
RMSDP=1.70D-06 MaxDP=2.32D-05 DE=-3.16D-07 OVMax= 3.35D-05
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
E= -78.0436163726614 Delta-E= -0.000000005686 Rises=F Damp=F
|
|
DIIS: error= 1.71D-06 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -78.0436163726614 IErMin= 7 ErrMin= 1.71D-06
|
|
ErrMax= 1.71D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.88D-11 BMatP= 2.06D-09
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.406D-04 0.165D-03-0.178D-02-0.260D-02 0.801D-01-0.432D+00
|
|
Coeff-Com: 0.136D+01
|
|
Coeff: -0.406D-04 0.165D-03-0.178D-02-0.260D-02 0.801D-01-0.432D+00
|
|
Coeff: 0.136D+01
|
|
Gap= 0.419 Goal= None Shift= 0.000
|
|
RMSDP=3.10D-07 MaxDP=3.35D-06 DE=-5.69D-09 OVMax= 9.02D-06
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
E= -78.0436163728186 Delta-E= -0.000000000157 Rises=F Damp=F
|
|
DIIS: error= 2.22D-07 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -78.0436163728186 IErMin= 8 ErrMin= 2.22D-07
|
|
ErrMax= 2.22D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.54D-13 BMatP= 4.88D-11
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.814D-05-0.396D-04 0.475D-03 0.680D-03-0.219D-01 0.120D+00
|
|
Coeff-Com: -0.448D+00 0.135D+01
|
|
Coeff: 0.814D-05-0.396D-04 0.475D-03 0.680D-03-0.219D-01 0.120D+00
|
|
Coeff: -0.448D+00 0.135D+01
|
|
Gap= 0.419 Goal= None Shift= 0.000
|
|
RMSDP=7.41D-08 MaxDP=1.35D-06 DE=-1.57D-10 OVMax= 1.68D-06
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
E= -78.0436163728227 Delta-E= -0.000000000004 Rises=F Damp=F
|
|
DIIS: error= 4.39D-08 at cycle 9 NSaved= 9.
|
|
NSaved= 9 IEnMin= 9 EnMin= -78.0436163728227 IErMin= 9 ErrMin= 4.39D-08
|
|
ErrMax= 4.39D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-14 BMatP= 9.54D-13
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.104D-05 0.552D-05-0.655D-04-0.886D-04 0.307D-02-0.170D-01
|
|
Coeff-Com: 0.709D-01-0.331D+00 0.127D+01
|
|
Coeff: -0.104D-05 0.552D-05-0.655D-04-0.886D-04 0.307D-02-0.170D-01
|
|
Coeff: 0.709D-01-0.331D+00 0.127D+01
|
|
Gap= 0.419 Goal= None Shift= 0.000
|
|
RMSDP=8.06D-09 MaxDP=1.38D-07 DE=-4.04D-12 OVMax= 2.58D-07
|
|
|
|
SCF Done: E(ROHF) = -78.0436163728 A.U. after 9 cycles
|
|
NFock= 9 Conv=0.81D-08 -V/T= 2.0016
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 7.791713432725D+01 PE=-2.479719024018D+02 EE= 5.860554724078D+01
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 0.0000, after 0.0000
|
|
Leave Link 502 at Thu Apr 4 18:00:29 2019, MaxMem= 13421772800 cpu: 12.8
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
|
Windowed orbitals will be sorted by symmetry type.
|
|
GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 JSym2X=1
|
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
ExpMin= 2.97D-02 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
|
|
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
|
Largest valence mixing into a core orbital is 1.15D-04
|
|
Largest core mixing into a valence orbital is 3.99D-05
|
|
Largest valence mixing into a core orbital is 1.15D-04
|
|
Largest core mixing into a valence orbital is 3.99D-05
|
|
Range of M.O.s used for correlation: 3 82
|
|
NBasis= 82 NAE= 8 NBE= 8 NFC= 2 NFV= 0
|
|
NROrb= 80 NOA= 6 NOB= 6 NVA= 74 NVB= 74
|
|
|
|
**** Warning!!: The largest alpha MO coefficient is 0.34396767D+02
|
|
|
|
|
|
**** Warning!!: The largest beta MO coefficient is 0.34396767D+02
|
|
|
|
Singles contribution to E2= -0.8120179908D-15
|
|
Leave Link 801 at Thu Apr 4 18:00:29 2019, MaxMem= 13421772800 cpu: 4.4
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2.
|
|
Semi-Direct transformation.
|
|
ModeAB= 4 MOrb= 6 LenV= 13421445174
|
|
LASXX= 190882 LTotXX= 190882 LenRXX= 391912
|
|
LTotAB= 201030 MaxLAS= 663360 LenRXY= 0
|
|
NonZer= 582794 LenScr= 1441792 LnRSAI= 663360
|
|
LnScr1= 1441792 LExtra= 0 Total= 3938856
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 24
|
|
JobTyp=1 Pass 1: I= 1 to 6.
|
|
(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= 6 LenV= 13421445174
|
|
LASXX= 190882 LTotXX= 190882 LenRXX= 362329
|
|
LTotAB= 171447 MaxLAS= 663360 LenRXY= 0
|
|
NonZer= 553211 LenScr= 1441792 LnRSAI= 663360
|
|
LnScr1= 1441792 LExtra= 0 Total= 3909273
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 24
|
|
JobTyp=2 Pass 1: I= 1 to 6.
|
|
(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 = 0.1202700578D-01 E2= -0.3133586305D-01
|
|
alpha-beta T2 = 0.8238332570D-01 E2= -0.2218928121D+00
|
|
beta-beta T2 = 0.1202700578D-01 E2= -0.3133586305D-01
|
|
ANorm= 0.1051873252D+01
|
|
E2 = -0.2845645382D+00 EUMP2 = -0.78328180911060D+02
|
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
|
E(PUHF)= -0.78043616373D+02 E(PMP2)= -0.78328180911D+02
|
|
Leave Link 804 at Thu Apr 4 18:00:30 2019, MaxMem= 13421772800 cpu: 9.9
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
|
CIDS: MDV= 13421772800.
|
|
Frozen-core window: NFC= 2 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=6624004.
|
|
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= 3403 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= 102
|
|
NAB= 36 NAA= 15 NBB= 15.
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 36 NAA= 15 NBB= 15.
|
|
MP4(R+Q)= 0.32023763D-01
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 6.9437364D-02 conv= 1.00D-05.
|
|
RLE energy= -0.2779947768
|
|
E3= -0.25298740D-01 EROMP3= -0.78353479651D+02
|
|
E4(SDQ)= -0.31510620D-02 ROMP4(SDQ)= -0.78356630713D+02
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.27783952 E(Corr)= -78.321455889
|
|
NORM(A)= 0.10489814D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 36 NAA= 15 NBB= 15.
|
|
Norm of the A-vectors is 3.8000832D-01 conv= 1.00D-05.
|
|
RLE energy= -0.2846021568
|
|
DE(Corr)= -0.30269379 E(CORR)= -78.346310168 Delta=-2.49D-02
|
|
NORM(A)= 0.10514304D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 36 NAA= 15 NBB= 15.
|
|
Norm of the A-vectors is 3.0736994D-01 conv= 1.00D-05.
|
|
RLE energy= -0.2968201656
|
|
DE(Corr)= -0.30476175 E(CORR)= -78.348378122 Delta=-2.07D-03
|
|
NORM(A)= 0.10571432D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 36 NAA= 15 NBB= 15.
|
|
Norm of the A-vectors is 1.8746522D-01 conv= 1.00D-05.
|
|
RLE energy= -0.3114914310
|
|
DE(Corr)= -0.30823986 E(CORR)= -78.351856232 Delta=-3.48D-03
|
|
NORM(A)= 0.10660326D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 36 NAA= 15 NBB= 15.
|
|
Norm of the A-vectors is 2.5501964D-02 conv= 1.00D-05.
|
|
RLE energy= -0.3133500515
|
|
DE(Corr)= -0.31303990 E(CORR)= -78.356656274 Delta=-4.80D-03
|
|
NORM(A)= 0.10674679D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 36 NAA= 15 NBB= 15.
|
|
Norm of the A-vectors is 5.5859676D-03 conv= 1.00D-05.
|
|
RLE energy= -0.3137701733
|
|
DE(Corr)= -0.31363035 E(CORR)= -78.357246719 Delta=-5.90D-04
|
|
NORM(A)= 0.10677851D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 36 NAA= 15 NBB= 15.
|
|
Norm of the A-vectors is 8.6516148D-04 conv= 1.00D-05.
|
|
RLE energy= -0.3137667243
|
|
DE(Corr)= -0.31376750 E(CORR)= -78.357383868 Delta=-1.37D-04
|
|
NORM(A)= 0.10677892D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 36 NAA= 15 NBB= 15.
|
|
Norm of the A-vectors is 2.6827604D-04 conv= 1.00D-05.
|
|
RLE energy= -0.3137682459
|
|
DE(Corr)= -0.31376923 E(CORR)= -78.357385605 Delta=-1.74D-06
|
|
NORM(A)= 0.10677879D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 36 NAA= 15 NBB= 15.
|
|
Norm of the A-vectors is 6.8058423D-05 conv= 1.00D-05.
|
|
RLE energy= -0.3137678567
|
|
DE(Corr)= -0.31376789 E(CORR)= -78.357384264 Delta= 1.34D-06
|
|
NORM(A)= 0.10677878D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 36 NAA= 15 NBB= 15.
|
|
Norm of the A-vectors is 1.9170748D-05 conv= 1.00D-05.
|
|
RLE energy= -0.3137679416
|
|
DE(Corr)= -0.31376800 E(CORR)= -78.357384376 Delta=-1.11D-07
|
|
NORM(A)= 0.10677878D+01
|
|
Iteration Nr. 11
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 36 NAA= 15 NBB= 15.
|
|
Norm of the A-vectors is 6.7247253D-06 conv= 1.00D-05.
|
|
RLE energy= -0.3137680261
|
|
DE(Corr)= -0.31376800 E(CORR)= -78.357384377 Delta=-1.10D-09
|
|
NORM(A)= 0.10677878D+01
|
|
CI/CC converged in 11 iterations to DelEn=-1.10D-09 Conv= 1.00D-07 ErrA1= 6.72D-06 Conv= 1.00D-05
|
|
Largest amplitude= 8.12D-02
|
|
Time for triples= 10618.51 seconds.
|
|
T4(CCSD)= -0.11343635D-01
|
|
T5(CCSD)= 0.25585786D-03
|
|
CCSD(T)= -0.78368472154D+02
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Thu Apr 4 18:08:28 2019, MaxMem= 13421772800 cpu: 11038.2
|
|
(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 (AG) (B1U) (AG) (B1U) (B2U) (AG) (B3G) (B3U)
|
|
Virtual (AG) (B1U) (B2U) (B3G) (B2G) (B3U) (AG) (B1U)
|
|
(B2U) (AG) (B3G) (B2G) (B1U) (AG) (B2U) (B1G)
|
|
(B1U) (AU) (AG) (B1U) (B3U) (B3G) (B2U) (AG) (B3G)
|
|
(B2G) (B2U) (AG) (B3U) (B2U) (B1U) (B3G) (AG)
|
|
(B1G) (B1U) (B1U) (B2G) (B1U) (AU) (B3U) (B3G)
|
|
(AG) (B2G) (B2U) (B1U) (B3G) (B2U) (AG) (B3U)
|
|
(B1G) (B1U) (AG) (B3G) (AU) (AG) (B2G) (B2U) (AG)
|
|
(B1U) (B3U) (B3G) (B1U) (B1G) (B2U) (B2G) (AU)
|
|
(B1U) (AG) (B3G) (AG) (B1U) (B2U) (B1U) (B3G)
|
|
The electronic state is 1-AG.
|
|
Alpha occ. eigenvalues -- -11.23954 -11.23781 -1.03724 -0.79322 -0.64150
|
|
Alpha occ. eigenvalues -- -0.59045 -0.50394 -0.37815
|
|
Alpha virt. eigenvalues -- 0.04042 0.05019 0.05145 0.07087 0.10245
|
|
Alpha virt. eigenvalues -- 0.12042 0.12748 0.14676 0.17749 0.17858
|
|
Alpha virt. eigenvalues -- 0.20662 0.20992 0.22420 0.25241 0.29267
|
|
Alpha virt. eigenvalues -- 0.32770 0.32896 0.40321 0.40665 0.41332
|
|
Alpha virt. eigenvalues -- 0.43845 0.45086 0.47240 0.53253 0.54120
|
|
Alpha virt. eigenvalues -- 0.54804 0.55925 0.60098 0.61182 0.61316
|
|
Alpha virt. eigenvalues -- 0.61758 0.63176 0.64165 0.65141 0.69467
|
|
Alpha virt. eigenvalues -- 0.72957 0.73019 0.80165 0.84713 0.88222
|
|
Alpha virt. eigenvalues -- 0.88518 0.99300 1.08798 1.18369 1.23681
|
|
Alpha virt. eigenvalues -- 1.29022 1.45182 1.45307 1.51458 1.52042
|
|
Alpha virt. eigenvalues -- 1.62642 1.69189 1.76460 1.79063 1.84540
|
|
Alpha virt. eigenvalues -- 1.87945 1.95806 2.01065 2.06126 2.09555
|
|
Alpha virt. eigenvalues -- 2.12286 2.13353 2.13670 2.16148 2.39558
|
|
Alpha virt. eigenvalues -- 2.43824 2.46450 2.64897 2.67328 2.79744
|
|
Alpha virt. eigenvalues -- 2.80954 2.89780 3.41145 3.49448
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
(AG)--O (B1U)--O (AG)--O (B1U)--O (B2U)--O
|
|
Eigenvalues -- -11.23954 -11.23781 -1.03724 -0.79322 -0.64150
|
|
1 1 C 1S 0.70522 0.70562 -0.15331 -0.11568 0.00000
|
|
2 2S 0.01455 0.01494 0.29777 0.23600 0.00000
|
|
3 3S -0.01636 -0.03368 0.13535 0.31468 0.00000
|
|
4 4S -0.00487 -0.01664 -0.01280 -0.31388 0.00000
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.31543
|
|
7 5PZ 0.00008 0.00019 -0.11653 0.16324 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.05039
|
|
10 6PZ -0.00326 0.01157 -0.05085 -0.12290 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 -0.00982
|
|
13 7PZ -0.00087 0.00332 0.00059 0.07364 0.00000
|
|
14 8D 0 0.00033 0.00034 0.01970 -0.00920 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00287
|
|
17 8D+2 -0.00027 -0.00048 0.00092 -0.00948 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 -0.00141 -0.00313 0.01632 0.06321 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 -0.03838
|
|
22 9D+2 0.00073 0.00051 0.01141 0.05054 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 2 C 1S 0.70522 -0.70562 -0.15331 0.11568 0.00000
|
|
25 2S 0.01455 -0.01494 0.29777 -0.23600 0.00000
|
|
26 3S -0.01636 0.03368 0.13535 -0.31468 0.00000
|
|
27 4S -0.00487 0.01664 -0.01280 0.31388 0.00000
|
|
28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 5PY 0.00000 0.00000 0.00000 0.00000 0.31543
|
|
30 5PZ -0.00008 0.00019 0.11653 0.16324 0.00000
|
|
31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 6PY 0.00000 0.00000 0.00000 0.00000 0.05039
|
|
33 6PZ 0.00326 0.01157 0.05085 -0.12290 0.00000
|
|
34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 7PY 0.00000 0.00000 0.00000 0.00000 -0.00982
|
|
36 7PZ 0.00087 0.00332 -0.00059 0.07364 0.00000
|
|
37 8D 0 0.00033 -0.00034 0.01970 0.00920 0.00000
|
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 8D-1 0.00000 0.00000 0.00000 0.00000 -0.00287
|
|
40 8D+2 -0.00027 0.00048 0.00092 0.00948 0.00000
|
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 9D 0 -0.00141 0.00313 0.01632 -0.06321 0.00000
|
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 9D-1 0.00000 0.00000 0.00000 0.00000 0.03838
|
|
45 9D+2 0.00073 -0.00051 0.01141 -0.05054 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 3 H 1S 0.00025 0.00016 0.11486 0.20313 0.21653
|
|
48 2S 0.00810 0.00366 0.03664 0.15566 0.14559
|
|
49 3S 0.00088 -0.00016 0.00328 -0.01127 0.01196
|
|
50 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 4PY 0.00021 0.00025 -0.01403 -0.01894 -0.00993
|
|
52 4PZ 0.00009 0.00013 -0.01158 -0.00859 -0.00967
|
|
53 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 5PY -0.00249 -0.00104 -0.00352 -0.00674 -0.02439
|
|
55 5PZ -0.00086 -0.00055 -0.00658 -0.03232 0.00141
|
|
56 4 H 1S 0.00025 0.00016 0.11486 0.20313 -0.21653
|
|
57 2S 0.00810 0.00366 0.03664 0.15566 -0.14559
|
|
58 3S 0.00088 -0.00016 0.00328 -0.01127 -0.01196
|
|
59 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 4PY -0.00021 -0.00025 0.01403 0.01894 -0.00993
|
|
61 4PZ 0.00009 0.00013 -0.01158 -0.00859 0.00967
|
|
62 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 5PY 0.00249 0.00104 0.00352 0.00674 -0.02439
|
|
64 5PZ -0.00086 -0.00055 -0.00658 -0.03232 -0.00141
|
|
65 5 H 1S 0.00025 -0.00016 0.11486 -0.20313 0.21653
|
|
66 2S 0.00810 -0.00366 0.03664 -0.15566 0.14559
|
|
67 3S 0.00088 0.00016 0.00328 0.01127 0.01196
|
|
68 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 4PY 0.00021 -0.00025 -0.01403 0.01894 -0.00993
|
|
70 4PZ -0.00009 0.00013 0.01158 -0.00859 0.00967
|
|
71 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 5PY -0.00249 0.00104 -0.00352 0.00674 -0.02439
|
|
73 5PZ 0.00086 -0.00055 0.00658 -0.03232 -0.00141
|
|
74 6 H 1S 0.00025 -0.00016 0.11486 -0.20313 -0.21653
|
|
75 2S 0.00810 -0.00366 0.03664 -0.15566 -0.14559
|
|
76 3S 0.00088 0.00016 0.00328 0.01127 -0.01196
|
|
77 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 4PY -0.00021 0.00025 0.01403 -0.01894 -0.00993
|
|
79 4PZ -0.00009 0.00013 0.01158 -0.00859 -0.00967
|
|
80 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 5PY 0.00249 -0.00104 0.00352 -0.00674 -0.02439
|
|
82 5PZ 0.00086 -0.00055 0.00658 -0.03232 0.00141
|
|
6 7 8 9 10
|
|
(AG)--O (B3G)--O (B3U)--O (AG)--V (B1U)--V
|
|
Eigenvalues -- -0.59045 -0.50394 -0.37815 0.04042 0.05019
|
|
1 1 C 1S 0.00939 0.00000 0.00000 -0.02073 0.01830
|
|
2 2S -0.02541 0.00000 0.00000 0.01369 -0.02636
|
|
3 3S -0.11414 0.00000 0.00000 0.49159 -0.23554
|
|
4 4S -0.01456 0.00000 0.00000 1.99887 0.60111
|
|
5 5PX 0.00000 0.00000 0.38287 0.00000 0.00000
|
|
6 5PY 0.00000 0.29847 0.00000 0.00000 0.00000
|
|
7 5PZ 0.40761 0.00000 0.00000 0.04727 -0.01817
|
|
8 6PX 0.00000 0.00000 0.26131 0.00000 0.00000
|
|
9 6PY 0.00000 0.08562 0.00000 0.00000 0.00000
|
|
10 6PZ 0.11688 0.00000 0.00000 0.20848 -0.56017
|
|
11 7PX 0.00000 0.00000 0.03079 0.00000 0.00000
|
|
12 7PY 0.00000 -0.08482 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00747 0.00000 0.00000 0.37952 -1.84870
|
|
14 8D 0 -0.01956 0.00000 0.00000 -0.00151 0.00857
|
|
15 8D+1 0.00000 0.00000 -0.03123 0.00000 0.00000
|
|
16 8D-1 0.00000 0.04374 0.00000 0.00000 0.00000
|
|
17 8D+2 -0.01393 0.00000 0.00000 0.00127 0.00217
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.04522 0.00000 0.00000 0.07124 0.02938
|
|
20 9D+1 0.00000 0.00000 -0.01155 0.00000 0.00000
|
|
21 9D-1 0.00000 -0.09098 0.00000 0.00000 0.00000
|
|
22 9D+2 0.02155 0.00000 0.00000 -0.04904 0.02696
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 2 C 1S 0.00939 0.00000 0.00000 -0.02073 -0.01830
|
|
25 2S -0.02541 0.00000 0.00000 0.01369 0.02636
|
|
26 3S -0.11414 0.00000 0.00000 0.49159 0.23554
|
|
27 4S -0.01456 0.00000 0.00000 1.99887 -0.60111
|
|
28 5PX 0.00000 0.00000 0.38287 0.00000 0.00000
|
|
29 5PY 0.00000 -0.29847 0.00000 0.00000 0.00000
|
|
30 5PZ -0.40761 0.00000 0.00000 -0.04727 -0.01817
|
|
31 6PX 0.00000 0.00000 0.26131 0.00000 0.00000
|
|
32 6PY 0.00000 -0.08562 0.00000 0.00000 0.00000
|
|
33 6PZ -0.11688 0.00000 0.00000 -0.20848 -0.56017
|
|
34 7PX 0.00000 0.00000 0.03079 0.00000 0.00000
|
|
35 7PY 0.00000 0.08482 0.00000 0.00000 0.00000
