8495 lines
571 KiB
Plaintext
8495 lines
571 KiB
Plaintext
Entering Gaussian System, Link 0=g09
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Input=SiH2_1A1.inp
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Output=SiH2_1A1.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42176/Gau-51337.inp" -scrdir="/mnt/beegfs/tmpdir/42176/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 51338.
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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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30-Mar-2019
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******************************************
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-------------------------------------
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#p ROCCSD(T) cc-pVQZ pop=full gfprint
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-------------------------------------
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1/38=1/1;
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2/12=2,17=6,18=5,40=1/2;
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3/5=16,6=2,11=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 Sat Mar 30 21:39:54 2019, MaxMem= 0 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
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--
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G2
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--
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Symbolic Z-matrix:
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Charge = 0 Multiplicity = 1
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Si
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X 1 1.
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H 1 R 2 A
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H 1 R 2 A 3 180. 0
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Variables:
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R 1.52562
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A 45.67373
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NAtoms= 3 NQM= 3 NQMF= 0 NMMI= 0 NMMIF= 0
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NMic= 0 NMicF= 0.
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Isotopes and Nuclear Properties:
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(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
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in nuclear magnetons)
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Atom 1 2 3
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IAtWgt= 28 1 1
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AtmWgt= 27.9769284 1.0078250 1.0078250
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NucSpn= 0 1 1
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AtZEff= 0.0000000 0.0000000 0.0000000
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NQMom= 0.0000000 0.0000000 0.0000000
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NMagM= 0.0000000 2.7928460 2.7928460
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AtZNuc= 14.0000000 1.0000000 1.0000000
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Leave Link 101 at Sat Mar 30 21:39:54 2019, MaxMem= 33554432 cpu: 0.0
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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 14 0 0.000000 0.000000 0.000000
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2 1 0 1.091384 0.000000 1.066015
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3 1 0 -1.091384 0.000000 1.066015
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---------------------------------------------------------------------
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Distance matrix (angstroms):
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1 2 3
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1 Si 0.000000
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2 H 1.525617 0.000000
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3 H 1.525617 2.182768 0.000000
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Stoichiometry H2Si
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Framework group C2V[C2(Si),SGV(H2)]
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Deg. of freedom 2
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Full point group C2V NOp 4
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Largest Abelian subgroup C2V NOp 4
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Largest concise Abelian subgroup C2 NOp 2
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Standard orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 14 0 0.000000 0.000000 0.133252
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2 1 0 0.000000 1.091384 -0.932763
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3 1 0 0.000000 -1.091384 -0.932763
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---------------------------------------------------------------------
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Rotational constants (GHZ): 236.5318253 210.4974699 111.3782728
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Leave Link 202 at Sat Mar 30 21:39:54 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
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Standard basis: CC-pVQZ (5D, 7F)
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Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
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Ernie: 15 primitive shells out of 91 were deleted.
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AO basis set (Overlap normalization):
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Atom Si1 Shell 1 S 11 bf 1 - 1 0.000000000000 0.000000000000 0.251809438826
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0.5130000000D+06 0.2607781083D-04
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0.7682000000D+05 0.2028157922D-03
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0.1747000000D+05 0.1066649530D-02
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0.4935000000D+04 0.4503842253D-02
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0.1602000000D+04 0.1622782614D-01
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0.5741000000D+03 0.5086354442D-01
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0.2215000000D+03 0.1350620363D+00
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0.9054000000D+02 0.2810096407D+00
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0.3874000000D+02 0.3846002751D+00
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0.1695000000D+02 0.2447731501D+00
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0.6452000000D+01 0.3581541130D-01
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Atom Si1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 0.251809438826
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0.1602000000D+04 -0.9818514227D-04
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0.5741000000D+03 -0.8033937896D-03
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0.2215000000D+03 -0.6276246020D-02
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0.9054000000D+02 -0.3168321153D-01
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0.3874000000D+02 -0.1184442739D+00
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0.1695000000D+02 -0.1631947300D+00
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0.6452000000D+01 0.3276933289D+00
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0.2874000000D+01 0.8386096255D+00
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Atom Si1 Shell 3 S 7 bf 3 - 3 0.000000000000 0.000000000000 0.251809438826
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0.5741000000D+03 -0.4194107713D-04
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0.9054000000D+02 -0.4594478384D-03
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0.3874000000D+02 0.1309605478D-02
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0.1695000000D+02 0.2647771767D-02
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0.6452000000D+01 -0.1120602294D-01
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0.2874000000D+01 -0.2477791054D+00
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0.1250000000D+01 -0.7681163209D+00
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Atom Si1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.251809438826
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0.3599000000D+00 0.1000000000D+01
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Atom Si1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.251809438826
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0.1699000000D+00 0.1000000000D+01
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Atom Si1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 0.251809438826
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0.7066000000D-01 0.1000000000D+01
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Atom Si1 Shell 7 P 7 bf 7 - 9 0.000000000000 0.000000000000 0.251809438826
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0.1122000000D+04 0.4310266760D-03
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0.2660000000D+03 0.3578968253D-02
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0.8592000000D+02 0.1938729574D-01
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0.3233000000D+02 0.7083458531D-01
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0.1337000000D+02 0.2021530634D+00
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0.5800000000D+01 0.3509189081D+00
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0.2559000000D+01 0.5103514540D+00
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Atom Si1 Shell 8 P 7 bf 10 - 12 0.000000000000 0.000000000000 0.251809438826
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0.1122000000D+04 -0.7629940014D-04
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0.8592000000D+02 -0.5735085171D-02
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0.3233000000D+02 -0.1882148056D-01
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0.1337000000D+02 -0.1709703682D+00
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0.5800000000D+01 -0.2560529823D+00
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0.2559000000D+01 -0.1095575212D+01
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0.1124000000D+01 0.1337170357D+01
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Atom Si1 Shell 9 P 1 bf 13 - 15 0.000000000000 0.000000000000 0.251809438826
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0.3988000000D+00 0.1000000000D+01
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Atom Si1 Shell 10 P 1 bf 16 - 18 0.000000000000 0.000000000000 0.251809438826
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0.1533000000D+00 0.1000000000D+01
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Atom Si1 Shell 11 P 1 bf 19 - 21 0.000000000000 0.000000000000 0.251809438826
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0.5728000000D-01 0.1000000000D+01
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Atom Si1 Shell 12 D 1 bf 22 - 26 0.000000000000 0.000000000000 0.251809438826
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0.1200000000D+00 0.1000000000D+01
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Atom Si1 Shell 13 D 1 bf 27 - 31 0.000000000000 0.000000000000 0.251809438826
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0.3020000000D+00 0.1000000000D+01
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Atom Si1 Shell 14 D 1 bf 32 - 36 0.000000000000 0.000000000000 0.251809438826
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0.7600000000D+00 0.1000000000D+01
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Atom Si1 Shell 15 F 1 bf 37 - 43 0.000000000000 0.000000000000 0.251809438826
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0.2120000000D+00 0.1000000000D+01
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Atom Si1 Shell 16 F 1 bf 44 - 50 0.000000000000 0.000000000000 0.251809438826
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0.5410000000D+00 0.1000000000D+01
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Atom Si1 Shell 17 G 1 bf 51 - 59 0.000000000000 0.000000000000 0.251809438826
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0.4610000000D+00 0.1000000000D+01
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Atom H2 Shell 18 S 3 bf 60 - 60 0.000000000000 2.062416893914 -1.762666071784
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0.8264000000D+02 0.2295075779D-01
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0.1241000000D+02 0.1755401181D+00
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0.2824000000D+01 0.8647035510D+00
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Atom H2 Shell 19 S 1 bf 61 - 61 0.000000000000 2.062416893914 -1.762666071784
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0.7977000000D+00 0.1000000000D+01
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Atom H2 Shell 20 S 1 bf 62 - 62 0.000000000000 2.062416893914 -1.762666071784
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0.2581000000D+00 0.1000000000D+01
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Atom H2 Shell 21 S 1 bf 63 - 63 0.000000000000 2.062416893914 -1.762666071784
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0.8989000000D-01 0.1000000000D+01
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Atom H2 Shell 22 P 1 bf 64 - 66 0.000000000000 2.062416893914 -1.762666071784
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0.2292000000D+01 0.1000000000D+01
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Atom H2 Shell 23 P 1 bf 67 - 69 0.000000000000 2.062416893914 -1.762666071784
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0.8380000000D+00 0.1000000000D+01
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Atom H2 Shell 24 P 1 bf 70 - 72 0.000000000000 2.062416893914 -1.762666071784
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0.2920000000D+00 0.1000000000D+01
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Atom H2 Shell 25 D 1 bf 73 - 77 0.000000000000 2.062416893914 -1.762666071784
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0.2062000000D+01 0.1000000000D+01
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Atom H2 Shell 26 D 1 bf 78 - 82 0.000000000000 2.062416893914 -1.762666071784
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0.6620000000D+00 0.1000000000D+01
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Atom H2 Shell 27 F 1 bf 83 - 89 0.000000000000 2.062416893914 -1.762666071784
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0.1397000000D+01 0.1000000000D+01
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Atom H3 Shell 28 S 3 bf 90 - 90 0.000000000000 -2.062416893914 -1.762666071784
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0.8264000000D+02 0.2295075779D-01
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0.1241000000D+02 0.1755401181D+00
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0.2824000000D+01 0.8647035510D+00
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Atom H3 Shell 29 S 1 bf 91 - 91 0.000000000000 -2.062416893914 -1.762666071784
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0.7977000000D+00 0.1000000000D+01
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Atom H3 Shell 30 S 1 bf 92 - 92 0.000000000000 -2.062416893914 -1.762666071784
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0.2581000000D+00 0.1000000000D+01
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Atom H3 Shell 31 S 1 bf 93 - 93 0.000000000000 -2.062416893914 -1.762666071784
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0.8989000000D-01 0.1000000000D+01
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Atom H3 Shell 32 P 1 bf 94 - 96 0.000000000000 -2.062416893914 -1.762666071784
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0.2292000000D+01 0.1000000000D+01
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Atom H3 Shell 33 P 1 bf 97 - 99 0.000000000000 -2.062416893914 -1.762666071784
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0.8380000000D+00 0.1000000000D+01
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Atom H3 Shell 34 P 1 bf 100 - 102 0.000000000000 -2.062416893914 -1.762666071784
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0.2920000000D+00 0.1000000000D+01
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Atom H3 Shell 35 D 1 bf 103 - 107 0.000000000000 -2.062416893914 -1.762666071784
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0.2062000000D+01 0.1000000000D+01
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Atom H3 Shell 36 D 1 bf 108 - 112 0.000000000000 -2.062416893914 -1.762666071784
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0.6620000000D+00 0.1000000000D+01
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Atom H3 Shell 37 F 1 bf 113 - 119 0.000000000000 -2.062416893914 -1.762666071784
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0.1397000000D+01 0.1000000000D+01
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There are 56 symmetry adapted cartesian basis functions of A1 symmetry.
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There are 19 symmetry adapted cartesian basis functions of A2 symmetry.
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There are 28 symmetry adapted cartesian basis functions of B1 symmetry.
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There are 41 symmetry adapted cartesian basis functions of B2 symmetry.
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There are 44 symmetry adapted basis functions of A1 symmetry.
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There are 17 symmetry adapted basis functions of A2 symmetry.
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There are 24 symmetry adapted basis functions of B1 symmetry.
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There are 34 symmetry adapted basis functions of B2 symmetry.
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119 basis functions, 207 primitive gaussians, 144 cartesian basis functions
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8 alpha electrons 8 beta electrons
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nuclear repulsion energy 9.9545476203 Hartrees.
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IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
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ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
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IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
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NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F
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Integral buffers will be 131072 words long.
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Raffenetti 2 integral format.
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Two-electron integral symmetry is turned on.
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Leave Link 301 at Sat Mar 30 21:39:54 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
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NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
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NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
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One-electron integrals computed using PRISM.
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One-electron integral symmetry used in STVInt
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NBasis= 119 RedAO= T EigKep= 6.00D-04 NBF= 44 17 24 34
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NBsUse= 119 1.00D-06 EigRej= -1.00D+00 NBFU= 44 17 24 34
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Leave Link 302 at Sat Mar 30 21:39:54 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
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DipDrv: MaxL=1.
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Leave Link 303 at Sat Mar 30 21:39:54 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 5.73D-02 ExpMax= 5.13D+05 ExpMxC= 1.60D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
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Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
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HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
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ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
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FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
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NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
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wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
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NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
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Petite list used in FoFCou.
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Harris En= -289.763264055014
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JPrj=0 DoOrth=F DoCkMO=F.
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Initial guess orbital symmetries:
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Occupied (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1)
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Virtual (B1) (B2) (A1) (A1) (B2) (A1) (A1) (A2) (B1) (B1)
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(B2) (A1) (A1) (B2) (A2) (B2) (A1) (B1) (B2) (A1)
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(B1) (A1) (A2) (B1) (A1) (B2) (B1) (A1) (B2) (B1)
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(A2) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (A2) (A1)
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(B2) (A2) (B1) (B1) (A1) (A2) (B1) (A1) (B2) (B1)
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(A1) (A1) (B2) (A1) (B2) (B1) (A2) (B2) (A2) (A1)
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(B2) (B1) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (B1)
|
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(A1) (A2) (B2) (A1) (B2) (B1) (A2) (B2) (B1) (A1)
|
|
(B2) (A2) (A1) (B1) (A1) (B2) (A2) (B2) (B1) (A1)
|
|
(A1) (B2) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (A2)
|
|
(A1) (B1) (B2) (A2) (B2) (B1) (A1) (B2) (A1) (B2)
|
|
(A1)
|
|
The electronic state of the initial guess is 1-A1.
|
|
Leave Link 401 at Sat Mar 30 21:39:54 2019, MaxMem= 33554432 cpu: 0.1
|
|
(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=32044790.
|
|
IVT= 82890 IEndB= 82890 NGot= 33554432 MDV= 20552206
|
|
LenX= 20552206 LenY= 20531029
|
|
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= 7140 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
|
|
Cycle 1 Pass 1 IDiag 1:
|
|
E= -290.006798330256
|
|
DIIS: error= 6.25D-02 at cycle 1 NSaved= 1.
|
|
NSaved= 1 IEnMin= 1 EnMin= -290.006798330256 IErMin= 1 ErrMin= 6.25D-02
|
|
ErrMax= 6.25D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-01 BMatP= 1.11D-01
|
|
IDIUse=3 WtCom= 3.75D-01 WtEn= 6.25D-01
|
|
Coeff-Com: 0.100D+01
|
|
Coeff-En: 0.100D+01
|
|
Coeff: 0.100D+01
|
|
Gap= 0.360 Goal= None Shift= 0.000
|
|
GapD= 0.360 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
|
|
Damping current iteration by 5.00D-01
|
|
RMSDP=1.57D-03 MaxDP=4.90D-02 OVMax= 4.79D-02
|
|
|
|
Cycle 2 Pass 1 IDiag 1:
|
|
E= -290.019810170935 Delta-E= -0.013011840679 Rises=F Damp=T
|
|
DIIS: error= 3.05D-02 at cycle 2 NSaved= 2.
|
|
NSaved= 2 IEnMin= 2 EnMin= -290.019810170935 IErMin= 2 ErrMin= 3.05D-02
|
|
ErrMax= 3.05D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.72D-02 BMatP= 1.11D-01
|
|
IDIUse=3 WtCom= 6.95D-01 WtEn= 3.05D-01
|
|
Coeff-Com: -0.971D+00 0.197D+01
|
|
Coeff-En: 0.000D+00 0.100D+01
|
|
Coeff: -0.674D+00 0.167D+01
|
|
Gap= 0.341 Goal= None Shift= 0.000
|
|
RMSDP=1.20D-03 MaxDP=4.22D-02 DE=-1.30D-02 OVMax= 6.71D-03
|
|
|
|
Cycle 3 Pass 1 IDiag 1:
|
|
E= -290.033634323851 Delta-E= -0.013824152916 Rises=F Damp=F
|
|
DIIS: error= 9.86D-04 at cycle 3 NSaved= 3.
|
|
NSaved= 3 IEnMin= 3 EnMin= -290.033634323851 IErMin= 3 ErrMin= 9.86D-04
|
|
ErrMax= 9.86D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.30D-05 BMatP= 2.72D-02
|
|
IDIUse=3 WtCom= 9.90D-01 WtEn= 9.86D-03
|
|
Coeff-Com: 0.194D+00-0.404D+00 0.121D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.192D+00-0.400D+00 0.121D+01
|
|
Gap= 0.342 Goal= None Shift= 0.000
|
|
RMSDP=1.22D-04 MaxDP=3.40D-03 DE=-1.38D-02 OVMax= 4.27D-03
|
|
|
|
Cycle 4 Pass 1 IDiag 1:
|
|
E= -290.033703956617 Delta-E= -0.000069632766 Rises=F Damp=F
|
|
DIIS: error= 2.87D-04 at cycle 4 NSaved= 4.