|
|
36 7PZ -0.00747 0.00000 0.00000 -0.37952 -1.84870
|
|
37 8D 0 -0.01956 0.00000 0.00000 -0.00151 -0.00857
|
|
38 8D+1 0.00000 0.00000 0.03123 0.00000 0.00000
|
|
39 8D-1 0.00000 0.04374 0.00000 0.00000 0.00000
|
|
40 8D+2 -0.01393 0.00000 0.00000 0.00127 -0.00217
|
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 9D 0 0.04522 0.00000 0.00000 0.07124 -0.02938
|
|
43 9D+1 0.00000 0.00000 0.01155 0.00000 0.00000
|
|
44 9D-1 0.00000 -0.09098 0.00000 0.00000 0.00000
|
|
45 9D+2 0.02155 0.00000 0.00000 -0.04904 -0.02696
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 3 H 1S 0.17219 0.25817 0.00000 0.01228 -0.00283
|
|
48 2S 0.12359 0.33373 0.00000 -0.52257 0.56371
|
|
49 3S 0.00301 0.06387 0.00000 -0.98722 2.44977
|
|
50 4PX 0.00000 0.00000 0.01397 0.00000 0.00000
|
|
51 4PY -0.01234 -0.00594 0.00000 -0.00452 0.00254
|
|
52 4PZ 0.00265 -0.01007 0.00000 -0.00147 0.00184
|
|
53 5PX 0.00000 0.00000 0.00670 0.00000 0.00000
|
|
54 5PY -0.00494 -0.05998 0.00000 0.13892 -0.17536
|
|
55 5PZ -0.03240 -0.01914 0.00000 0.05222 -0.02105
|
|
56 4 H 1S 0.17219 -0.25817 0.00000 0.01228 -0.00283
|
|
57 2S 0.12359 -0.33373 0.00000 -0.52257 0.56371
|
|
58 3S 0.00301 -0.06387 0.00000 -0.98722 2.44977
|
|
59 4PX 0.00000 0.00000 0.01397 0.00000 0.00000
|
|
60 4PY 0.01234 -0.00594 0.00000 0.00452 -0.00254
|
|
61 4PZ 0.00265 0.01007 0.00000 -0.00147 0.00184
|
|
62 5PX 0.00000 0.00000 0.00670 0.00000 0.00000
|
|
63 5PY 0.00494 -0.05998 0.00000 -0.13892 0.17536
|
|
64 5PZ -0.03240 0.01914 0.00000 0.05222 -0.02105
|
|
65 5 H 1S 0.17219 -0.25817 0.00000 0.01228 0.00283
|
|
66 2S 0.12359 -0.33373 0.00000 -0.52257 -0.56371
|
|
67 3S 0.00301 -0.06387 0.00000 -0.98722 -2.44977
|
|
68 4PX 0.00000 0.00000 0.01397 0.00000 0.00000
|
|
69 4PY -0.01234 0.00594 0.00000 -0.00452 -0.00254
|
|
70 4PZ -0.00265 -0.01007 0.00000 0.00147 0.00184
|
|
71 5PX 0.00000 0.00000 0.00670 0.00000 0.00000
|
|
72 5PY -0.00494 0.05998 0.00000 0.13892 0.17536
|
|
73 5PZ 0.03240 -0.01914 0.00000 -0.05222 -0.02105
|
|
74 6 H 1S 0.17219 0.25817 0.00000 0.01228 0.00283
|
|
75 2S 0.12359 0.33373 0.00000 -0.52257 -0.56371
|
|
76 3S 0.00301 0.06387 0.00000 -0.98722 -2.44977
|
|
77 4PX 0.00000 0.00000 0.01397 0.00000 0.00000
|
|
78 4PY 0.01234 0.00594 0.00000 0.00452 0.00254
|
|
79 4PZ -0.00265 0.01007 0.00000 0.00147 0.00184
|
|
80 5PX 0.00000 0.00000 0.00670 0.00000 0.00000
|
|
81 5PY 0.00494 0.05998 0.00000 -0.13892 -0.17536
|
|
82 5PZ 0.03240 0.01914 0.00000 -0.05222 -0.02105
|
|
11 12 13 14 15
|
|
(B2U)--V (B3G)--V (B2G)--V (B3U)--V (AG)--V
|
|
Eigenvalues -- 0.05145 0.07087 0.10245 0.12042 0.12748
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00775
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00365
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.29056
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 1.53120
|
|
5 5PX 0.00000 0.00000 0.18371 -0.10757 0.00000
|
|
6 5PY -0.04874 -0.02706 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 -0.05072
|
|
8 6PX 0.00000 0.00000 0.23720 -0.15294 0.00000
|
|
9 6PY -0.35808 -0.40308 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.15666
|
|
11 7PX 0.00000 0.00000 1.75321 0.65650 0.00000
|
|
12 7PY -1.17814 -4.59176 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 2.23764
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.01123
|
|
15 8D+1 0.00000 0.00000 0.02331 0.00634 0.00000
|
|
16 8D-1 -0.00119 -0.00111 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 -0.00559
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.02186
|
|
20 9D+1 0.00000 0.00000 -0.00925 0.04869 0.00000
|
|
21 9D-1 -0.02541 -0.27603 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.04794
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 2 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00775
|
|
25 2S 0.00000 0.00000 0.00000 0.00000 0.00365
|
|
26 3S 0.00000 0.00000 0.00000 0.00000 0.29056
|
|
27 4S 0.00000 0.00000 0.00000 0.00000 1.53120
|
|
28 5PX 0.00000 0.00000 -0.18371 -0.10757 0.00000
|
|
29 5PY -0.04874 0.02706 0.00000 0.00000 0.00000
|
|
30 5PZ 0.00000 0.00000 0.00000 0.00000 0.05072
|
|
31 6PX 0.00000 0.00000 -0.23720 -0.15294 0.00000
|
|
32 6PY -0.35808 0.40308 0.00000 0.00000 0.00000
|
|
33 6PZ 0.00000 0.00000 0.00000 0.00000 -0.15666
|
|
34 7PX 0.00000 0.00000 -1.75321 0.65650 0.00000
|
|
35 7PY -1.17814 4.59176 0.00000 0.00000 0.00000
|
|
36 7PZ 0.00000 0.00000 0.00000 0.00000 -2.23764
|
|
37 8D 0 0.00000 0.00000 0.00000 0.00000 0.01123
|
|
38 8D+1 0.00000 0.00000 0.02331 -0.00634 0.00000
|
|
39 8D-1 0.00119 -0.00111 0.00000 0.00000 0.00000
|
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 -0.00559
|
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 9D 0 0.00000 0.00000 0.00000 0.00000 0.02186
|
|
43 9D+1 0.00000 0.00000 -0.00925 -0.04869 0.00000
|
|
44 9D-1 0.02541 -0.27603 0.00000 0.00000 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.04794
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 3 H 1S -0.00643 -0.00534 0.00000 0.00000 -0.01445
|
|
48 2S 0.59176 1.10343 0.00000 0.00000 -0.26699
|
|
49 3S 2.64982 6.38272 0.00000 0.00000 -0.48916
|
|
50 4PX 0.00000 0.00000 0.01698 0.00759 0.00000
|
|
51 4PY 0.00015 -0.00267 0.00000 0.00000 0.00156
|
|
52 4PZ 0.00268 0.00200 0.00000 0.00000 0.01318
|
|
53 5PX 0.00000 0.00000 -0.03715 -0.10481 0.00000
|
|
54 5PY -0.11369 -0.18864 0.00000 0.00000 0.09940
|
|
55 5PZ -0.13925 -0.08794 0.00000 0.00000 -0.14332
|
|
56 4 H 1S 0.00643 0.00534 0.00000 0.00000 -0.01445
|
|
57 2S -0.59176 -1.10343 0.00000 0.00000 -0.26699
|
|
58 3S -2.64982 -6.38272 0.00000 0.00000 -0.48916
|
|
59 4PX 0.00000 0.00000 0.01698 0.00759 0.00000
|
|
60 4PY 0.00015 -0.00267 0.00000 0.00000 -0.00156
|
|
61 4PZ -0.00268 -0.00200 0.00000 0.00000 0.01318
|
|
62 5PX 0.00000 0.00000 -0.03715 -0.10481 0.00000
|
|
63 5PY -0.11369 -0.18864 0.00000 0.00000 -0.09940
|
|
64 5PZ 0.13925 0.08794 0.00000 0.00000 -0.14332
|
|
65 5 H 1S -0.00643 0.00534 0.00000 0.00000 -0.01445
|
|
66 2S 0.59176 -1.10343 0.00000 0.00000 -0.26699
|
|
67 3S 2.64982 -6.38272 0.00000 0.00000 -0.48916
|
|
68 4PX 0.00000 0.00000 -0.01698 0.00759 0.00000
|
|
69 4PY 0.00015 0.00267 0.00000 0.00000 0.00156
|
|
70 4PZ -0.00268 0.00200 0.00000 0.00000 -0.01318
|
|
71 5PX 0.00000 0.00000 0.03715 -0.10481 0.00000
|
|
72 5PY -0.11369 0.18864 0.00000 0.00000 0.09940
|
|
73 5PZ 0.13925 -0.08794 0.00000 0.00000 0.14332
|
|
74 6 H 1S 0.00643 -0.00534 0.00000 0.00000 -0.01445
|
|
75 2S -0.59176 1.10343 0.00000 0.00000 -0.26699
|
|
76 3S -2.64982 6.38272 0.00000 0.00000 -0.48916
|
|
77 4PX 0.00000 0.00000 -0.01698 0.00759 0.00000
|
|
78 4PY 0.00015 0.00267 0.00000 0.00000 -0.00156
|
|
79 4PZ 0.00268 -0.00200 0.00000 0.00000 -0.01318
|
|
80 5PX 0.00000 0.00000 0.03715 -0.10481 0.00000
|
|
81 5PY -0.11369 0.18864 0.00000 0.00000 -0.09940
|
|
82 5PZ -0.13925 0.08794 0.00000 0.00000 0.14332
|
|
16 17 18 19 20
|
|
(B1U)--V (B2U)--V (AG)--V (B3G)--V (B2G)--V
|
|
Eigenvalues -- 0.14676 0.17749 0.17858 0.20662 0.20992
|
|
1 1 C 1S -0.02920 0.00000 0.01942 0.00000 0.00000
|
|
2 2S 0.02698 0.00000 -0.16203 0.00000 0.00000
|
|
3 3S 1.03679 0.00000 1.70820 0.00000 0.00000
|
|
4 4S 24.36961 0.00000 4.80870 0.00000 0.00000
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 -0.32329
|
|
6 5PY 0.00000 0.13549 0.00000 -0.12119 0.00000
|
|
7 5PZ 0.01938 0.00000 -0.06094 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 -0.23796
|
|
9 6PY 0.00000 -1.11595 0.00000 0.67086 0.00000
|
|
10 6PZ -1.06713 0.00000 0.60805 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 1.83458
|
|
12 7PY 0.00000 -2.83756 0.00000 9.80879 0.00000
|
|
13 7PZ -10.80282 0.00000 0.68157 0.00000 0.00000
|
|
14 8D 0 0.00663 0.00000 -0.01829 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.02066
|
|
16 8D-1 0.00000 -0.01569 0.00000 -0.01571 0.00000
|
|
17 8D+2 0.00483 0.00000 0.01916 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.09498 0.00000 -0.01655 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.12172
|
|
21 9D-1 0.00000 -0.24212 0.00000 0.83723 0.00000
|
|
22 9D+2 -0.13908 0.00000 -0.26872 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 2 C 1S 0.02920 0.00000 0.01942 0.00000 0.00000
|
|
25 2S -0.02698 0.00000 -0.16203 0.00000 0.00000
|
|
26 3S -1.03679 0.00000 1.70820 0.00000 0.00000
|
|
27 4S -24.36961 0.00000 4.80870 0.00000 0.00000
|
|
28 5PX 0.00000 0.00000 0.00000 0.00000 0.32329
|
|
29 5PY 0.00000 0.13549 0.00000 0.12119 0.00000
|
|
30 5PZ 0.01938 0.00000 0.06094 0.00000 0.00000
|
|
31 6PX 0.00000 0.00000 0.00000 0.00000 0.23796
|
|
32 6PY 0.00000 -1.11595 0.00000 -0.67086 0.00000
|
|
33 6PZ -1.06713 0.00000 -0.60805 0.00000 0.00000
|
|
34 7PX 0.00000 0.00000 0.00000 0.00000 -1.83458
|
|
35 7PY 0.00000 -2.83756 0.00000 -9.80879 0.00000
|
|
36 7PZ -10.80282 0.00000 -0.68157 0.00000 0.00000
|
|
37 8D 0 -0.00663 0.00000 -0.01829 0.00000 0.00000
|
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 -0.02066
|
|
39 8D-1 0.00000 0.01569 0.00000 -0.01571 0.00000
|
|
40 8D+2 -0.00483 0.00000 0.01916 0.00000 0.00000
|
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 9D 0 -0.09498 0.00000 -0.01655 0.00000 0.00000
|
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 -0.12172
|
|
44 9D-1 0.00000 0.24212 0.00000 0.83723 0.00000
|
|
45 9D+2 0.13908 0.00000 -0.26872 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 3 H 1S 0.01306 0.03603 -0.04287 -0.05869 0.00000
|
|
48 2S -0.03779 2.28438 -2.21718 -2.96708 0.00000
|
|
49 3S 5.05496 3.57781 -1.27751 -7.72945 0.00000
|
|
50 4PX 0.00000 0.00000 0.00000 0.00000 -0.00454
|
|
51 4PY -0.00132 -0.01672 0.01455 0.01447 0.00000
|
|
52 4PZ -0.00652 -0.00431 0.00430 0.00480 0.00000
|
|
53 5PX 0.00000 0.00000 0.00000 0.00000 -0.22905
|
|
54 5PY -0.15972 -0.46594 0.42363 0.53263 0.00000
|
|
55 5PZ 0.11881 -0.39115 0.33730 0.20093 0.00000
|
|
56 4 H 1S 0.01306 -0.03603 -0.04287 0.05869 0.00000
|
|
57 2S -0.03779 -2.28438 -2.21718 2.96708 0.00000
|
|
58 3S 5.05496 -3.57781 -1.27751 7.72945 0.00000
|
|
59 4PX 0.00000 0.00000 0.00000 0.00000 -0.00454
|
|
60 4PY 0.00132 -0.01672 -0.01455 0.01447 0.00000
|
|
61 4PZ -0.00652 0.00431 0.00430 -0.00480 0.00000
|
|
62 5PX 0.00000 0.00000 0.00000 0.00000 -0.22905
|
|
63 5PY 0.15972 -0.46594 -0.42363 0.53263 0.00000
|
|
64 5PZ 0.11881 0.39115 0.33730 -0.20093 0.00000
|
|
65 5 H 1S -0.01306 0.03603 -0.04287 0.05869 0.00000
|
|
66 2S 0.03779 2.28438 -2.21718 2.96708 0.00000
|
|
67 3S -5.05496 3.57781 -1.27751 7.72945 0.00000
|
|
68 4PX 0.00000 0.00000 0.00000 0.00000 0.00454
|
|
69 4PY 0.00132 -0.01672 0.01455 -0.01447 0.00000
|
|
70 4PZ -0.00652 0.00431 -0.00430 0.00480 0.00000
|
|
71 5PX 0.00000 0.00000 0.00000 0.00000 0.22905
|
|
72 5PY 0.15972 -0.46594 0.42363 -0.53263 0.00000
|
|
73 5PZ 0.11881 0.39115 -0.33730 0.20093 0.00000
|
|
74 6 H 1S -0.01306 -0.03603 -0.04287 -0.05869 0.00000
|
|
75 2S 0.03779 -2.28438 -2.21718 -2.96708 0.00000
|
|
76 3S -5.05496 -3.57781 -1.27751 -7.72945 0.00000
|
|
77 4PX 0.00000 0.00000 0.00000 0.00000 0.00454
|
|
78 4PY -0.00132 -0.01672 -0.01455 -0.01447 0.00000
|
|
79 4PZ -0.00652 -0.00431 -0.00430 -0.00480 0.00000
|
|
80 5PX 0.00000 0.00000 0.00000 0.00000 0.22905
|
|
81 5PY -0.15972 -0.46594 -0.42363 -0.53263 0.00000
|
|
82 5PZ 0.11881 -0.39115 -0.33730 -0.20093 0.00000
|
|
21 22 23 24 25
|
|
(B1U)--V (AG)--V (B2U)--V (B1G)--V (B1U)--V
|
|
Eigenvalues -- 0.22420 0.25241 0.29267 0.32770 0.32896
|
|
1 1 C 1S 0.02484 -0.03451 0.00000 0.00000 -0.02821
|
|
2 2S -0.16282 0.08856 0.00000 0.00000 0.19052
|
|
3 3S 0.79998 1.22704 0.00000 0.00000 -5.27906
|
|
4 4S 34.39677 0.34568 0.00000 0.00000 17.71555
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 -0.15595 0.00000 0.00000
|
|
7 5PZ -0.06590 0.08955 0.00000 0.00000 0.05733
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 -0.80119 0.00000 0.00000
|
|
10 6PZ 2.33158 0.16883 0.00000 0.00000 6.07438
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 -0.78793 0.00000 0.00000
|
|
13 7PZ -8.84419 -0.52696 0.00000 0.00000 -3.65630
|
|
14 8D 0 -0.01584 0.02101 0.00000 0.00000 -0.03911
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.06118 0.00000 0.00000
|
|
17 8D+2 0.01250 0.03899 0.00000 0.00000 0.04838
|
|
18 8D-2 0.00000 0.00000 0.00000 0.03405 0.00000
|
|
19 9D 0 -0.34991 -0.66627 0.00000 0.00000 -1.59174
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 -0.41146 0.00000 0.00000
|
|
22 9D+2 -0.55647 -0.29867 0.00000 0.00000 -0.90854
|
|
23 9D-2 0.00000 0.00000 0.00000 -0.08206 0.00000
|
|
24 2 C 1S -0.02484 -0.03451 0.00000 0.00000 0.02821
|
|
25 2S 0.16282 0.08856 0.00000 0.00000 -0.19052
|
|
26 3S -0.79998 1.22704 0.00000 0.00000 5.27906
|
|
27 4S -34.39677 0.34568 0.00000 0.00000 -17.71555
|
|
28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 5PY 0.00000 0.00000 -0.15595 0.00000 0.00000
|
|
30 5PZ -0.06590 -0.08955 0.00000 0.00000 0.05733
|
|
31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 6PY 0.00000 0.00000 -0.80119 0.00000 0.00000
|
|
33 6PZ 2.33158 -0.16883 0.00000 0.00000 6.07438
|
|
34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 7PY 0.00000 0.00000 -0.78793 0.00000 0.00000
|
|
36 7PZ -8.84419 0.52696 0.00000 0.00000 -3.65630
|
|
37 8D 0 0.01584 0.02101 0.00000 0.00000 0.03911
|
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 8D-1 0.00000 0.00000 -0.06118 0.00000 0.00000
|
|
40 8D+2 -0.01250 0.03899 0.00000 0.00000 -0.04838
|
|
41 8D-2 0.00000 0.00000 0.00000 0.03405 0.00000
|
|
42 9D 0 0.34991 -0.66627 0.00000 0.00000 1.59174
|
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 9D-1 0.00000 0.00000 0.41146 0.00000 0.00000
|
|
45 9D+2 0.55647 -0.29867 0.00000 0.00000 0.90854
|
|
46 9D-2 0.00000 0.00000 0.00000 -0.08206 0.00000
|
|
47 3 H 1S -0.02343 -0.07775 0.13769 0.00000 -0.12687
|
|
48 2S -3.67794 -1.19410 1.59309 0.00000 -4.24324
|
|
49 3S 1.39194 0.16708 0.48809 0.00000 0.50226
|
|
50 4PX 0.00000 0.00000 0.00000 -0.01466 0.00000
|
|
51 4PY 0.01171 -0.00314 0.00190 0.00000 -0.01788
|
|
52 4PZ 0.00621 0.00623 0.00708 0.00000 -0.00222
|
|
53 5PX 0.00000 0.00000 0.00000 0.67451 0.00000
|
|
54 5PY 0.72132 -0.45851 -0.07521 0.00000 -0.01289
|
|
55 5PZ 0.47881 0.50905 0.38928 0.00000 0.37216
|
|
56 4 H 1S -0.02343 -0.07775 -0.13769 0.00000 -0.12687
|
|
57 2S -3.67794 -1.19410 -1.59309 0.00000 -4.24324
|
|
58 3S 1.39194 0.16708 -0.48809 0.00000 0.50226
|
|
59 4PX 0.00000 0.00000 0.00000 0.01466 0.00000
|
|
60 4PY -0.01171 0.00314 0.00190 0.00000 0.01788
|
|
61 4PZ 0.00621 0.00623 -0.00708 0.00000 -0.00222
|
|
62 5PX 0.00000 0.00000 0.00000 -0.67451 0.00000
|
|
63 5PY -0.72132 0.45851 -0.07521 0.00000 0.01289
|
|
64 5PZ 0.47881 0.50905 -0.38928 0.00000 0.37216
|
|
65 5 H 1S 0.02343 -0.07775 0.13769 0.00000 0.12687
|
|
66 2S 3.67794 -1.19410 1.59309 0.00000 4.24324
|
|
67 3S -1.39194 0.16708 0.48809 0.00000 -0.50226
|
|
68 4PX 0.00000 0.00000 0.00000 -0.01466 0.00000
|
|
69 4PY -0.01171 -0.00314 0.00190 0.00000 0.01788
|
|
70 4PZ 0.00621 -0.00623 -0.00708 0.00000 -0.00222
|
|
71 5PX 0.00000 0.00000 0.00000 0.67451 0.00000
|
|
72 5PY -0.72132 -0.45851 -0.07521 0.00000 0.01289
|
|
73 5PZ 0.47881 -0.50905 -0.38928 0.00000 0.37216
|
|
74 6 H 1S 0.02343 -0.07775 -0.13769 0.00000 0.12687
|
|
75 2S 3.67794 -1.19410 -1.59309 0.00000 4.24324
|
|
76 3S -1.39194 0.16708 -0.48809 0.00000 -0.50226
|
|
77 4PX 0.00000 0.00000 0.00000 0.01466 0.00000
|
|
78 4PY 0.01171 0.00314 0.00190 0.00000 -0.01788
|
|
79 4PZ 0.00621 -0.00623 0.00708 0.00000 -0.00222
|
|
80 5PX 0.00000 0.00000 0.00000 -0.67451 0.00000
|
|
81 5PY 0.72132 0.45851 -0.07521 0.00000 -0.01289
|
|
82 5PZ 0.47881 -0.50905 0.38928 0.00000 0.37216
|
|
26 27 28 29 30
|
|
(AU)--V (AG)--V (B1U)--V (B3U)--V (B3G)--V
|
|
Eigenvalues -- 0.40321 0.40665 0.41332 0.43845 0.45086
|
|
1 1 C 1S 0.00000 -0.00497 0.03100 0.00000 0.00000
|
|
2 2S 0.00000 -0.00529 -0.13954 0.00000 0.00000
|
|
3 3S 0.00000 -0.13354 1.94543 0.00000 0.00000
|
|
4 4S 0.00000 1.00915 10.44368 0.00000 0.00000
|
|
5 5PX 0.00000 0.00000 0.00000 -0.12087 0.00000
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.20987
|
|
7 5PZ 0.00000 0.17144 0.07839 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 -0.86308 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 -1.50348
|
|
10 6PZ 0.00000 0.77623 -5.51518 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 -0.40903 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 7.93080
|
|
13 7PZ 0.00000 1.70298 -5.65631 0.00000 0.00000
|
|