|
|
NSaved= 4 IEnMin= 4 EnMin= -290.033703956617 IErMin= 4 ErrMin= 2.87D-04
|
|
ErrMax= 2.87D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-06 BMatP= 3.30D-05
|
|
IDIUse=3 WtCom= 9.97D-01 WtEn= 2.87D-03
|
|
Coeff-Com: -0.256D-01 0.554D-01-0.311D+00 0.128D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.255D-01 0.552D-01-0.310D+00 0.128D+01
|
|
Gap= 0.342 Goal= None Shift= 0.000
|
|
RMSDP=3.56D-05 MaxDP=1.28D-03 DE=-6.96D-05 OVMax= 1.41D-03
|
|
|
|
Cycle 5 Pass 1 IDiag 1:
|
|
E= -290.033708925949 Delta-E= -0.000004969332 Rises=F Damp=F
|
|
DIIS: error= 6.16D-05 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -290.033708925949 IErMin= 5 ErrMin= 6.16D-05
|
|
ErrMax= 6.16D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.91D-08 BMatP= 1.33D-06
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.230D-02 0.407D-02 0.226D-01-0.288D+00 0.126D+01
|
|
Coeff: -0.230D-02 0.407D-02 0.226D-01-0.288D+00 0.126D+01
|
|
Gap= 0.342 Goal= None Shift= 0.000
|
|
RMSDP=7.43D-06 MaxDP=3.51D-04 DE=-4.97D-06 OVMax= 3.39D-04
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
E= -290.033709146649 Delta-E= -0.000000220700 Rises=F Damp=F
|
|
DIIS: error= 8.79D-06 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -290.033709146649 IErMin= 6 ErrMin= 8.79D-06
|
|
ErrMax= 8.79D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-09 BMatP= 4.91D-08
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.166D-02-0.330D-02 0.454D-02 0.438D-01-0.393D+00 0.135D+01
|
|
Coeff: 0.166D-02-0.330D-02 0.454D-02 0.438D-01-0.393D+00 0.135D+01
|
|
Gap= 0.342 Goal= None Shift= 0.000
|
|
RMSDP=1.20D-06 MaxDP=4.76D-05 DE=-2.21D-07 OVMax= 5.96D-05
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
E= -290.033709153821 Delta-E= -0.000000007172 Rises=F Damp=F
|
|
DIIS: error= 6.70D-07 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -290.033709153821 IErMin= 7 ErrMin= 6.70D-07
|
|
ErrMax= 6.70D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-11 BMatP= 1.74D-09
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.250D-03 0.507D-03-0.136D-02-0.275D-03 0.330D-01-0.205D+00
|
|
Coeff-Com: 0.117D+01
|
|
Coeff: -0.250D-03 0.507D-03-0.136D-02-0.275D-03 0.330D-01-0.205D+00
|
|
Coeff: 0.117D+01
|
|
Gap= 0.342 Goal= None Shift= 0.000
|
|
RMSDP=1.91D-07 MaxDP=7.33D-06 DE=-7.17D-09 OVMax= 4.66D-06
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
E= -290.033709153881 Delta-E= -0.000000000060 Rises=F Damp=F
|
|
DIIS: error= 6.96D-08 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -290.033709153881 IErMin= 8 ErrMin= 6.96D-08
|
|
ErrMax= 6.96D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.23D-13 BMatP= 1.87D-11
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.117D-04-0.246D-04 0.139D-03-0.559D-03 0.329D-03 0.112D-01
|
|
Coeff-Com: -0.169D+00 0.116D+01
|
|
Coeff: 0.117D-04-0.246D-04 0.139D-03-0.559D-03 0.329D-03 0.112D-01
|
|
Coeff: -0.169D+00 0.116D+01
|
|
Gap= 0.342 Goal= None Shift= 0.000
|
|
RMSDP=2.73D-08 MaxDP=7.59D-07 DE=-5.99D-11 OVMax= 5.60D-07
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
E= -290.033709153883 Delta-E= -0.000000000002 Rises=F Damp=F
|
|
DIIS: error= 1.38D-08 at cycle 9 NSaved= 9.
|
|
NSaved= 9 IEnMin= 9 EnMin= -290.033709153883 IErMin= 9 ErrMin= 1.38D-08
|
|
ErrMax= 1.38D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.03D-15 BMatP= 2.23D-13
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.306D-05-0.590D-05-0.740D-05 0.165D-03-0.839D-03 0.164D-02
|
|
Coeff-Com: 0.172D-01-0.256D+00 0.124D+01
|
|
Coeff: 0.306D-05-0.590D-05-0.740D-05 0.165D-03-0.839D-03 0.164D-02
|
|
Coeff: 0.172D-01-0.256D+00 0.124D+01
|
|
Gap= 0.342 Goal= None Shift= 0.000
|
|
RMSDP=4.88D-09 MaxDP=1.83D-07 DE=-1.53D-12 OVMax= 1.85D-07
|
|
|
|
SCF Done: E(ROHF) = -290.033709154 A.U. after 9 cycles
|
|
NFock= 9 Conv=0.49D-08 -V/T= 2.0000
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 2.900212084240D+02 PE=-7.116783126491D+02 EE= 1.216688474508D+02
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 0.0000, after 0.0000
|
|
Leave Link 502 at Sat Mar 30 21:39:58 2019, MaxMem= 33554432 cpu: 3.0
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
|
Windowed orbitals will be sorted by symmetry type.
|
|
GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1
|
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
ExpMin= 5.73D-02 ExpMax= 5.13D+05 ExpMxC= 1.60D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
|
|
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
|
Largest valence mixing into a core orbital is 3.40D-04
|
|
Largest core mixing into a valence orbital is 8.72D-05
|
|
Largest valence mixing into a core orbital is 3.40D-04
|
|
Largest core mixing into a valence orbital is 8.72D-05
|
|
Range of M.O.s used for correlation: 6 119
|
|
NBasis= 119 NAE= 8 NBE= 8 NFC= 5 NFV= 0
|
|
NROrb= 114 NOA= 3 NOB= 3 NVA= 111 NVB= 111
|
|
|
|
**** Warning!!: The largest alpha MO coefficient is 0.13224719D+02
|
|
|
|
|
|
**** Warning!!: The largest beta MO coefficient is 0.13224719D+02
|
|
|
|
Singles contribution to E2= -0.1762994888D-14
|
|
Leave Link 801 at Sat Mar 30 21:39:59 2019, MaxMem= 33554432 cpu: 1.6
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
|
Semi-Direct transformation.
|
|
ModeAB= 4 MOrb= 3 LenV= 32925913
|
|
LASXX= 553354 LTotXX= 553354 LenRXX= 1125232
|
|
LTotAB= 571878 MaxLAS= 2410416 LenRXY= 0
|
|
NonZer= 1678586 LenScr= 2949120 LnRSAI= 2410416
|
|
LnScr1= 4325376 LExtra= 0 Total= 10810144
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=1 Pass 1: I= 1 to 3.
|
|
(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= 3 LenV= 32925913
|
|
LASXX= 553354 LTotXX= 553354 LenRXX= 1093993
|
|
LTotAB= 540639 MaxLAS= 2410416 LenRXY= 0
|
|
NonZer= 1647347 LenScr= 2949120 LnRSAI= 2410416
|
|
LnScr1= 4325376 LExtra= 0 Total= 10778905
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=2 Pass 1: I= 1 to 3.
|
|
(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 = 0.3238881721D-02 E2= -0.5917004127D-02
|
|
alpha-beta T2 = 0.5026634830D-01 E2= -0.1049008107D+00
|
|
beta-beta T2 = 0.3238881721D-02 E2= -0.5917004127D-02
|
|
ANorm= 0.1027980599D+01
|
|
E2 = -0.1167348190D+00 EUMP2 = -0.29015044397283D+03
|
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
|
E(PUHF)= -0.29003370915D+03 E(PMP2)= -0.29015044397D+03
|
|
Leave Link 804 at Sat Mar 30 21:40:07 2019, MaxMem= 33554432 cpu: 7.3
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
|
CIDS: MDV= 33554432.
|
|
Frozen-core window: NFC= 5 NFV= 0.
|
|
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
|
Using original routines for 1st iteration, S=T.
|
|
Using DD4UQ or CC4UQ for 2nd and later iterations.
|
|
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=31963464.
|
|
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= 7140 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
CCSD(T)
|
|
=======
|
|
Iterations= 50 Convergence= 0.100D-06
|
|
Iteration Nr. 1
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
|
NAB= 9 NAA= 3 NBB= 3.
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
|
NAB= 9 NAA= 3 NBB= 3.
|
|
MP4(R+Q)= 0.22769337D-01
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 3.0208913D-02 conv= 1.00D-05.
|
|
RLE energy= -0.1137234148
|
|
E3= -0.19678191D-01 EROMP3= -0.29017012216D+03
|
|
E4(SDQ)= -0.40728484D-02 ROMP4(SDQ)= -0.29017419501D+03
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.11364367 E(Corr)= -290.14735283
|
|
NORM(A)= 0.10261916D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
|
NAB= 9 NAA= 3 NBB= 3.
|
|
Norm of the A-vectors is 1.9795664D-01 conv= 1.00D-05.
|
|
RLE energy= -0.1164739753
|
|
DE(Corr)= -0.13281491 E(CORR)= -290.16652407 Delta=-1.92D-02
|
|
NORM(A)= 0.10278809D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
|
NAB= 9 NAA= 3 NBB= 3.
|
|
Norm of the A-vectors is 1.7933394D-01 conv= 1.00D-05.
|
|
RLE energy= -0.1300199508
|
|
DE(Corr)= -0.13364509 E(CORR)= -290.16735424 Delta=-8.30D-04
|
|
NORM(A)= 0.10382728D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
|
NAB= 9 NAA= 3 NBB= 3.
|
|
Norm of the A-vectors is 8.7264090D-02 conv= 1.00D-05.
|
|
RLE energy= -0.1389542402
|
|
DE(Corr)= -0.13792504 E(CORR)= -290.17163419 Delta=-4.28D-03
|
|
NORM(A)= 0.10479241D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
|
NAB= 9 NAA= 3 NBB= 3.
|
|
Norm of the A-vectors is 2.3157938D-02 conv= 1.00D-05.
|
|
RLE energy= -0.1397638376
|
|
DE(Corr)= -0.14105278 E(CORR)= -290.17476193 Delta=-3.13D-03
|
|
NORM(A)= 0.10492373D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
|
NAB= 9 NAA= 3 NBB= 3.
|
|
Norm of the A-vectors is 1.6898713D-02 conv= 1.00D-05.
|
|
RLE energy= -0.1421361021
|
|
DE(Corr)= -0.14134381 E(CORR)= -290.17505297 Delta=-2.91D-04
|
|
NORM(A)= 0.10521140D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
|
NAB= 9 NAA= 3 NBB= 3.
|
|
Norm of the A-vectors is 1.1638906D-03 conv= 1.00D-05.
|
|
RLE energy= -0.1420923310
|
|
DE(Corr)= -0.14211439 E(CORR)= -290.17582355 Delta=-7.71D-04
|
|
NORM(A)= 0.10520591D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
|
NAB= 9 NAA= 3 NBB= 3.
|
|
Norm of the A-vectors is 4.2151760D-04 conv= 1.00D-05.
|
|
RLE energy= -0.1421045695
|
|
DE(Corr)= -0.14209755 E(CORR)= -290.17580671 Delta= 1.68D-05
|
|
NORM(A)= 0.10520823D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
|
NAB= 9 NAA= 3 NBB= 3.
|
|
Norm of the A-vectors is 1.3239127D-04 conv= 1.00D-05.
|
|
RLE energy= -0.1421021830
|
|
DE(Corr)= -0.14210267 E(CORR)= -290.17581183 Delta=-5.12D-06
|
|
NORM(A)= 0.10520840D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
|
NAB= 9 NAA= 3 NBB= 3.
|
|
Norm of the A-vectors is 4.0769702D-05 conv= 1.00D-05.
|
|
RLE energy= -0.1421023983
|
|
DE(Corr)= -0.14210238 E(CORR)= -290.17581154 Delta= 2.89D-07
|
|
NORM(A)= 0.10520843D+01
|
|
Iteration Nr. 11
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
|
NAB= 9 NAA= 3 NBB= 3.
|
|
Norm of the A-vectors is 1.3432295D-05 conv= 1.00D-05.
|
|
RLE energy= -0.1421022829
|
|
DE(Corr)= -0.14210249 E(CORR)= -290.17581164 Delta=-1.08D-07
|
|
NORM(A)= 0.10520836D+01
|
|
Iteration Nr. 12
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
|
NAB= 9 NAA= 3 NBB= 3.
|
|
Norm of the A-vectors is 3.3016303D-06 conv= 1.00D-05.
|
|
RLE energy= -0.1421023146
|
|
DE(Corr)= -0.14210232 E(CORR)= -290.17581148 Delta= 1.67D-07
|
|
NORM(A)= 0.10520835D+01
|
|
Iteration Nr. 13
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
|
NAB= 9 NAA= 3 NBB= 3.
|
|
Norm of the A-vectors is 1.2355713D-06 conv= 1.00D-05.
|
|
RLE energy= -0.1421023330
|
|
DE(Corr)= -0.14210232 E(CORR)= -290.17581148 Delta=-1.10D-09
|
|
NORM(A)= 0.10520835D+01
|
|
CI/CC converged in 13 iterations to DelEn=-1.10D-09 Conv= 1.00D-07 ErrA1= 1.24D-06 Conv= 1.00D-05
|
|
Largest amplitude= 9.42D-02
|
|
Time for triples= 49.56 seconds.
|
|
T4(CCSD)= -0.42603746D-02
|
|
T5(CCSD)= 0.95893806D-04
|
|
CCSD(T)= -0.29017997596D+03
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Sat Mar 30 21:44:52 2019, MaxMem= 33554432 cpu: 59.5
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
|
|
|
**********************************************************************
|
|
|
|
Population analysis using the SCF density.
|
|
|
|
**********************************************************************
|
|
|
|
Orbital symmetries:
|
|
Occupied (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1)
|
|
Virtual (B1) (B2) (A1) (A1) (B2) (B1) (A1) (A1) (A2) (B1)
|
|
(B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B2)
|
|
(B1) (A1) (A2) (B1) (B2) (A1) (B1) (A1) (B2) (A2)
|
|
(B1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (A1) (A2)
|
|
(B1) (A2) (B2) (B1) (A1) (A2) (B1) (B2) (A1) (B1)
|
|
(A1) (B2) (A1) (A1) (B1) (A2) (B2) (B2) (A2) (A1)
|
|
(B2) (B1) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (B1)
|
|
(A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (B2) (A1)
|
|
(B2) (A2) (A1) (B1) (A1) (B2) (A2) (B1) (B2) (A1)
|
|
(A1) (B2) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (A2)
|
|
(A1) (B1) (B2) (A2) (B2) (B1) (A1) (B2) (A1) (B2)
|
|
(A1)
|
|
The electronic state is 1-A1.