14 8D 0 0.00000 -0.03935 0.10355 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.03162 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 -0.05292
|
|
17 8D+2 0.00000 -0.03442 0.02530 0.00000 0.00000
|
|
18 8D-2 0.05415 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.22417 0.64341 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 -0.13356 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 3.43415
|
|
22 9D+2 0.00000 0.29747 -0.04301 0.00000 0.00000
|
|
23 9D-2 -1.03145 0.00000 0.00000 0.00000 0.00000
|
|
24 2 C 1S 0.00000 -0.00497 -0.03100 0.00000 0.00000
|
|
25 2S 0.00000 -0.00529 0.13954 0.00000 0.00000
|
|
26 3S 0.00000 -0.13354 -1.94543 0.00000 0.00000
|
|
27 4S 0.00000 1.00915 -10.44368 0.00000 0.00000
|
|
28 5PX 0.00000 0.00000 0.00000 -0.12087 0.00000
|
|
29 5PY 0.00000 0.00000 0.00000 0.00000 -0.20987
|
|
30 5PZ 0.00000 -0.17144 0.07839 0.00000 0.00000
|
|
31 6PX 0.00000 0.00000 0.00000 -0.86308 0.00000
|
|
32 6PY 0.00000 0.00000 0.00000 0.00000 1.50348
|
|
33 6PZ 0.00000 -0.77623 -5.51518 0.00000 0.00000
|
|
34 7PX 0.00000 0.00000 0.00000 -0.40903 0.00000
|
|
35 7PY 0.00000 0.00000 0.00000 0.00000 -7.93080
|
|
36 7PZ 0.00000 -1.70298 -5.65631 0.00000 0.00000
|
|
37 8D 0 0.00000 -0.03935 -0.10355 0.00000 0.00000
|
|
38 8D+1 0.00000 0.00000 0.00000 -0.03162 0.00000
|
|
39 8D-1 0.00000 0.00000 0.00000 0.00000 -0.05292
|
|
40 8D+2 0.00000 -0.03442 -0.02530 0.00000 0.00000
|
|
41 8D-2 -0.05415 0.00000 0.00000 0.00000 0.00000
|
|
42 9D 0 0.00000 0.22417 -0.64341 0.00000 0.00000
|
|
43 9D+1 0.00000 0.00000 0.00000 0.13356 0.00000
|
|
44 9D-1 0.00000 0.00000 0.00000 0.00000 3.43415
|
|
45 9D+2 0.00000 0.29747 0.04301 0.00000 0.00000
|
|
46 9D-2 1.03145 0.00000 0.00000 0.00000 0.00000
|
|
47 3 H 1S 0.00000 0.00286 -0.01922 0.00000 -0.04169
|
|
48 2S 0.00000 -0.23142 2.92044 0.00000 -4.80252
|
|
49 3S 0.00000 -0.24675 2.65032 0.00000 -4.76176
|
|
50 4PX -0.00233 0.00000 0.00000 -0.01772 0.00000
|
|
51 4PY 0.00000 0.01331 -0.00512 0.00000 -0.00915
|
|
52 4PZ 0.00000 0.01457 0.01186 0.00000 -0.03976
|
|
53 5PX 1.33163 0.00000 0.00000 0.97741 0.00000
|
|
54 5PY 0.00000 0.22650 -1.27760 0.00000 0.76699
|
|
55 5PZ 0.00000 -0.97329 0.27504 0.00000 -1.00331
|
|
56 4 H 1S 0.00000 0.00286 -0.01922 0.00000 0.04169
|
|
57 2S 0.00000 -0.23142 2.92044 0.00000 4.80252
|
|
58 3S 0.00000 -0.24675 2.65032 0.00000 4.76176
|
|
59 4PX 0.00233 0.00000 0.00000 -0.01772 0.00000
|
|
60 4PY 0.00000 -0.01331 0.00512 0.00000 -0.00915
|
|
61 4PZ 0.00000 0.01457 0.01186 0.00000 0.03976
|
|
62 5PX -1.33163 0.00000 0.00000 0.97741 0.00000
|
|
63 5PY 0.00000 -0.22650 1.27760 0.00000 0.76699
|
|
64 5PZ 0.00000 -0.97329 0.27504 0.00000 1.00331
|
|
65 5 H 1S 0.00000 0.00286 0.01922 0.00000 0.04169
|
|
66 2S 0.00000 -0.23142 -2.92044 0.00000 4.80252
|
|
67 3S 0.00000 -0.24675 -2.65032 0.00000 4.76176
|
|
68 4PX 0.00233 0.00000 0.00000 -0.01772 0.00000
|
|
69 4PY 0.00000 0.01331 0.00512 0.00000 0.00915
|
|
70 4PZ 0.00000 -0.01457 0.01186 0.00000 -0.03976
|
|
71 5PX -1.33163 0.00000 0.00000 0.97741 0.00000
|
|
72 5PY 0.00000 0.22650 1.27760 0.00000 -0.76699
|
|
73 5PZ 0.00000 0.97329 0.27504 0.00000 -1.00331
|
|
74 6 H 1S 0.00000 0.00286 0.01922 0.00000 -0.04169
|
|
75 2S 0.00000 -0.23142 -2.92044 0.00000 -4.80252
|
|
76 3S 0.00000 -0.24675 -2.65032 0.00000 -4.76176
|
|
77 4PX -0.00233 0.00000 0.00000 -0.01772 0.00000
|
|
78 4PY 0.00000 -0.01331 -0.00512 0.00000 0.00915
|
|
79 4PZ 0.00000 -0.01457 0.01186 0.00000 0.03976
|
|
80 5PX 1.33163 0.00000 0.00000 0.97741 0.00000
|
|
81 5PY 0.00000 -0.22650 -1.27760 0.00000 -0.76699
|
|
82 5PZ 0.00000 0.97329 0.27504 0.00000 1.00331
|
|
31 32 33 34 35
|
|
(B2U)--V (AG)--V (B3G)--V (B2G)--V (B2U)--V
|
|
Eigenvalues -- 0.47240 0.53253 0.54120 0.54804 0.55925
|
|
1 1 C 1S 0.00000 -0.08449 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 -0.05639 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 5.38060 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 4.79148 0.00000 0.00000 0.00000
|
|
5 5PX 0.00000 0.00000 0.00000 0.26684 0.00000
|
|
6 5PY -0.15098 0.00000 0.14375 0.00000 0.01445
|
|
7 5PZ 0.00000 0.01263 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 1.74210 0.00000
|
|
9 6PY -2.10776 0.00000 3.26134 0.00000 -4.82087
|
|
10 6PZ 0.00000 1.64946 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 1.36524 0.00000
|
|
12 7PY -2.26801 0.00000 3.02108 0.00000 -1.13971
|
|
13 7PZ 0.00000 0.61803 0.00000 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00434 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 -0.00021 0.00000
|
|
16 8D-1 -0.04075 0.00000 0.07267 0.00000 -0.03037
|
|
17 8D+2 0.00000 -0.01465 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.10072 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.18393 0.00000
|
|
21 9D-1 -0.19585 0.00000 -2.34326 0.00000 -1.41918
|
|
22 9D+2 0.00000 -0.83938 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 2 C 1S 0.00000 -0.08449 0.00000 0.00000 0.00000
|
|
25 2S 0.00000 -0.05639 0.00000 0.00000 0.00000
|
|
26 3S 0.00000 5.38060 0.00000 0.00000 0.00000
|
|
27 4S 0.00000 4.79148 0.00000 0.00000 0.00000
|
|
28 5PX 0.00000 0.00000 0.00000 -0.26684 0.00000
|
|
29 5PY -0.15098 0.00000 -0.14375 0.00000 0.01445
|
|
30 5PZ 0.00000 -0.01263 0.00000 0.00000 0.00000
|
|
31 6PX 0.00000 0.00000 0.00000 -1.74210 0.00000
|
|
32 6PY -2.10776 0.00000 -3.26134 0.00000 -4.82087
|
|
33 6PZ 0.00000 -1.64946 0.00000 0.00000 0.00000
|
|
34 7PX 0.00000 0.00000 0.00000 -1.36524 0.00000
|
|
35 7PY -2.26801 0.00000 -3.02108 0.00000 -1.13971
|
|
36 7PZ 0.00000 -0.61803 0.00000 0.00000 0.00000
|
|
37 8D 0 0.00000 0.00434 0.00000 0.00000 0.00000
|
|
38 8D+1 0.00000 0.00000 0.00000 -0.00021 0.00000
|
|
39 8D-1 0.04075 0.00000 0.07267 0.00000 0.03037
|
|
40 8D+2 0.00000 -0.01465 0.00000 0.00000 0.00000
|
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 9D 0 0.00000 0.10072 0.00000 0.00000 0.00000
|
|
43 9D+1 0.00000 0.00000 0.00000 0.18393 0.00000
|
|
44 9D-1 0.19585 0.00000 -2.34326 0.00000 1.41918
|
|
45 9D+2 0.00000 -0.83938 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 3 H 1S -0.01654 0.05831 0.00915 0.00000 -0.07929
|
|
48 2S 3.14059 -4.68722 0.63278 0.00000 8.09008
|
|
49 3S 2.23801 -0.91819 -2.16949 0.00000 1.01876
|
|
50 4PX 0.00000 0.00000 0.00000 0.03058 0.00000
|
|
51 4PY -0.02294 0.00983 0.03324 0.00000 0.01327
|
|
52 4PZ -0.00053 0.00307 0.02358 0.00000 -0.02301
|
|
53 5PX 0.00000 0.00000 0.00000 -1.26695 0.00000
|
|
54 5PY 0.05939 0.96618 -1.35561 0.00000 -2.82466
|
|
55 5PZ -1.00971 0.64436 1.08007 0.00000 -0.75070
|
|
56 4 H 1S 0.01654 0.05831 -0.00915 0.00000 0.07929
|
|
57 2S -3.14059 -4.68722 -0.63278 0.00000 -8.09008
|
|
58 3S -2.23801 -0.91819 2.16949 0.00000 -1.01876
|
|
59 4PX 0.00000 0.00000 0.00000 0.03058 0.00000
|
|
60 4PY -0.02294 -0.00983 0.03324 0.00000 0.01327
|
|
61 4PZ 0.00053 0.00307 -0.02358 0.00000 0.02301
|
|
62 5PX 0.00000 0.00000 0.00000 -1.26695 0.00000
|
|
63 5PY 0.05939 -0.96618 -1.35561 0.00000 -2.82466
|
|
64 5PZ 1.00971 0.64436 -1.08007 0.00000 0.75070
|
|
65 5 H 1S -0.01654 0.05831 -0.00915 0.00000 -0.07929
|
|
66 2S 3.14059 -4.68722 -0.63278 0.00000 8.09008
|
|
67 3S 2.23801 -0.91819 2.16949 0.00000 1.01876
|
|
68 4PX 0.00000 0.00000 0.00000 -0.03058 0.00000
|
|
69 4PY -0.02294 0.00983 -0.03324 0.00000 0.01327
|
|
70 4PZ 0.00053 -0.00307 0.02358 0.00000 0.02301
|
|
71 5PX 0.00000 0.00000 0.00000 1.26695 0.00000
|
|
72 5PY 0.05939 0.96618 1.35561 0.00000 -2.82466
|
|
73 5PZ 1.00971 -0.64436 1.08007 0.00000 0.75070
|
|
74 6 H 1S 0.01654 0.05831 0.00915 0.00000 0.07929
|
|
75 2S -3.14059 -4.68722 0.63278 0.00000 -8.09008
|
|
76 3S -2.23801 -0.91819 -2.16949 0.00000 -1.01876
|
|
77 4PX 0.00000 0.00000 0.00000 -0.03058 0.00000
|
|
78 4PY -0.02294 -0.00983 -0.03324 0.00000 0.01327
|
|
79 4PZ -0.00053 -0.00307 -0.02358 0.00000 -0.02301
|
|
80 5PX 0.00000 0.00000 0.00000 1.26695 0.00000
|
|
81 5PY 0.05939 -0.96618 1.35561 0.00000 -2.82466
|
|
82 5PZ -1.00971 -0.64436 -1.08007 0.00000 -0.75070
|
|
36 37 38 39 40
|
|
(AG)--V (B3U)--V (B2U)--V (B1U)--V (B3G)--V
|
|
Eigenvalues -- 0.60098 0.61182 0.61316 0.61758 0.63176
|
|
1 1 C 1S -0.03345 0.00000 0.00000 -0.06599 0.00000
|
|
2 2S -0.08748 0.00000 0.00000 -0.09882 0.00000
|
|
3 3S 7.02205 0.00000 0.00000 5.07243 0.00000
|
|
4 4S 0.64002 0.00000 0.00000 21.91444 0.00000
|
|
5 5PX 0.00000 0.05827 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 -0.20507 0.00000 -0.04865
|
|
7 5PZ 0.05216 0.00000 0.00000 0.16472 0.00000
|
|
8 6PX 0.00000 1.36435 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 -1.69192 0.00000 -8.51042
|
|
10 6PZ 1.36349 0.00000 0.00000 5.42945 0.00000
|
|
11 7PX 0.00000 0.12211 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 -0.34091 0.00000 -3.30841
|
|
13 7PZ 0.25184 0.00000 0.00000 -4.06748 0.00000
|
|
14 8D 0 0.01283 0.00000 0.00000 0.00554 0.00000
|
|
15 8D+1 0.00000 -0.03460 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.03346 0.00000 -0.01175
|
|
17 8D+2 -0.01445 0.00000 0.00000 -0.00191 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 -1.33658 0.00000 0.00000 -0.50440 0.00000
|
|
20 9D+1 0.00000 1.21242 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.94031 0.00000 -0.52988
|
|
22 9D+2 -0.04912 0.00000 0.00000 -1.14833 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 2 C 1S -0.03345 0.00000 0.00000 0.06599 0.00000
|
|
25 2S -0.08748 0.00000 0.00000 0.09882 0.00000
|
|
26 3S 7.02205 0.00000 0.00000 -5.07243 0.00000
|
|
27 4S 0.64002 0.00000 0.00000 -21.91444 0.00000
|
|
28 5PX 0.00000 0.05827 0.00000 0.00000 0.00000
|
|
29 5PY 0.00000 0.00000 -0.20507 0.00000 0.04865
|
|
30 5PZ -0.05216 0.00000 0.00000 0.16472 0.00000
|
|
31 6PX 0.00000 1.36435 0.00000 0.00000 0.00000
|
|
32 6PY 0.00000 0.00000 -1.69192 0.00000 8.51042
|
|
33 6PZ -1.36349 0.00000 0.00000 5.42945 0.00000
|
|
34 7PX 0.00000 0.12211 0.00000 0.00000 0.00000
|
|
35 7PY 0.00000 0.00000 -0.34091 0.00000 3.30841
|
|
36 7PZ -0.25184 0.00000 0.00000 -4.06748 0.00000
|
|
37 8D 0 0.01283 0.00000 0.00000 -0.00554 0.00000
|
|
38 8D+1 0.00000 0.03460 0.00000 0.00000 0.00000
|
|
39 8D-1 0.00000 0.00000 -0.03346 0.00000 -0.01175
|
|
40 8D+2 -0.01445 0.00000 0.00000 0.00191 0.00000
|
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 9D 0 -1.33658 0.00000 0.00000 0.50440 0.00000
|
|
43 9D+1 0.00000 -1.21242 0.00000 0.00000 0.00000
|
|
44 9D-1 0.00000 0.00000 -0.94031 0.00000 -0.52988
|
|
45 9D+2 -0.04912 0.00000 0.00000 1.14833 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 3 H 1S -0.01234 0.00000 0.15120 -0.01903 0.01537
|
|
48 2S -3.08742 0.00000 2.83946 -7.76697 12.48582
|
|
49 3S -0.16174 0.00000 0.62051 -0.00861 2.23240
|
|
50 4PX 0.00000 0.00386 0.00000 0.00000 0.00000
|
|
51 4PY -0.00450 0.00000 0.01646 -0.00413 0.00354
|
|
52 4PZ 0.00894 0.00000 0.02081 -0.00078 -0.01218
|
|
53 5PX 0.00000 -0.81527 0.00000 0.00000 0.00000
|
|
54 5PY 1.23773 0.00000 -1.46889 1.82460 -3.87574
|
|
55 5PZ 1.30368 0.00000 -1.43500 1.49090 -2.87293
|
|
56 4 H 1S -0.01234 0.00000 -0.15120 -0.01903 -0.01537
|
|
57 2S -3.08742 0.00000 -2.83946 -7.76697 -12.48582
|
|
58 3S -0.16174 0.00000 -0.62051 -0.00861 -2.23240
|
|
59 4PX 0.00000 0.00386 0.00000 0.00000 0.00000
|
|
60 4PY 0.00450 0.00000 0.01646 0.00413 0.00354
|
|
61 4PZ 0.00894 0.00000 -0.02081 -0.00078 0.01218
|
|
62 5PX 0.00000 -0.81527 0.00000 0.00000 0.00000
|
|
63 5PY -1.23773 0.00000 -1.46889 -1.82460 -3.87574
|
|
64 5PZ 1.30368 0.00000 1.43500 1.49090 2.87293
|
|
65 5 H 1S -0.01234 0.00000 0.15120 0.01903 -0.01537
|
|
66 2S -3.08742 0.00000 2.83946 7.76697 -12.48582
|
|
67 3S -0.16174 0.00000 0.62051 0.00861 -2.23240
|
|
68 4PX 0.00000 0.00386 0.00000 0.00000 0.00000
|
|
69 4PY -0.00450 0.00000 0.01646 0.00413 -0.00354
|
|
70 4PZ -0.00894 0.00000 -0.02081 -0.00078 -0.01218
|
|
71 5PX 0.00000 -0.81527 0.00000 0.00000 0.00000
|
|
72 5PY 1.23773 0.00000 -1.46889 -1.82460 3.87574
|
|
73 5PZ -1.30368 0.00000 1.43500 1.49090 -2.87293
|
|
74 6 H 1S -0.01234 0.00000 -0.15120 0.01903 0.01537
|
|
75 2S -3.08742 0.00000 -2.83946 7.76697 12.48582
|
|
76 3S -0.16174 0.00000 -0.62051 0.00861 2.23240
|
|
77 4PX 0.00000 0.00386 0.00000 0.00000 0.00000
|
|
78 4PY 0.00450 0.00000 0.01646 -0.00413 -0.00354
|
|
79 4PZ -0.00894 0.00000 0.02081 -0.00078 0.01218
|
|
80 5PX 0.00000 -0.81527 0.00000 0.00000 0.00000
|
|
81 5PY -1.23773 0.00000 -1.46889 1.82460 3.87574
|
|
82 5PZ -1.30368 0.00000 -1.43500 1.49090 2.87293
|
|
41 42 43 44 45
|
|
(AG)--V (B1G)--V (B1U)--V (B1U)--V (B2G)--V
|
|
Eigenvalues -- 0.64165 0.65141 0.69467 0.72957 0.73019
|
|
1 1 C 1S -0.06881 0.00000 0.10820 -0.06069 0.00000
|
|
2 2S 0.06773 0.00000 0.01009 0.13946 0.00000
|
|
3 3S -1.73685 0.00000 -13.87612 -1.52176 0.00000
|
|
4 4S 0.64419 0.00000 14.66225 8.84879 0.00000
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 -0.18201
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.11527 0.00000 -0.10229 -0.22635 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 -2.84463
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.57376 0.00000 11.54035 4.34304 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 -0.19626
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.68517 0.00000 -3.40277 -3.15493 0.00000
|
|
14 8D 0 -0.01071 0.00000 -0.04762 0.00420 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.08129
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.01997 0.00000 0.01414 0.02503 0.00000
|
|
18 8D-2 0.00000 -0.01721 0.00000 0.00000 0.00000
|
|
19 9D 0 2.38631 0.00000 -3.93729 -3.22582 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 3.41679
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 1.22483 0.00000 -2.62995 -0.91956 0.00000
|
|
23 9D-2 0.00000 1.34449 0.00000 0.00000 0.00000
|
|
24 2 C 1S -0.06881 0.00000 -0.10820 0.06069 0.00000
|
|
25 2S 0.06773 0.00000 -0.01009 -0.13946 0.00000
|
|
26 3S -1.73685 0.00000 13.87612 1.52176 0.00000
|
|
27 4S 0.64419 0.00000 -14.66225 -8.84879 0.00000
|
|
28 5PX 0.00000 0.00000 0.00000 0.00000 0.18201
|
|
29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 5PZ -0.11527 0.00000 -0.10229 -0.22635 0.00000
|
|
31 6PX 0.00000 0.00000 0.00000 0.00000 2.84463
|
|
32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 6PZ -0.57376 0.00000 11.54035 4.34304 0.00000
|
|
34 7PX 0.00000 0.00000 0.00000 0.00000 0.19626
|
|
35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 7PZ -0.68517 0.00000 -3.40277 -3.15493 0.00000
|
|
37 8D 0 -0.01071 0.00000 0.04762 -0.00420 0.00000
|
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 -0.08129
|
|
39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 8D+2 0.01997 0.00000 -0.01414 -0.02503 0.00000
|
|
41 8D-2 0.00000 -0.01721 0.00000 0.00000 0.00000
|
|
42 9D 0 2.38631 0.00000 3.93729 3.22582 0.00000
|
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 3.41679
|
|
44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 9D+2 1.22483 0.00000 2.62995 0.91956 0.00000
|
|
46 9D-2 0.00000 1.34449 0.00000 0.00000 0.00000
|
|
47 3 H 1S -0.14770 0.00000 0.18795 -0.06713 0.00000
|
|
48 2S 0.88735 0.00000 -5.61653 -4.64014 0.00000
|
|
49 3S -0.31079 0.00000 0.77786 1.03547 0.00000
|
|
50 4PX 0.00000 0.02533 0.00000 0.00000 -0.00830
|
|
51 4PY -0.02833 0.00000 0.00373 -0.01190 0.00000
|
|
52 4PZ -0.00668 0.00000 0.00615 -0.03923 0.00000
|
|
53 5PX 0.00000 -1.30237 0.00000 0.00000 -0.99671
|
|
54 5PY 1.06939 0.00000 -0.35364 0.35873 0.00000
|
|
55 5PZ -1.39092 0.00000 1.33951 2.90037 0.00000
|
|
56 4 H 1S -0.14770 0.00000 0.18795 -0.06713 0.00000
|
|
57 2S 0.88735 0.00000 -5.61653 -4.64014 0.00000
|
|
58 3S -0.31079 0.00000 0.77786 1.03547 0.00000
|
|
59 4PX 0.00000 -0.02533 0.00000 0.00000 -0.00830
|
|
60 4PY 0.02833 0.00000 -0.00373 0.01190 0.00000
|
|
61 4PZ -0.00668 0.00000 0.00615 -0.03923 0.00000
|
|
62 5PX 0.00000 1.30237 0.00000 0.00000 -0.99671
|
|
63 5PY -1.06939 0.00000 0.35364 -0.35873 0.00000
|
|
64 5PZ -1.39092 0.00000 1.33951 2.90037 0.00000
|
|
65 5 H 1S -0.14770 0.00000 -0.18795 0.06713 0.00000
|
|
66 2S 0.88735 0.00000 5.61653 4.64014 0.00000
|
|
67 3S -0.31079 0.00000 -0.77786 -1.03547 0.00000
|
|
68 4PX 0.00000 0.02533 0.00000 0.00000 0.00830
|
|
69 4PY -0.02833 0.00000 -0.00373 0.01190 0.00000
|
|
70 4PZ 0.00668 0.00000 0.00615 -0.03923 0.00000
|
|
71 5PX 0.00000 -1.30237 0.00000 0.00000 0.99671
|
|
72 5PY 1.06939 0.00000 0.35364 -0.35873 0.00000
|
|
73 5PZ 1.39092 0.00000 1.33951 2.90037 0.00000
|
|
74 6 H 1S -0.14770 0.00000 -0.18795 0.06713 0.00000
|
|
75 2S 0.88735 0.00000 5.61653 4.64014 0.00000
|
|
76 3S -0.31079 0.00000 -0.77786 -1.03547 0.00000
|
|
77 4PX 0.00000 -0.02533 0.00000 0.00000 0.00830
|
|
78 4PY 0.02833 0.00000 0.00373 -0.01190 0.00000
|
|
79 4PZ 0.00668 0.00000 0.00615 -0.03923 0.00000
|
|
80 5PX 0.00000 1.30237 0.00000 0.00000 0.99671
|
|
81 5PY -1.06939 0.00000 -0.35364 0.35873 0.00000
|
|
82 5PZ 1.39092 0.00000 1.33951 2.90037 0.00000
|
|
46 47 48 49 50
|
|
(B1U)--V (AU)--V (B3U)--V (B3G)--V (AG)--V
|
|
Eigenvalues -- 0.80165 0.84713 0.88222 0.88518 0.99300
|
|
1 1 C 1S 0.12485 0.00000 0.00000 0.00000 0.03701
|
|
2 2S 0.03228 0.00000 0.00000 0.00000 -0.06330
|
|
3 3S -13.48750 0.00000 0.00000 0.00000 1.40909
|
|
4 4S -7.57693 0.00000 0.00000 0.00000 0.50684
|
|
5 5PX 0.00000 0.00000 -0.71391 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 0.00000 -0.40186 0.00000
|
|
7 5PZ 0.19571 0.00000 0.00000 0.00000 -0.56516
|
|
8 6PX 0.00000 0.00000 1.37805 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 -4.89343 0.00000
|
|
10 6PZ 20.00852 0.00000 0.00000 0.00000 2.23070
|
|
11 7PX 0.00000 0.00000 -0.12430 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 5.38779 0.00000
|
|
13 7PZ 3.47315 0.00000 0.00000 0.00000 0.83656
|
|
14 8D 0 -0.01354 0.00000 0.00000 0.00000 0.04701
|
|
15 8D+1 0.00000 0.00000 0.08988 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 -0.04083 0.00000
|
|
17 8D+2 -0.00206 0.00000 0.00000 0.00000 -0.15337
|
|
18 8D-2 0.00000 -0.03667 0.00000 0.00000 0.00000
|
|
19 9D 0 -4.28028 0.00000 0.00000 0.00000 0.28638
|
|
20 9D+1 0.00000 0.00000 0.16970 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 7.35660 0.00000
|
|
22 9D+2 -0.18605 0.00000 0.00000 0.00000 0.56596
|
|
23 9D-2 0.00000 3.39085 0.00000 0.00000 0.00000
|
|
24 2 C 1S -0.12485 0.00000 0.00000 0.00000 0.03701
|
|
25 2S -0.03228 0.00000 0.00000 0.00000 -0.06330
|
|
26 3S 13.48750 0.00000 0.00000 0.00000 1.40909
|
|
27 4S 7.57693 0.00000 0.00000 0.00000 0.50684
|
|
28 5PX 0.00000 0.00000 -0.71391 0.00000 0.00000
|
|
29 5PY 0.00000 0.00000 0.00000 0.40186 0.00000
|
|
30 5PZ 0.19571 0.00000 0.00000 0.00000 0.56516
|
|
31 6PX 0.00000 0.00000 1.37805 0.00000 0.00000
|
|
32 6PY 0.00000 0.00000 0.00000 4.89343 0.00000
|
|
33 6PZ 20.00852 0.00000 0.00000 0.00000 -2.23070
|
|
34 7PX 0.00000 0.00000 -0.12430 0.00000 0.00000
|
|
35 7PY 0.00000 0.00000 0.00000 -5.38779 0.00000
|
|
36 7PZ 3.47315 0.00000 0.00000 0.00000 -0.83656
|
|
37 8D 0 0.01354 0.00000 0.00000 0.00000 0.04701
|
|
38 8D+1 0.00000 0.00000 -0.08988 0.00000 0.00000
|
|
39 8D-1 0.00000 0.00000 0.00000 -0.04083 0.00000
|
|
40 8D+2 0.00206 0.00000 0.00000 0.00000 -0.15337
|
|
41 8D-2 0.00000 0.03667 0.00000 0.00000 0.00000
|
|
42 9D 0 4.28028 0.00000 0.00000 0.00000 0.28638
|
|
43 9D+1 0.00000 0.00000 -0.16970 0.00000 0.00000
|
|
44 9D-1 0.00000 0.00000 0.00000 7.35660 0.00000
|
|
45 9D+2 0.18605 0.00000 0.00000 0.00000 0.56596
|
|
46 9D-2 0.00000 -3.39085 0.00000 0.00000 0.00000
|
|
47 3 H 1S -0.02050 0.00000 0.00000 0.11763 0.25583
|
|
48 2S -9.28024 0.00000 0.00000 -7.05434 -0.87684
|
|
49 3S -1.31496 0.00000 0.00000 -2.97805 -0.09597
|
|
50 4PX 0.00000 0.02463 -0.04540 0.00000 0.00000
|
|
51 4PY -0.01295 0.00000 0.00000 0.02531 0.12938
|
|
52 4PZ 0.00127 0.00000 0.00000 -0.00258 0.08337
|
|
53 5PX 0.00000 -1.88195 -0.48898 0.00000 0.00000
|
|
54 5PY 2.57770 0.00000 0.00000 1.40282 0.55057
|
|
55 5PZ 2.14225 0.00000 0.00000 -0.80448 -0.80496
|
|
56 4 H 1S -0.02050 0.00000 0.00000 -0.11763 0.25583
|
|
57 2S -9.28024 0.00000 0.00000 7.05434 -0.87684
|
|
58 3S -1.31496 0.00000 0.00000 2.97805 -0.09597
|
|
59 4PX 0.00000 -0.02463 -0.04540 0.00000 0.00000
|
|
60 4PY 0.01295 0.00000 0.00000 0.02531 -0.12938
|
|
61 4PZ 0.00127 0.00000 0.00000 0.00258 0.08337
|
|
62 5PX 0.00000 1.88195 -0.48898 0.00000 0.00000
|
|
63 5PY -2.57770 0.00000 0.00000 1.40282 -0.55057
|
|
64 5PZ 2.14225 0.00000 0.00000 0.80448 -0.80496
|
|
65 5 H 1S 0.02050 0.00000 0.00000 -0.11763 0.25583
|
|
66 2S 9.28024 0.00000 0.00000 7.05434 -0.87684
|
|
67 3S 1.31496 0.00000 0.00000 2.97805 -0.09597
|
|
68 4PX 0.00000 -0.02463 -0.04540 0.00000 0.00000
|
|
69 4PY 0.01295 0.00000 0.00000 -0.02531 0.12938
|
|
70 4PZ 0.00127 0.00000 0.00000 -0.00258 -0.08337
|
|
71 5PX 0.00000 1.88195 -0.48898 0.00000 0.00000
|
|
72 5PY -2.57770 0.00000 0.00000 -1.40282 0.55057
|
|
73 5PZ 2.14225 0.00000 0.00000 -0.80448 0.80496
|
|
74 6 H 1S 0.02050 0.00000 0.00000 0.11763 0.25583
|
|
75 2S 9.28024 0.00000 0.00000 -7.05434 -0.87684
|
|
76 3S 1.31496 0.00000 0.00000 -2.97805 -0.09597
|
|
77 4PX 0.00000 0.02463 -0.04540 0.00000 0.00000
|
|
78 4PY -0.01295 0.00000 0.00000 -0.02531 -0.12938
|
|
79 4PZ 0.00127 0.00000 0.00000 0.00258 -0.08337
|
|
80 5PX 0.00000 -1.88195 -0.48898 0.00000 0.00000
|
|
81 5PY 2.57770 0.00000 0.00000 -1.40282 -0.55057
|
|
82 5PZ 2.14225 0.00000 0.00000 0.80448 0.80496
|
|
51 52 53 54 55
|
|
(B2G)--V (B2U)--V (B1U)--V (B3G)--V (B2U)--V
|
|
Eigenvalues -- 1.08798 1.18369 1.23681 1.29022 1.45182
|
|
1 1 C 1S 0.00000 0.00000 -0.02369 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.05432 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 -2.00764 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 1.11704 0.00000 0.00000
|
|
5 5PX -0.75209 0.00000 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 0.66313 0.00000 -0.64464 0.18901
|
|
7 5PZ 0.00000 0.00000 -0.73977 0.00000 0.00000
|
|
8 6PX 4.25840 0.00000 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 -5.08398 0.00000 12.56467 -4.50949
|
|
10 6PZ 0.00000 0.00000 11.32189 0.00000 0.00000
|
|
11 7PX 0.11354 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 -1.47137 0.00000 1.52807 -0.48597
|
|
13 7PZ 0.00000 0.00000 1.33124 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00000 -0.39343 0.00000 0.00000
|
|
15 8D+1 -0.09247 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 -0.23087 0.00000 0.20823 0.47642
|
|
17 8D+2 0.00000 0.00000 -0.05707 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.02691 0.00000 0.00000
|
|
20 9D+1 -1.38830 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.31148 0.00000 -7.03276 -2.76698
|
|
22 9D+2 0.00000 0.00000 0.26560 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 2 C 1S 0.00000 0.00000 0.02369 0.00000 0.00000
|
|
25 2S 0.00000 0.00000 -0.05432 0.00000 0.00000
|
|
26 3S 0.00000 0.00000 2.00764 0.00000 0.00000
|
|
27 4S 0.00000 0.00000 -1.11704 0.00000 0.00000
|
|
28 5PX 0.75209 0.00000 0.00000 0.00000 0.00000
|
|
29 5PY 0.00000 0.66313 0.00000 0.64464 0.18901
|
|
30 5PZ 0.00000 0.00000 -0.73977 0.00000 0.00000
|
|
31 6PX -4.25840 0.00000 0.00000 0.00000 0.00000
|
|
32 6PY 0.00000 -5.08398 0.00000 -12.56467 -4.50949
|
|
33 6PZ 0.00000 0.00000 11.32189 0.00000 0.00000
|
|
34 7PX -0.11354 0.00000 0.00000 0.00000 0.00000
|
|
35 7PY 0.00000 -1.47137 0.00000 -1.52807 -0.48597
|
|
36 7PZ 0.00000 0.00000 1.33124 0.00000 0.00000
|
|
37 8D 0 0.00000 0.00000 0.39343 0.00000 0.00000
|
|
38 8D+1 -0.09247 0.00000 0.00000 0.00000 0.00000
|
|
39 8D-1 0.00000 0.23087 0.00000 0.20823 -0.47642
|
|
40 8D+2 0.00000 0.00000 0.05707 0.00000 0.00000
|
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 9D 0 0.00000 0.00000 -0.02691 0.00000 0.00000
|
|
43 9D+1 -1.38830 0.00000 0.00000 0.00000 0.00000
|
|
44 9D-1 0.00000 -0.31148 0.00000 -7.03276 2.76698
|
|
45 9D+2 0.00000 0.00000 -0.26560 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 3 H 1S 0.00000 -0.01015 -0.03482 0.13659 0.70271
|
|
48 2S 0.00000 6.62715 -6.26725 -1.54061 5.08471
|
|
49 3S 0.00000 1.33688 -0.95301 -1.18798 0.24543
|
|
50 4PX -0.04639 0.00000 0.00000 0.00000 0.00000
|
|
51 4PY 0.00000 -0.19247 0.09171 0.21557 0.01802
|
|
52 4PZ 0.00000 -0.07509 0.01690 0.10528 -0.00041
|
|
53 5PX -0.45311 0.00000 0.00000 0.00000 0.00000
|
|
54 5PY 0.00000 -1.47659 2.29711 -0.20856 -1.24074
|
|
55 5PZ 0.00000 -1.75929 0.11412 2.14854 0.16640
|
|
56 4 H 1S 0.00000 0.01015 -0.03482 -0.13659 -0.70271
|
|
57 2S 0.00000 -6.62715 -6.26725 1.54061 -5.08471
|
|
58 3S 0.00000 -1.33688 -0.95301 1.18798 -0.24543
|
|
59 4PX -0.04639 0.00000 0.00000 0.00000 0.00000
|
|
60 4PY 0.00000 -0.19247 -0.09171 0.21557 0.01802
|
|
61 4PZ 0.00000 0.07509 0.01690 -0.10528 0.00041
|
|
62 5PX -0.45311 0.00000 0.00000 0.00000 0.00000
|
|
63 5PY 0.00000 -1.47659 -2.29711 -0.20856 -1.24074
|
|
64 5PZ 0.00000 1.75929 0.11412 -2.14854 -0.16640
|
|
65 5 H 1S 0.00000 -0.01015 0.03482 -0.13659 0.70271
|
|
66 2S 0.00000 6.62715 6.26725 1.54061 5.08471
|
|
67 3S 0.00000 1.33688 0.95301 1.18798 0.24543
|
|
68 4PX 0.04639 0.00000 0.00000 0.00000 0.00000
|
|
69 4PY 0.00000 -0.19247 -0.09171 -0.21557 0.01802
|
|
70 4PZ 0.00000 0.07509 0.01690 0.10528 0.00041
|
|
71 5PX 0.45311 0.00000 0.00000 0.00000 0.00000
|
|
72 5PY 0.00000 -1.47659 -2.29711 0.20856 -1.24074
|
|
73 5PZ 0.00000 1.75929 0.11412 2.14854 -0.16640
|
|
74 6 H 1S 0.00000 0.01015 0.03482 0.13659 -0.70271
|
|
75 2S 0.00000 -6.62715 6.26725 -1.54061 -5.08471
|
|
76 3S 0.00000 -1.33688 0.95301 -1.18798 -0.24543
|
|
77 4PX 0.04639 0.00000 0.00000 0.00000 0.00000
|
|
78 4PY 0.00000 -0.19247 0.09171 -0.21557 0.01802
|
|
79 4PZ 0.00000 -0.07509 0.01690 -0.10528 -0.00041
|
|
80 5PX 0.45311 0.00000 0.00000 0.00000 0.00000
|
|
81 5PY 0.00000 -1.47659 2.29711 0.20856 -1.24074
|
|
82 5PZ 0.00000 -1.75929 0.11412 -2.14854 0.16640
|
|
56 57 58 59 60
|
|
(AG)--V (B3U)--V (B1G)--V (B1U)--V (AG)--V
|
|
Eigenvalues -- 1.45307 1.51458 1.52042 1.62642 1.69189
|
|
1 1 C 1S 0.00715 0.00000 0.00000 0.02289 -0.09304
|
|
2 2S 0.36212 0.00000 0.00000 0.28109 -1.24989
|
|
3 3S 6.46570 0.00000 0.00000 -18.02663 6.87567
|
|
4 4S 0.19868 0.00000 0.00000 13.65337 3.05407
|
|
5 5PX 0.00000 0.14382 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ -0.30952 0.00000 0.00000 -0.06350 -0.10450
|
|
8 6PX 0.00000 -0.37567 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 2.59945 0.00000 0.00000 18.68268 1.89582
|
|
11 7PX 0.00000 0.07151 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ -0.12079 0.00000 0.00000 -2.54215 0.38506
|
|
14 8D 0 0.24022 0.00000 0.00000 -0.03410 -0.28555
|
|
15 8D+1 0.00000 0.59654 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.21801 0.00000 0.00000 0.53842 0.45774
|
|
18 8D-2 0.00000 0.00000 -0.56581 0.00000 0.00000
|
|
19 9D 0 -3.14348 0.00000 0.00000 -5.33325 0.33202
|
|
20 9D+1 0.00000 -0.54205 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 -1.53403 0.00000 0.00000 -4.09568 -0.78402
|
|
23 9D-2 0.00000 0.00000 0.61195 0.00000 0.00000
|
|
24 2 C 1S 0.00715 0.00000 0.00000 -0.02289 -0.09304
|
|
25 2S 0.36212 0.00000 0.00000 -0.28109 -1.24989
|
|
26 3S 6.46570 0.00000 0.00000 18.02663 6.87567
|
|
27 4S 0.19868 0.00000 0.00000 -13.65337 3.05407
|
|
28 5PX 0.00000 0.14382 0.00000 0.00000 0.00000
|
|
29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 5PZ 0.30952 0.00000 0.00000 -0.06350 0.10450
|
|
31 6PX 0.00000 -0.37567 0.00000 0.00000 0.00000
|
|
32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 6PZ -2.59945 0.00000 0.00000 18.68268 -1.89582
|
|
34 7PX 0.00000 0.07151 0.00000 0.00000 0.00000
|
|
35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 7PZ 0.12079 0.00000 0.00000 -2.54215 -0.38506
|
|
37 8D 0 0.24022 0.00000 0.00000 0.03410 -0.28555
|
|
38 8D+1 0.00000 -0.59654 0.00000 0.00000 0.00000
|
|
39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 8D+2 0.21801 0.00000 0.00000 -0.53842 0.45774
|
|
41 8D-2 0.00000 0.00000 -0.56581 0.00000 0.00000
|
|
42 9D 0 -3.14348 0.00000 0.00000 5.33325 0.33202
|
|
43 9D+1 0.00000 0.54205 0.00000 0.00000 0.00000
|
|
44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 9D+2 -1.53403 0.00000 0.00000 4.09568 -0.78402
|
|
46 9D-2 0.00000 0.00000 0.61195 0.00000 0.00000
|
|
47 3 H 1S -0.73603 0.00000 0.00000 -0.86778 -0.14741
|
|
48 2S -2.77483 0.00000 0.00000 -8.44360 -4.23719
|
|
49 3S 0.05587 0.00000 0.00000 0.26995 -0.52850
|
|
50 4PX 0.00000 0.21305 -0.27186 0.00000 0.00000
|
|
51 4PY -0.08881 0.00000 0.00000 -0.13097 0.11160
|
|
52 4PZ -0.00273 0.00000 0.00000 -0.02367 0.07160
|
|
53 5PX 0.00000 0.03018 -0.24298 0.00000 0.00000
|
|
54 5PY -0.14058 0.00000 0.00000 0.45436 0.95423
|
|
55 5PZ 1.41640 0.00000 0.00000 1.82476 0.49502
|
|
56 4 H 1S -0.73603 0.00000 0.00000 -0.86778 -0.14741
|
|
57 2S -2.77483 0.00000 0.00000 -8.44360 -4.23719
|
|
58 3S 0.05587 0.00000 0.00000 0.26995 -0.52850
|
|
59 4PX 0.00000 0.21305 0.27186 0.00000 0.00000
|
|
60 4PY 0.08881 0.00000 0.00000 0.13097 -0.11160
|
|
61 4PZ -0.00273 0.00000 0.00000 -0.02367 0.07160
|
|
62 5PX 0.00000 0.03018 0.24298 0.00000 0.00000
|
|
63 5PY 0.14058 0.00000 0.00000 -0.45436 -0.95423
|
|
64 5PZ 1.41640 0.00000 0.00000 1.82476 0.49502
|
|
65 5 H 1S -0.73603 0.00000 0.00000 0.86778 -0.14741
|
|
66 2S -2.77483 0.00000 0.00000 8.44360 -4.23719
|
|
67 3S 0.05587 0.00000 0.00000 -0.26995 -0.52850
|
|
68 4PX 0.00000 0.21305 -0.27186 0.00000 0.00000
|
|
69 4PY -0.08881 0.00000 0.00000 0.13097 0.11160
|
|
70 4PZ 0.00273 0.00000 0.00000 -0.02367 -0.07160
|
|
71 5PX 0.00000 0.03018 -0.24298 0.00000 0.00000
|
|
72 5PY -0.14058 0.00000 0.00000 -0.45436 0.95423
|
|
73 5PZ -1.41640 0.00000 0.00000 1.82476 -0.49502
|
|
74 6 H 1S -0.73603 0.00000 0.00000 0.86778 -0.14741
|
|
75 2S -2.77483 0.00000 0.00000 8.44360 -4.23719
|
|
76 3S 0.05587 0.00000 0.00000 -0.26995 -0.52850
|
|
77 4PX 0.00000 0.21305 0.27186 0.00000 0.00000
|
|
78 4PY 0.08881 0.00000 0.00000 -0.13097 -0.11160
|
|
79 4PZ 0.00273 0.00000 0.00000 -0.02367 -0.07160
|
|
80 5PX 0.00000 0.03018 0.24298 0.00000 0.00000
|
|
81 5PY 0.14058 0.00000 0.00000 0.45436 -0.95423
|
|
82 5PZ -1.41640 0.00000 0.00000 1.82476 -0.49502
|
|
61 62 63 64 65
|
|
(B3G)--V (AU)--V (AG)--V (B2G)--V (B2U)--V
|
|
Eigenvalues -- 1.76460 1.79063 1.84540 1.87945 1.95806
|
|
1 1 C 1S 0.00000 0.00000 -0.02503 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 -0.06590 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 3.44320 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.42597 0.00000 0.00000
|
|
5 5PX 0.00000 0.00000 0.00000 -0.31694 0.00000
|
|
6 5PY 0.12985 0.00000 0.00000 0.00000 0.16035
|
|
7 5PZ 0.00000 0.00000 -0.26917 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.25941 0.00000
|
|
9 6PY -3.70857 0.00000 0.00000 0.00000 -2.75308
|
|
10 6PZ 0.00000 0.00000 2.11623 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.53073 0.00000
|
|
12 7PY -5.19272 0.00000 0.00000 0.00000 -0.08083
|
|
13 7PZ 0.00000 0.00000 0.01634 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00000 -0.38098 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.43611 0.00000
|
|
16 8D-1 0.58398 0.00000 0.00000 0.00000 -0.19398
|
|
17 8D+2 0.00000 0.00000 -0.32877 0.00000 0.00000
|
|
18 8D-2 0.00000 -0.59862 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.23180 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 -0.28636 0.00000
|
|
21 9D-1 -6.57159 0.00000 0.00000 0.00000 -0.16548
|
|
22 9D+2 0.00000 0.00000 0.19198 0.00000 0.00000
|
|
23 9D-2 0.00000 2.26002 0.00000 0.00000 0.00000
|
|
24 2 C 1S 0.00000 0.00000 -0.02503 0.00000 0.00000
|
|
25 2S 0.00000 0.00000 -0.06590 0.00000 0.00000
|
|
26 3S 0.00000 0.00000 3.44320 0.00000 0.00000
|
|
27 4S 0.00000 0.00000 0.42597 0.00000 0.00000
|
|
28 5PX 0.00000 0.00000 0.00000 0.31694 0.00000
|
|
29 5PY -0.12985 0.00000 0.00000 0.00000 0.16035
|
|
30 5PZ 0.00000 0.00000 0.26917 0.00000 0.00000
|
|
31 6PX 0.00000 0.00000 0.00000 -0.25941 0.00000
|
|
32 6PY 3.70857 0.00000 0.00000 0.00000 -2.75308
|
|
33 6PZ 0.00000 0.00000 -2.11623 0.00000 0.00000
|
|
34 7PX 0.00000 0.00000 0.00000 -0.53073 0.00000
|
|
35 7PY 5.19272 0.00000 0.00000 0.00000 -0.08083
|
|
36 7PZ 0.00000 0.00000 -0.01634 0.00000 0.00000
|
|
37 8D 0 0.00000 0.00000 -0.38098 0.00000 0.00000
|
|
38 8D+1 0.00000 0.00000 0.00000 0.43611 0.00000
|
|
39 8D-1 0.58398 0.00000 0.00000 0.00000 0.19398
|
|
40 8D+2 0.00000 0.00000 -0.32877 0.00000 0.00000
|
|
41 8D-2 0.00000 0.59862 0.00000 0.00000 0.00000
|
|
42 9D 0 0.00000 0.00000 0.23180 0.00000 0.00000
|
|
43 9D+1 0.00000 0.00000 0.00000 -0.28636 0.00000
|
|
44 9D-1 -6.57159 0.00000 0.00000 0.00000 0.16548
|
|
45 9D+2 0.00000 0.00000 0.19198 0.00000 0.00000
|
|
46 9D-2 0.00000 -2.26002 0.00000 0.00000 0.00000
|
|
47 3 H 1S 0.92789 0.00000 -0.46346 0.00000 0.34453
|
|
48 2S 13.13695 0.00000 -1.45706 0.00000 3.43828
|
|
49 3S 2.89087 0.00000 -0.08313 0.00000 0.03549
|
|
50 4PX 0.00000 -0.37327 0.00000 0.48482 0.00000
|
|
51 4PY 0.02177 0.00000 0.15639 0.00000 0.37791
|
|
52 4PZ 0.13012 0.00000 -0.31987 0.00000 -0.38719
|
|