|
|
Alpha occ. eigenvalues -- -68.80058 -6.14614 -4.24953 -4.24751 -4.24671
|
|
Alpha occ. eigenvalues -- -0.67321 -0.45644 -0.33959
|
|
Alpha virt. eigenvalues -- 0.00231 0.11628 0.14786 0.18305 0.21307
|
|
Alpha virt. eigenvalues -- 0.23168 0.23978 0.26842 0.27210 0.27465
|
|
Alpha virt. eigenvalues -- 0.32767 0.37524 0.50558 0.51935 0.69952
|
|
Alpha virt. eigenvalues -- 0.72080 0.73271 0.73496 0.77600 0.77620
|
|
Alpha virt. eigenvalues -- 0.79089 0.83086 0.83428 0.83646 0.89815
|
|
Alpha virt. eigenvalues -- 0.90262 0.98765 0.99246 1.00711 1.06755
|
|
Alpha virt. eigenvalues -- 1.07117 1.11329 1.17890 1.22124 1.37492
|
|
Alpha virt. eigenvalues -- 1.42905 1.78099 1.81848 2.00507 2.01381
|
|
Alpha virt. eigenvalues -- 2.06647 2.07052 2.08506 2.10874 2.15479
|
|
Alpha virt. eigenvalues -- 2.20748 2.21536 2.22014 2.22820 2.27240
|
|
Alpha virt. eigenvalues -- 2.28075 2.33493 2.33832 2.38960 2.40989
|
|
Alpha virt. eigenvalues -- 2.43329 2.43844 2.54185 2.59227 2.60876
|
|
Alpha virt. eigenvalues -- 2.62555 2.71215 2.74945 2.78858 2.82468
|
|
Alpha virt. eigenvalues -- 2.84336 2.90576 3.16498 3.18662 3.32925
|
|
Alpha virt. eigenvalues -- 3.49260 3.52424 3.54546 3.63459 3.67238
|
|
Alpha virt. eigenvalues -- 5.19117 6.10533 6.12100 6.12238 6.16377
|
|
Alpha virt. eigenvalues -- 6.24279 6.32238 6.42313 6.51058 6.58712
|
|
Alpha virt. eigenvalues -- 6.61528 6.69813 6.71250 6.71532 6.76038
|
|
Alpha virt. eigenvalues -- 7.08415 7.24962 7.77918 7.88176 8.15140
|
|
Alpha virt. eigenvalues -- 8.15241 8.15706 8.22023 8.30651 8.31827
|
|
Alpha virt. eigenvalues -- 8.43780 8.44165 8.46501 8.87581 8.88424
|
|
Alpha virt. eigenvalues -- 8.92913 9.08573 9.23279 9.23710 10.08111
|
|
Alpha virt. eigenvalues -- 11.93149
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
(A1)--O (A1)--O (B1)--O (B2)--O (A1)--O
|
|
Eigenvalues -- -68.80058 -6.14614 -4.24953 -4.24751 -4.24671
|
|
1 1 Si 1S 1.00046 -0.26694 0.00000 0.00000 -0.00138
|
|
2 2S -0.00475 0.52499 0.00000 0.00000 0.00422
|
|
3 3S -0.00258 -0.51872 0.00000 0.00000 -0.00216
|
|
4 4S -0.00054 0.02821 0.00000 0.00000 -0.00346
|
|
5 5S -0.00050 -0.00542 0.00000 0.00000 0.00578
|
|
6 6S -0.00029 0.00353 0.00000 0.00000 -0.00007
|
|
7 7PX 0.00000 0.00000 1.06683 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 1.06651 0.00000
|
|
9 7PZ -0.00019 -0.00538 0.00000 0.00000 1.06650
|
|
10 8PX 0.00000 0.00000 0.15223 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.15024 0.00000
|
|
12 8PZ -0.00013 -0.00110 0.00000 0.00000 0.14958
|
|
13 9PX 0.00000 0.00000 0.02187 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.01996 0.00000
|
|
15 9PZ 0.00035 -0.00064 0.00000 0.00000 0.01890
|
|
16 10PX 0.00000 0.00000 -0.00282 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 -0.00378 0.00000
|
|
18 10PZ 0.00043 -0.00192 0.00000 0.00000 -0.00432
|
|
19 11PX 0.00000 0.00000 0.00088 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00072 0.00000
|
|
21 11PZ 0.00004 -0.00043 0.00000 0.00000 0.00067
|
|
22 12D 0 -0.00004 0.00005 0.00000 0.00000 0.00012
|
|
23 12D+1 0.00000 0.00000 -0.00019 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00044 0.00000
|
|
25 12D+2 0.00007 -0.00014 0.00000 0.00000 -0.00033
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 -0.00011 0.00129 0.00000 0.00000 0.00191
|
|
28 13D+1 0.00000 0.00000 0.00132 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00179 0.00000
|
|
30 13D+2 0.00021 -0.00141 0.00000 0.00000 -0.00036
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 -0.00001 -0.00130 0.00000 0.00000 -0.00163
|
|
33 14D+1 0.00000 0.00000 -0.00153 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 -0.00104 0.00000
|
|
35 14D+2 0.00000 0.00137 0.00000 0.00000 -0.00029
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 -0.00002 0.00006 0.00000 0.00000 0.00016
|
|
38 15F+1 0.00000 0.00000 0.00022 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00000 -0.00028 0.00000
|
|
40 15F+2 -0.00009 0.00056 0.00000 0.00000 0.00021
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 -0.00016 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 -0.00005 0.00000
|
|
44 16F 0 -0.00003 0.00000 0.00000 0.00000 -0.00060
|
|
45 16F+1 0.00000 0.00000 -0.00067 0.00000 0.00000
|
|
46 16F-1 0.00000 0.00000 0.00000 -0.00047 0.00000
|
|
47 16F+2 -0.00011 0.00007 0.00000 0.00000 0.00062
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00061 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00060 0.00000
|
|
51 17G 0 0.00004 -0.00008 0.00000 0.00000 -0.00003
|
|
52 17G+1 0.00000 0.00000 0.00002 0.00000 0.00000
|
|
53 17G-1 0.00000 0.00000 0.00000 0.00007 0.00000
|
|
54 17G+2 0.00006 -0.00020 0.00000 0.00000 -0.00024
|
|
55 17G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 17G+3 0.00000 0.00000 -0.00014 0.00000 0.00000
|
|
57 17G-3 0.00000 0.00000 0.00000 -0.00018 0.00000
|
|
58 17G+4 -0.00002 0.00004 0.00000 0.00000 0.00001
|
|
59 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 2 H 1S -0.00001 0.00006 0.00000 0.00014 -0.00017
|
|
61 2S -0.00001 0.00023 0.00000 0.00070 -0.00040
|
|
62 3S 0.00056 -0.00143 0.00000 0.00232 -0.00324
|
|
63 4S 0.00011 -0.00100 0.00000 -0.00005 -0.00001
|
|
64 5PX 0.00000 0.00000 -0.00002 0.00000 0.00000
|
|
65 5PY 0.00002 0.00001 0.00000 -0.00002 0.00000
|
|
66 5PZ -0.00002 -0.00002 0.00000 0.00004 -0.00002
|
|
67 6PX 0.00000 0.00000 0.00017 0.00000 0.00000
|
|
68 6PY -0.00007 -0.00006 0.00000 -0.00043 0.00047
|
|
69 6PZ 0.00008 0.00007 0.00000 0.00044 -0.00033
|
|
70 7PX 0.00000 0.00000 0.00024 0.00000 0.00000
|
|
71 7PY -0.00020 0.00073 0.00000 -0.00041 0.00114
|
|
72 7PZ 0.00019 -0.00054 0.00000 0.00050 -0.00054
|
|
73 8D 0 0.00000 0.00001 0.00000 0.00005 -0.00003
|
|
74 8D+1 0.00000 0.00000 0.00002 0.00000 0.00000
|
|
75 8D-1 0.00001 -0.00006 0.00000 -0.00013 0.00009
|
|
76 8D+2 0.00000 -0.00005 0.00000 -0.00006 0.00003
|
|
77 8D-2 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
78 9D 0 0.00003 0.00005 0.00000 0.00005 0.00010
|
|
79 9D+1 0.00000 0.00000 0.00012 0.00000 0.00000
|
|
80 9D-1 -0.00009 -0.00002 0.00000 -0.00017 0.00030
|
|
81 9D+2 -0.00005 0.00008 0.00000 -0.00008 0.00033
|
|
82 9D-2 0.00000 0.00000 -0.00015 0.00000 0.00000
|
|
83 10F 0 0.00000 -0.00003 0.00000 0.00002 0.00003
|
|
84 10F+1 0.00000 0.00000 0.00002 0.00000 0.00000
|
|
85 10F-1 -0.00001 -0.00010 0.00000 -0.00004 0.00002
|
|
86 10F+2 -0.00001 -0.00010 0.00000 -0.00002 0.00008
|
|
87 10F-2 0.00000 0.00000 -0.00005 0.00000 0.00000
|
|
88 10F+3 0.00000 0.00000 -0.00004 0.00000 0.00000
|
|
89 10F-3 0.00000 0.00004 0.00000 0.00001 -0.00006
|
|
90 3 H 1S -0.00001 0.00006 0.00000 -0.00014 -0.00017
|
|
91 2S -0.00001 0.00023 0.00000 -0.00070 -0.00040
|
|
92 3S 0.00056 -0.00143 0.00000 -0.00232 -0.00324
|
|
93 4S 0.00011 -0.00100 0.00000 0.00005 -0.00001
|
|
94 5PX 0.00000 0.00000 -0.00002 0.00000 0.00000
|
|
95 5PY -0.00002 -0.00001 0.00000 -0.00002 0.00000
|
|
96 5PZ -0.00002 -0.00002 0.00000 -0.00004 -0.00002
|
|
97 6PX 0.00000 0.00000 0.00017 0.00000 0.00000
|
|
98 6PY 0.00007 0.00006 0.00000 -0.00043 -0.00047
|
|
99 6PZ 0.00008 0.00007 0.00000 -0.00044 -0.00033
|
|
100 7PX 0.00000 0.00000 0.00024 0.00000 0.00000
|
|
101 7PY 0.00020 -0.00073 0.00000 -0.00041 -0.00114
|
|
102 7PZ 0.00019 -0.00054 0.00000 -0.00050 -0.00054
|
|
103 8D 0 0.00000 0.00001 0.00000 -0.00005 -0.00003
|
|
104 8D+1 0.00000 0.00000 0.00002 0.00000 0.00000
|
|
105 8D-1 -0.00001 0.00006 0.00000 -0.00013 -0.00009
|
|
106 8D+2 0.00000 -0.00005 0.00000 0.00006 0.00003
|
|
107 8D-2 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
108 9D 0 0.00003 0.00005 0.00000 -0.00005 0.00010
|
|
109 9D+1 0.00000 0.00000 0.00012 0.00000 0.00000
|
|
110 9D-1 0.00009 0.00002 0.00000 -0.00017 -0.00030
|
|
111 9D+2 -0.00005 0.00008 0.00000 0.00008 0.00033
|
|
112 9D-2 0.00000 0.00000 0.00015 0.00000 0.00000
|
|
113 10F 0 0.00000 -0.00003 0.00000 -0.00002 0.00003
|
|
114 10F+1 0.00000 0.00000 0.00002 0.00000 0.00000
|
|
115 10F-1 0.00001 0.00010 0.00000 -0.00004 -0.00002
|
|
116 10F+2 -0.00001 -0.00010 0.00000 0.00002 0.00008
|
|
117 10F-2 0.00000 0.00000 0.00005 0.00000 0.00000
|
|
118 10F+3 0.00000 0.00000 -0.00004 0.00000 0.00000
|
|
119 10F-3 0.00000 -0.00004 0.00000 0.00001 0.00006
|
|
6 7 8 9 10
|
|
(A1)--O (B2)--O (A1)--O (B1)--V (B2)--V
|
|
Eigenvalues -- -0.67321 -0.45644 -0.33959 0.00231 0.11628
|
|
1 1 Si 1S 0.05514 0.00000 0.03367 0.00000 0.00000
|
|
2 2S -0.11760 0.00000 -0.07360 0.00000 0.00000
|
|
3 3S 0.29373 0.00000 0.18906 0.00000 0.00000
|
|
4 4S 0.20963 0.00000 0.14089 0.00000 0.00000
|
|
5 5S 0.43534 0.00000 0.33933 0.00000 0.00000
|
|
6 6S 0.11334 0.00000 0.31601 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 0.00000 -0.17821 0.00000
|
|
8 7PY 0.00000 -0.16195 0.00000 0.00000 -0.06597
|
|
9 7PZ 0.05955 0.00000 -0.17858 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 -0.02056 0.00000
|
|
11 8PY 0.00000 -0.01409 0.00000 0.00000 -0.01042
|
|
12 8PZ 0.00589 0.00000 -0.01346 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 0.22463 0.00000
|
|
14 9PY 0.00000 0.19429 0.00000 0.00000 0.10581
|
|
15 9PZ -0.06270 0.00000 0.22423 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 0.27188 0.00000
|
|
17 10PY 0.00000 0.24386 0.00000 0.00000 0.11403
|
|
18 10PZ -0.04028 0.00000 0.35490 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.64505 0.00000
|
|
20 11PY 0.00000 0.05106 0.00000 0.00000 1.86215
|
|
21 11PZ 0.00305 0.00000 0.15414 0.00000 0.00000
|
|
22 12D 0 0.00535 0.00000 -0.01086 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 -0.01130 0.00000
|
|
24 12D-1 0.00000 -0.04139 0.00000 0.00000 -0.22720
|
|
25 12D+2 -0.00634 0.00000 0.02574 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00489 0.00000 -0.01449 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00341 0.00000
|
|
29 13D-1 0.00000 -0.06003 0.00000 0.00000 0.11203
|
|
30 13D+2 -0.01331 0.00000 0.02579 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00628 0.00000 -0.00821 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 -0.00233 0.00000
|
|
34 14D-1 0.00000 -0.04083 0.00000 0.00000 0.02851
|
|
35 14D+2 -0.01135 0.00000 0.01406 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00233 0.00000 -0.00881 0.00000 0.00000
|
|
38 15F+1 0.00000 0.00000 0.00000 -0.01015 0.00000
|
|
39 15F-1 0.00000 0.00517 0.00000 0.00000 0.02899
|
|
40 15F+2 0.00311 0.00000 -0.00221 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00785 0.00000
|
|
43 15F-3 0.00000 0.00184 0.00000 0.00000 -0.01370
|
|
44 16F 0 0.00291 0.00000 -0.00376 0.00000 0.00000
|
|
45 16F+1 0.00000 0.00000 0.00000 -0.00148 0.00000
|
|
46 16F-1 0.00000 0.01032 0.00000 0.00000 -0.01914
|
|
47 16F+2 0.00752 0.00000 -0.00515 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00159 0.00000
|
|
50 16F-3 0.00000 -0.00321 0.00000 0.00000 0.00975
|
|
51 17G 0 -0.00210 0.00000 0.00170 0.00000 0.00000
|
|
52 17G+1 0.00000 0.00000 0.00000 0.00029 0.00000
|
|
53 17G-1 0.00000 -0.00069 0.00000 0.00000 -0.00152
|
|
54 17G+2 -0.00211 0.00000 0.00101 0.00000 0.00000
|
|
55 17G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 17G+3 0.00000 0.00000 0.00000 -0.00142 0.00000
|
|
57 17G-3 0.00000 0.00088 0.00000 0.00000 -0.00286
|
|
58 17G+4 0.00033 0.00000 0.00005 0.00000 0.00000
|
|
59 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 2 H 1S 0.03753 0.05092 -0.02775 0.00000 -0.02064
|
|
61 2S 0.09588 0.13375 -0.07330 0.00000 -0.06364
|
|
62 3S 0.16528 0.23799 -0.13033 0.00000 -0.11208
|
|
63 4S 0.05150 0.13217 -0.10114 0.00000 -1.45592
|
|
64 5PX 0.00000 0.00000 0.00000 0.00076 0.00000
|
|
65 5PY -0.00139 -0.00119 0.00078 0.00000 0.00257
|
|
66 5PZ 0.00131 0.00173 0.00009 0.00000 -0.00343
|
|
67 6PX 0.00000 0.00000 0.00000 0.00819 0.00000
|
|
68 6PY -0.00723 -0.00361 0.00408 0.00000 -0.00910
|
|
69 6PZ 0.00589 0.00723 0.00088 0.00000 0.02117
|
|
70 7PX 0.00000 0.00000 0.00000 0.01033 0.00000
|
|
71 7PY -0.01452 -0.00931 0.00624 0.00000 0.03611
|
|
72 7PZ 0.01313 0.01640 0.00196 0.00000 -0.03975
|
|
73 8D 0 0.00010 0.00025 0.00008 0.00000 -0.00064
|
|
74 8D+1 0.00000 0.00000 0.00000 -0.00006 0.00000
|
|
75 8D-1 -0.00033 -0.00059 0.00012 0.00000 0.00049
|
|
76 8D+2 -0.00023 -0.00031 0.00021 0.00000 0.00033
|
|
77 8D-2 0.00000 0.00000 0.00000 0.00004 0.00000
|
|
78 9D 0 0.00004 0.00101 0.00134 0.00000 0.00467
|
|
79 9D+1 0.00000 0.00000 0.00000 0.00257 0.00000
|
|
80 9D-1 -0.00237 -0.00108 -0.00010 0.00000 -0.00304
|
|
81 9D+2 -0.00125 0.00114 0.00042 0.00000 -0.00223
|
|
82 9D-2 0.00000 0.00000 0.00000 -0.00256 0.00000
|
|
83 10F 0 -0.00010 0.00011 0.00007 0.00000 -0.00018
|
|
84 10F+1 0.00000 0.00000 0.00000 0.00006 0.00000
|
|
85 10F-1 -0.00003 0.00005 -0.00013 0.00000 -0.00001
|
|
86 10F+2 -0.00017 0.00029 0.00004 0.00000 -0.00023
|
|
87 10F-2 0.00000 0.00000 0.00000 -0.00015 0.00000
|
|
88 10F+3 0.00000 0.00000 0.00000 -0.00010 0.00000
|
|
89 10F-3 0.00007 -0.00025 -0.00005 0.00000 0.00028
|
|
90 3 H 1S 0.03753 -0.05092 -0.02775 0.00000 0.02064
|
|
91 2S 0.09588 -0.13375 -0.07330 0.00000 0.06364
|
|
92 3S 0.16528 -0.23799 -0.13033 0.00000 0.11208
|
|
93 4S 0.05150 -0.13217 -0.10114 0.00000 1.45592
|
|
94 5PX 0.00000 0.00000 0.00000 0.00076 0.00000
|
|
95 5PY 0.00139 -0.00119 -0.00078 0.00000 0.00257
|
|
96 5PZ 0.00131 -0.00173 0.00009 0.00000 0.00343
|
|
97 6PX 0.00000 0.00000 0.00000 0.00819 0.00000
|
|
98 6PY 0.00723 -0.00361 -0.00408 0.00000 -0.00910
|
|
99 6PZ 0.00589 -0.00723 0.00088 0.00000 -0.02117
|
|
100 7PX 0.00000 0.00000 0.00000 0.01033 0.00000
|
|
101 7PY 0.01452 -0.00931 -0.00624 0.00000 0.03611
|
|
102 7PZ 0.01313 -0.01640 0.00196 0.00000 0.03975
|
|
103 8D 0 0.00010 -0.00025 0.00008 0.00000 0.00064
|
|
104 8D+1 0.00000 0.00000 0.00000 -0.00006 0.00000
|
|
105 8D-1 0.00033 -0.00059 -0.00012 0.00000 0.00049
|
|
106 8D+2 -0.00023 0.00031 0.00021 0.00000 -0.00033
|
|
107 8D-2 0.00000 0.00000 0.00000 -0.00004 0.00000
|
|
108 9D 0 0.00004 -0.00101 0.00134 0.00000 -0.00467
|
|
109 9D+1 0.00000 0.00000 0.00000 0.00257 0.00000
|
|
110 9D-1 0.00237 -0.00108 0.00010 0.00000 -0.00304
|
|
111 9D+2 -0.00125 -0.00114 0.00042 0.00000 0.00223
|
|
112 9D-2 0.00000 0.00000 0.00000 0.00256 0.00000
|
|
113 10F 0 -0.00010 -0.00011 0.00007 0.00000 0.00018
|
|
114 10F+1 0.00000 0.00000 0.00000 0.00006 0.00000
|
|
115 10F-1 0.00003 0.00005 0.00013 0.00000 -0.00001
|
|
116 10F+2 -0.00017 -0.00029 0.00004 0.00000 0.00023
|
|
117 10F-2 0.00000 0.00000 0.00000 0.00015 0.00000
|
|
118 10F+3 0.00000 0.00000 0.00000 -0.00010 0.00000
|
|
119 10F-3 -0.00007 -0.00025 0.00005 0.00000 0.00028
|
|
11 12 13 14 15
|
|
(A1)--V (A1)--V (B2)--V (B1)--V (A1)--V
|
|
Eigenvalues -- 0.14786 0.18305 0.21307 0.23168 0.23978
|
|
1 1 Si 1S 0.02729 0.01105 0.00000 0.00000 -0.00813
|
|
2 2S -0.06871 -0.05360 0.00000 0.00000 0.04877
|
|
3 3S 0.14702 0.02101 0.00000 0.00000 -0.01218
|
|
4 4S -0.07616 -0.94065 0.00000 0.00000 0.08975
|
|
5 5S 0.78822 3.16320 0.00000 0.00000 -0.75203
|
|
6 6S 2.75476 -1.19605 0.00000 0.00000 2.82213
|
|
7 7PX 0.00000 0.00000 0.00000 -0.12415 0.00000
|
|
8 7PY 0.00000 0.00000 -0.14454 0.00000 0.00000
|
|
9 7PZ 0.03448 0.09074 0.00000 0.00000 0.09456
|
|
10 8PX 0.00000 0.00000 0.00000 0.03973 0.00000
|
|
11 8PY 0.00000 0.00000 -0.00555 0.00000 0.00000
|
|
12 8PZ 0.01389 0.01655 0.00000 0.00000 -0.01191
|
|
13 9PX 0.00000 0.00000 0.00000 -0.03562 0.00000
|
|
14 9PY 0.00000 0.00000 0.09807 0.00000 0.00000
|
|
15 9PZ -0.07905 -0.07648 0.00000 0.00000 -0.02198
|
|
16 10PX 0.00000 0.00000 0.00000 1.42402 0.00000
|
|
17 10PY 0.00000 0.00000 2.19817 0.00000 0.00000
|
|
18 10PZ -0.27298 -1.71491 0.00000 0.00000 -1.53759
|
|
19 11PX 0.00000 0.00000 0.00000 -1.41484 0.00000
|
|
20 11PY 0.00000 0.00000 -0.50165 0.00000 0.00000
|
|
21 11PZ -2.15267 1.16316 0.00000 0.00000 0.19510
|
|
22 12D 0 0.18006 0.14168 0.00000 0.00000 -0.10320
|
|
23 12D+1 0.00000 0.00000 0.00000 0.03105 0.00000
|
|
24 12D-1 0.00000 0.00000 -0.31435 0.00000 0.00000
|
|
25 12D+2 -0.16171 -0.31305 0.00000 0.00000 0.30991
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 -0.02162 0.14476 0.00000 0.00000 0.11291
|
|
28 13D+1 0.00000 0.00000 0.00000 -0.02520 0.00000
|
|
29 13D-1 0.00000 0.00000 -0.48898 0.00000 0.00000
|
|
30 13D+2 0.03235 -0.25139 0.00000 0.00000 -0.18187
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 -0.00304 -0.00314 0.00000 0.00000 -0.03192
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00318 0.00000
|
|
34 14D-1 0.00000 0.00000 0.05048 0.00000 0.00000
|
|
35 14D+2 0.01376 -0.00414 0.00000 0.00000 0.07259
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 -0.00081 0.03930 0.00000 0.00000 0.03152
|
|
38 15F+1 0.00000 0.00000 0.00000 -0.00475 0.00000
|
|
39 15F-1 0.00000 0.00000 0.13927 0.00000 0.00000
|
|
40 15F+2 0.04705 0.17188 0.00000 0.00000 0.10744
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00409 0.00000
|
|
43 15F-3 0.00000 0.00000 -0.07254 0.00000 0.00000
|
|
44 16F 0 -0.00050 0.02146 0.00000 0.00000 0.00630
|
|
45 16F+1 0.00000 0.00000 0.00000 -0.00133 0.00000
|
|
46 16F-1 0.00000 0.00000 0.05078 0.00000 0.00000
|
|
47 16F+2 -0.00653 0.06791 0.00000 0.00000 0.01819
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 -0.00077 0.00000
|
|
50 16F-3 0.00000 0.00000 -0.02310 0.00000 0.00000
|
|
51 17G 0 0.00367 -0.02671 0.00000 0.00000 -0.00923
|
|
52 17G+1 0.00000 0.00000 0.00000 -0.00039 0.00000
|
|
53 17G-1 0.00000 0.00000 -0.00243 0.00000 0.00000
|
|
54 17G+2 -0.00058 -0.04622 0.00000 0.00000 -0.02384
|
|
55 17G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 17G+3 0.00000 0.00000 0.00000 0.00669 0.00000
|
|
57 17G-3 0.00000 0.00000 0.03401 0.00000 0.00000
|
|
58 17G+4 -0.00015 0.01127 0.00000 0.00000 0.00691
|
|
59 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 2 H 1S -0.00867 0.01510 0.00511 0.00000 -0.00743
|
|
61 2S -0.05712 0.05057 0.00896 0.00000 0.00244
|
|
62 3S -0.03901 -0.65657 -0.61026 0.00000 -0.47902
|
|
63 4S -2.36504 -0.25044 -1.34923 0.00000 -1.01446
|
|
64 5PX 0.00000 0.00000 0.00000 0.00463 0.00000
|
|
65 5PY 0.00453 -0.00485 -0.00036 0.00000 -0.00123
|
|
66 5PZ -0.00203 0.00280 0.00338 0.00000 -0.00139
|
|
67 6PX 0.00000 0.00000 0.00000 -0.01301 0.00000
|
|
68 6PY -0.03519 0.00821 -0.00988 0.00000 -0.00447
|
|
69 6PZ 0.01691 0.00043 0.00263 0.00000 0.00583
|
|
70 7PX 0.00000 0.00000 0.00000 0.03033 0.00000
|
|
71 7PY 0.15255 0.34052 0.35119 0.00000 0.19362
|
|
72 7PZ -0.09642 -0.33093 -0.34389 0.00000 -0.19240
|
|
73 8D 0 0.00049 0.00105 0.00297 0.00000 -0.00081
|
|
74 8D+1 0.00000 0.00000 0.00000 0.00185 0.00000
|
|
75 8D-1 -0.00164 -0.00625 -0.00657 0.00000 -0.00197
|
|
76 8D+2 -0.00105 -0.00444 -0.00261 0.00000 -0.00155
|
|
77 8D-2 0.00000 0.00000 0.00000 -0.00177 0.00000
|
|
78 9D 0 -0.00280 -0.01262 -0.02111 0.00000 -0.00162
|
|
79 9D+1 0.00000 0.00000 0.00000 -0.00819 0.00000
|
|
80 9D-1 0.00878 0.05654 0.05851 0.00000 0.02194
|
|
81 9D+2 0.00694 0.03460 0.02554 0.00000 0.01496
|
|
82 9D-2 0.00000 0.00000 0.00000 0.00772 0.00000
|
|
83 10F 0 0.00012 0.00008 0.00062 0.00000 -0.00046
|
|
84 10F+1 0.00000 0.00000 0.00000 -0.00005 0.00000
|
|
85 10F-1 -0.00004 0.00243 0.00126 0.00000 0.00075
|
|
86 10F+2 0.00040 0.00163 0.00190 0.00000 0.00054
|
|
87 10F-2 0.00000 0.00000 0.00000 -0.00004 0.00000
|
|
88 10F+3 0.00000 0.00000 0.00000 -0.00004 0.00000
|
|
89 10F-3 -0.00032 -0.00059 -0.00102 0.00000 -0.00062
|
|
90 3 H 1S -0.00867 0.01510 -0.00511 0.00000 -0.00743
|
|
91 2S -0.05712 0.05057 -0.00896 0.00000 0.00244
|
|
92 3S -0.03901 -0.65657 0.61026 0.00000 -0.47902
|
|
93 4S -2.36504 -0.25044 1.34923 0.00000 -1.01446
|
|
94 5PX 0.00000 0.00000 0.00000 0.00463 0.00000
|
|
95 5PY -0.00453 0.00485 -0.00036 0.00000 0.00123
|
|
96 5PZ -0.00203 0.00280 -0.00338 0.00000 -0.00139
|
|
97 6PX 0.00000 0.00000 0.00000 -0.01301 0.00000
|
|
98 6PY 0.03519 -0.00821 -0.00988 0.00000 0.00447
|
|
99 6PZ 0.01691 0.00043 -0.00263 0.00000 0.00583
|
|
100 7PX 0.00000 0.00000 0.00000 0.03033 0.00000
|
|
101 7PY -0.15255 -0.34052 0.35119 0.00000 -0.19362
|
|
102 7PZ -0.09642 -0.33093 0.34389 0.00000 -0.19240
|
|
103 8D 0 0.00049 0.00105 -0.00297 0.00000 -0.00081
|
|
104 8D+1 0.00000 0.00000 0.00000 0.00185 0.00000
|
|
105 8D-1 0.00164 0.00625 -0.00657 0.00000 0.00197
|
|
106 8D+2 -0.00105 -0.00444 0.00261 0.00000 -0.00155
|
|
107 8D-2 0.00000 0.00000 0.00000 0.00177 0.00000
|
|
108 9D 0 -0.00280 -0.01262 0.02111 0.00000 -0.00162
|
|
109 9D+1 0.00000 0.00000 0.00000 -0.00819 0.00000
|
|
110 9D-1 -0.00878 -0.05654 0.05851 0.00000 -0.02194
|
|
111 9D+2 0.00694 0.03460 -0.02554 0.00000 0.01496
|
|
112 9D-2 0.00000 0.00000 0.00000 -0.00772 0.00000
|
|
113 10F 0 0.00012 0.00008 -0.00062 0.00000 -0.00046
|
|
114 10F+1 0.00000 0.00000 0.00000 -0.00005 0.00000
|
|
115 10F-1 0.00004 -0.00243 0.00126 0.00000 -0.00075
|
|
116 10F+2 0.00040 0.00163 -0.00190 0.00000 0.00054
|
|
117 10F-2 0.00000 0.00000 0.00000 0.00004 0.00000
|
|
118 10F+3 0.00000 0.00000 0.00000 -0.00004 0.00000
|
|
119 10F-3 0.00032 0.00059 -0.00102 0.00000 0.00062
|
|
16 17 18 19 20
|
|
(A1)--V (A2)--V (B1)--V (B2)--V (A1)--V
|
|
Eigenvalues -- 0.26842 0.27210 0.27465 0.32767 0.37524
|
|
1 1 Si 1S 0.00041 0.00000 0.00000 0.00000 -0.01795
|
|
2 2S -0.00094 0.00000 0.00000 0.00000 0.06861
|
|
3 3S 0.00235 0.00000 0.00000 0.00000 -0.07375
|
|
4 4S -0.04378 0.00000 0.00000 0.00000 -0.33004
|
|
5 5S 0.19184 0.00000 0.00000 0.00000 -0.50646
|
|
6 6S -0.30330 0.00000 0.00000 0.00000 8.80224
|
|
7 7PX 0.00000 0.00000 -0.01080 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 -0.04749 0.00000
|
|
9 7PZ -0.00898 0.00000 0.00000 0.00000 -0.00173
|
|
10 8PX 0.00000 0.00000 -0.00400 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.02228 0.00000
|
|
12 8PZ -0.00072 0.00000 0.00000 0.00000 0.01202
|
|
13 9PX 0.00000 0.00000 0.03015 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.06798 0.00000
|
|
15 9PZ 0.02101 0.00000 0.00000 0.00000 0.06411
|
|
16 10PX 0.00000 0.00000 -0.04094 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 -1.61229 0.00000
|
|
18 10PZ -0.08599 0.00000 0.00000 0.00000 -2.23411
|
|
19 11PX 0.00000 0.00000 0.01240 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 -2.77415 0.00000
|
|
21 11PZ 0.11776 0.00000 0.00000 0.00000 -2.94370
|
|
22 12D 0 1.01907 0.00000 0.00000 0.00000 0.88532
|
|
23 12D+1 0.00000 0.00000 1.07702 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 2.36731 0.00000
|
|
25 12D+2 0.48267 0.00000 0.00000 0.00000 -1.64350
|
|
26 12D-2 0.00000 1.08271 0.00000 0.00000 0.00000
|
|
27 13D 0 -0.07048 0.00000 0.00000 0.00000 0.14726
|
|
28 13D+1 0.00000 0.00000 -0.12076 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.48748 0.00000
|
|
30 13D+2 -0.04514 0.00000 0.00000 0.00000 -0.24644
|
|
31 13D-2 0.00000 -0.12047 0.00000 0.00000 0.00000
|
|
32 14D 0 0.10467 0.00000 0.00000 0.00000 0.02963
|
|
33 14D+1 0.00000 0.00000 0.12147 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.05622 0.00000
|
|
35 14D+2 0.04667 0.00000 0.00000 0.00000 -0.06144
|
|
36 14D-2 0.00000 0.11997 0.00000 0.00000 0.00000
|
|
37 15F 0 -0.11480 0.00000 0.00000 0.00000 0.09908
|
|
38 15F+1 0.00000 0.00000 -0.04724 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00000 -0.44498 0.00000
|
|
40 15F+2 -0.04314 0.00000 0.00000 0.00000 0.46481
|
|
41 15F-2 0.00000 -0.08169 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.03749 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.19372 0.00000
|
|
44 16F 0 0.01001 0.00000 0.00000 0.00000 0.00711
|
|
45 16F+1 0.00000 0.00000 0.00444 0.00000 0.00000
|
|
46 16F-1 0.00000 0.00000 0.00000 -0.02359 0.00000
|
|
47 16F+2 0.00770 0.00000 0.00000 0.00000 0.02546
|
|
48 16F-2 0.00000 0.00766 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 -0.00383 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00965 0.00000
|
|
51 17G 0 0.00440 0.00000 0.00000 0.00000 -0.02969
|
|
52 17G+1 0.00000 0.00000 -0.00419 0.00000 0.00000
|
|
53 17G-1 0.00000 0.00000 0.00000 0.01729 0.00000
|
|
54 17G+2 -0.00230 0.00000 0.00000 0.00000 -0.05149
|
|
55 17G-2 0.00000 0.00571 0.00000 0.00000 0.00000
|
|
56 17G+3 0.00000 0.00000 -0.00487 0.00000 0.00000
|
|
57 17G-3 0.00000 0.00000 0.00000 -0.03937 0.00000
|
|
58 17G+4 -0.00397 0.00000 0.00000 0.00000 0.01242
|
|
59 17G-4 0.00000 -0.00088 0.00000 0.00000 0.00000
|
|
60 2 H 1S -0.00207 0.00000 0.00000 -0.02403 0.00878
|
|
61 2S 0.02054 0.00000 0.00000 -0.11409 0.12788
|
|
62 3S -0.07199 0.00000 0.00000 1.06214 -1.30877
|
|
63 4S 0.16271 0.00000 0.00000 3.93150 -4.56953
|
|
64 5PX 0.00000 0.00044 -0.00007 0.00000 0.00000
|
|
65 5PY 0.00031 0.00000 0.00000 -0.00253 0.00661
|
|
66 5PZ 0.00084 0.00000 0.00000 0.00708 -0.00510
|
|
67 6PX 0.00000 0.01787 -0.01825 0.00000 0.00000
|
|
68 6PY -0.02248 0.00000 0.00000 0.02588 -0.04122
|
|
69 6PZ -0.02279 0.00000 0.00000 -0.04126 0.03055
|
|
70 7PX 0.00000 -0.05265 0.04641 0.00000 0.00000
|
|
71 7PY 0.09668 0.00000 0.00000 -0.52003 0.61723
|
|
72 7PZ 0.06258 0.00000 0.00000 0.53230 -0.55472
|
|
73 8D 0 -0.00192 0.00000 0.00000 0.00031 0.00164
|
|
74 8D+1 0.00000 0.00170 0.00001 0.00000 0.00000
|
|
75 8D-1 0.00034 0.00000 0.00000 0.00640 -0.00304
|
|
76 8D+2 -0.00292 0.00000 0.00000 0.00209 -0.00472
|
|
77 8D-2 0.00000 -0.00041 0.00175 0.00000 0.00000
|
|
78 9D 0 0.00372 0.00000 0.00000 0.00489 -0.01311
|
|
79 9D+1 0.00000 -0.00335 -0.00186 0.00000 0.00000
|
|
80 9D-1 -0.00006 0.00000 0.00000 -0.05473 0.04187
|
|
81 9D+2 0.01233 0.00000 0.00000 -0.02309 0.03732
|
|
82 9D-2 0.00000 0.00021 -0.00330 0.00000 0.00000
|
|
83 10F 0 -0.00234 0.00000 0.00000 -0.00073 0.00142
|
|
84 10F+1 0.00000 0.00146 -0.00020 0.00000 0.00000
|
|
85 10F-1 0.00212 0.00000 0.00000 -0.00317 0.00311
|
|
86 10F+2 -0.00060 0.00000 0.00000 -0.00419 0.00334
|
|
87 10F-2 0.00000 -0.00187 0.00196 0.00000 0.00000
|
|
88 10F+3 0.00000 -0.00084 0.00139 0.00000 0.00000
|
|
89 10F-3 0.00039 0.00000 0.00000 0.00152 -0.00203
|
|
90 3 H 1S -0.00207 0.00000 0.00000 0.02403 0.00878
|
|
91 2S 0.02054 0.00000 0.00000 0.11409 0.12788
|
|
92 3S -0.07199 0.00000 0.00000 -1.06214 -1.30877
|
|
93 4S 0.16271 0.00000 0.00000 -3.93150 -4.56953
|
|
94 5PX 0.00000 -0.00044 -0.00007 0.00000 0.00000
|
|
95 5PY -0.00031 0.00000 0.00000 -0.00253 -0.00661
|
|
96 5PZ 0.00084 0.00000 0.00000 -0.00708 -0.00510
|
|
97 6PX 0.00000 -0.01787 -0.01825 0.00000 0.00000
|
|
98 6PY 0.02248 0.00000 0.00000 0.02588 0.04122
|
|
99 6PZ -0.02279 0.00000 0.00000 0.04126 0.03055
|
|
100 7PX 0.00000 0.05265 0.04641 0.00000 0.00000
|
|
101 7PY -0.09668 0.00000 0.00000 -0.52003 -0.61723
|
|
102 7PZ 0.06258 0.00000 0.00000 -0.53230 -0.55472
|
|
103 8D 0 -0.00192 0.00000 0.00000 -0.00031 0.00164
|
|
104 8D+1 0.00000 -0.00170 0.00001 0.00000 0.00000
|
|
105 8D-1 -0.00034 0.00000 0.00000 0.00640 0.00304
|
|
106 8D+2 -0.00292 0.00000 0.00000 -0.00209 -0.00472
|
|
107 8D-2 0.00000 -0.00041 -0.00175 0.00000 0.00000
|
|
108 9D 0 0.00372 0.00000 0.00000 -0.00489 -0.01311
|
|
109 9D+1 0.00000 0.00335 -0.00186 0.00000 0.00000
|
|
110 9D-1 0.00006 0.00000 0.00000 -0.05473 -0.04187
|
|
111 9D+2 0.01233 0.00000 0.00000 0.02309 0.03732
|
|
112 9D-2 0.00000 0.00021 0.00330 0.00000 0.00000
|
|
113 10F 0 -0.00234 0.00000 0.00000 0.00073 0.00142
|
|
114 10F+1 0.00000 -0.00146 -0.00020 0.00000 0.00000