53 5PX 0.00000 -0.89142 0.00000 -0.24423 0.00000
|
|
54 5PY -3.09296 0.00000 0.72976 0.00000 -1.28920
|
|
55 5PZ -1.06418 0.00000 0.01602 0.00000 -0.55659
|
|
56 4 H 1S -0.92789 0.00000 -0.46346 0.00000 -0.34453
|
|
57 2S -13.13695 0.00000 -1.45706 0.00000 -3.43828
|
|
58 3S -2.89087 0.00000 -0.08313 0.00000 -0.03549
|
|
59 4PX 0.00000 0.37327 0.00000 0.48482 0.00000
|
|
60 4PY 0.02177 0.00000 -0.15639 0.00000 0.37791
|
|
61 4PZ -0.13012 0.00000 -0.31987 0.00000 0.38719
|
|
62 5PX 0.00000 0.89142 0.00000 -0.24423 0.00000
|
|
63 5PY -3.09296 0.00000 -0.72976 0.00000 -1.28920
|
|
64 5PZ 1.06418 0.00000 0.01602 0.00000 0.55659
|
|
65 5 H 1S -0.92789 0.00000 -0.46346 0.00000 0.34453
|
|
66 2S -13.13695 0.00000 -1.45706 0.00000 3.43828
|
|
67 3S -2.89087 0.00000 -0.08313 0.00000 0.03549
|
|
68 4PX 0.00000 0.37327 0.00000 -0.48482 0.00000
|
|
69 4PY -0.02177 0.00000 0.15639 0.00000 0.37791
|
|
70 4PZ 0.13012 0.00000 0.31987 0.00000 0.38719
|
|
71 5PX 0.00000 0.89142 0.00000 0.24423 0.00000
|
|
72 5PY 3.09296 0.00000 0.72976 0.00000 -1.28920
|
|
73 5PZ -1.06418 0.00000 -0.01602 0.00000 0.55659
|
|
74 6 H 1S 0.92789 0.00000 -0.46346 0.00000 -0.34453
|
|
75 2S 13.13695 0.00000 -1.45706 0.00000 -3.43828
|
|
76 3S 2.89087 0.00000 -0.08313 0.00000 -0.03549
|
|
77 4PX 0.00000 -0.37327 0.00000 -0.48482 0.00000
|
|
78 4PY -0.02177 0.00000 -0.15639 0.00000 0.37791
|
|
79 4PZ -0.13012 0.00000 0.31987 0.00000 -0.38719
|
|
80 5PX 0.00000 -0.89142 0.00000 0.24423 0.00000
|
|
81 5PY 3.09296 0.00000 -0.72976 0.00000 -1.28920
|
|
82 5PZ 1.06418 0.00000 -0.01602 0.00000 -0.55659
|
|
66 67 68 69 70
|
|
(AG)--V (B1U)--V (B3U)--V (B3G)--V (B1U)--V
|
|
Eigenvalues -- 2.01065 2.06126 2.09555 2.12286 2.13353
|
|
1 1 C 1S -0.13832 -0.12568 0.00000 0.00000 -0.08760
|
|
2 2S -1.59742 -1.17179 0.00000 0.00000 -1.56682
|
|
3 3S 7.43999 22.25117 0.00000 0.00000 11.13760
|
|
4 4S 1.68960 4.54585 0.00000 0.00000 8.94188
|
|
5 5PX 0.00000 0.00000 -0.31394 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 0.00000 -0.44098 0.00000
|
|
7 5PZ 0.10211 0.02134 0.00000 0.00000 0.31400
|
|
8 6PX 0.00000 0.00000 0.32519 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 10.47013 0.00000
|
|
10 6PZ 1.73531 -20.96421 0.00000 0.00000 -0.38452
|
|
11 7PX 0.00000 0.00000 0.13336 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 -0.20749 0.00000
|
|
13 7PZ 0.50005 -1.73169 0.00000 0.00000 -1.83484
|
|
14 8D 0 0.13869 0.10742 0.00000 0.00000 -0.25321
|
|
15 8D+1 0.00000 0.00000 -0.42893 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.30552 0.00000
|
|
17 8D+2 -0.61116 0.47070 0.00000 0.00000 0.09072
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.32363 4.45533 0.00000 0.00000 1.21795
|
|
20 9D+1 0.00000 0.00000 0.21921 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 -4.29661 0.00000
|
|
22 9D+2 -0.02619 1.10002 0.00000 0.00000 0.06195
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 2 C 1S -0.13832 0.12568 0.00000 0.00000 0.08760
|
|
25 2S -1.59742 1.17179 0.00000 0.00000 1.56682
|
|
26 3S 7.43999 -22.25117 0.00000 0.00000 -11.13760
|
|
27 4S 1.68960 -4.54585 0.00000 0.00000 -8.94188
|
|
28 5PX 0.00000 0.00000 -0.31394 0.00000 0.00000
|
|
29 5PY 0.00000 0.00000 0.00000 0.44098 0.00000
|
|
30 5PZ -0.10211 0.02134 0.00000 0.00000 0.31400
|
|
31 6PX 0.00000 0.00000 0.32519 0.00000 0.00000
|
|
32 6PY 0.00000 0.00000 0.00000 -10.47013 0.00000
|
|
33 6PZ -1.73531 -20.96421 0.00000 0.00000 -0.38452
|
|
34 7PX 0.00000 0.00000 0.13336 0.00000 0.00000
|
|
35 7PY 0.00000 0.00000 0.00000 0.20749 0.00000
|
|
36 7PZ -0.50005 -1.73169 0.00000 0.00000 -1.83484
|
|
37 8D 0 0.13869 -0.10742 0.00000 0.00000 0.25321
|
|
38 8D+1 0.00000 0.00000 0.42893 0.00000 0.00000
|
|
39 8D-1 0.00000 0.00000 0.00000 0.30552 0.00000
|
|
40 8D+2 -0.61116 -0.47070 0.00000 0.00000 -0.09072
|
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 9D 0 0.32363 -4.45533 0.00000 0.00000 -1.21795
|
|
43 9D+1 0.00000 0.00000 -0.21921 0.00000 0.00000
|
|
44 9D-1 0.00000 0.00000 0.00000 -4.29661 0.00000
|
|
45 9D+2 -0.02619 -1.10002 0.00000 0.00000 -0.06195
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 3 H 1S -0.53808 0.52981 0.00000 -0.43648 -0.18078
|
|
48 2S -3.39780 6.53576 0.00000 -3.35162 -3.60104
|
|
49 3S -0.33221 0.47902 0.00000 0.05104 0.13709
|
|
50 4PX 0.00000 0.00000 0.58125 0.00000 0.00000
|
|
51 4PY -0.08357 0.10247 0.00000 -0.40782 0.24752
|
|
52 4PZ 0.19335 0.32745 0.00000 0.37587 -0.40220
|
|
53 5PX 0.00000 0.00000 -0.38094 0.00000 0.00000
|
|
54 5PY 1.34837 -1.41204 0.00000 1.07075 1.21558
|
|
55 5PZ 0.40967 -1.41018 0.00000 1.66005 0.58290
|
|
56 4 H 1S -0.53808 0.52981 0.00000 0.43648 -0.18078
|
|
57 2S -3.39780 6.53576 0.00000 3.35162 -3.60104
|
|
58 3S -0.33221 0.47902 0.00000 -0.05104 0.13709
|
|
59 4PX 0.00000 0.00000 0.58125 0.00000 0.00000
|
|
60 4PY 0.08357 -0.10247 0.00000 -0.40782 -0.24752
|
|
61 4PZ 0.19335 0.32745 0.00000 -0.37587 -0.40220
|
|
62 5PX 0.00000 0.00000 -0.38094 0.00000 0.00000
|
|
63 5PY -1.34837 1.41204 0.00000 1.07075 -1.21558
|
|
64 5PZ 0.40967 -1.41018 0.00000 -1.66005 0.58290
|
|
65 5 H 1S -0.53808 -0.52981 0.00000 0.43648 0.18078
|
|
66 2S -3.39780 -6.53576 0.00000 3.35162 3.60104
|
|
67 3S -0.33221 -0.47902 0.00000 -0.05104 -0.13709
|
|
68 4PX 0.00000 0.00000 0.58125 0.00000 0.00000
|
|
69 4PY -0.08357 -0.10247 0.00000 0.40782 -0.24752
|
|
70 4PZ -0.19335 0.32745 0.00000 0.37587 -0.40220
|
|
71 5PX 0.00000 0.00000 -0.38094 0.00000 0.00000
|
|
72 5PY 1.34837 1.41204 0.00000 -1.07075 -1.21558
|
|
73 5PZ -0.40967 -1.41018 0.00000 1.66005 0.58290
|
|
74 6 H 1S -0.53808 -0.52981 0.00000 -0.43648 0.18078
|
|
75 2S -3.39780 -6.53576 0.00000 -3.35162 3.60104
|
|
76 3S -0.33221 -0.47902 0.00000 0.05104 -0.13709
|
|
77 4PX 0.00000 0.00000 0.58125 0.00000 0.00000
|
|
78 4PY 0.08357 0.10247 0.00000 0.40782 0.24752
|
|
79 4PZ -0.19335 0.32745 0.00000 -0.37587 -0.40220
|
|
80 5PX 0.00000 0.00000 -0.38094 0.00000 0.00000
|
|
81 5PY -1.34837 -1.41204 0.00000 -1.07075 1.21558
|
|
82 5PZ -0.40967 -1.41018 0.00000 -1.66005 0.58290
|
|
71 72 73 74 75
|
|
(B1G)--V (B2U)--V (B2G)--V (AU)--V (B1U)--V
|
|
Eigenvalues -- 2.13670 2.16148 2.39558 2.43824 2.46450
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 -0.17310
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 -1.67699
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 17.79196
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 6.30510
|
|
5 5PX 0.00000 0.00000 -0.15124 0.00000 0.00000
|
|
6 5PY 0.00000 0.21025 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 -0.86416
|
|
8 6PX 0.00000 0.00000 0.49158 0.00000 0.00000
|
|
9 6PY 0.00000 -4.24900 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 -11.05526
|
|
11 7PX 0.00000 0.00000 -0.12007 0.00000 0.00000
|
|
12 7PY 0.00000 -0.52812 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 -1.71679
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.79975
|
|
15 8D+1 0.00000 0.00000 1.15876 0.00000 0.00000
|
|
16 8D-1 0.00000 -0.42880 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 -0.16274
|
|
18 8D-2 0.70320 0.00000 0.00000 0.87330 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 1.29986
|
|
20 9D+1 0.00000 0.00000 -1.02656 0.00000 0.00000
|
|
21 9D-1 0.00000 -1.39947 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 -0.33824
|
|
23 9D-2 -0.50479 0.00000 0.00000 -0.37943 0.00000
|
|
24 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.17310
|
|
25 2S 0.00000 0.00000 0.00000 0.00000 1.67699
|
|
26 3S 0.00000 0.00000 0.00000 0.00000 -17.79196
|
|
27 4S 0.00000 0.00000 0.00000 0.00000 -6.30510
|
|
28 5PX 0.00000 0.00000 0.15124 0.00000 0.00000
|
|
29 5PY 0.00000 0.21025 0.00000 0.00000 0.00000
|
|
30 5PZ 0.00000 0.00000 0.00000 0.00000 -0.86416
|
|
31 6PX 0.00000 0.00000 -0.49158 0.00000 0.00000
|
|
32 6PY 0.00000 -4.24900 0.00000 0.00000 0.00000
|
|
33 6PZ 0.00000 0.00000 0.00000 0.00000 -11.05526
|
|
34 7PX 0.00000 0.00000 0.12007 0.00000 0.00000
|
|
35 7PY 0.00000 -0.52812 0.00000 0.00000 0.00000
|
|
36 7PZ 0.00000 0.00000 0.00000 0.00000 -1.71679
|
|
37 8D 0 0.00000 0.00000 0.00000 0.00000 -0.79975
|
|
38 8D+1 0.00000 0.00000 1.15876 0.00000 0.00000
|
|
39 8D-1 0.00000 0.42880 0.00000 0.00000 0.00000
|
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.16274
|
|
41 8D-2 0.70320 0.00000 0.00000 -0.87330 0.00000
|
|
42 9D 0 0.00000 0.00000 0.00000 0.00000 -1.29986
|
|
43 9D+1 0.00000 0.00000 -1.02656 0.00000 0.00000
|
|
44 9D-1 0.00000 1.39947 0.00000 0.00000 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.33824
|
|
46 9D-2 -0.50479 0.00000 0.00000 0.37943 0.00000
|
|
47 3 H 1S 0.00000 0.81087 0.00000 0.00000 -0.17602
|
|
48 2S 0.00000 4.76265 0.00000 0.00000 0.91540
|
|
49 3S 0.00000 0.45135 0.00000 0.00000 0.28368
|
|
50 4PX -0.56885 0.00000 -0.41141 -0.57767 0.00000
|
|
51 4PY 0.00000 0.07269 0.00000 0.00000 -0.35044
|
|
52 4PZ 0.00000 0.39541 0.00000 0.00000 -0.02018
|
|
53 5PX 0.54263 0.00000 0.48375 0.36641 0.00000
|
|
54 5PY 0.00000 -1.33149 0.00000 0.00000 -0.37732
|
|
55 5PZ 0.00000 -0.63565 0.00000 0.00000 0.41370
|
|
56 4 H 1S 0.00000 -0.81087 0.00000 0.00000 -0.17602
|
|
57 2S 0.00000 -4.76265 0.00000 0.00000 0.91540
|
|
58 3S 0.00000 -0.45135 0.00000 0.00000 0.28368
|
|
59 4PX 0.56885 0.00000 -0.41141 0.57767 0.00000
|
|
60 4PY 0.00000 0.07269 0.00000 0.00000 0.35044
|
|
61 4PZ 0.00000 -0.39541 0.00000 0.00000 -0.02018
|
|
62 5PX -0.54263 0.00000 0.48375 -0.36641 0.00000
|
|
63 5PY 0.00000 -1.33149 0.00000 0.00000 0.37732
|
|
64 5PZ 0.00000 0.63565 0.00000 0.00000 0.41370
|
|
65 5 H 1S 0.00000 0.81087 0.00000 0.00000 0.17602
|
|
66 2S 0.00000 4.76265 0.00000 0.00000 -0.91540
|
|
67 3S 0.00000 0.45135 0.00000 0.00000 -0.28368
|
|
68 4PX -0.56885 0.00000 0.41141 0.57767 0.00000
|
|
69 4PY 0.00000 0.07269 0.00000 0.00000 0.35044
|
|
70 4PZ 0.00000 -0.39541 0.00000 0.00000 -0.02018
|
|
71 5PX 0.54263 0.00000 -0.48375 -0.36641 0.00000
|
|
72 5PY 0.00000 -1.33149 0.00000 0.00000 0.37732
|
|
73 5PZ 0.00000 0.63565 0.00000 0.00000 0.41370
|
|
74 6 H 1S 0.00000 -0.81087 0.00000 0.00000 0.17602
|
|
75 2S 0.00000 -4.76265 0.00000 0.00000 -0.91540
|
|
76 3S 0.00000 -0.45135 0.00000 0.00000 -0.28368
|
|
77 4PX 0.56885 0.00000 0.41141 -0.57767 0.00000
|
|
78 4PY 0.00000 0.07269 0.00000 0.00000 -0.35044
|
|
79 4PZ 0.00000 0.39541 0.00000 0.00000 -0.02018
|
|
80 5PX -0.54263 0.00000 -0.48375 0.36641 0.00000
|
|
81 5PY 0.00000 -1.33149 0.00000 0.00000 -0.37732
|
|
82 5PZ 0.00000 -0.63565 0.00000 0.00000 0.41370
|
|
76 77 78 79 80
|
|
(AG)--V (B3G)--V (AG)--V (B1U)--V (B2U)--V
|
|
Eigenvalues -- 2.64897 2.67328 2.79744 2.80954 2.89780
|
|
1 1 C 1S -0.08837 0.00000 0.03904 -0.06631 0.00000
|
|
2 2S -0.42461 0.00000 1.26751 0.55613 0.00000
|
|
3 3S 1.15255 0.00000 -0.88147 11.63909 0.00000
|
|
4 4S 0.34054 0.00000 -0.18035 0.24733 0.00000
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 0.72925 0.00000 0.00000 -1.02980
|
|
7 5PZ 0.68153 0.00000 0.30173 -0.52943 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 5.58055 0.00000 0.00000 -1.51681
|
|
10 6PZ -0.14956 0.00000 0.45176 -9.45308 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 -0.36562 0.00000 0.00000 -0.33280
|
|
13 7PZ -0.00380 0.00000 0.22755 -0.63998 0.00000
|
|
14 8D 0 0.64835 0.00000 -0.51687 1.31470 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.08544 0.00000 0.00000 -0.91610
|
|
17 8D+2 -0.10005 0.00000 -0.61790 -0.08789 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.68953 0.00000 0.16115 1.70131 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 -5.37356 0.00000 0.00000 0.27165
|
|
22 9D+2 0.23557 0.00000 0.19812 1.00760 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 2 C 1S -0.08837 0.00000 0.03904 0.06631 0.00000
|
|
25 2S -0.42461 0.00000 1.26751 -0.55613 0.00000
|
|
26 3S 1.15255 0.00000 -0.88147 -11.63909 0.00000
|
|
27 4S 0.34054 0.00000 -0.18035 -0.24733 0.00000
|
|
28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 5PY 0.00000 -0.72925 0.00000 0.00000 -1.02980
|
|
30 5PZ -0.68153 0.00000 -0.30173 -0.52943 0.00000
|
|
31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 6PY 0.00000 -5.58055 0.00000 0.00000 -1.51681
|
|
33 6PZ 0.14956 0.00000 -0.45176 -9.45308 0.00000
|
|
34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 7PY 0.00000 0.36562 0.00000 0.00000 -0.33280
|
|
36 7PZ 0.00380 0.00000 -0.22755 -0.63998 0.00000
|
|
37 8D 0 0.64835 0.00000 -0.51687 -1.31470 0.00000
|
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 8D-1 0.00000 0.08544 0.00000 0.00000 0.91610
|
|
40 8D+2 -0.10005 0.00000 -0.61790 0.08789 0.00000
|
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 9D 0 0.68953 0.00000 0.16115 -1.70131 0.00000
|
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 9D-1 0.00000 -5.37356 0.00000 0.00000 -0.27165
|
|
45 9D+2 0.23557 0.00000 0.19812 -1.00760 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 3 H 1S -0.20927 -0.12158 -0.61851 -0.00902 0.87702
|
|
48 2S -0.54622 2.90258 0.44187 2.46500 1.63868
|
|
49 3S -0.04345 0.08903 0.04121 0.35282 0.26078
|
|
50 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 4PY 0.63464 0.39257 0.46985 0.62238 -0.72328
|
|
52 4PZ -0.19692 0.75885 0.65375 -0.13934 -0.45197
|
|
53 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 5PY 0.26479 -1.00670 -0.10657 -0.46712 -0.25830
|
|
55 5PZ -0.04229 0.49589 -0.47114 -0.10962 -0.48327
|
|
56 4 H 1S -0.20927 0.12158 -0.61851 -0.00902 -0.87702
|
|
57 2S -0.54622 -2.90258 0.44187 2.46500 -1.63868
|
|
58 3S -0.04345 -0.08903 0.04121 0.35282 -0.26078
|
|
59 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 4PY -0.63464 0.39257 -0.46985 -0.62238 -0.72328
|
|
61 4PZ -0.19692 -0.75885 0.65375 -0.13934 0.45197
|
|
62 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 5PY -0.26479 -1.00670 0.10657 0.46712 -0.25830
|
|
64 5PZ -0.04229 -0.49589 -0.47114 -0.10962 0.48327
|
|
65 5 H 1S -0.20927 0.12158 -0.61851 0.00902 0.87702
|
|
66 2S -0.54622 -2.90258 0.44187 -2.46500 1.63868
|
|
67 3S -0.04345 -0.08903 0.04121 -0.35282 0.26078
|
|
68 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 4PY 0.63464 -0.39257 0.46985 -0.62238 -0.72328
|
|
70 4PZ 0.19692 0.75885 -0.65375 -0.13934 0.45197
|
|
71 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 5PY 0.26479 1.00670 -0.10657 0.46712 -0.25830
|
|
73 5PZ 0.04229 0.49589 0.47114 -0.10962 0.48327
|
|
74 6 H 1S -0.20927 -0.12158 -0.61851 0.00902 -0.87702
|
|
75 2S -0.54622 2.90258 0.44187 -2.46500 -1.63868
|
|
76 3S -0.04345 0.08903 0.04121 -0.35282 -0.26078
|
|
77 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 4PY -0.63464 -0.39257 -0.46985 0.62238 -0.72328
|
|
79 4PZ 0.19692 -0.75885 -0.65375 -0.13934 -0.45197
|
|
80 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 5PY -0.26479 1.00670 0.10657 -0.46712 -0.25830
|
|
82 5PZ 0.04229 -0.49589 0.47114 -0.10962 -0.48327
|
|
81 82
|
|
(B1U)--V (B3G)--V
|
|
Eigenvalues -- 3.41145 3.49448
|
|
1 1 C 1S -0.22865 0.00000
|
|
2 2S -1.10798 0.00000
|
|
3 3S 22.21196 0.00000
|
|
4 4S 3.89867 0.00000
|
|
5 5PX 0.00000 0.00000
|
|
6 5PY 0.00000 -0.46940
|
|
7 5PZ 0.58820 0.00000
|
|
8 6PX 0.00000 0.00000
|
|
9 6PY 0.00000 -1.93205
|
|
10 6PZ -13.01733 0.00000
|
|
11 7PX 0.00000 0.00000
|
|
12 7PY 0.00000 -1.30116
|
|
13 7PZ -0.81760 0.00000
|
|
14 8D 0 -0.22876 0.00000
|
|
15 8D+1 0.00000 0.00000
|
|
16 8D-1 0.00000 -1.96655
|
|
17 8D+2 -1.22847 0.00000
|
|
18 8D-2 0.00000 0.00000
|
|
19 9D 0 3.14251 0.00000
|
|
20 9D+1 0.00000 0.00000
|
|
21 9D-1 0.00000 -0.81806
|
|
22 9D+2 0.66367 0.00000
|
|
23 9D-2 0.00000 0.00000
|
|
24 2 C 1S 0.22865 0.00000
|
|
25 2S 1.10798 0.00000
|
|
26 3S -22.21196 0.00000
|
|
27 4S -3.89867 0.00000
|
|
28 5PX 0.00000 0.00000
|
|
29 5PY 0.00000 0.46940
|
|
30 5PZ 0.58820 0.00000
|
|
31 6PX 0.00000 0.00000
|
|
32 6PY 0.00000 1.93205
|
|
33 6PZ -13.01733 0.00000
|
|
34 7PX 0.00000 0.00000
|
|
35 7PY 0.00000 1.30116
|
|
36 7PZ -0.81760 0.00000
|
|
37 8D 0 0.22876 0.00000
|
|
38 8D+1 0.00000 0.00000
|
|
39 8D-1 0.00000 -1.96655
|
|
40 8D+2 1.22847 0.00000
|
|
41 8D-2 0.00000 0.00000
|
|
42 9D 0 -3.14251 0.00000
|
|
43 9D+1 0.00000 0.00000
|
|
44 9D-1 0.00000 -0.81806
|
|
45 9D+2 -0.66367 0.00000
|
|
46 9D-2 0.00000 0.00000
|
|
47 3 H 1S -1.06976 1.30863
|
|
48 2S 1.82079 2.75079
|
|
49 3S 0.00577 0.77228
|
|
50 4PX 0.00000 0.00000
|
|
51 4PY 0.55704 -0.78798
|
|
52 4PZ 0.75554 -0.04206
|
|
53 5PX 0.00000 0.00000
|
|
54 5PY -0.12847 -0.48122
|
|
55 5PZ -0.56661 -0.46325
|
|
56 4 H 1S -1.06976 -1.30863
|
|
57 2S 1.82079 -2.75079
|
|
58 3S 0.00577 -0.77228
|
|
59 4PX 0.00000 0.00000
|
|
60 4PY -0.55704 -0.78798
|
|
61 4PZ 0.75554 0.04206
|
|
62 5PX 0.00000 0.00000
|
|
63 5PY 0.12847 -0.48122
|
|
64 5PZ -0.56661 0.46325
|
|
65 5 H 1S 1.06976 -1.30863
|
|
66 2S -1.82079 -2.75079
|
|
67 3S -0.00577 -0.77228
|
|
68 4PX 0.00000 0.00000
|
|
69 4PY -0.55704 0.78798
|
|
70 4PZ 0.75554 -0.04206
|
|
71 5PX 0.00000 0.00000
|
|
72 5PY 0.12847 0.48122
|
|
73 5PZ -0.56661 -0.46325
|
|
74 6 H 1S 1.06976 1.30863
|
|
75 2S -1.82079 2.75079
|
|
76 3S -0.00577 0.77228
|
|
77 4PX 0.00000 0.00000
|
|
78 4PY 0.55704 0.78798
|
|
79 4PZ 0.75554 0.04206
|
|
80 5PX 0.00000 0.00000
|
|
81 5PY -0.12847 0.48122
|
|
82 5PZ -0.56661 0.46325
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 C 1S 1.03221
|
|
2 2S -0.05239 0.14544
|
|
3 3S -0.09353 0.11673 0.13177
|
|
4 4S 0.02296 -0.07784 -0.09820 0.09920
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.14659
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00300 -0.00653 -0.01094 -0.05569 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.10005
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.02898 -0.04699 -0.05923 0.03735 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.01179
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ -0.00681 0.01740 0.02230 -0.02328 0.00000
|
|
14 8D 0 -0.00167 0.00420 0.00199 0.00291 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.01196
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00029 -0.00162 -0.00125 0.00318 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 -0.01259 0.01856 0.01707 -0.02065 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00442
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 -0.00651 0.01479 0.01496 -0.01633 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 2 C 1S 0.00964 -0.01887 0.02681 -0.02617 0.00000
|
|
25 2S -0.01887 0.03360 -0.03080 0.07081 0.00000
|
|
26 3S 0.02681 -0.03080 -0.06854 0.09822 0.00000
|
|
27 4S -0.02617 0.07081 0.09822 -0.09840 0.00000
|
|
28 5PX 0.00000 0.00000 0.00000 0.00000 0.14659
|
|
29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 5PZ -0.04050 0.08359 0.11366 -0.04680 0.00000
|
|
31 6PX 0.00000 0.00000 0.00000 0.00000 0.10005
|
|
32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 6PZ 0.01579 -0.01067 -0.01889 0.03942 0.00000
|
|
34 7PX 0.00000 0.00000 0.00000 0.00000 0.01179
|
|
35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 7PZ -0.00554 0.01746 0.02382 -0.02306 0.00000
|
|
37 8D 0 -0.00427 0.00853 0.00780 -0.00285 0.00000
|
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.01196
|
|
39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 8D+2 -0.00122 0.00287 0.00469 -0.00279 0.00000
|
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 9D 0 0.00645 -0.01118 -0.02293 0.01893 0.00000
|
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00442
|
|
44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 9D+2 0.00446 -0.00907 -0.01681 0.01541 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 3 H 1S -0.03920 0.07777 0.05980 -0.06774 0.00000
|
|
48 2S -0.01417 0.04468 0.03958 -0.05123 0.00000
|
|
49 3S 0.00134 -0.00175 -0.00345 0.00345 0.00000
|
|
50 4PX 0.00000 0.00000 0.00000 0.00000 0.00535
|
|
51 4PY 0.00455 -0.00833 -0.00646 0.00630 0.00000
|
|
52 4PZ 0.00295 -0.00554 -0.00458 0.00280 0.00000
|
|
53 5PX 0.00000 0.00000 0.00000 0.00000 0.00256
|
|
54 5PY -0.00121 -0.00257 -0.00196 0.00226 0.00000
|
|
55 5PZ 0.00344 -0.00879 -0.00733 0.01071 0.00000
|
|
56 4 H 1S -0.03920 0.07777 0.05980 -0.06774 0.00000
|
|
57 2S -0.01417 0.04468 0.03958 -0.05123 0.00000
|
|
58 3S 0.00134 -0.00175 -0.00345 0.00345 0.00000
|
|
59 4PX 0.00000 0.00000 0.00000 0.00000 0.00535
|
|
60 4PY -0.00455 0.00833 0.00646 -0.00630 0.00000
|
|
61 4PZ 0.00295 -0.00554 -0.00458 0.00280 0.00000
|
|
62 5PX 0.00000 0.00000 0.00000 0.00000 0.00256
|
|
63 5PY 0.00121 0.00257 0.00196 -0.00226 0.00000
|
|
64 5PZ 0.00344 -0.00879 -0.00733 0.01071 0.00000
|
|
65 5 H 1S 0.00757 -0.01811 -0.06803 0.05978 0.00000
|
|
66 2S 0.01668 -0.02890 -0.05814 0.04661 0.00000
|
|
67 3S -0.00105 0.00357 0.00363 -0.00363 0.00000
|
|
68 4PX 0.00000 0.00000 0.00000 0.00000 0.00535
|
|
69 4PY -0.00018 0.00060 0.00547 -0.00558 0.00000
|
|
70 4PZ -0.00078 0.00149 -0.00084 0.00259 0.00000
|
|
71 5PX 0.00000 0.00000 0.00000 0.00000 0.00256
|
|
72 5PY -0.00131 0.00065 0.00221 -0.00201 0.00000
|
|
73 5PZ 0.00325 -0.00649 -0.01297 0.00959 0.00000
|
|
74 6 H 1S 0.00757 -0.01811 -0.06803 0.05978 0.00000
|
|
75 2S 0.01668 -0.02890 -0.05814 0.04661 0.00000
|
|
76 3S -0.00105 0.00357 0.00363 -0.00363 0.00000
|
|
77 4PX 0.00000 0.00000 0.00000 0.00000 0.00535
|
|
78 4PY 0.00018 -0.00060 -0.00547 0.00558 0.00000
|
|
79 4PZ -0.00078 0.00149 -0.00084 0.00259 0.00000
|
|
80 5PX 0.00000 0.00000 0.00000 0.00000 0.00256
|
|
81 5PY 0.00131 -0.00065 -0.00221 0.00201 0.00000
|
|
82 5PZ 0.00325 -0.00649 -0.01297 0.00959 0.00000
|
|
6 7 8 9 10
|
|
6 5PY 0.18858
|
|
7 5PZ 0.00000 0.20638
|
|
8 6PX 0.00000 0.00000 0.06828
|
|
9 6PY 0.04145 0.00000 0.00000 0.00987
|
|
10 6PZ 0.00000 0.03351 0.00000 0.00000 0.03150
|
|
11 7PX 0.00000 0.00000 0.00805 0.00000 0.00000
|
|
12 7PY -0.02841 0.00000 0.00000 -0.00776 0.00000
|
|
13 7PZ 0.00000 0.01500 0.00000 0.00000 -0.00817
|
|
14 8D 0 0.00000 -0.01177 0.00000 0.00000 -0.00215
|
|
15 8D+1 0.00000 0.00000 -0.00816 0.00000 0.00000
|
|
16 8D-1 0.01396 0.00000 0.00000 0.00389 0.00000
|
|
17 8D+2 0.00000 -0.00733 0.00000 0.00000 -0.00051
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.02685 0.00000 0.00000 -0.00334
|
|
20 9D+1 0.00000 0.00000 -0.00302 0.00000 0.00000
|
|
21 9D-1 -0.03926 0.00000 0.00000 -0.00972 0.00000
|
|
22 9D+2 0.00000 0.01570 0.00000 0.00000 -0.00427
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 2 C 1S 0.00000 0.04050 0.00000 0.00000 -0.01579
|
|
25 2S 0.00000 -0.08359 0.00000 0.00000 0.01067
|
|
26 3S 0.00000 -0.11366 0.00000 0.00000 0.01889
|
|
27 4S 0.00000 0.04680 0.00000 0.00000 -0.03942
|
|
28 5PX 0.00000 0.00000 0.10005 0.00000 0.00000
|
|
29 5PY 0.01041 0.00000 0.00000 -0.00966 0.00000
|
|
30 5PZ 0.00000 -0.15308 0.00000 0.00000 -0.07363
|
|
31 6PX 0.00000 0.00000 0.06828 0.00000 0.00000
|
|
32 6PY -0.00966 0.00000 0.00000 -0.00479 0.00000
|
|
33 6PZ 0.00000 -0.07363 0.00000 0.00000 -0.00102
|
|
34 7PX 0.00000 0.00000 0.00805 0.00000 0.00000
|
|
35 7PY 0.02222 0.00000 0.00000 0.00677 0.00000
|
|
36 7PZ 0.00000 0.00905 0.00000 0.00000 -0.00986
|
|
37 8D 0 0.00000 -0.00877 0.00000 0.00000 -0.00442
|
|
38 8D+1 0.00000 0.00000 0.00816 0.00000 0.00000
|
|
39 8D-1 0.01215 0.00000 0.00000 0.00360 0.00000
|
|
40 8D+2 0.00000 -0.00424 0.00000 0.00000 -0.00283
|
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 9D 0 0.00000 0.00621 0.00000 0.00000 0.01227
|
|
43 9D+1 0.00000 0.00000 0.00302 0.00000 0.00000
|
|
44 9D-1 -0.01505 0.00000 0.00000 -0.00586 0.00000
|
|
45 9D+2 0.00000 -0.00079 0.00000 0.00000 0.00814
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 3 H 1S 0.14536 0.08996 0.00000 0.03301 -0.01068
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|
73 5PZ 0.00008 0.00000 0.00115 -0.00041 0.01754
|
|
74 6 H 1S 0.00138 0.00000 -0.01032 0.00548 -0.02943
|
|
75 2S 0.00319 0.00000 -0.01676 0.00737 -0.06057
|
|
76 3S 0.00040 0.00000 -0.00343 0.00076 -0.02047
|
|
77 4PX 0.00000 0.00009 0.00000 0.00000 0.00000
|
|
78 4PY 0.00000 0.00000 -0.00013 0.00025 0.00390
|
|
79 4PZ -0.00006 0.00000 -0.00040 0.00049 -0.00207
|
|
80 5PX 0.00000 0.00004 0.00000 0.00000 0.00000
|
|
81 5PY 0.00040 0.00000 -0.00301 0.00122 -0.01814
|
|
82 5PZ 0.00049 0.00000 -0.00122 0.00032 0.00826
|
|
66 67 68 69 70
|
|
66 2S 0.17349
|
|
67 3S 0.02180 0.00437
|
|
68 4PX 0.00000 0.00000 0.00020
|
|
69 4PY -0.00841 -0.00037 0.00000 0.00084
|
|
70 4PZ 0.00620 0.00069 0.00000 -0.00045 0.00041
|
|
71 5PX 0.00000 0.00000 0.00009 0.00000 0.00000
|
|
72 5PY -0.02538 -0.00407 0.00000 0.00084 -0.00093
|
|
73 5PZ 0.01547 0.00096 0.00000 -0.00120 0.00045
|
|
74 6 H 1S -0.06057 -0.02047 0.00000 -0.00390 -0.00207
|
|
75 2S -0.09165 -0.02431 0.00000 -0.00156 -0.00333
|
|
76 3S -0.02431 -0.00407 0.00000 0.00063 -0.00083
|
|
77 4PX 0.00000 0.00000 0.00020 0.00000 0.00000
|
|
78 4PY 0.00156 -0.00063 0.00000 -0.00057 0.00014
|
|
79 4PZ -0.00333 -0.00083 0.00000 -0.00014 0.00002
|
|
80 5PX 0.00000 0.00000 0.00009 0.00000 0.00000
|
|
81 5PY -0.02175 -0.00417 0.00000 0.00036 -0.00075
|
|
82 5PZ 0.00310 -0.00145 0.00000 -0.00100 0.00009
|
|
71 72 73 74 75
|
|
71 5PX 0.00004
|
|
72 5PY 0.00000 0.00428
|
|
73 5PZ 0.00000 -0.00152 0.00251
|
|
74 6 H 1S 0.00000 0.01814 0.00826 0.19764
|
|
75 2S 0.00000 0.02175 0.00310 0.17479 0.17349
|
|
76 3S 0.00000 0.00417 -0.00145 0.01769 0.02180
|
|
77 4PX 0.00009 0.00000 0.00000 0.00000 0.00000
|
|
78 4PY 0.00000 0.00036 0.00100 0.01127 0.00841
|
|
79 4PZ 0.00000 0.00075 0.00009 0.00731 0.00620
|
|
80 5PX 0.00004 0.00000 0.00000 0.00000 0.00000
|
|
81 5PY 0.00000 0.00410 -0.00071 0.02339 0.02538
|
|
82 5PZ 0.00000 0.00071 0.00177 0.01754 0.01547
|
|
76 77 78 79 80
|
|
76 3S 0.00437
|
|
77 4PX 0.00000 0.00020
|
|
78 4PY 0.00037 0.00000 0.00084
|
|
79 4PZ 0.00069 0.00000 0.00045 0.00041
|
|
80 5PX 0.00000 0.00009 0.00000 0.00000 0.00004
|
|
81 5PY 0.00407 0.00000 0.00084 0.00093 0.00000
|
|
82 5PZ 0.00096 0.00000 0.00120 0.00045 0.00000
|
|
81 82
|
|
81 5PY 0.00428
|
|
82 5PZ 0.00152 0.00251
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 C 1S 1.03221
|
|
2 2S -0.05239 0.14544
|
|
3 3S -0.09353 0.11673 0.13177
|
|
4 4S 0.02296 -0.07784 -0.09820 0.09920
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.14659
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00300 -0.00653 -0.01094 -0.05569 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.10005
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.02898 -0.04699 -0.05923 0.03735 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.01179
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ -0.00681 0.01740 0.02230 -0.02328 0.00000
|
|
14 8D 0 -0.00167 0.00420 0.00199 0.00291 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.01196
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00029 -0.00162 -0.00125 0.00318 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 -0.01259 0.01856 0.01707 -0.02065 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00442
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 -0.00651 0.01479 0.01496 -0.01633 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 2 C 1S 0.00964 -0.01887 0.02681 -0.02617 0.00000
|
|
25 2S -0.01887 0.03360 -0.03080 0.07081 0.00000
|
|
26 3S 0.02681 -0.03080 -0.06854 0.09822 0.00000
|
|
27 4S -0.02617 0.07081 0.09822 -0.09840 0.00000
|
|
28 5PX 0.00000 0.00000 0.00000 0.00000 0.14659
|
|
29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 5PZ -0.04050 0.08359 0.11366 -0.04680 0.00000
|
|
31 6PX 0.00000 0.00000 0.00000 0.00000 0.10005
|
|
32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 6PZ 0.01579 -0.01067 -0.01889 0.03942 0.00000
|
|
34 7PX 0.00000 0.00000 0.00000 0.00000 0.01179
|
|
35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 7PZ -0.00554 0.01746 0.02382 -0.02306 0.00000
|
|
37 8D 0 -0.00427 0.00853 0.00780 -0.00285 0.00000
|
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.01196
|
|
39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 8D+2 -0.00122 0.00287 0.00469 -0.00279 0.00000
|
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 9D 0 0.00645 -0.01118 -0.02293 0.01893 0.00000
|
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00442
|
|
44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 9D+2 0.00446 -0.00907 -0.01681 0.01541 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 3 H 1S -0.03920 0.07777 0.05980 -0.06774 0.00000
|
|
48 2S -0.01417 0.04468 0.03958 -0.05123 0.00000
|
|
49 3S 0.00134 -0.00175 -0.00345 0.00345 0.00000
|
|
50 4PX 0.00000 0.00000 0.00000 0.00000 0.00535
|
|
51 4PY 0.00455 -0.00833 -0.00646 0.00630 0.00000
|
|
52 4PZ 0.00295 -0.00554 -0.00458 0.00280 0.00000
|
|
53 5PX 0.00000 0.00000 0.00000 0.00000 0.00256
|
|
54 5PY -0.00121 -0.00257 -0.00196 0.00226 0.00000
|
|
55 5PZ 0.00344 -0.00879 -0.00733 0.01071 0.00000
|
|
56 4 H 1S -0.03920 0.07777 0.05980 -0.06774 0.00000
|
|
57 2S -0.01417 0.04468 0.03958 -0.05123 0.00000
|
|
58 3S 0.00134 -0.00175 -0.00345 0.00345 0.00000
|
|
59 4PX 0.00000 0.00000 0.00000 0.00000 0.00535
|
|
60 4PY -0.00455 0.00833 0.00646 -0.00630 0.00000
|
|
61 4PZ 0.00295 -0.00554 -0.00458 0.00280 0.00000
|
|
62 5PX 0.00000 0.00000 0.00000 0.00000 0.00256
|
|
63 5PY 0.00121 0.00257 0.00196 -0.00226 0.00000
|
|
64 5PZ 0.00344 -0.00879 -0.00733 0.01071 0.00000
|
|
65 5 H 1S 0.00757 -0.01811 -0.06803 0.05978 0.00000
|
|
66 2S 0.01668 -0.02890 -0.05814 0.04661 0.00000
|
|
67 3S -0.00105 0.00357 0.00363 -0.00363 0.00000
|
|
68 4PX 0.00000 0.00000 0.00000 0.00000 0.00535
|
|
69 4PY -0.00018 0.00060 0.00547 -0.00558 0.00000
|
|
70 4PZ -0.00078 0.00149 -0.00084 0.00259 0.00000
|
|
71 5PX 0.00000 0.00000 0.00000 0.00000 0.00256
|
|
72 5PY -0.00131 0.00065 0.00221 -0.00201 0.00000
|
|
73 5PZ 0.00325 -0.00649 -0.01297 0.00959 0.00000
|
|
74 6 H 1S 0.00757 -0.01811 -0.06803 0.05978 0.00000
|
|
75 2S 0.01668 -0.02890 -0.05814 0.04661 0.00000
|
|
76 3S -0.00105 0.00357 0.00363 -0.00363 0.00000
|
|
77 4PX 0.00000 0.00000 0.00000 0.00000 0.00535
|
|
78 4PY 0.00018 -0.00060 -0.00547 0.00558 0.00000
|
|
79 4PZ -0.00078 0.00149 -0.00084 0.00259 0.00000
|
|
80 5PX 0.00000 0.00000 0.00000 0.00000 0.00256
|
|
81 5PY 0.00131 -0.00065 -0.00221 0.00201 0.00000
|
|
82 5PZ 0.00325 -0.00649 -0.01297 0.00959 0.00000
|
|
6 7 8 9 10
|
|
6 5PY 0.18858
|
|
7 5PZ 0.00000 0.20638
|
|
8 6PX 0.00000 0.00000 0.06828
|
|
9 6PY 0.04145 0.00000 0.00000 0.00987
|
|
10 6PZ 0.00000 0.03351 0.00000 0.00000 0.03150
|
|
11 7PX 0.00000 0.00000 0.00805 0.00000 0.00000
|
|
12 7PY -0.02841 0.00000 0.00000 -0.00776 0.00000
|
|
13 7PZ 0.00000 0.01500 0.00000 0.00000 -0.00817
|
|
14 8D 0 0.00000 -0.01177 0.00000 0.00000 -0.00215
|
|
15 8D+1 0.00000 0.00000 -0.00816 0.00000 0.00000
|
|
16 8D-1 0.01396 0.00000 0.00000 0.00389 0.00000
|
|
17 8D+2 0.00000 -0.00733 0.00000 0.00000 -0.00051
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.02685 0.00000 0.00000 -0.00334
|
|
20 9D+1 0.00000 0.00000 -0.00302 0.00000 0.00000
|
|
21 9D-1 -0.03926 0.00000 0.00000 -0.00972 0.00000
|
|
22 9D+2 0.00000 0.01570 0.00000 0.00000 -0.00427
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 2 C 1S 0.00000 0.04050 0.00000 0.00000 -0.01579
|
|
25 2S 0.00000 -0.08359 0.00000 0.00000 0.01067
|
|
26 3S 0.00000 -0.11366 0.00000 0.00000 0.01889
|
|
27 4S 0.00000 0.04680 0.00000 0.00000 -0.03942
|
|
28 5PX 0.00000 0.00000 0.10005 0.00000 0.00000
|
|
29 5PY 0.01041 0.00000 0.00000 -0.00966 0.00000
|
|
30 5PZ 0.00000 -0.15308 0.00000 0.00000 -0.07363
|
|
31 6PX 0.00000 0.00000 0.06828 0.00000 0.00000
|
|
32 6PY -0.00966 0.00000 0.00000 -0.00479 0.00000
|
|
33 6PZ 0.00000 -0.07363 0.00000 0.00000 -0.00102
|
|
34 7PX 0.00000 0.00000 0.00805 0.00000 0.00000
|
|
35 7PY 0.02222 0.00000 0.00000 0.00677 0.00000
|
|
36 7PZ 0.00000 0.00905 0.00000 0.00000 -0.00986
|
|
37 8D 0 0.00000 -0.00877 0.00000 0.00000 -0.00442
|
|
38 8D+1 0.00000 0.00000 0.00816 0.00000 0.00000
|
|
39 8D-1 0.01215 0.00000 0.00000 0.00360 0.00000
|
|
40 8D+2 0.00000 -0.00424 0.00000 0.00000 -0.00283
|
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 9D 0 0.00000 0.00621 0.00000 0.00000 0.01227
|
|
43 9D+1 0.00000 0.00000 0.00302 0.00000 0.00000
|
|
44 9D-1 -0.01505 0.00000 0.00000 -0.00586 0.00000
|
|
45 9D+2 0.00000 -0.00079 0.00000 0.00000 0.00814
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 3 H 1S 0.14536 0.08996 0.00000 0.03301 -0.01068
|
|
48 2S 0.14553 0.07152 0.00000 0.03591 -0.00653
|
|
49 3S 0.02283 -0.00099 0.00000 0.00607 0.00157
|
|
50 4PX 0.00000 0.00000 0.00365 0.00000 0.00000
|
|
51 4PY -0.00491 -0.00649 0.00000 -0.00101 0.00160
|
|
52 4PZ -0.00606 0.00103 0.00000 -0.00135 0.00196
|
|
53 5PX 0.00000 0.00000 0.00175 0.00000 0.00000
|
|
54 5PY -0.02560 -0.00270 0.00000 -0.00636 0.00043
|
|
55 5PZ -0.00527 -0.01772 0.00000 -0.00157 0.00052
|
|
56 4 H 1S -0.14536 0.08996 0.00000 -0.03301 -0.01068
|
|
57 2S -0.14553 0.07152 0.00000 -0.03591 -0.00653
|
|
58 3S -0.02283 -0.00099 0.00000 -0.00607 0.00157
|
|
59 4PX 0.00000 0.00000 0.00365 0.00000 0.00000
|
|
60 4PY -0.00491 0.00649 0.00000 -0.00101 -0.00160
|
|
61 4PZ 0.00606 0.00103 0.00000 0.00135 0.00196
|
|