|
|
115 10F-1 -0.00212 0.00000 0.00000 -0.00317 -0.00311
|
|
116 10F+2 -0.00060 0.00000 0.00000 0.00419 0.00334
|
|
117 10F-2 0.00000 -0.00187 -0.00196 0.00000 0.00000
|
|
118 10F+3 0.00000 0.00084 0.00139 0.00000 0.00000
|
|
119 10F-3 -0.00039 0.00000 0.00000 0.00152 0.00203
|
|
21 22 23 24 25
|
|
(A1)--V (B2)--V (A2)--V (B1)--V (A1)--V
|
|
Eigenvalues -- 0.50558 0.51935 0.69952 0.72080 0.73271
|
|
1 1 Si 1S -0.02412 0.00000 0.00000 0.00000 0.00496
|
|
2 2S 0.05164 0.00000 0.00000 0.00000 -0.00143
|
|
3 3S -0.14408 0.00000 0.00000 0.00000 0.04438
|
|
4 4S 0.16497 0.00000 0.00000 0.00000 0.29141
|
|
5 5S -0.88684 0.00000 0.00000 0.00000 -0.67117
|
|
6 6S 0.11241 0.00000 0.00000 0.00000 0.21150
|
|
7 7PX 0.00000 0.00000 0.00000 0.00607 0.00000
|
|
8 7PY 0.00000 -0.09521 0.00000 0.00000 0.00000
|
|
9 7PZ -0.10024 0.00000 0.00000 0.00000 0.03129
|
|
10 8PX 0.00000 0.00000 0.00000 -0.00805 0.00000
|
|
11 8PY 0.00000 -0.01517 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00080 0.00000 0.00000 0.00000 -0.00626
|
|
13 9PX 0.00000 0.00000 0.00000 0.04204 0.00000
|
|
14 9PY 0.00000 -0.06463 0.00000 0.00000 0.00000
|
|
15 9PZ 0.04315 0.00000 0.00000 0.00000 -0.02184
|
|
16 10PX 0.00000 0.00000 0.00000 -0.41673 0.00000
|
|
17 10PY 0.00000 3.35859 0.00000 0.00000 0.00000
|
|
18 10PZ 1.18829 0.00000 0.00000 0.00000 -0.14316
|
|
19 11PX 0.00000 0.00000 0.00000 -0.04772 0.00000
|
|
20 11PY 0.00000 0.70154 0.00000 0.00000 0.00000
|
|
21 11PZ -0.35296 0.00000 0.00000 0.00000 -0.15275
|
|
22 12D 0 -0.21888 0.00000 0.00000 0.00000 0.97757
|
|
23 12D+1 0.00000 0.00000 0.00000 0.61504 0.00000
|
|
24 12D-1 0.00000 -2.92771 0.00000 0.00000 0.00000
|
|
25 12D+2 0.91737 0.00000 0.00000 0.00000 0.47233
|
|
26 12D-2 0.00000 0.00000 0.69857 0.00000 0.00000
|
|
27 13D 0 0.04242 0.00000 0.00000 0.00000 -0.36004
|
|
28 13D+1 0.00000 0.00000 0.00000 -0.25270 0.00000
|
|
29 13D-1 0.00000 -0.54183 0.00000 0.00000 0.00000
|
|
30 13D+2 -0.12831 0.00000 0.00000 0.00000 -0.10750
|
|
31 13D-2 0.00000 0.00000 -0.26513 0.00000 0.00000
|
|
32 14D 0 -0.00758 0.00000 0.00000 0.00000 -0.01086
|
|
33 14D+1 0.00000 0.00000 0.00000 -0.00329 0.00000
|
|
34 14D-1 0.00000 0.04634 0.00000 0.00000 0.00000
|
|
35 14D+2 0.01157 0.00000 0.00000 0.00000 -0.03050
|
|
36 14D-2 0.00000 0.00000 -0.00281 0.00000 0.00000
|
|
37 15F 0 -0.08227 0.00000 0.00000 0.00000 0.36860
|
|
38 15F+1 0.00000 0.00000 0.00000 0.31146 0.00000
|
|
39 15F-1 0.00000 0.55633 0.00000 0.00000 0.00000
|
|
40 15F+2 -0.07036 0.00000 0.00000 0.00000 -0.35640
|
|
41 15F-2 0.00000 0.00000 0.42652 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 -0.53466 0.00000
|
|
43 15F-3 0.00000 -0.17198 0.00000 0.00000 0.00000
|
|
44 16F 0 -0.00121 0.00000 0.00000 0.00000 -0.06224
|
|
45 16F+1 0.00000 0.00000 0.00000 -0.03867 0.00000
|
|
46 16F-1 0.00000 0.04240 0.00000 0.00000 0.00000
|
|
47 16F+2 -0.01063 0.00000 0.00000 0.00000 0.02034
|
|
48 16F-2 0.00000 0.00000 -0.05604 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.06965 0.00000
|
|
50 16F-3 0.00000 -0.02602 0.00000 0.00000 0.00000
|
|
51 17G 0 0.02691 0.00000 0.00000 0.00000 0.01804
|
|
52 17G+1 0.00000 0.00000 0.00000 0.00145 0.00000
|
|
53 17G-1 0.00000 -0.04266 0.00000 0.00000 0.00000
|
|
54 17G+2 0.03328 0.00000 0.00000 0.00000 0.00569
|
|
55 17G-2 0.00000 0.00000 0.00968 0.00000 0.00000
|
|
56 17G+3 0.00000 0.00000 0.00000 -0.00899 0.00000
|
|
57 17G-3 0.00000 0.08197 0.00000 0.00000 0.00000
|
|
58 17G+4 -0.01604 0.00000 0.00000 0.00000 -0.02052
|
|
59 17G-4 0.00000 0.00000 -0.01049 0.00000 0.00000
|
|
60 2 H 1S 0.05557 -0.04743 0.00000 0.00000 -0.00801
|
|
61 2S -0.03610 0.15804 0.00000 0.00000 0.02647
|
|
62 3S 1.66579 -3.34205 0.00000 0.00000 0.02265
|
|
63 4S -0.76643 -0.99453 0.00000 0.00000 0.04912
|
|
64 5PX 0.00000 0.00000 -0.04066 0.03613 0.00000
|
|
65 5PY 0.01898 -0.00866 0.00000 0.00000 0.02317
|
|
66 5PZ -0.00664 0.01732 0.00000 0.00000 0.02871
|
|
67 6PX 0.00000 0.00000 0.14899 -0.13461 0.00000
|
|
68 6PY -0.06720 0.04390 0.00000 0.00000 -0.09757
|
|
69 6PZ 0.02693 -0.06257 0.00000 0.00000 -0.10623
|
|
70 7PX 0.00000 0.00000 -0.68360 0.60183 0.00000
|
|
71 7PY 0.17077 0.56390 0.00000 0.00000 0.42223
|
|
72 7PZ 0.08664 -0.34763 0.00000 0.00000 0.69255
|
|
73 8D 0 -0.00023 -0.00069 0.00000 0.00000 -0.00199
|
|
74 8D+1 0.00000 0.00000 -0.00081 0.00224 0.00000
|
|
75 8D-1 -0.00162 -0.00508 0.00000 0.00000 0.00212
|
|
76 8D+2 -0.00009 0.00145 0.00000 0.00000 -0.00123
|
|
77 8D-2 0.00000 0.00000 0.00241 -0.00046 0.00000
|
|
78 9D 0 0.00751 -0.00297 0.00000 0.00000 0.01628
|
|
79 9D+1 0.00000 0.00000 0.00382 -0.01196 0.00000
|
|
80 9D-1 -0.00740 0.07004 0.00000 0.00000 -0.01895
|
|
81 9D+2 -0.00237 0.01995 0.00000 0.00000 0.00777
|
|
82 9D-2 0.00000 0.00000 -0.01185 0.00301 0.00000
|
|
83 10F 0 -0.00066 0.00224 0.00000 0.00000 0.00137
|
|
84 10F+1 0.00000 0.00000 -0.00141 0.00073 0.00000
|
|
85 10F-1 -0.00212 0.00142 0.00000 0.00000 -0.00129
|
|
86 10F+2 -0.00062 0.00558 0.00000 0.00000 -0.00055
|
|
87 10F-2 0.00000 0.00000 0.00343 -0.00314 0.00000
|
|
88 10F+3 0.00000 0.00000 0.00160 -0.00191 0.00000
|
|
89 10F-3 -0.00013 -0.00189 0.00000 0.00000 0.00066
|
|
90 3 H 1S 0.05557 0.04743 0.00000 0.00000 -0.00801
|
|
91 2S -0.03610 -0.15804 0.00000 0.00000 0.02647
|
|
92 3S 1.66579 3.34205 0.00000 0.00000 0.02265
|
|
93 4S -0.76643 0.99453 0.00000 0.00000 0.04912
|
|
94 5PX 0.00000 0.00000 0.04066 0.03613 0.00000
|
|
95 5PY -0.01898 -0.00866 0.00000 0.00000 -0.02317
|
|
96 5PZ -0.00664 -0.01732 0.00000 0.00000 0.02871
|
|
97 6PX 0.00000 0.00000 -0.14899 -0.13461 0.00000
|
|
98 6PY 0.06720 0.04390 0.00000 0.00000 0.09757
|
|
99 6PZ 0.02693 0.06257 0.00000 0.00000 -0.10623
|
|
100 7PX 0.00000 0.00000 0.68360 0.60183 0.00000
|
|
101 7PY -0.17077 0.56390 0.00000 0.00000 -0.42223
|
|
102 7PZ 0.08664 0.34763 0.00000 0.00000 0.69255
|
|
103 8D 0 -0.00023 0.00069 0.00000 0.00000 -0.00199
|
|
104 8D+1 0.00000 0.00000 0.00081 0.00224 0.00000
|
|
105 8D-1 0.00162 -0.00508 0.00000 0.00000 -0.00212
|
|
106 8D+2 -0.00009 -0.00145 0.00000 0.00000 -0.00123
|
|
107 8D-2 0.00000 0.00000 0.00241 0.00046 0.00000
|
|
108 9D 0 0.00751 0.00297 0.00000 0.00000 0.01628
|
|
109 9D+1 0.00000 0.00000 -0.00382 -0.01196 0.00000
|
|
110 9D-1 0.00740 0.07004 0.00000 0.00000 0.01895
|
|
111 9D+2 -0.00237 -0.01995 0.00000 0.00000 0.00777
|
|
112 9D-2 0.00000 0.00000 -0.01185 -0.00301 0.00000
|
|
113 10F 0 -0.00066 -0.00224 0.00000 0.00000 0.00137
|
|
114 10F+1 0.00000 0.00000 0.00141 0.00073 0.00000
|
|
115 10F-1 0.00212 0.00142 0.00000 0.00000 0.00129
|
|
116 10F+2 -0.00062 -0.00558 0.00000 0.00000 -0.00055
|
|
117 10F-2 0.00000 0.00000 0.00343 0.00314 0.00000
|
|
118 10F+3 0.00000 0.00000 -0.00160 -0.00191 0.00000
|
|
119 10F-3 0.00013 -0.00189 0.00000 0.00000 -0.00066
|
|
26 27 28 29 30
|
|
(B2)--V (A1)--V (B2)--V (B1)--V (A1)--V
|
|
Eigenvalues -- 0.73496 0.77600 0.77620 0.79089 0.83086
|
|
1 1 Si 1S 0.00000 -0.01716 0.00000 0.00000 -0.00064
|
|
2 2S 0.00000 -0.00913 0.00000 0.00000 0.00311
|
|
3 3S 0.00000 -0.19056 0.00000 0.00000 0.00126
|
|
4 4S 0.00000 -3.49448 0.00000 0.00000 0.43176
|
|
5 5S 0.00000 8.68222 0.00000 0.00000 -1.11041
|
|
6 6S 0.00000 4.09284 0.00000 0.00000 -1.03583
|
|
7 7PX 0.00000 0.00000 0.00000 -0.00686 0.00000
|
|
8 7PY -0.03599 0.00000 0.10830 0.00000 0.00000
|
|
9 7PZ 0.00000 -0.08438 0.00000 0.00000 -0.01813
|
|
10 8PX 0.00000 0.00000 0.00000 -0.00322 0.00000
|
|
11 8PY -0.00104 0.00000 -0.02836 0.00000 0.00000
|
|
12 8PZ 0.00000 0.04291 0.00000 0.00000 -0.00711
|
|
13 9PX 0.00000 0.00000 0.00000 0.02845 0.00000
|
|
14 9PY 0.04494 0.00000 -0.54954 0.00000 0.00000
|
|
15 9PZ 0.00000 0.46264 0.00000 0.00000 -0.03447
|
|
16 10PX 0.00000 0.00000 0.00000 -0.06330 0.00000
|
|
17 10PY 0.29163 0.00000 6.68377 0.00000 0.00000
|
|
18 10PZ 0.00000 -6.60749 0.00000 0.00000 1.31652
|
|
19 11PX 0.00000 0.00000 0.00000 0.00652 0.00000
|
|
20 11PY 0.17286 0.00000 0.89949 0.00000 0.00000
|
|
21 11PZ 0.00000 -0.59975 0.00000 0.00000 0.25641
|
|
22 12D 0 0.00000 0.93197 0.00000 0.00000 -1.19454
|
|
23 12D+1 0.00000 0.00000 0.00000 0.11834 0.00000
|
|
24 12D-1 -0.25597 0.00000 -3.08305 0.00000 0.00000
|
|
25 12D+2 0.00000 -1.74270 0.00000 0.00000 -0.14173
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.32824 0.00000 0.00000 0.77232
|
|
28 13D+1 0.00000 0.00000 0.00000 -0.09966 0.00000
|
|
29 13D-1 0.04087 0.00000 -1.77102 0.00000 0.00000
|
|
30 13D+2 0.00000 -0.61880 0.00000 0.00000 0.47708
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 -0.08986 0.00000 0.00000 0.07631
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00279 0.00000
|
|
34 14D-1 -0.00474 0.00000 0.29419 0.00000 0.00000
|
|
35 14D+2 0.00000 0.15292 0.00000 0.00000 0.00985
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00000 0.47299 0.00000 0.00000 0.76135
|
|
38 15F+1 0.00000 0.00000 0.00000 0.87412 0.00000
|
|
39 15F-1 0.25862 0.00000 1.25038 0.00000 0.00000
|
|
40 15F+2 0.00000 1.04671 0.00000 0.00000 -0.35710
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.64323 0.00000
|
|
43 15F-3 0.67585 0.00000 -0.44286 0.00000 0.00000
|
|
44 16F 0 0.00000 0.03494 0.00000 0.00000 -0.09861
|
|
45 16F+1 0.00000 0.00000 0.00000 -0.11016 0.00000
|
|
46 16F-1 -0.03084 0.00000 0.15726 0.00000 0.00000
|
|
47 16F+2 0.00000 0.22630 0.00000 0.00000 -0.00125
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 -0.07938 0.00000
|
|
50 16F-3 -0.08283 0.00000 -0.09299 0.00000 0.00000
|
|
51 17G 0 0.00000 -0.11164 0.00000 0.00000 -0.01934
|
|
52 17G+1 0.00000 0.00000 0.00000 -0.01256 0.00000
|
|
53 17G-1 -0.00696 0.00000 -0.05689 0.00000 0.00000
|
|
54 17G+2 0.00000 -0.20918 0.00000 0.00000 0.04230
|
|
55 17G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 17G+3 0.00000 0.00000 0.00000 -0.01146 0.00000
|
|
57 17G-3 -0.00658 0.00000 0.16059 0.00000 0.00000
|
|
58 17G+4 0.00000 0.06224 0.00000 0.00000 0.00814
|
|
59 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 2 H 1S -0.00573 -0.01356 -0.00314 0.00000 0.00794
|
|
61 2S 0.02165 0.24553 0.18495 0.00000 -0.07365
|
|
62 3S -0.24690 -4.72770 -4.48207 0.00000 0.91591
|
|
63 4S -0.03952 -2.57433 -3.00548 0.00000 0.48748
|
|
64 5PX 0.00000 0.00000 0.00000 0.00186 0.00000
|
|
65 5PY -0.02723 0.00214 0.00648 0.00000 -0.00377
|
|
66 5PZ -0.02259 -0.00417 -0.00697 0.00000 -0.00496
|
|
67 6PX 0.00000 0.00000 0.00000 -0.00686 0.00000
|
|
68 6PY 0.09715 0.00012 -0.00105 0.00000 0.02241
|
|
69 6PZ 0.08310 0.00225 0.00504 0.00000 0.01838
|
|
70 7PX 0.00000 0.00000 0.00000 0.05447 0.00000
|
|
71 7PY -0.39116 1.90910 1.86097 0.00000 -0.58368
|
|
72 7PZ -0.31781 -1.84683 -1.80023 0.00000 -0.06552
|
|
73 8D 0 -0.00435 0.00451 0.00401 0.00000 0.00476
|
|
74 8D+1 0.00000 0.00000 0.00000 -0.00263 0.00000
|
|
75 8D-1 0.00059 -0.01714 -0.01989 0.00000 -0.00025
|
|
76 8D+2 -0.00066 -0.01418 -0.00653 0.00000 0.00930
|
|
77 8D-2 0.00000 0.00000 0.00000 -0.00217 0.00000
|
|
78 9D 0 0.02705 -0.05515 -0.04961 0.00000 -0.03024
|
|
79 9D+1 0.00000 0.00000 0.00000 0.01415 0.00000
|
|
80 9D-1 -0.00462 0.20756 0.21958 0.00000 -0.01219
|
|
81 9D+2 0.00793 0.13848 0.09204 0.00000 -0.06276
|
|
82 9D-2 0.00000 0.00000 0.00000 0.00956 0.00000
|
|
83 10F 0 -0.00075 0.00252 0.00375 0.00000 0.00781
|
|
84 10F+1 0.00000 0.00000 0.00000 0.00481 0.00000
|
|
85 10F-1 0.00373 0.01063 0.00657 0.00000 -0.00491
|
|
86 10F+2 -0.00215 0.00894 0.01041 0.00000 0.00155
|
|
87 10F-2 0.00000 0.00000 0.00000 -0.00031 0.00000
|
|
88 10F+3 0.00000 0.00000 0.00000 0.00384 0.00000
|
|
89 10F-3 0.00322 -0.00434 -0.00361 0.00000 0.00142
|
|
90 3 H 1S 0.00573 -0.01356 0.00314 0.00000 0.00794
|
|
91 2S -0.02165 0.24553 -0.18495 0.00000 -0.07365
|
|
92 3S 0.24690 -4.72770 4.48207 0.00000 0.91591
|
|
93 4S 0.03952 -2.57433 3.00548 0.00000 0.48748
|
|
94 5PX 0.00000 0.00000 0.00000 0.00186 0.00000
|
|
95 5PY -0.02723 -0.00214 0.00648 0.00000 0.00377
|
|
96 5PZ 0.02259 -0.00417 0.00697 0.00000 -0.00496
|
|
97 6PX 0.00000 0.00000 0.00000 -0.00686 0.00000
|
|
98 6PY 0.09715 -0.00012 -0.00105 0.00000 -0.02241
|
|
99 6PZ -0.08310 0.00225 -0.00504 0.00000 0.01838
|
|
100 7PX 0.00000 0.00000 0.00000 0.05447 0.00000
|
|
101 7PY -0.39116 -1.90910 1.86097 0.00000 0.58368
|
|
102 7PZ 0.31781 -1.84683 1.80023 0.00000 -0.06552
|
|
103 8D 0 0.00435 0.00451 -0.00401 0.00000 0.00476
|
|
104 8D+1 0.00000 0.00000 0.00000 -0.00263 0.00000
|
|
105 8D-1 0.00059 0.01714 -0.01989 0.00000 0.00025
|
|
106 8D+2 0.00066 -0.01418 0.00653 0.00000 0.00930
|
|
107 8D-2 0.00000 0.00000 0.00000 0.00217 0.00000
|
|
108 9D 0 -0.02705 -0.05515 0.04961 0.00000 -0.03024
|
|
109 9D+1 0.00000 0.00000 0.00000 0.01415 0.00000
|
|
110 9D-1 -0.00462 -0.20756 0.21958 0.00000 0.01219
|
|
111 9D+2 -0.00793 0.13848 -0.09204 0.00000 -0.06276
|
|
112 9D-2 0.00000 0.00000 0.00000 -0.00956 0.00000
|
|
113 10F 0 0.00075 0.00252 -0.00375 0.00000 0.00781
|
|
114 10F+1 0.00000 0.00000 0.00000 0.00481 0.00000
|
|
115 10F-1 0.00373 -0.01063 0.00657 0.00000 0.00491
|
|
116 10F+2 0.00215 0.00894 -0.01041 0.00000 0.00155
|
|
117 10F-2 0.00000 0.00000 0.00000 0.00031 0.00000
|
|
118 10F+3 0.00000 0.00000 0.00000 0.00384 0.00000
|
|
119 10F-3 0.00322 0.00434 -0.00361 0.00000 -0.00142
|
|
31 32 33 34 35
|
|
(A2)--V (B1)--V (B2)--V (A1)--V (B1)--V
|
|
Eigenvalues -- 0.83428 0.83646 0.89815 0.90262 0.98765
|
|
1 1 Si 1S 0.00000 0.00000 0.00000 0.00013 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 -0.01786 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 -0.02492 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 -0.38535 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.20163 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 3.54411 0.00000