62 5PX 0.00000 0.00000 0.00175 0.00000 0.00000
|
|
63 5PY -0.02560 0.00270 0.00000 -0.00636 -0.00043
|
|
64 5PZ 0.00527 -0.01772 0.00000 0.00157 0.00052
|
|
65 5 H 1S -0.00875 0.02364 0.00000 -0.01119 0.03925
|
|
66 2S -0.05368 0.02070 0.00000 -0.02124 0.03164
|
|
67 3S -0.01529 0.00269 0.00000 -0.00487 -0.00120
|
|
68 4PX 0.00000 0.00000 0.00365 0.00000 0.00000
|
|
69 4PY -0.00136 -0.00030 0.00000 0.00001 -0.00306
|
|
70 4PZ 0.00004 -0.00383 0.00000 -0.00037 0.00016
|
|
71 5PX 0.00000 0.00000 0.00175 0.00000 0.00000
|
|
72 5PY 0.01021 -0.00050 0.00000 0.00391 -0.00121
|
|
73 5PZ -0.00616 0.00716 0.00000 -0.00171 0.00742
|
|
74 6 H 1S 0.00875 0.02364 0.00000 0.01119 0.03925
|
|
75 2S 0.05368 0.02070 0.00000 0.02124 0.03164
|
|
76 3S 0.01529 0.00269 0.00000 0.00487 -0.00120
|
|
77 4PX 0.00000 0.00000 0.00365 0.00000 0.00000
|
|
78 4PY -0.00136 0.00030 0.00000 0.00001 0.00306
|
|
79 4PZ -0.00004 -0.00383 0.00000 0.00037 0.00016
|
|
80 5PX 0.00000 0.00000 0.00175 0.00000 0.00000
|
|
81 5PY 0.01021 0.00050 0.00000 0.00391 0.00121
|
|
82 5PZ 0.00616 0.00716 0.00000 0.00171 0.00742
|
|
11 12 13 14 15
|
|
11 7PX 0.00095
|
|
12 7PY 0.00000 0.00729
|
|
13 7PZ 0.00000 0.00000 0.00549
|
|
14 8D 0 0.00000 0.00000 -0.00081 0.00086
|
|
15 8D+1 -0.00096 0.00000 0.00000 0.00000 0.00098
|
|
16 8D-1 0.00000 -0.00374 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 -0.00080 0.00038 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00499 -0.00115 0.00000
|
|
20 9D+1 -0.00036 0.00000 0.00000 0.00000 0.00036
|
|
21 9D-1 0.00000 0.00809 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00389 -0.00066 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 2 C 1S 0.00000 0.00000 0.00554 -0.00427 0.00000
|
|
25 2S 0.00000 0.00000 -0.01746 0.00853 0.00000
|
|
26 3S 0.00000 0.00000 -0.02382 0.00780 0.00000
|
|
27 4S 0.00000 0.00000 0.02306 -0.00285 0.00000
|
|
28 5PX 0.01179 0.00000 0.00000 0.00000 -0.01196
|
|
29 5PY 0.00000 0.02222 0.00000 0.00000 0.00000
|
|
30 5PZ 0.00000 0.00000 0.00905 0.00877 0.00000
|
|
31 6PX 0.00805 0.00000 0.00000 0.00000 -0.00816
|
|
32 6PY 0.00000 0.00677 0.00000 0.00000 0.00000
|
|
33 6PZ 0.00000 0.00000 -0.00986 0.00442 0.00000
|
|
34 7PX 0.00095 0.00000 0.00000 0.00000 -0.00096
|
|
35 7PY 0.00000 -0.00710 0.00000 0.00000 0.00000
|
|
36 7PZ 0.00000 0.00000 0.00538 -0.00054 0.00000
|
|
37 8D 0 0.00000 0.00000 0.00054 0.00069 0.00000
|
|
38 8D+1 0.00096 0.00000 0.00000 0.00000 -0.00098
|
|
39 8D-1 0.00000 -0.00368 0.00000 0.00000 0.00000
|
|
40 8D+2 0.00000 0.00000 0.00060 0.00020 0.00000
|
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 9D 0 0.00000 0.00000 -0.00430 0.00002 0.00000
|
|
43 9D+1 0.00036 0.00000 0.00000 0.00000 -0.00036
|
|
44 9D-1 0.00000 0.00734 0.00000 0.00000 0.00000
|
|
45 9D+2 0.00000 0.00000 -0.00356 0.00027 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 3 H 1S 0.00000 -0.02402 0.01631 -0.00297 0.00000
|
|
48 2S 0.00000 -0.02974 0.01241 -0.00312 0.00000
|
|
49 3S 0.00000 -0.00553 -0.00081 0.00011 0.00000
|
|
50 4PX 0.00043 0.00000 0.00000 0.00000 -0.00044
|
|
51 4PY 0.00000 0.00060 -0.00149 0.00014 0.00000
|
|
52 4PZ 0.00000 0.00095 -0.00062 -0.00020 0.00000
|
|
53 5PX 0.00021 0.00000 0.00000 0.00000 -0.00021
|
|
54 5PY 0.00000 0.00533 -0.00054 0.00009 0.00000
|
|
55 5PZ 0.00000 0.00161 -0.00263 0.00080 0.00000
|
|
56 4 H 1S 0.00000 0.02402 0.01631 -0.00297 0.00000
|
|
57 2S 0.00000 0.02974 0.01241 -0.00312 0.00000
|
|
58 3S 0.00000 0.00553 -0.00081 0.00011 0.00000
|
|
59 4PX 0.00043 0.00000 0.00000 0.00000 -0.00044
|
|
60 4PY 0.00000 0.00060 0.00149 -0.00014 0.00000
|
|
61 4PZ 0.00000 -0.00095 -0.00062 -0.00020 0.00000
|
|
62 5PX 0.00021 0.00000 0.00000 0.00000 -0.00021
|
|
63 5PY 0.00000 0.00533 0.00054 -0.00009 0.00000
|
|
64 5PZ 0.00000 -0.00161 -0.00263 0.00080 0.00000
|
|
65 5 H 1S 0.00000 0.01977 -0.01361 0.00076 0.00000
|
|
66 2S 0.00000 0.02688 -0.01054 -0.00026 0.00000
|
|
67 3S 0.00000 0.00530 0.00085 -0.00010 0.00000
|
|
68 4PX 0.00043 0.00000 0.00000 0.00000 -0.00044
|
|
69 4PY 0.00000 -0.00041 0.00129 -0.00021 0.00000
|
|
70 4PZ 0.00000 0.00076 -0.00065 0.00036 0.00000
|
|
71 5PX 0.00021 0.00000 0.00000 0.00000 -0.00021
|
|
72 5PY 0.00000 -0.00485 0.00046 -0.00004 0.00000
|
|
73 5PZ 0.00000 0.00164 -0.00214 -0.00021 0.00000
|
|
74 6 H 1S 0.00000 -0.01977 -0.01361 0.00076 0.00000
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61 4PZ -0.00065 -0.00036 0.00000 0.00041 -0.00013
|
|
62 5PX 0.00000 0.00000 0.00021 0.00000 0.00000
|
|
63 5PY 0.00046 0.00004 0.00000 -0.00255 0.00000
|
|
64 5PZ -0.00214 0.00021 0.00000 0.00084 0.00014
|
|
65 5 H 1S -0.01631 -0.00297 0.00000 -0.01191 -0.00422
|
|
66 2S -0.01241 -0.00312 0.00000 -0.01501 -0.00317
|
|
67 3S 0.00081 0.00011 0.00000 -0.00283 0.00007
|
|
68 4PX 0.00000 0.00000 0.00044 0.00000 0.00000
|
|
69 4PY 0.00149 0.00014 0.00000 0.00029 0.00034
|
|
70 4PZ -0.00062 0.00020 0.00000 -0.00047 -0.00003
|
|
71 5PX 0.00000 0.00000 0.00021 0.00000 0.00000
|
|
72 5PY 0.00054 0.00009 0.00000 0.00269 0.00013
|
|
73 5PZ -0.00263 -0.00080 0.00000 -0.00083 -0.00075
|
|
74 6 H 1S -0.01631 -0.00297 0.00000 0.01191 -0.00422
|
|
75 2S -0.01241 -0.00312 0.00000 0.01501 -0.00317
|
|
76 3S 0.00081 0.00011 0.00000 0.00283 0.00007
|
|
77 4PX 0.00000 0.00000 0.00044 0.00000 0.00000
|
|
78 4PY -0.00149 -0.00014 0.00000 0.00029 -0.00034
|
|
79 4PZ -0.00062 0.00020 0.00000 0.00047 -0.00003
|
|
80 5PX 0.00000 0.00000 0.00021 0.00000 0.00000
|
|
81 5PY -0.00054 -0.00009 0.00000 0.00269 -0.00013
|
|
82 5PZ -0.00263 -0.00080 0.00000 0.00083 -0.00075
|
|
41 42 43 44 45
|
|
41 8D-2 0.00000
|
|
42 9D 0 0.00000 0.00632
|
|
43 9D+1 0.00000 0.00000 0.00013
|
|
44 9D-1 0.00000 0.00000 0.00000 0.00975
|
|
45 9D+2 0.00000 0.00435 0.00000 0.00000 0.00315
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 3 H 1S 0.00000 -0.00318 0.00000 -0.01518 -0.00524
|
|
48 2S 0.00000 -0.00365 0.00000 -0.02478 -0.00478
|
|
49 3S 0.00000 0.00090 0.00000 -0.00535 0.00067
|
|
50 4PX 0.00000 0.00000 0.00016 0.00000 0.00000
|
|
51 4PY 0.00000 0.00041 0.00000 0.00016 0.00053
|
|
52 4PZ 0.00000 0.00047 0.00000 0.00054 0.00036
|
|
53 5PX 0.00000 0.00000 0.00008 0.00000 0.00000
|
|
54 5PY 0.00000 0.00015 0.00000 0.00452 0.00019
|
|
55 5PZ 0.00000 0.00047 0.00000 0.00180 0.00086
|
|
56 4 H 1S 0.00000 -0.00318 0.00000 0.01518 -0.00524
|
|
57 2S 0.00000 -0.00365 0.00000 0.02478 -0.00478
|
|
58 3S 0.00000 0.00090 0.00000 0.00535 0.00067
|
|
59 4PX 0.00000 0.00000 0.00016 0.00000 0.00000
|
|
60 4PY 0.00000 -0.00041 0.00000 0.00016 -0.00053
|
|
61 4PZ 0.00000 0.00047 0.00000 -0.00054 0.00036
|
|
62 5PX 0.00000 0.00000 0.00008 0.00000 0.00000
|
|
63 5PY 0.00000 -0.00015 0.00000 0.00452 -0.00019
|
|
64 5PZ 0.00000 0.00047 0.00000 -0.00180 0.00086
|
|
65 5 H 1S 0.00000 0.02250 0.00000 0.03180 0.01529
|
|
66 2S 0.00000 0.01600 0.00000 0.03595 0.01096
|
|
67 3S 0.00000 -0.00052 0.00000 0.00627 -0.00047
|
|
68 4PX 0.00000 0.00000 0.00016 0.00000 0.00000
|
|
69 4PY 0.00000 -0.00199 0.00000 -0.00092 -0.00138
|
|
70 4PZ 0.00000 0.00061 0.00000 0.00129 0.00051
|
|
71 5PX 0.00000 0.00000 0.00008 0.00000 0.00000
|
|
72 5PY 0.00000 -0.00070 0.00000 -0.00639 -0.00049
|
|
73 5PZ 0.00000 0.00361 0.00000 0.00169 0.00241
|
|
74 6 H 1S 0.00000 0.02250 0.00000 -0.03180 0.01529
|
|
75 2S 0.00000 0.01600 0.00000 -0.03595 0.01096
|
|
76 3S 0.00000 -0.00052 0.00000 -0.00627 -0.00047
|
|
77 4PX 0.00000 0.00000 0.00016 0.00000 0.00000
|
|
78 4PY 0.00000 0.00199 0.00000 -0.00092 0.00138
|
|
79 4PZ 0.00000 0.00061 0.00000 -0.00129 0.00051
|
|
80 5PX 0.00000 0.00000 0.00008 0.00000 0.00000
|
|
81 5PY 0.00000 0.00070 0.00000 -0.00639 0.00049
|
|
82 5PZ 0.00000 0.00361 0.00000 -0.00169 0.00241
|
|
46 47 48 49 50
|
|
46 9D-2 0.00000
|
|
47 3 H 1S 0.00000 0.19764
|
|
48 2S 0.00000 0.17479 0.17349
|
|
49 3S 0.00000 0.01769 0.02180 0.00437
|
|
50 4PX 0.00000 0.00000 0.00000 0.00000 0.00020
|
|
51 4PY 0.00000 -0.01127 -0.00841 -0.00037 0.00000
|
|
52 4PZ 0.00000 -0.00731 -0.00620 -0.00069 0.00000
|
|
53 5PX 0.00000 0.00000 0.00000 0.00000 0.00009
|
|
54 5PY 0.00000 -0.02339 -0.02538 -0.00407 0.00000
|
|
55 5PZ 0.00000 -0.01754 -0.01547 -0.00096 0.00000
|
|
56 4 H 1S 0.00000 -0.02943 -0.06057 -0.02047 0.00000
|
|
57 2S 0.00000 -0.06057 -0.09165 -0.02431 0.00000
|
|
58 3S 0.00000 -0.02047 -0.02431 -0.00407 0.00000
|
|
59 4PX 0.00000 0.00000 0.00000 0.00000 0.00020
|
|
60 4PY 0.00000 0.00390 0.00156 -0.00063 0.00000
|
|
61 4PZ 0.00000 0.00207 0.00333 0.00083 0.00000
|
|
62 5PX 0.00000 0.00000 0.00000 0.00000 0.00009
|
|
63 5PY 0.00000 -0.01814 -0.02175 -0.00417 0.00000
|
|
64 5PZ 0.00000 -0.00826 -0.00310 0.00145 0.00000
|
|
65 5 H 1S 0.00000 -0.01818 -0.06076 -0.01072 0.00000
|
|
66 2S 0.00000 -0.06076 -0.09774 -0.01732 0.00000
|
|
67 3S 0.00000 -0.01072 -0.01732 -0.00404 0.00000
|
|
68 4PX 0.00000 0.00000 0.00000 0.00000 0.00020
|
|
69 4PY 0.00000 -0.00051 0.00145 -0.00004 0.00000
|
|
70 4PZ 0.00000 -0.00138 -0.00319 -0.00040 0.00000
|
|
71 5PX 0.00000 0.00000 0.00000 0.00000 0.00009
|
|
72 5PY 0.00000 0.01032 0.01676 0.00343 0.00000
|
|
73 5PZ 0.00000 -0.00548 -0.00737 -0.00076 0.00000
|
|
74 6 H 1S 0.00000 0.02134 0.04850 0.01708 0.00000
|
|
75 2S 0.00000 0.04850 0.08262 0.02183 0.00000
|
|
76 3S 0.00000 0.01708 0.02183 0.00383 0.00000
|
|
77 4PX 0.00000 0.00000 0.00000 0.00000 0.00020
|
|
78 4PY 0.00000 -0.00073 -0.00037 0.00056 0.00000
|
|
79 4PZ 0.00000 -0.00037 0.00071 0.00065 0.00000
|
|
80 5PX 0.00000 0.00000 0.00000 0.00000 0.00009
|
|
81 5PY 0.00000 0.01009 0.01617 0.00364 0.00000
|
|
82 5PZ 0.00000 0.00502 0.00581 0.00172 0.00000
|
|
51 52 53 54 55
|
|
51 4PY 0.00084
|
|
52 4PZ 0.00045 0.00041
|
|
53 5PX 0.00000 0.00000 0.00004
|
|
54 5PY 0.00084 0.00093 0.00000 0.00428
|
|
55 5PZ 0.00120 0.00045 0.00000 0.00152 0.00251
|
|
56 4 H 1S -0.00390 0.00207 0.00000 0.01814 -0.00826
|
|
57 2S -0.00156 0.00333 0.00000 0.02175 -0.00310
|
|
58 3S 0.00063 0.00083 0.00000 0.00417 0.00145
|
|
59 4PX 0.00000 0.00000 0.00009 0.00000 0.00000
|
|
60 4PY -0.00057 -0.00014 0.00000 0.00036 -0.00100
|
|
61 4PZ 0.00014 0.00002 0.00000 -0.00075 0.00009
|
|
62 5PX 0.00000 0.00000 0.00004 0.00000 0.00000
|
|
63 5PY 0.00036 0.00075 0.00000 0.00410 0.00071
|
|
64 5PZ 0.00100 0.00009 0.00000 -0.00071 0.00177
|
|
65 5 H 1S -0.00051 0.00138 0.00000 0.01032 0.00548
|
|
66 2S 0.00145 0.00319 0.00000 0.01676 0.00737
|
|
67 3S -0.00004 0.00040 0.00000 0.00343 0.00076
|
|
68 4PX 0.00000 0.00000 0.00009 0.00000 0.00000
|
|
69 4PY 0.00005 0.00000 0.00000 -0.00013 -0.00025
|
|
70 4PZ 0.00000 -0.00006 0.00000 0.00040 0.00049
|
|
71 5PX 0.00000 0.00000 0.00004 0.00000 0.00000
|
|
72 5PY -0.00013 -0.00040 0.00000 -0.00301 -0.00122
|
|
73 5PZ 0.00025 0.00049 0.00000 0.00122 0.00032
|
|
74 6 H 1S 0.00073 0.00037 0.00000 -0.01009 -0.00502
|
|
75 2S 0.00037 -0.00071 0.00000 -0.01617 -0.00581
|
|
76 3S -0.00056 -0.00065 0.00000 -0.00364 -0.00172
|
|
77 4PX 0.00000 0.00000 0.00009 0.00000 0.00000
|
|
78 4PY 0.00007 0.00007 0.00000 -0.00010 -0.00001
|
|
79 4PZ 0.00007 -0.00008 0.00000 -0.00034 0.00008
|
|
80 5PX 0.00000 0.00000 0.00004 0.00000 0.00000
|
|
81 5PY -0.00010 -0.00034 0.00000 -0.00300 -0.00115
|
|
82 5PZ -0.00001 0.00008 0.00000 -0.00115 -0.00041
|
|
56 57 58 59 60
|
|
56 4 H 1S 0.19764
|
|
57 2S 0.17479 0.17349
|
|
58 3S 0.01769 0.02180 0.00437
|
|
59 4PX 0.00000 0.00000 0.00000 0.00020
|
|
60 4PY 0.01127 0.00841 0.00037 0.00000 0.00084
|
|
61 4PZ -0.00731 -0.00620 -0.00069 0.00000 -0.00045
|
|
62 5PX 0.00000 0.00000 0.00000 0.00009 0.00000
|
|
63 5PY 0.02339 0.02538 0.00407 0.00000 0.00084
|
|
64 5PZ -0.01754 -0.01547 -0.00096 0.00000 -0.00120
|
|
65 5 H 1S 0.02134 0.04850 0.01708 0.00000 -0.00073
|
|
66 2S 0.04850 0.08262 0.02183 0.00000 -0.00037
|
|
67 3S 0.01708 0.02183 0.00383 0.00000 0.00056
|
|
68 4PX 0.00000 0.00000 0.00000 0.00020 0.00000
|
|
69 4PY 0.00073 0.00037 -0.00056 0.00000 0.00007
|
|
70 4PZ -0.00037 0.00071 0.00065 0.00000 -0.00007
|
|
71 5PX 0.00000 0.00000 0.00000 0.00009 0.00000
|
|
72 5PY -0.01009 -0.01617 -0.00364 0.00000 -0.00010
|
|
73 5PZ 0.00502 0.00581 0.00172 0.00000 0.00001
|
|
74 6 H 1S -0.01818 -0.06076 -0.01072 0.00000 0.00051
|
|
75 2S -0.06076 -0.09774 -0.01732 0.00000 -0.00145
|
|
76 3S -0.01072 -0.01732 -0.00404 0.00000 0.00004
|
|
77 4PX 0.00000 0.00000 0.00000 0.00020 0.00000
|
|
78 4PY 0.00051 -0.00145 0.00004 0.00000 0.00005
|
|
79 4PZ -0.00138 -0.00319 -0.00040 0.00000 0.00000
|
|
80 5PX 0.00000 0.00000 0.00000 0.00009 0.00000
|
|
81 5PY -0.01032 -0.01676 -0.00343 0.00000 -0.00013
|
|
82 5PZ -0.00548 -0.00737 -0.00076 0.00000 -0.00025
|
|
61 62 63 64 65
|
|
61 4PZ 0.00041
|
|
62 5PX 0.00000 0.00004
|
|
63 5PY -0.00093 0.00000 0.00428
|
|
64 5PZ 0.00045 0.00000 -0.00152 0.00251
|
|
65 5 H 1S 0.00037 0.00000 0.01009 -0.00502 0.19764
|
|
66 2S -0.00071 0.00000 0.01617 -0.00581 0.17479
|
|
67 3S -0.00065 0.00000 0.00364 -0.00172 0.01769
|
|
68 4PX 0.00000 0.00009 0.00000 0.00000 0.00000
|
|
69 4PY -0.00007 0.00000 -0.00010 0.00001 -0.01127
|
|
70 4PZ -0.00008 0.00000 0.00034 0.00008 0.00731
|
|
71 5PX 0.00000 0.00004 0.00000 0.00000 0.00000
|
|
72 5PY 0.00034 0.00000 -0.00300 0.00115 -0.02339
|
|
73 5PZ 0.00008 0.00000 0.00115 -0.00041 0.01754
|
|
74 6 H 1S 0.00138 0.00000 -0.01032 0.00548 -0.02943
|
|
75 2S 0.00319 0.00000 -0.01676 0.00737 -0.06057
|
|
76 3S 0.00040 0.00000 -0.00343 0.00076 -0.02047
|
|
77 4PX 0.00000 0.00009 0.00000 0.00000 0.00000
|
|
78 4PY 0.00000 0.00000 -0.00013 0.00025 0.00390
|
|
79 4PZ -0.00006 0.00000 -0.00040 0.00049 -0.00207
|
|
80 5PX 0.00000 0.00004 0.00000 0.00000 0.00000
|
|
81 5PY 0.00040 0.00000 -0.00301 0.00122 -0.01814
|
|
82 5PZ 0.00049 0.00000 -0.00122 0.00032 0.00826
|
|
66 67 68 69 70
|
|
66 2S 0.17349
|
|
67 3S 0.02180 0.00437
|
|
68 4PX 0.00000 0.00000 0.00020
|
|
69 4PY -0.00841 -0.00037 0.00000 0.00084
|
|
70 4PZ 0.00620 0.00069 0.00000 -0.00045 0.00041
|
|
71 5PX 0.00000 0.00000 0.00009 0.00000 0.00000
|
|
72 5PY -0.02538 -0.00407 0.00000 0.00084 -0.00093
|
|
73 5PZ 0.01547 0.00096 0.00000 -0.00120 0.00045
|
|
74 6 H 1S -0.06057 -0.02047 0.00000 -0.00390 -0.00207
|
|
75 2S -0.09165 -0.02431 0.00000 -0.00156 -0.00333
|
|
76 3S -0.02431 -0.00407 0.00000 0.00063 -0.00083
|
|
77 4PX 0.00000 0.00000 0.00020 0.00000 0.00000
|
|
78 4PY 0.00156 -0.00063 0.00000 -0.00057 0.00014
|
|
79 4PZ -0.00333 -0.00083 0.00000 -0.00014 0.00002
|
|
80 5PX 0.00000 0.00000 0.00009 0.00000 0.00000
|
|
81 5PY -0.02175 -0.00417 0.00000 0.00036 -0.00075
|
|
82 5PZ 0.00310 -0.00145 0.00000 -0.00100 0.00009
|
|
71 72 73 74 75
|
|
71 5PX 0.00004
|
|
72 5PY 0.00000 0.00428
|
|
73 5PZ 0.00000 -0.00152 0.00251
|
|
74 6 H 1S 0.00000 0.01814 0.00826 0.19764
|
|
75 2S 0.00000 0.02175 0.00310 0.17479 0.17349
|
|
76 3S 0.00000 0.00417 -0.00145 0.01769 0.02180
|
|
77 4PX 0.00009 0.00000 0.00000 0.00000 0.00000
|
|
78 4PY 0.00000 0.00036 0.00100 0.01127 0.00841
|
|
79 4PZ 0.00000 0.00075 0.00009 0.00731 0.00620
|
|
80 5PX 0.00004 0.00000 0.00000 0.00000 0.00000
|
|
81 5PY 0.00000 0.00410 -0.00071 0.02339 0.02538
|
|
82 5PZ 0.00000 0.00071 0.00177 0.01754 0.01547
|
|
76 77 78 79 80
|
|
76 3S 0.00437
|
|
77 4PX 0.00000 0.00020
|
|
78 4PY 0.00037 0.00000 0.00084
|
|
79 4PZ 0.00069 0.00000 0.00045 0.00041
|
|
80 5PX 0.00000 0.00009 0.00000 0.00000 0.00004
|
|
81 5PY 0.00407 0.00000 0.00084 0.00093 0.00000
|
|
82 5PZ 0.00096 0.00000 0.00120 0.00045 0.00000
|
|
81 82
|
|
81 5PY 0.00428
|
|
82 5PZ 0.00152 0.00251
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 C 1S 2.06442
|
|
2 2S -0.02160 0.29088
|
|
3 3S -0.03360 0.18686 0.26354
|
|
4 4S 0.00342 -0.06616 -0.15065 0.19839
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.29318
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.10620
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00359
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 2 C 1S 0.00000 -0.00086 0.00366 -0.00291 0.00000
|
|
25 2S -0.00086 0.01473 -0.02314 0.04597 0.00000
|
|
26 3S 0.00366 -0.02314 -0.08298 0.11996 0.00000
|
|
27 4S -0.00291 0.04597 0.11996 -0.16980 0.00000
|
|
28 5PX 0.00000 0.00000 0.00000 0.00000 0.03641
|
|
29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 5PZ -0.00384 0.04936 0.05676 -0.00691 0.00000
|
|
31 6PX 0.00000 0.00000 0.00000 0.00000 0.04958
|
|
32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 6PZ 0.00411 -0.01207 -0.02319 0.02273 0.00000
|
|
34 7PX 0.00000 0.00000 0.00000 0.00000 0.00283
|
|
35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 7PZ -0.00057 0.00996 0.02252 -0.02170 0.00000