|
|
7 7PX 0.00000 -0.00688 0.00000 0.00000 -0.49996
|
|
8 7PY 0.00000 0.00000 0.20353 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.17178 0.00000
|
|
10 8PX 0.00000 0.00354 0.00000 0.00000 -0.19203
|
|
11 8PY 0.00000 0.00000 0.05011 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.05020 0.00000
|
|
13 9PX 0.00000 -0.02379 0.00000 0.00000 1.66315
|
|
14 9PY 0.00000 0.00000 -0.43709 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 -0.38829 0.00000
|
|
16 10PX 0.00000 0.28055 0.00000 0.00000 -1.32240
|
|
17 10PY 0.00000 0.00000 -1.32377 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 -0.91798 0.00000
|
|
19 11PX 0.00000 0.00981 0.00000 0.00000 0.75440
|
|
20 11PY 0.00000 0.00000 -1.41545 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 -1.42560 0.00000
|
|
22 12D 0 0.00000 0.00000 0.00000 0.62521 0.00000
|
|
23 12D+1 0.00000 -1.05202 0.00000 0.00000 -0.25884
|
|
24 12D-1 0.00000 0.00000 2.22709 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 -1.30326 0.00000
|
|
26 12D-2 -1.01458 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 -0.03369 0.00000
|
|
28 13D+1 0.00000 1.13911 0.00000 0.00000 -0.31126
|
|
29 13D-1 0.00000 0.00000 -0.30422 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.60430 0.00000
|
|
31 13D-2 1.14756 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 -0.00206 0.00000
|
|
33 14D+1 0.00000 0.06360 0.00000 0.00000 -0.02225
|
|
34 14D-1 0.00000 0.00000 -0.08223 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.07806 0.00000
|
|
36 14D-2 0.06738 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00000 0.00000 0.00000 0.22939 0.00000
|
|
38 15F+1 0.00000 0.40632 0.00000 0.00000 0.34562
|
|
39 15F-1 0.00000 0.00000 -0.86468 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 1.29476 0.00000
|
|
41 15F-2 0.60403 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 -0.41595 0.00000 0.00000 -0.49676
|
|
43 15F-3 0.00000 0.00000 0.96708 0.00000 0.00000
|
|
44 16F 0 0.00000 0.00000 0.00000 -0.00679 0.00000
|
|
45 16F+1 0.00000 -0.05408 0.00000 0.00000 -0.04005
|
|
46 16F-1 0.00000 0.00000 0.09022 0.00000 0.00000
|
|
47 16F+2 0.00000 0.00000 0.00000 -0.12267 0.00000
|
|
48 16F-2 -0.06665 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.04234 0.00000 0.00000 0.05552
|
|
50 16F-3 0.00000 0.00000 -0.10680 0.00000 0.00000
|
|
51 17G 0 0.00000 0.00000 0.00000 -0.03568 0.00000
|
|
52 17G+1 0.00000 -0.01938 0.00000 0.00000 0.00072
|
|
53 17G-1 0.00000 0.00000 0.01634 0.00000 0.00000
|
|
54 17G+2 0.00000 0.00000 0.00000 -0.05676 0.00000
|
|
55 17G-2 -0.04320 0.00000 0.00000 0.00000 0.00000
|
|
56 17G+3 0.00000 0.04286 0.00000 0.00000 0.01076
|
|
57 17G-3 0.00000 0.00000 -0.04169 0.00000 0.00000
|
|
58 17G+4 0.00000 0.00000 0.00000 0.02757 0.00000
|
|
59 17G-4 0.02925 0.00000 0.00000 0.00000 0.00000
|
|
60 2 H 1S 0.00000 0.00000 0.00514 0.00203 0.00000
|
|
61 2S 0.00000 0.00000 -0.05404 0.04544 0.00000
|
|
62 3S 0.00000 0.00000 1.71996 -1.41302 0.00000
|
|
63 4S 0.00000 0.00000 1.37097 -1.48519 0.00000
|
|
64 5PX -0.00048 -0.00521 0.00000 0.00000 -0.02857
|
|
65 5PY 0.00000 0.00000 0.01751 0.00589 0.00000
|
|
66 5PZ 0.00000 0.00000 0.01736 0.01458 0.00000
|
|
67 6PX 0.00347 0.01917 0.00000 0.00000 0.12859
|
|
68 6PY 0.00000 0.00000 -0.07741 -0.01202 0.00000
|
|
69 6PZ 0.00000 0.00000 -0.06214 -0.06854 0.00000
|
|
70 7PX 0.26603 -0.33403 0.00000 0.00000 -0.69978
|
|
71 7PY 0.00000 0.00000 0.17754 0.18339 0.00000
|
|
72 7PZ 0.00000 0.00000 0.45843 0.01232 0.00000
|
|
73 8D 0 0.00000 0.00000 0.00269 0.00311 0.00000
|
|
74 8D+1 -0.00514 0.00202 0.00000 0.00000 -0.00032
|
|
75 8D-1 0.00000 0.00000 -0.00699 0.00666 0.00000
|
|
76 8D+2 0.00000 0.00000 -0.00187 0.00443 0.00000
|
|
77 8D-2 0.00310 -0.00497 0.00000 0.00000 0.00104
|
|
78 9D 0 0.00000 0.00000 -0.01988 -0.02298 0.00000
|
|
79 9D+1 0.03677 -0.01694 0.00000 0.00000 0.00352
|
|
80 9D-1 0.00000 0.00000 0.04449 -0.03582 0.00000
|
|
81 9D+2 0.00000 0.00000 0.00926 -0.02735 0.00000
|
|
82 9D-2 -0.02480 0.03418 0.00000 0.00000 -0.00874
|
|
83 10F 0 0.00000 0.00000 0.00459 0.00227 0.00000
|
|
84 10F+1 -0.00331 0.00143 0.00000 0.00000 -0.00138
|
|
85 10F-1 0.00000 0.00000 0.00179 -0.00472 0.00000
|
|
86 10F+2 0.00000 0.00000 0.00296 -0.00236 0.00000
|
|
87 10F-2 0.00449 -0.00478 0.00000 0.00000 0.00248
|
|
88 10F+3 0.00269 -0.00233 0.00000 0.00000 0.00228
|
|
89 10F-3 0.00000 0.00000 -0.00141 -0.00046 0.00000
|
|
90 3 H 1S 0.00000 0.00000 -0.00514 0.00203 0.00000
|
|
91 2S 0.00000 0.00000 0.05404 0.04544 0.00000
|
|
92 3S 0.00000 0.00000 -1.71996 -1.41302 0.00000
|
|
93 4S 0.00000 0.00000 -1.37097 -1.48519 0.00000
|
|
94 5PX 0.00048 -0.00521 0.00000 0.00000 -0.02857
|
|
95 5PY 0.00000 0.00000 0.01751 -0.00589 0.00000
|
|
96 5PZ 0.00000 0.00000 -0.01736 0.01458 0.00000
|
|
97 6PX -0.00347 0.01917 0.00000 0.00000 0.12859
|
|
98 6PY 0.00000 0.00000 -0.07741 0.01202 0.00000
|
|
99 6PZ 0.00000 0.00000 0.06214 -0.06854 0.00000
|
|
100 7PX -0.26603 -0.33403 0.00000 0.00000 -0.69978
|
|
101 7PY 0.00000 0.00000 0.17754 -0.18339 0.00000
|
|
102 7PZ 0.00000 0.00000 -0.45843 0.01232 0.00000
|
|
103 8D 0 0.00000 0.00000 -0.00269 0.00311 0.00000
|
|
104 8D+1 0.00514 0.00202 0.00000 0.00000 -0.00032
|
|
105 8D-1 0.00000 0.00000 -0.00699 -0.00666 0.00000
|
|
106 8D+2 0.00000 0.00000 0.00187 0.00443 0.00000
|
|
107 8D-2 0.00310 0.00497 0.00000 0.00000 -0.00104
|
|
108 9D 0 0.00000 0.00000 0.01988 -0.02298 0.00000
|
|
109 9D+1 -0.03677 -0.01694 0.00000 0.00000 0.00352
|
|
110 9D-1 0.00000 0.00000 0.04449 0.03582 0.00000
|
|
111 9D+2 0.00000 0.00000 -0.00926 -0.02735 0.00000
|
|
112 9D-2 -0.02480 -0.03418 0.00000 0.00000 0.00874
|
|
113 10F 0 0.00000 0.00000 -0.00459 0.00227 0.00000
|
|
114 10F+1 0.00331 0.00143 0.00000 0.00000 -0.00138
|
|
115 10F-1 0.00000 0.00000 0.00179 0.00472 0.00000
|
|
116 10F+2 0.00000 0.00000 -0.00296 -0.00236 0.00000
|
|
117 10F-2 0.00449 0.00478 0.00000 0.00000 -0.00248
|
|
118 10F+3 -0.00269 -0.00233 0.00000 0.00000 0.00228
|
|
119 10F-3 0.00000 0.00000 -0.00141 0.00046 0.00000
|
|
36 37 38 39 40
|
|
(A1)--V (B2)--V (A2)--V (B1)--V (B2)--V
|
|
Eigenvalues -- 0.99246 1.00711 1.06755 1.07117 1.11329
|
|
1 1 Si 1S -0.04097 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.04221 0.00000 0.00000 0.00000 0.00000
|
|
3 3S -0.31377 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 1.13847 0.00000 0.00000 0.00000 0.00000
|
|
5 5S -4.71353 0.00000 0.00000 0.00000 0.00000
|
|
6 6S -2.90708 0.00000 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 0.00000 0.31467 0.00000
|
|
8 7PY 0.00000 0.10638 0.00000 0.00000 0.24179
|
|
9 7PZ 0.21224 0.00000 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 0.13316 0.00000
|
|
11 8PY 0.00000 0.02922 0.00000 0.00000 0.05857
|
|
12 8PZ 0.04480 0.00000 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 -1.29153 0.00000
|
|
14 9PY 0.00000 -0.44646 0.00000 0.00000 -1.31310
|
|
15 9PZ -1.09598 0.00000 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 2.33569 0.00000
|
|
17 10PY 0.00000 1.59277 0.00000 0.00000 5.22241
|
|
18 10PZ 5.89184 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 -0.37876 0.00000
|
|
20 11PY 0.00000 -0.38880 0.00000 0.00000 -0.32386
|
|
21 11PZ -0.12175 0.00000 0.00000 0.00000 0.00000
|
|
22 12D 0 -0.38225 0.00000 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 -0.54962 0.00000
|
|
24 12D-1 0.00000 0.35133 0.00000 0.00000 -1.96284
|
|
25 12D+2 0.85339 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 -0.66324 0.00000 0.00000
|
|
27 13D 0 -0.82316 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 -0.66403 0.00000
|
|
29 13D-1 0.00000 -0.48945 0.00000 0.00000 -2.00426
|
|
30 13D+2 1.50720 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 -0.73304 0.00000 0.00000
|
|
32 14D 0 0.04521 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.01814 0.00000
|
|
34 14D-1 0.00000 -0.03021 0.00000 0.00000 0.12670
|
|
35 14D+2 -0.08774 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.01508 0.00000 0.00000
|
|
37 15F 0 -0.51426 0.00000 0.00000 0.00000 0.00000
|
|
38 15F+1 0.00000 0.00000 0.00000 0.64622 0.00000
|
|
39 15F-1 0.00000 -1.30420 0.00000 0.00000 1.73341
|
|
40 15F+2 -1.72458 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 1.62678 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 -0.89663 0.00000
|
|
43 15F-3 0.00000 -0.61646 0.00000 0.00000 -0.70245
|
|
44 16F 0 -0.01496 0.00000 0.00000 0.00000 0.00000
|
|
45 16F+1 0.00000 0.00000 0.00000 -0.02028 0.00000
|
|
46 16F-1 0.00000 0.12678 0.00000 0.00000 0.09888
|
|
47 16F+2 -0.09834 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 -0.08001 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.03726 0.00000
|
|
50 16F-3 0.00000 0.01063 0.00000 0.00000 -0.04581
|
|
51 17G 0 0.13106 0.00000 0.00000 0.00000 0.00000
|
|
52 17G+1 0.00000 0.00000 0.00000 -0.00652 0.00000
|
|
53 17G-1 0.00000 0.15366 0.00000 0.00000 -0.08121
|
|
54 17G+2 0.20220 0.00000 0.00000 0.00000 0.00000
|
|
55 17G-2 0.00000 0.00000 -0.09854 0.00000 0.00000
|
|
56 17G+3 0.00000 0.00000 0.00000 0.09804 0.00000
|
|
57 17G-3 0.00000 0.06196 0.00000 0.00000 0.14113
|
|
58 17G+4 -0.05456 0.00000 0.00000 0.00000 0.00000
|
|
59 17G-4 0.00000 0.00000 0.04435 0.00000 0.00000
|
|
60 2 H 1S 0.00981 -0.01200 0.00000 0.00000 0.00467
|
|
61 2S -0.19827 0.05320 0.00000 0.00000 0.20819
|
|
62 3S 4.67726 -0.24175 0.00000 0.00000 -4.55205
|
|
63 4S 0.79635 0.11887 0.00000 0.00000 0.08595
|
|
64 5PX 0.00000 0.00000 0.03949 -0.03598 0.00000
|
|
65 5PY 0.02215 -0.02317 0.00000 0.00000 -0.04664
|
|
66 5PZ -0.02528 -0.02094 0.00000 0.00000 0.04267
|
|
67 6PX 0.00000 0.00000 -0.19513 0.17445 0.00000
|
|
68 6PY -0.11133 0.09375 0.00000 0.00000 0.21733
|
|
69 6PZ 0.11998 0.10606 0.00000 0.00000 -0.21086
|
|
70 7PX 0.00000 0.00000 1.60808 -1.41230 0.00000
|
|
71 7PY -1.00311 -0.69442 0.00000 0.00000 0.52744
|
|
72 7PZ 1.03039 -1.18569 0.00000 0.00000 -0.33226
|
|
73 8D 0 -0.00232 0.01729 0.00000 0.00000 0.00181
|
|
74 8D+1 0.00000 0.00000 -0.01078 0.01311 0.00000
|
|
75 8D-1 0.00947 -0.00511 0.00000 0.00000 -0.00836
|
|
76 8D+2 0.00423 0.00014 0.00000 0.00000 -0.00686
|
|
77 8D-2 0.00000 0.00000 0.01325 -0.01115 0.00000
|
|
78 9D 0 0.03893 -0.13770 0.00000 0.00000 -0.02629
|
|
79 9D+1 0.00000 0.00000 0.07955 -0.09495 0.00000
|
|
80 9D-1 -0.14566 0.05307 0.00000 0.00000 0.13658
|
|
81 9D+2 -0.06681 -0.00920 0.00000 0.00000 0.09427
|
|
82 9D-2 0.00000 0.00000 -0.09817 0.08074 0.00000
|
|
83 10F 0 -0.00134 -0.01061 0.00000 0.00000 0.00195
|
|
84 10F+1 0.00000 0.00000 0.00369 -0.00524 0.00000
|
|
85 10F-1 -0.00476 0.01082 0.00000 0.00000 -0.00394
|
|
86 10F+2 -0.00250 -0.00141 0.00000 0.00000 0.00206
|
|
87 10F-2 0.00000 0.00000 -0.01136 0.00950 0.00000
|
|
88 10F+3 0.00000 0.00000 -0.00573 0.00702 0.00000
|
|
89 10F-3 0.00173 -0.00077 0.00000 0.00000 -0.00086
|
|
90 3 H 1S 0.00981 0.01200 0.00000 0.00000 -0.00467
|
|
91 2S -0.19827 -0.05320 0.00000 0.00000 -0.20819
|
|
92 3S 4.67726 0.24175 0.00000 0.00000 4.55205
|
|
93 4S 0.79635 -0.11887 0.00000 0.00000 -0.08595
|
|
94 5PX 0.00000 0.00000 -0.03949 -0.03598 0.00000
|
|
95 5PY -0.02215 -0.02317 0.00000 0.00000 -0.04664
|
|
96 5PZ -0.02528 0.02094 0.00000 0.00000 -0.04267
|
|
97 6PX 0.00000 0.00000 0.19513 0.17445 0.00000
|
|
98 6PY 0.11133 0.09375 0.00000 0.00000 0.21733
|
|
99 6PZ 0.11998 -0.10606 0.00000 0.00000 0.21086
|
|
100 7PX 0.00000 0.00000 -1.60808 -1.41230 0.00000
|
|
101 7PY 1.00311 -0.69442 0.00000 0.00000 0.52744
|
|
102 7PZ 1.03039 1.18569 0.00000 0.00000 0.33226
|
|
103 8D 0 -0.00232 -0.01729 0.00000 0.00000 -0.00181
|
|
104 8D+1 0.00000 0.00000 0.01078 0.01311 0.00000
|
|
105 8D-1 -0.00947 -0.00511 0.00000 0.00000 -0.00836
|
|
106 8D+2 0.00423 -0.00014 0.00000 0.00000 0.00686
|
|
107 8D-2 0.00000 0.00000 0.01325 0.01115 0.00000
|
|
108 9D 0 0.03893 0.13770 0.00000 0.00000 0.02629
|
|
109 9D+1 0.00000 0.00000 -0.07955 -0.09495 0.00000
|
|
110 9D-1 0.14566 0.05307 0.00000 0.00000 0.13658
|
|
111 9D+2 -0.06681 0.00920 0.00000 0.00000 -0.09427
|
|
112 9D-2 0.00000 0.00000 -0.09817 -0.08074 0.00000
|
|
113 10F 0 -0.00134 0.01061 0.00000 0.00000 -0.00195
|
|
114 10F+1 0.00000 0.00000 -0.00369 -0.00524 0.00000
|
|
115 10F-1 0.00476 0.01082 0.00000 0.00000 -0.00394
|
|
116 10F+2 -0.00250 0.00141 0.00000 0.00000 -0.00206
|
|
117 10F-2 0.00000 0.00000 -0.01136 -0.00950 0.00000
|
|
118 10F+3 0.00000 0.00000 0.00573 0.00702 0.00000
|
|
119 10F-3 -0.00173 -0.00077 0.00000 0.00000 -0.00086
|
|
41 42 43 44 45
|
|
(A1)--V (A1)--V (A1)--V (B2)--V (B2)--V
|
|
Eigenvalues -- 1.17890 1.22124 1.37492 1.42905 1.78099
|
|
1 1 Si 1S -0.01156 0.10381 -0.04255 0.00000 0.00000
|
|
2 2S -0.00075 -0.03512 -0.03438 0.00000 0.00000
|
|
3 3S -0.11564 0.97823 -0.47969 0.00000 0.00000
|
|
4 4S -1.10639 3.86906 -4.84599 0.00000 0.00000
|
|
5 5S 2.50482 -3.88240 10.74863 0.00000 0.00000
|
|
6 6S 0.35548 4.21343 1.56856 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 -0.32673 0.22515
|
|
9 7PZ -0.00179 0.11186 0.36515 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 -0.14293 0.14974
|
|
12 8PZ 0.00149 0.01422 0.15774 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 1.08446 -0.79530
|
|
15 9PZ 0.18376 -0.56819 -1.21334 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 5.71015 -5.36289
|
|
18 10PZ -2.48137 -0.27278 -4.54546 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.67544 -0.28293
|
|
21 11PZ -0.06154 -1.11934 -0.38823 0.00000 0.00000
|
|
22 12D 0 1.17364 0.23712 0.15793 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 -2.06960 2.18184
|
|
25 12D+2 0.51788 -0.20399 -0.97761 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 1.07984 0.09445 0.63733 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 -3.26459 2.25681
|
|
30 13D+2 0.08750 0.03264 -1.76106 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00770 -0.02380 0.03537 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 -0.07784 0.08854
|
|
35 14D+2 -0.00324 0.02176 -0.03675 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 -1.39854 -0.17952 0.75536 0.00000 0.00000
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00000 1.42766 -0.63822
|
|
40 15F+2 -0.32571 -0.21754 1.59342 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 -0.61696 0.33663
|
|
44 16F 0 0.06571 -0.01755 0.01199 0.00000 0.00000
|
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-1 0.00000 0.00000 0.00000 0.07329 -0.49256
|
|
47 16F+2 0.05227 -0.08258 0.03753 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 -0.01539 0.23322
|
|
51 17G 0 0.02068 0.06403 -0.05890 0.00000 0.00000
|
|
52 17G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 17G-1 0.00000 0.00000 0.00000 -0.02721 0.11337
|
|
54 17G+2 -0.01930 0.09169 -0.07086 0.00000 0.00000
|
|
55 17G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 17G-3 0.00000 0.00000 0.00000 0.02613 -0.29452
|
|
58 17G+4 -0.01216 -0.02685 0.01542 0.00000 0.00000
|
|
59 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 2 H 1S -0.02023 -0.02608 -0.03841 -0.04488 0.00630
|
|
61 2S -0.00791 0.03061 -0.23620 -0.06135 -1.44325
|
|
62 3S -0.90841 0.27202 -4.56349 -5.12368 6.32365
|
|
63 4S -0.42826 -2.03258 -1.44161 -2.04333 0.80563
|
|
64 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 5PY 0.03765 0.04318 0.00642 0.01317 0.00449
|
|
66 5PZ 0.03296 -0.04001 -0.01268 -0.01691 -0.01843
|
|
67 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 6PY -0.21007 -0.23512 -0.05499 -0.11831 0.05161
|
|
69 6PZ -0.15910 0.20821 0.09290 0.13854 0.03678
|
|
70 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 7PY 1.84487 0.79947 1.59603 2.23723 -1.73667
|
|
72 7PZ 0.92270 -0.53721 -2.20111 -2.09555 1.80558
|
|
73 8D 0 -0.01183 -0.00239 0.01053 0.00407 -0.00271
|
|
74 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 8D-1 -0.00582 0.00556 -0.02074 -0.01981 0.01481
|
|
76 8D+2 -0.01627 -0.00155 -0.00323 -0.01382 -0.00952
|
|
77 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 9D 0 0.07570 0.03099 -0.09280 -0.03762 0.04900
|
|
79 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 9D-1 0.05676 -0.08624 0.20476 0.19963 -0.19827
|
|
81 9D+2 0.11364 -0.01370 0.05404 0.13018 0.01837
|
|
82 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 10F 0 0.00414 0.00105 0.00157 0.00817 -0.01063
|
|
84 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 10F-1 -0.00789 0.00084 0.01359 0.01540 -0.02009
|
|
86 10F+2 0.00407 0.00491 0.01011 0.01996 -0.03015
|
|
87 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 10F-3 -0.01138 -0.00489 -0.00221 -0.00648 0.01275
|
|
90 3 H 1S -0.02023 -0.02608 -0.03841 0.04488 -0.00630
|
|
91 2S -0.00791 0.03061 -0.23620 0.06135 1.44325
|
|
92 3S -0.90841 0.27202 -4.56349 5.12368 -6.32365
|
|
93 4S -0.42826 -2.03258 -1.44161 2.04333 -0.80563
|
|
94 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 5PY -0.03765 -0.04318 -0.00642 0.01317 0.00449
|
|
96 5PZ 0.03296 -0.04001 -0.01268 0.01691 0.01843
|
|
97 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 6PY 0.21007 0.23512 0.05499 -0.11831 0.05161
|
|
99 6PZ -0.15910 0.20821 0.09290 -0.13854 -0.03678
|
|
100 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
101 7PY -1.84487 -0.79947 -1.59603 2.23723 -1.73667
|
|
102 7PZ 0.92270 -0.53721 -2.20111 2.09555 -1.80558
|
|
103 8D 0 -0.01183 -0.00239 0.01053 -0.00407 0.00271
|
|
104 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
105 8D-1 0.00582 -0.00556 0.02074 -0.01981 0.01481
|
|
106 8D+2 -0.01627 -0.00155 -0.00323 0.01382 0.00952
|
|
107 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 9D 0 0.07570 0.03099 -0.09280 0.03762 -0.04900
|
|
109 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 9D-1 -0.05676 0.08624 -0.20476 0.19963 -0.19827
|
|
111 9D+2 0.11364 -0.01370 0.05404 -0.13018 -0.01837
|
|
112 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 10F 0 0.00414 0.00105 0.00157 -0.00817 0.01063
|
|
114 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 10F-1 0.00789 -0.00084 -0.01359 0.01540 -0.02009
|
|
116 10F+2 0.00407 0.00491 0.01011 -0.01996 0.03015
|
|
117 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
118 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
119 10F-3 0.01138 0.00489 0.00221 -0.00648 0.01275
|
|
46 47 48 49 50
|
|
(A1)--V (A1)--V (A2)--V (B1)--V (A2)--V
|
|
Eigenvalues -- 1.81848 2.00507 2.01381 2.06647 2.07052
|
|
1 1 Si 1S -0.01797 0.00036 0.00000 0.00000 0.00000
|
|
2 2S 0.02008 0.00088 0.00000 0.00000 0.00000
|
|
3 3S -0.19769 0.00648 0.00000 0.00000 0.00000
|
|
4 4S -5.04505 0.06255 0.00000 0.00000 0.00000
|
|
5 5S 13.22472 -0.16202 0.00000 0.00000 0.00000
|
|
6 6S 2.23374 0.41684 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 0.00000 0.01216 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PZ 0.28753 -0.01423 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 0.00081 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PZ 0.17039 -0.00711 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 -0.05404 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ -0.97276 0.07449 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 0.08230 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ -7.59594 -0.22388 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.01921 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ -0.17067 -0.13420 0.00000 0.00000 0.00000
|
|
22 12D 0 1.02272 0.23203 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 -0.19391 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 -1.41523 -0.07555 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.19389 0.00000 -0.07734
|
|
27 13D 0 0.90717 0.00687 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.15357 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 -1.53855 0.08882 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 -0.17833 0.00000 0.13930
|
|
32 14D 0 0.18556 0.10648 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 -0.15138 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 -0.21529 -0.06886 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.14540 0.00000 0.10132
|
|
37 15F 0 0.15473 -0.39099 0.00000 0.00000 0.00000
|
|
38 15F+1 0.00000 0.00000 0.00000 0.27444 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15F+2 1.26772 0.05837 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.13936 0.00000 -0.49671
|
|
42 15F+3 0.00000 0.00000 0.00000 0.29484 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 0.14373 0.13013 0.00000 0.00000 0.00000
|
|
45 16F+1 0.00000 0.00000 0.00000 -0.08453 0.00000
|
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+2 0.55617 -0.03291 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 -0.27443 0.00000 0.75442
|
|
49 16F+3 0.00000 0.00000 0.00000 -0.32564 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 17G 0 -0.22501 -0.40905 0.00000 0.00000 0.00000
|
|
52 17G+1 0.00000 0.00000 0.00000 0.59173 0.00000
|
|
53 17G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 17G+2 -0.30657 0.15000 0.00000 0.00000 0.00000
|
|
55 17G-2 0.00000 0.00000 0.33639 0.00000 -0.04453
|
|
56 17G+3 0.00000 0.00000 0.00000 0.17159 0.00000
|
|
57 17G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 17G+4 0.13218 -0.38779 0.00000 0.00000 0.00000
|
|
59 17G-4 0.00000 0.00000 0.40075 0.00000 0.33350
|
|
60 2 H 1S -0.01745 -0.00524 0.00000 0.00000 0.00000
|
|
61 2S 1.55397 -0.07679 0.00000 0.00000 0.00000
|
|
62 3S -8.54038 0.06526 0.00000 0.00000 0.00000
|
|
63 4S -0.99518 -0.23208 0.00000 0.00000 0.00000
|
|
64 5PX 0.00000 0.00000 -0.02574 -0.01833 0.06397
|
|
65 5PY -0.01355 0.00397 0.00000 0.00000 0.00000
|
|
66 5PZ 0.01105 -0.00398 0.00000 0.00000 0.00000
|
|
67 6PX 0.00000 0.00000 0.17703 0.12928 -0.45783
|
|
68 6PY -0.01725 -0.03856 0.00000 0.00000 0.00000
|
|
69 6PZ 0.02694 0.03209 0.00000 0.00000 0.00000
|
|
70 7PX 0.00000 0.00000 -0.14357 -0.15199 0.21509
|
|
71 7PY 2.73698 0.15543 0.00000 0.00000 0.00000
|
|
72 7PZ -2.25830 0.12506 0.00000 0.00000 0.00000
|
|
73 8D 0 -0.00038 0.02431 0.00000 0.00000 0.00000
|
|
74 8D+1 0.00000 0.00000 0.03746 -0.04698 0.03167
|
|
75 8D-1 -0.01100 0.02975 0.00000 0.00000 0.00000
|
|
76 8D+2 -0.01511 -0.05491 0.00000 0.00000 0.00000
|
|
77 8D-2 0.00000 0.00000 0.05225 -0.03478 -0.00234
|
|
78 9D 0 -0.03637 -0.17915 0.00000 0.00000 0.00000
|
|
79 9D+1 0.00000 0.00000 -0.26430 0.35943 -0.25329
|
|
80 9D-1 0.20199 -0.22305 0.00000 0.00000 0.00000
|
|
81 9D+2 0.16391 0.39097 0.00000 0.00000 0.00000
|
|
82 9D-2 0.00000 0.00000 -0.39670 0.25451 0.03734
|
|
83 10F 0 0.00417 0.00459 0.00000 0.00000 0.00000
|
|
84 10F+1 0.00000 0.00000 0.00164 -0.00927 0.01145
|
|
85 10F-1 0.02995 0.00220 0.00000 0.00000 0.00000
|
|
86 10F+2 0.02388 -0.00386 0.00000 0.00000 0.00000
|
|
87 10F-2 0.00000 0.00000 0.00217 0.00158 -0.01951
|
|
88 10F+3 0.00000 0.00000 0.01238 0.00321 -0.00767
|
|
89 10F-3 -0.01392 0.00380 0.00000 0.00000 0.00000
|
|
90 3 H 1S -0.01745 -0.00524 0.00000 0.00000 0.00000
|
|
91 2S 1.55397 -0.07679 0.00000 0.00000 0.00000
|
|
92 3S -8.54038 0.06526 0.00000 0.00000 0.00000
|
|
93 4S -0.99518 -0.23208 0.00000 0.00000 0.00000
|
|
94 5PX 0.00000 0.00000 0.02574 -0.01833 -0.06397
|
|
95 5PY 0.01355 -0.00397 0.00000 0.00000 0.00000
|
|
96 5PZ 0.01105 -0.00398 0.00000 0.00000 0.00000
|
|
97 6PX 0.00000 0.00000 -0.17703 0.12928 0.45783
|
|
98 6PY 0.01725 0.03856 0.00000 0.00000 0.00000
|
|
99 6PZ 0.02694 0.03209 0.00000 0.00000 0.00000
|
|
100 7PX 0.00000 0.00000 0.14357 -0.15199 -0.21509
|
|
101 7PY -2.73698 -0.15543 0.00000 0.00000 0.00000
|
|
102 7PZ -2.25830 0.12506 0.00000 0.00000 0.00000
|
|
103 8D 0 -0.00038 0.02431 0.00000 0.00000 0.00000
|
|
104 8D+1 0.00000 0.00000 -0.03746 -0.04698 -0.03167
|
|
105 8D-1 0.01100 -0.02975 0.00000 0.00000 0.00000
|
|
106 8D+2 -0.01511 -0.05491 0.00000 0.00000 0.00000
|
|
107 8D-2 0.00000 0.00000 0.05225 0.03478 -0.00234
|
|
108 9D 0 -0.03637 -0.17915 0.00000 0.00000 0.00000
|
|
109 9D+1 0.00000 0.00000 0.26430 0.35943 0.25329
|
|
110 9D-1 -0.20199 0.22305 0.00000 0.00000 0.00000
|
|
111 9D+2 0.16391 0.39097 0.00000 0.00000 0.00000
|
|
112 9D-2 0.00000 0.00000 -0.39670 -0.25451 0.03734
|
|
113 10F 0 0.00417 0.00459 0.00000 0.00000 0.00000
|
|
114 10F+1 0.00000 0.00000 -0.00164 -0.00927 -0.01145
|
|
115 10F-1 -0.02995 -0.00220 0.00000 0.00000 0.00000
|
|
116 10F+2 0.02388 -0.00386 0.00000 0.00000 0.00000
|
|
117 10F-2 0.00000 0.00000 0.00217 -0.00158 -0.01951
|
|
118 10F+3 0.00000 0.00000 -0.01238 0.00321 0.00767
|
|
119 10F-3 0.01392 -0.00380 0.00000 0.00000 0.00000
|
|
51 52 53 54 55
|
|
(B2)--V (B1)--V (A1)--V (A2)--V (B1)--V
|
|
Eigenvalues -- 2.08506 2.10874 2.15479 2.20748 2.21536
|
|
1 1 Si 1S 0.00000 0.00000 -0.00399 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 -0.00840 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 -0.05921 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 -0.70802 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 1.33734 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 0.60099 0.00000 0.00000
|
|
7 7PX 0.00000 -0.01652 0.00000 0.00000 0.01633
|
|
8 7PY -0.00272 0.00000 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00876 0.00000 0.00000
|
|
10 8PX 0.00000 0.00791 0.00000 0.00000 0.01449
|
|
11 8PY 0.02013 0.00000 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.01718 0.00000 0.00000
|
|
13 9PX 0.00000 0.06092 0.00000 0.00000 -0.03395
|
|
14 9PY 0.13704 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.07840 0.00000 0.00000
|
|
16 10PX 0.00000 -0.02646 0.00000 0.00000 -0.05542
|
|
17 10PY -1.32252 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 -0.97688 0.00000 0.00000
|
|
19 11PX 0.00000 -0.06518 0.00000 0.00000 -0.01193
|
|
20 11PY -0.23995 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 -0.18264 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 0.28845 0.00000 0.00000
|
|
23 12D+1 0.00000 0.11759 0.00000 0.00000 -0.54534
|
|
24 12D-1 0.72478 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 -0.21936 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 -0.54287 0.00000
|
|
27 13D 0 0.00000 0.00000 -0.04927 0.00000 0.00000
|
|
28 13D+1 0.00000 -0.10549 0.00000 0.00000 1.56071
|
|
29 13D-1 0.46470 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 -0.27195 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 1.56242 0.00000
|
|
32 14D 0 0.00000 0.00000 -0.09719 0.00000 0.00000
|
|
33 14D+1 0.00000 -0.07991 0.00000 0.00000 -1.48214
|
|
34 14D-1 -0.04127 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 -0.03856 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 -1.47715 0.00000
|
|
37 15F 0 0.00000 0.00000 0.57931 0.00000 0.00000
|
|
38 15F+1 0.00000 0.33639 0.00000 0.00000 -0.05540
|
|
39 15F-1 -0.65289 0.00000 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 0.34024 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 -0.04685 0.00000
|
|
42 15F+3 0.00000 -0.35056 0.00000 0.00000 -0.00015
|
|
43 15F-3 -0.20427 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00000 0.00000 -0.85200 0.00000 0.00000
|
|
45 16F+1 0.00000 -0.52544 0.00000 0.00000 0.06138
|
|
46 16F-1 0.46853 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+2 0.00000 0.00000 -0.01983 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 -0.04092 0.00000