|
|
37 8D 0 -0.00100 0.00596 0.00221 -0.00008 0.00000
|
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00693
|
|
39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 9D 0 0.00182 -0.01085 -0.01629 0.00292 0.00000
|
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00341
|
|
44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 3 H 1S -0.00417 0.05312 0.05514 -0.04604 0.00000
|
|
48 2S -0.00256 0.04240 0.05837 -0.07531 0.00000
|
|
49 3S 0.00013 -0.00098 -0.00386 0.00615 0.00000
|
|
50 4PX 0.00000 0.00000 0.00000 0.00000 0.00240
|
|
51 4PY -0.00078 0.00573 0.00268 -0.00062 0.00000
|
|
52 4PZ -0.00032 0.00238 0.00119 -0.00017 0.00000
|
|
53 5PX 0.00000 0.00000 0.00000 0.00000 0.00159
|
|
54 5PY 0.00028 0.00251 0.00198 -0.00103 0.00000
|
|
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|
|
66 2S 0.00000 -0.00044 0.00000 0.00000 -0.00572
|
|
67 3S 0.00000 -0.00003 0.00000 0.00000 -0.00036
|
|
68 4PX 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
69 4PY 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
70 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00014
|
|
71 5PX 0.00000 0.00000 0.00002 0.00000 0.00000
|
|
72 5PY -0.00001 0.00000 0.00000 -0.00128 0.00000
|
|
73 5PZ 0.00000 -0.00014 0.00000 0.00000 -0.00028
|
|
74 6 H 1S 0.00000 0.00000 0.00000 0.00072 0.00048
|
|
75 2S -0.00001 0.00003 0.00000 0.00422 0.00204
|
|
76 3S 0.00002 0.00004 0.00000 0.00095 0.00060
|
|
77 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 4PZ 0.00000 0.00000 0.00000 0.00002 -0.00001
|
|
80 5PX 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
81 5PY 0.00000 0.00002 0.00000 0.00039 0.00048
|
|
82 5PZ 0.00000 -0.00001 0.00000 0.00048 0.00016
|
|
56 57 58 59 60
|
|
56 4 H 1S 0.39528
|
|
57 2S 0.23942 0.34699
|
|
58 3S 0.01074 0.03085 0.00874
|
|
59 4PX 0.00000 0.00000 0.00000 0.00039
|
|
60 4PY 0.00000 0.00000 0.00000 0.00000 0.00168
|
|
61 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 5PX 0.00000 0.00000 0.00000 0.00009 0.00000
|
|
63 5PY 0.00000 0.00000 0.00000 0.00000 0.00078
|
|
64 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 5 H 1S 0.00001 0.00242 0.00400 0.00000 0.00000
|
|
66 2S 0.00242 0.02074 0.01369 0.00000 -0.00001
|
|
67 3S 0.00400 0.01369 0.00462 0.00000 0.00002
|
|
68 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 4PY 0.00000 -0.00001 0.00002 0.00000 0.00000
|
|
70 4PZ 0.00000 0.00003 0.00004 0.00000 0.00000
|
|
71 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 5PY 0.00072 0.00422 0.00095 0.00000 0.00000
|
|
73 5PZ 0.00048 0.00204 0.00060 0.00000 0.00000
|
|
74 6 H 1S -0.00019 -0.00982 -0.00352 0.00000 0.00000
|
|
75 2S -0.00982 -0.05140 -0.01452 0.00000 0.00000
|
|
76 3S -0.00352 -0.01452 -0.00584 0.00000 0.00000
|
|
77 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 4PZ -0.00002 -0.00044 -0.00003 0.00000 0.00000
|
|
80 5PX 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
81 5PY 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
82 5PZ -0.00198 -0.00572 -0.00036 0.00000 0.00000
|
|
61 62 63 64 65
|
|
61 4PZ 0.00082
|
|
62 5PX 0.00000 0.00009
|
|
63 5PY 0.00000 0.00000 0.00856
|
|
64 5PZ 0.00042 0.00000 0.00000 0.00501
|
|
65 5 H 1S 0.00000 0.00000 0.00072 0.00048 0.39528
|
|
66 2S 0.00003 0.00000 0.00422 0.00204 0.23942
|
|
67 3S 0.00004 0.00000 0.00095 0.00060 0.01074
|
|
68 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 4PZ 0.00000 0.00000 0.00002 -0.00001 0.00000
|
|
71 5PX 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
72 5PY 0.00002 0.00000 0.00039 0.00048 0.00000
|
|
73 5PZ -0.00001 0.00000 0.00048 0.00016 0.00000
|
|
74 6 H 1S -0.00002 0.00000 0.00000 -0.00198 -0.00283
|
|
75 2S -0.00044 0.00000 0.00000 -0.00572 -0.02537
|
|
76 3S -0.00003 0.00000 0.00000 -0.00036 -0.00885
|
|
77 4PX 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
78 4PY 0.00000 0.00000 -0.00001 0.00000 0.00049
|
|
79 4PZ 0.00000 0.00000 0.00000 -0.00014 0.00000
|
|
80 5PX 0.00000 0.00002 0.00000 0.00000 0.00000
|
|
81 5PY 0.00000 0.00000 -0.00128 0.00000 -0.01420
|
|
82 5PZ -0.00014 0.00000 0.00000 -0.00028 0.00000
|
|
66 67 68 69 70
|
|
66 2S 0.34699
|
|
67 3S 0.03085 0.00874
|
|
68 4PX 0.00000 0.00000 0.00039
|
|
69 4PY 0.00000 0.00000 0.00000 0.00168
|
|
70 4PZ 0.00000 0.00000 0.00000 0.00000 0.00082
|
|
71 5PX 0.00000 0.00000 0.00009 0.00000 0.00000
|
|
72 5PY 0.00000 0.00000 0.00000 0.00078 0.00000
|
|
73 5PZ 0.00000 0.00000 0.00000 0.00000 0.00042
|
|
74 6 H 1S -0.02537 -0.00885 0.00000 0.00049 0.00000
|
|
75 2S -0.08749 -0.02574 0.00000 0.00044 0.00000
|
|
76 3S -0.02574 -0.00681 0.00000 -0.00005 0.00000
|
|
77 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 4PY 0.00044 -0.00005 0.00000 0.00011 0.00000
|
|
79 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 5PX 0.00000 0.00000 0.00002 0.00000 0.00000
|
|
81 5PY -0.02379 -0.00186 0.00000 -0.00015 0.00000
|
|
82 5PZ 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
71 72 73 74 75
|
|
71 5PX 0.00009
|
|
72 5PY 0.00000 0.00856
|
|
73 5PZ 0.00000 0.00000 0.00501
|
|
74 6 H 1S 0.00000 -0.01420 0.00000 0.39528
|
|
75 2S 0.00000 -0.02379 0.00000 0.23942 0.34699
|
|
76 3S 0.00000 -0.00186 0.00000 0.01074 0.03085
|
|
77 4PX 0.00002 0.00000 0.00000 0.00000 0.00000
|
|
78 4PY 0.00000 -0.00015 0.00000 0.00000 0.00000
|
|
79 4PZ 0.00000 0.00000 0.00002 0.00000 0.00000
|
|
80 5PX 0.00004 0.00000 0.00000 0.00000 0.00000
|
|
81 5PY 0.00000 -0.00248 0.00000 0.00000 0.00000
|
|
82 5PZ 0.00000 0.00000 0.00151 0.00000 0.00000
|
|
76 77 78 79 80
|
|
76 3S 0.00874
|
|
77 4PX 0.00000 0.00039
|
|
78 4PY 0.00000 0.00000 0.00168
|
|
79 4PZ 0.00000 0.00000 0.00000 0.00082
|
|
80 5PX 0.00000 0.00009 0.00000 0.00000 0.00009
|
|
81 5PY 0.00000 0.00000 0.00078 0.00000 0.00000
|
|
82 5PZ 0.00000 0.00000 0.00000 0.00042 0.00000
|
|
81 82
|
|
81 5PY 0.00856
|
|
82 5PZ 0.00000 0.00501
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 C 1S 1.99935 0.99967 0.99967 0.00000
|
|
2 2S 0.66666 0.33333 0.33333 0.00000
|
|
3 3S 0.43957 0.21979 0.21979 0.00000
|
|
4 4S -0.11974 -0.05987 -0.05987 0.00000
|
|
5 5PX 0.51106 0.25553 0.25553 0.00000
|
|
6 5PY 0.70188 0.35094 0.35094 0.00000
|
|
7 5PZ 0.76312 0.38156 0.38156 0.00000
|
|
8 6PX 0.41471 0.20736 0.20736 0.00000
|
|
9 6PY 0.14324 0.07162 0.07162 0.00000
|
|
10 6PZ -0.01889 -0.00945 -0.00945 0.00000
|
|
11 7PX 0.02884 0.01442 0.01442 0.00000
|
|
12 7PY -0.02369 -0.01185 -0.01185 0.00000
|
|
13 7PZ 0.06647 0.03324 0.03324 0.00000
|
|
14 8D 0 0.01291 0.00646 0.00646 0.00000
|
|
15 8D+1 0.01367 0.00684 0.00684 0.00000
|
|
16 8D-1 0.03098 0.01549 0.01549 0.00000
|
|
17 8D+2 0.00490 0.00245 0.00245 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 -0.01756 -0.00878 -0.00878 0.00000
|
|
20 9D+1 0.00793 0.00396 0.00396 0.00000
|
|
21 9D-1 -0.09464 -0.04732 -0.04732 0.00000
|
|
22 9D+2 -0.01428 -0.00714 -0.00714 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000
|
|
24 2 C 1S 1.99935 0.99967 0.99967 0.00000
|
|
25 2S 0.66666 0.33333 0.33333 0.00000
|
|
26 3S 0.43957 0.21979 0.21979 0.00000
|
|
27 4S -0.11974 -0.05987 -0.05987 0.00000
|
|
28 5PX 0.51106 0.25553 0.25553 0.00000
|
|
29 5PY 0.70188 0.35094 0.35094 0.00000
|
|
30 5PZ 0.76312 0.38156 0.38156 0.00000
|
|
31 6PX 0.41471 0.20736 0.20736 0.00000
|
|
32 6PY 0.14324 0.07162 0.07162 0.00000
|
|
33 6PZ -0.01889 -0.00945 -0.00945 0.00000
|
|
34 7PX 0.02884 0.01442 0.01442 0.00000
|
|
35 7PY -0.02369 -0.01185 -0.01185 0.00000
|
|
36 7PZ 0.06647 0.03324 0.03324 0.00000
|
|
37 8D 0 0.01291 0.00646 0.00646 0.00000
|
|
38 8D+1 0.01367 0.00684 0.00684 0.00000
|
|
39 8D-1 0.03098 0.01549 0.01549 0.00000
|
|
40 8D+2 0.00490 0.00245 0.00245 0.00000
|
|
41 8D-2 0.00000 0.00000 0.00000 0.00000
|
|
42 9D 0 -0.01756 -0.00878 -0.00878 0.00000
|
|
43 9D+1 0.00793 0.00396 0.00396 0.00000
|
|
44 9D-1 -0.09464 -0.04732 -0.04732 0.00000
|
|
45 9D+2 -0.01428 -0.00714 -0.00714 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000
|
|
47 3 H 1S 0.76993 0.38496 0.38496 0.00000
|
|
48 2S 0.47300 0.23650 0.23650 0.00000
|
|
49 3S 0.00678 0.00339 0.00339 0.00000
|
|
50 4PX 0.00555 0.00278 0.00278 0.00000
|
|
51 4PY 0.01638 0.00819 0.00819 0.00000
|
|
52 4PZ 0.00869 0.00435 0.00435 0.00000
|
|
53 5PX 0.00634 0.00317 0.00317 0.00000
|
|
54 5PY -0.02642 -0.01321 -0.01321 0.00000
|
|
55 5PZ -0.01850 -0.00925 -0.00925 0.00000
|
|
56 4 H 1S 0.76993 0.38496 0.38496 0.00000
|
|
57 2S 0.47300 0.23650 0.23650 0.00000
|
|
58 3S 0.00678 0.00339 0.00339 0.00000
|
|
59 4PX 0.00555 0.00278 0.00278 0.00000
|
|
60 4PY 0.01638 0.00819 0.00819 0.00000
|
|
61 4PZ 0.00869 0.00435 0.00435 0.00000
|
|
62 5PX 0.00634 0.00317 0.00317 0.00000
|
|
63 5PY -0.02642 -0.01321 -0.01321 0.00000
|
|
64 5PZ -0.01850 -0.00925 -0.00925 0.00000
|
|
65 5 H 1S 0.76993 0.38496 0.38496 0.00000
|
|
66 2S 0.47300 0.23650 0.23650 0.00000
|
|
67 3S 0.00678 0.00339 0.00339 0.00000
|
|
68 4PX 0.00555 0.00278 0.00278 0.00000
|
|
69 4PY 0.01638 0.00819 0.00819 0.00000
|
|
70 4PZ 0.00869 0.00435 0.00435 0.00000
|
|
71 5PX 0.00634 0.00317 0.00317 0.00000
|
|
72 5PY -0.02642 -0.01321 -0.01321 0.00000
|
|
73 5PZ -0.01850 -0.00925 -0.00925 0.00000
|
|
74 6 H 1S 0.76993 0.38496 0.38496 0.00000
|
|
75 2S 0.47300 0.23650 0.23650 0.00000
|
|
76 3S 0.00678 0.00339 0.00339 0.00000
|
|
77 4PX 0.00555 0.00278 0.00278 0.00000
|
|
78 4PY 0.01638 0.00819 0.00819 0.00000
|
|
79 4PZ 0.00869 0.00435 0.00435 0.00000
|
|
80 5PX 0.00634 0.00317 0.00317 0.00000
|
|
81 5PY -0.02642 -0.01321 -0.01321 0.00000
|
|
82 5PZ -0.01850 -0.00925 -0.00925 0.00000
|
|
Condensed to atoms (all electrons):
|
|
1 2 3 4 5 6
|
|
1 C 4.370700 0.641150 0.312929 0.312929 -0.060595 -0.060595
|
|
2 C 0.641150 4.370700 -0.060595 -0.060595 0.312929 0.312929
|
|
3 H 0.312929 -0.060595 1.332151 -0.296026 -0.132065 0.085345
|
|
4 H 0.312929 -0.060595 -0.296026 1.332151 0.085345 -0.132065
|
|
5 H -0.060595 0.312929 -0.132065 0.085345 1.332151 -0.296026
|
|
6 H -0.060595 0.312929 0.085345 -0.132065 -0.296026 1.332151
|
|
Atomic-Atomic Spin Densities.
|
|
1 2 3 4 5 6
|
|
1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 C 0.483480 0.000000
|
|
2 C 0.483480 0.000000
|
|
3 H -0.241740 0.000000
|
|
4 H -0.241740 0.000000
|
|
5 H -0.241740 0.000000
|
|
6 H -0.241740 0.000000
|
|
Sum of Mulliken charges = 0.00000 0.00000
|
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
|
1 2
|
|
1 C 0.000000 0.000000
|
|
2 C 0.000000 0.000000
|
|
Electronic spatial extent (au): <R**2>= 83.2043
|
|
Charge= 0.0000 electrons
|
|
Dipole moment (field-independent basis, Debye):
|
|
X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000
|
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -16.1393 YY= -12.4695 ZZ= -12.1606
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -2.5495 YY= 1.1203 ZZ= 1.4292
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
|
XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000
|
|
XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
|
|
YYZ= 0.0000 XYZ= 0.0000
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|
XXXX= -21.2883 YYYY= -27.1190 ZZZZ= -68.6994 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -8.8429 XXZZ= -15.9015 YYZZ= -13.1340
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 3.340560446093D+01 E-N=-2.479719026788D+02 KE= 7.791713432725D+01
|
|
Symmetry AG KE= 3.757800428750D+01
|
|
Symmetry B1G KE= 2.361126948756D-33
|
|
Symmetry B2G KE= 2.649182212474D-31
|
|
Symmetry B3G KE= 2.063425687974D+00
|
|
Symmetry AU KE= 3.180857213112D-32
|
|
Symmetry B1U KE= 3.454109512854D+01
|
|
Symmetry B2U KE= 1.831601394064D+00
|
|
Symmetry B3U KE= 1.903007829172D+00
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 (AG)--O -11.239535 16.018942
|
|
2 (B1U)--O -11.237813 16.037893
|
|
3 (AG)--O -1.037241 1.513334
|
|
4 (B1U)--O -0.793217 1.232654
|
|
5 (B2U)--O -0.641496 0.915801
|
|
6 (AG)--O -0.590448 1.256727
|
|
7 (B3G)--O -0.503939 1.031713
|
|
8 (B3U)--O -0.378147 0.951504
|
|
9 (AG)--V 0.040421 0.079951
|
|
10 (B1U)--V 0.050186 0.076260
|
|
11 (B2U)--V 0.051454 0.071147
|
|
12 (B3G)--V 0.070867 0.080319
|
|
13 (B2G)--V 0.102449 0.334876
|
|
14 (B3U)--V 0.120415 0.196336
|
|
15 (AG)--V 0.127479 0.151859
|
|
16 (B1U)--V 0.146760 0.199509
|
|
17 (B2U)--V 0.177489 0.267619
|
|
18 (AG)--V 0.178583 0.275619
|
|
19 (B3G)--V 0.206616 0.286306
|
|
20 (B2G)--V 0.209921 0.842598
|
|
21 (B1U)--V 0.224199 0.337182
|
|
22 (AG)--V 0.252406 0.486574
|
|
23 (B2U)--V 0.292668 0.594376
|
|
24 (B1G)--V 0.327705 0.401493
|
|
25 (B1U)--V 0.328956 0.556104
|
|
26 (AU)--V 0.403211 0.446638
|
|
27 (AG)--V 0.406647 0.613694
|
|
28 (B1U)--V 0.413318 0.625823
|
|
29 (B3U)--V 0.438453 0.560153
|
|
30 (B3G)--V 0.450857 0.692142
|
|
31 (B2U)--V 0.472397 0.633265
|
|
32 (AG)--V 0.532531 0.831880
|
|
33 (B3G)--V 0.541202 0.677636
|
|
34 (B2G)--V 0.548037 0.893918
|
|
35 (B2U)--V 0.559248 0.676152
|
|
36 (AG)--V 0.600977 0.682923
|
|
37 (B3U)--V 0.611820 0.697282
|
|
38 (B2U)--V 0.613165 1.036782
|
|
39 (B1U)--V 0.617576 0.895084
|
|
40 (B3G)--V 0.631763 0.680904
|
|
41 (AG)--V 0.641651 1.103473
|
|
42 (B1G)--V 0.651407 0.727936
|
|
43 (B1U)--V 0.694667 1.424999
|
|
44 (B1U)--V 0.729572 1.205208
|
|
45 (B2G)--V 0.730188 0.881418
|
|
46 (B1U)--V 0.801652 1.535696
|
|
47 (AU)--V 0.847125 0.955212
|
|
48 (B3U)--V 0.882223 1.976186
|
|
49 (B3G)--V 0.885178 1.570972
|
|
50 (AG)--V 0.993003 1.969881
|
|
51 (B2G)--V 1.087982 2.176537
|
|
52 (B2U)--V 1.183692 2.151949
|
|
53 (B1U)--V 1.236808 2.631836
|
|
54 (B3G)--V 1.290222 2.223880
|
|
55 (B2U)--V 1.451819 2.064293
|
|
56 (AG)--V 1.453068 2.099139
|
|
57 (B3U)--V 1.514580 2.104683
|
|
58 (B1G)--V 1.520419 1.985839
|
|
59 (B1U)--V 1.626416 2.300907
|
|
60 (AG)--V 1.691891 2.284393
|
|
61 (B3G)--V 1.764597 2.466240
|
|
62 (AU)--V 1.790627 2.224508
|
|
63 (AG)--V 1.845403 2.417391
|
|
64 (B2G)--V 1.879446 2.457208
|
|
65 (B2U)--V 1.958059 2.387623
|
|
66 (AG)--V 2.010649 2.645576
|
|
67 (B1U)--V 2.061256 2.654744
|
|
68 (B3U)--V 2.095554 2.643990
|
|
69 (B3G)--V 2.122861 2.706929
|
|
70 (B1U)--V 2.133526 2.998583
|
|
71 (B1G)--V 2.136699 2.550229
|
|
72 (B2U)--V 2.161478 2.843429
|
|
73 (B2G)--V 2.395580 2.934203
|
|
74 (AU)--V 2.438238 2.886982
|
|
75 (B1U)--V 2.464496 3.696272
|
|
76 (AG)--V 2.648973 3.611182
|
|
77 (B3G)--V 2.673283 3.663783
|
|
78 (AG)--V 2.797441 3.849903
|
|
79 (B1U)--V 2.809538 3.939963
|
|
80 (B2U)--V 2.897795 4.618965
|
|
81 (B1U)--V 3.411449 4.746335
|
|
82 (B3G)--V 3.494478 4.588067
|
|
Total kinetic energy from orbitals= 7.791713432725D+01
|
|
Isotropic Fermi Contact Couplings
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
|
1 C(13) 0.00000 0.00000 0.00000 0.00000
|
|
2 C(13) 0.00000 0.00000 0.00000 0.00000
|
|
3 H(1) 0.00000 0.00000 0.00000 0.00000
|
|
4 H(1) 0.00000 0.00000 0.00000 0.00000
|
|
5 H(1) 0.00000 0.00000 0.00000 0.00000
|
|
6 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
|
|
4 Atom 0.000000 0.000000 0.000000
|
|
5 Atom 0.000000 0.000000 0.000000
|
|
6 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
|
|
4 Atom 0.000000 0.000000 0.000000
|
|
5 Atom 0.000000 0.000000 0.000000
|
|
6 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 C(13) 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 C(13) 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
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
4 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
|
|
5 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
|
|
6 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 Thu Apr 4 18:08:28 2019, MaxMem= 13421772800 cpu: 5.1
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
|
1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVDZ\C2H4\LOOS\04-Apr-2019
|
|
\0\\#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint\\G2\\0,1\C\C,1,1.3271888
|
|
6\H,1,1.08577456,2,121.95017938\H,1,1.08577456,2,121.95017938,3,180.,0
|
|
\H,2,1.08577456,1,121.95017938,3,0.,0\H,2,1.08577456,1,121.95017938,3,
|
|
180.,0\\Version=ES64L-G09RevD.01\State=1-AG\HF=-78.0436164\MP2=-78.328
|
|
1809\MP3=-78.3534797\PUHF=-78.0436164\PMP2-0=-78.3281809\MP4SDQ=-78.35
|
|
66307\CCSD=-78.3573844\CCSD(T)=-78.3684722\RMSD=8.056e-09\PG=D02H [C2"
|
|
(C1.C1),SG(H4)]\\@
|
|
|
|
|
|
We make a living by what we get,
|
|
we make a life by what we give.
|
|
-- Sir Winston Churchill
|
|
Job cpu time: 0 days 3 hours 4 minutes 48.8 seconds.
|
|
File lengths (MBytes): RWF= 73 Int= 0 D2E= 0 Chk= 2 Scr= 1
|
|
Normal termination of Gaussian 09 at Thu Apr 4 18:08:28 2019.
|