|
|
49 16F+3 0.00000 0.67618 0.00000 0.00000 0.09157
|
|
50 16F-3 0.61587 0.00000 0.00000 0.00000 0.00000
|
|
51 17G 0 0.00000 0.00000 0.05363 0.00000 0.00000
|
|
52 17G+1 0.00000 0.27653 0.00000 0.00000 -0.19001
|
|
53 17G-1 -0.13134 0.00000 0.00000 0.00000 0.00000
|
|
54 17G+2 0.00000 0.00000 -0.25582 0.00000 0.00000
|
|
55 17G-2 0.00000 0.00000 0.00000 -0.04748 0.00000
|
|
56 17G+3 0.00000 -0.20718 0.00000 0.00000 0.13903
|
|
57 17G-3 -0.13497 0.00000 0.00000 0.00000 0.00000
|
|
58 17G+4 0.00000 0.00000 -0.29243 0.00000 0.00000
|
|
59 17G-4 0.00000 0.00000 0.00000 0.25875 0.00000
|
|
60 2 H 1S -0.00692 0.00000 0.00695 0.00000 0.00000
|
|
61 2S -0.22991 0.00000 0.18097 0.00000 0.00000
|
|
62 3S 1.41344 0.00000 -1.12200 0.00000 0.00000
|
|
63 4S 0.24590 0.00000 -0.17073 0.00000 0.00000
|
|
64 5PX 0.00000 0.05974 0.00000 -0.00490 0.00563
|
|
65 5PY 0.06356 0.00000 0.02504 0.00000 0.00000
|
|
66 5PZ 0.04252 0.00000 0.05107 0.00000 0.00000
|
|
67 6PX 0.00000 -0.43698 0.00000 0.04745 -0.05188
|
|
68 6PY -0.45416 0.00000 -0.17124 0.00000 0.00000
|
|
69 6PZ -0.29710 0.00000 -0.38995 0.00000 0.00000
|
|
70 7PX 0.00000 0.27683 0.00000 -0.11170 0.11169
|
|
71 7PY 0.02907 0.00000 0.28249 0.00000 0.00000
|
|
72 7PZ 0.42136 0.00000 0.03070 0.00000 0.00000
|
|
73 8D 0 0.02562 0.00000 0.02006 0.00000 0.00000
|
|
74 8D+1 0.00000 0.00611 0.00000 0.00065 -0.00254
|
|
75 8D-1 -0.00279 0.00000 0.00778 0.00000 0.00000
|
|
76 8D+2 0.00632 0.00000 0.01063 0.00000 0.00000
|
|
77 8D-2 0.00000 -0.02314 0.00000 -0.00211 -0.00071
|
|
78 9D 0 -0.22745 0.00000 -0.16894 0.00000 0.00000
|
|
79 9D+1 0.00000 -0.06118 0.00000 -0.03127 0.04315
|
|
80 9D-1 0.00214 0.00000 -0.03812 0.00000 0.00000
|
|
81 9D+2 -0.07101 0.00000 -0.08964 0.00000 0.00000
|
|
82 9D-2 0.00000 0.18751 0.00000 0.04312 -0.02227
|
|
83 10F 0 0.00917 0.00000 0.01928 0.00000 0.00000
|
|
84 10F+1 0.00000 0.00418 0.00000 -0.01010 0.00489
|
|
85 10F-1 -0.01492 0.00000 -0.01412 0.00000 0.00000
|
|
86 10F+2 0.00726 0.00000 0.00453 0.00000 0.00000
|
|
87 10F-2 0.00000 -0.02080 0.00000 0.01521 -0.01489
|
|
88 10F+3 0.00000 -0.01186 0.00000 0.01029 -0.01348
|
|
89 10F-3 -0.01432 0.00000 0.00419 0.00000 0.00000
|
|
90 3 H 1S 0.00692 0.00000 0.00695 0.00000 0.00000
|
|
91 2S 0.22991 0.00000 0.18097 0.00000 0.00000
|
|
92 3S -1.41344 0.00000 -1.12200 0.00000 0.00000
|
|
93 4S -0.24590 0.00000 -0.17073 0.00000 0.00000
|
|
94 5PX 0.00000 0.05974 0.00000 0.00490 0.00563
|
|
95 5PY 0.06356 0.00000 -0.02504 0.00000 0.00000
|
|
96 5PZ -0.04252 0.00000 0.05107 0.00000 0.00000
|
|
97 6PX 0.00000 -0.43698 0.00000 -0.04745 -0.05188
|
|
98 6PY -0.45416 0.00000 0.17124 0.00000 0.00000
|
|
99 6PZ 0.29710 0.00000 -0.38995 0.00000 0.00000
|
|
100 7PX 0.00000 0.27683 0.00000 0.11170 0.11169
|
|
101 7PY 0.02907 0.00000 -0.28249 0.00000 0.00000
|
|
102 7PZ -0.42136 0.00000 0.03070 0.00000 0.00000
|
|
103 8D 0 -0.02562 0.00000 0.02006 0.00000 0.00000
|
|
104 8D+1 0.00000 0.00611 0.00000 -0.00065 -0.00254
|
|
105 8D-1 -0.00279 0.00000 -0.00778 0.00000 0.00000
|
|
106 8D+2 -0.00632 0.00000 0.01063 0.00000 0.00000
|
|
107 8D-2 0.00000 0.02314 0.00000 -0.00211 0.00071
|
|
108 9D 0 0.22745 0.00000 -0.16894 0.00000 0.00000
|
|
109 9D+1 0.00000 -0.06118 0.00000 0.03127 0.04315
|
|
110 9D-1 0.00214 0.00000 0.03812 0.00000 0.00000
|
|
111 9D+2 0.07101 0.00000 -0.08964 0.00000 0.00000
|
|
112 9D-2 0.00000 -0.18751 0.00000 0.04312 0.02227
|
|
113 10F 0 -0.00917 0.00000 0.01928 0.00000 0.00000
|
|
114 10F+1 0.00000 0.00418 0.00000 0.01010 0.00489
|
|
115 10F-1 -0.01492 0.00000 0.01412 0.00000 0.00000
|
|
116 10F+2 -0.00726 0.00000 0.00453 0.00000 0.00000
|
|
117 10F-2 0.00000 0.02080 0.00000 0.01521 0.01489
|
|
118 10F+3 0.00000 -0.01186 0.00000 -0.01029 -0.01348
|
|
119 10F-3 -0.01432 0.00000 -0.00419 0.00000 0.00000
|
|
56 57 58 59 60
|
|
(B2)--V (A1)--V (B1)--V (A1)--V (B2)--V
|
|
Eigenvalues -- 2.22014 2.22820 2.27240 2.28075 2.33493
|
|
1 1 Si 1S 0.00000 -0.00148 0.00000 -0.01125 0.00000
|
|
2 2S 0.00000 -0.00186 0.00000 -0.02221 0.00000
|
|
3 3S 0.00000 -0.01723 0.00000 -0.17275 0.00000
|
|
4 4S 0.00000 -0.01435 0.00000 -2.48059 0.00000
|
|
5 5S 0.00000 -0.12692 0.00000 5.18927 0.00000
|
|
6 6S 0.00000 0.13984 0.00000 0.59616 0.00000
|
|
7 7PX 0.00000 0.00000 -0.00052 0.00000 0.00000
|
|
8 7PY 0.08788 0.00000 0.00000 0.00000 0.02814
|
|
9 7PZ 0.00000 0.00383 0.00000 0.09583 0.00000
|
|
10 8PX 0.00000 0.00000 -0.00010 0.00000 0.00000
|
|
11 8PY 0.04651 0.00000 0.00000 0.00000 -0.00370
|
|
12 8PZ 0.00000 0.00869 0.00000 0.04398 0.00000
|
|
13 9PX 0.00000 0.00000 0.00439 0.00000 0.00000
|
|
14 9PY -0.21697 0.00000 0.00000 0.00000 -0.45308
|
|
15 9PZ 0.00000 0.02577 0.00000 -0.08518 0.00000
|
|
16 10PX 0.00000 0.00000 -0.00833 0.00000 0.00000
|
|
17 10PY -1.79793 0.00000 0.00000 0.00000 1.34082
|
|
18 10PZ 0.00000 -0.02880 0.00000 -3.01394 0.00000
|
|
19 11PX 0.00000 0.00000 0.00522 0.00000 0.00000
|
|
20 11PY 0.23933 0.00000 0.00000 0.00000 0.41536
|
|
21 11PZ 0.00000 -0.07029 0.00000 0.03214 0.00000
|
|
22 12D 0 0.00000 -0.35474 0.00000 0.24642 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00681 0.00000 0.00000
|
|
24 12D-1 0.19710 0.00000 0.00000 0.00000 -1.20517
|
|
25 12D+2 0.00000 -0.25662 0.00000 -0.47626 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 1.15854 0.00000 0.48517 0.00000
|
|
28 13D+1 0.00000 0.00000 -0.02529 0.00000 0.00000
|
|
29 13D-1 1.56939 0.00000 0.00000 0.00000 0.05113
|
|
30 13D+2 0.00000 0.72839 0.00000 -1.40783 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 -1.11687 0.00000 -0.18941 0.00000
|
|
33 14D+1 0.00000 0.00000 0.05392 0.00000 0.00000
|
|
34 14D-1 -0.67364 0.00000 0.00000 0.00000 -0.20301
|
|
35 14D+2 0.00000 -0.65901 0.00000 0.57657 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00000 0.02838 0.00000 0.21894 0.00000
|
|
38 15F+1 0.00000 0.00000 -0.55165 0.00000 0.00000
|
|
39 15F-1 -0.22395 0.00000 0.00000 0.00000 0.77606
|
|
40 15F+2 0.00000 0.01884 0.00000 1.44445 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 -0.36328 0.00000 0.00000
|
|
43 15F-3 0.52382 0.00000 0.00000 0.00000 -0.72347
|
|
44 16F 0 0.00000 -0.14502 0.00000 0.26255 0.00000
|
|
45 16F+1 0.00000 0.00000 1.01580 0.00000 0.00000
|
|
46 16F-1 0.09862 0.00000 0.00000 0.00000 -0.49795
|
|
47 16F+2 0.00000 -0.04775 0.00000 -0.85815 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.67709 0.00000 0.00000
|
|
50 16F-3 -0.30611 0.00000 0.00000 0.00000 0.95134
|
|
51 17G 0 0.00000 -0.29812 0.00000 -0.26685 0.00000
|
|
52 17G+1 0.00000 0.00000 0.25444 0.00000 0.00000
|
|
53 17G-1 -0.03636 0.00000 0.00000 0.00000 0.07029
|
|
54 17G+2 0.00000 0.25471 0.00000 -0.20165 0.00000
|
|
55 17G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 17G+3 0.00000 0.00000 0.02302 0.00000 0.00000
|
|
57 17G-3 0.28126 0.00000 0.00000 0.00000 0.48270
|
|
58 17G+4 0.00000 0.32215 0.00000 0.09195 0.00000
|
|
59 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 2 H 1S -0.01200 0.00012 0.00000 0.01606 0.01030
|
|
61 2S -0.65185 0.00924 0.00000 0.48012 0.07044
|
|
62 3S 2.39445 0.02084 0.00000 -3.61617 -1.25159
|
|
63 4S -0.36890 -0.05481 0.00000 0.04620 -0.33819
|
|
64 5PX 0.00000 0.00000 -0.00400 0.00000 0.00000
|
|
65 5PY 0.04286 0.00812 0.00000 -0.03628 -0.02955
|
|
66 5PZ -0.01297 0.00876 0.00000 0.04724 0.01225
|
|
67 6PX 0.00000 0.00000 0.02980 0.00000 0.00000
|
|
68 6PY -0.32315 -0.06320 0.00000 0.33285 0.28377
|
|
69 6PZ 0.12169 -0.07805 0.00000 -0.39268 -0.13496
|
|
70 7PX 0.00000 0.00000 -0.01300 0.00000 0.00000
|
|
71 7PY -0.27087 0.05584 0.00000 0.46030 -0.27947
|
|
72 7PZ 0.53678 0.13720 0.00000 -0.56528 0.06336
|
|
73 8D 0 -0.02573 0.00043 0.00000 0.00049 -0.01853
|
|
74 8D+1 0.00000 0.00000 -0.00276 0.00000 0.00000
|
|
75 8D-1 -0.04087 0.00227 0.00000 0.00938 0.00051
|
|
76 8D+2 0.03448 -0.00006 0.00000 0.01241 0.01783
|
|
77 8D-2 0.00000 0.00000 -0.00111 0.00000 0.00000
|
|
78 9D 0 0.19533 0.03114 0.00000 -0.04859 0.13547
|
|
79 9D+1 0.00000 0.00000 0.00031 0.00000 0.00000
|
|
80 9D-1 0.27799 -0.02369 0.00000 -0.00294 -0.01492
|
|
81 9D+2 -0.31506 0.01328 0.00000 -0.06290 -0.14653
|
|
82 9D-2 0.00000 0.00000 -0.01339 0.00000 0.00000
|
|
83 10F 0 -0.00461 0.01792 0.00000 -0.00721 -0.02046
|
|
84 10F+1 0.00000 0.00000 -0.01842 0.00000 0.00000
|
|
85 10F-1 0.00434 -0.01469 0.00000 -0.00134 -0.00630
|
|
86 10F+2 -0.00057 0.00019 0.00000 -0.00963 -0.01229
|
|
87 10F-2 0.00000 0.00000 0.00007 0.00000 0.00000
|
|
88 10F+3 0.00000 0.00000 -0.01068 0.00000 0.00000
|
|
89 10F-3 -0.00444 -0.01179 0.00000 0.00058 0.00275
|
|
90 3 H 1S 0.01200 0.00012 0.00000 0.01606 -0.01030
|
|
91 2S 0.65185 0.00924 0.00000 0.48012 -0.07044
|
|
92 3S -2.39445 0.02084 0.00000 -3.61617 1.25159
|
|
93 4S 0.36890 -0.05481 0.00000 0.04620 0.33819
|
|
94 5PX 0.00000 0.00000 -0.00400 0.00000 0.00000
|
|
95 5PY 0.04286 -0.00812 0.00000 0.03628 -0.02955
|
|
96 5PZ 0.01297 0.00876 0.00000 0.04724 -0.01225
|
|
97 6PX 0.00000 0.00000 0.02980 0.00000 0.00000
|
|
98 6PY -0.32315 0.06320 0.00000 -0.33285 0.28377
|
|
99 6PZ -0.12169 -0.07805 0.00000 -0.39268 0.13496
|
|
100 7PX 0.00000 0.00000 -0.01300 0.00000 0.00000
|
|
101 7PY -0.27087 -0.05584 0.00000 -0.46030 -0.27947
|
|
102 7PZ -0.53678 0.13720 0.00000 -0.56528 -0.06336
|
|
103 8D 0 0.02573 0.00043 0.00000 0.00049 0.01853
|
|
104 8D+1 0.00000 0.00000 -0.00276 0.00000 0.00000
|
|
105 8D-1 -0.04087 -0.00227 0.00000 -0.00938 0.00051
|
|
106 8D+2 -0.03448 -0.00006 0.00000 0.01241 -0.01783
|
|
107 8D-2 0.00000 0.00000 0.00111 0.00000 0.00000
|
|
108 9D 0 -0.19533 0.03114 0.00000 -0.04859 -0.13547
|
|
109 9D+1 0.00000 0.00000 0.00031 0.00000 0.00000
|
|
110 9D-1 0.27799 0.02369 0.00000 0.00294 -0.01492
|
|
111 9D+2 0.31506 0.01328 0.00000 -0.06290 0.14653
|
|
112 9D-2 0.00000 0.00000 0.01339 0.00000 0.00000
|
|
113 10F 0 0.00461 0.01792 0.00000 -0.00721 0.02046
|
|
114 10F+1 0.00000 0.00000 -0.01842 0.00000 0.00000
|
|
115 10F-1 0.00434 0.01469 0.00000 0.00134 -0.00630
|
|
116 10F+2 0.00057 0.00019 0.00000 -0.00963 0.01229
|
|
117 10F-2 0.00000 0.00000 -0.00007 0.00000 0.00000
|
|
118 10F+3 0.00000 0.00000 -0.01068 0.00000 0.00000
|
|
119 10F-3 -0.00444 0.01179 0.00000 -0.00058 0.00275
|
|
61 62 63 64 65
|
|
(A1)--V (A1)--V (B1)--V (A2)--V (B2)--V
|
|
Eigenvalues -- 2.33832 2.38960 2.40989 2.43329 2.43844
|
|
1 1 Si 1S -0.00580 -0.00252 0.00000 0.00000 0.00000
|
|
2 2S 0.01423 0.01309 0.00000 0.00000 0.00000
|
|
3 3S -0.06441 -0.02224 0.00000 0.00000 0.00000
|
|
4 4S -2.08517 -1.31416 0.00000 0.00000 0.00000
|
|
5 5S 5.76684 3.85350 0.00000 0.00000 0.00000
|
|
6 6S -0.70876 0.08358 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 -0.00484 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 -0.01217
|
|
9 7PZ 0.11746 0.06889 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 -0.02074 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00606
|
|
12 8PZ 0.03365 0.02893 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 -0.12711 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 -0.06112
|
|
15 9PZ -0.57429 -0.27066 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 0.72209 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.52863
|
|
18 10PZ -2.46582 -2.36587 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.03094 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.01537
|
|
21 11PZ 0.51440 0.15989 0.00000 0.00000 0.00000
|
|
22 12D 0 -0.17644 0.19907 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 -0.33008 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 -0.55942
|
|
25 12D+2 0.14000 0.06238 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 -0.34508 0.00000
|
|
27 13D 0 0.70020 1.50283 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 -0.55642 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 -0.65556
|
|
30 13D+2 -2.08193 -0.47532 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 -0.71266 0.00000
|
|
32 14D 0 -0.31482 -0.92527 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.31598 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.15761
|
|
35 14D+2 1.19244 0.08750 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.38091 0.00000
|
|
37 15F 0 0.48302 -0.62958 0.00000 0.00000 0.00000
|
|
38 15F+1 0.00000 0.00000 0.52260 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 1.33646
|
|
40 15F+2 0.28510 -0.00698 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 1.07299 0.00000
|
|
42 15F+3 0.00000 0.00000 -0.69097 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.27378
|
|
44 16F 0 -0.27105 0.55459 0.00000 0.00000 0.00000
|
|
45 16F+1 0.00000 0.00000 -0.37534 0.00000 0.00000
|
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 -0.64861
|
|
47 16F+2 0.57159 0.28469 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 -0.66732 0.00000
|
|
49 16F+3 0.00000 0.00000 0.59874 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 -0.24770
|
|
51 17G 0 -0.22556 0.23910 0.00000 0.00000 0.00000
|
|
52 17G+1 0.00000 0.00000 -0.23421 0.00000 0.00000
|
|
53 17G-1 0.00000 0.00000 0.00000 0.00000 -0.90428
|
|
54 17G+2 0.38574 -0.30161 0.00000 0.00000 0.00000
|
|
55 17G-2 0.00000 0.00000 0.00000 -0.67694 0.00000
|
|
56 17G+3 0.00000 0.00000 0.91012 0.00000 0.00000
|
|
57 17G-3 0.00000 0.00000 0.00000 0.00000 -0.10199
|
|
58 17G+4 0.00475 -0.65550 0.00000 0.00000 0.00000
|
|
59 17G-4 0.00000 0.00000 0.00000 0.69973 0.00000
|
|
60 2 H 1S -0.00260 -0.00247 0.00000 0.00000 0.00845
|
|
61 2S 0.45525 0.34593 0.00000 0.00000 -0.01526
|
|
62 3S -3.07315 -2.12969 0.00000 0.00000 -1.13765
|
|
63 4S 0.31502 -0.12418 0.00000 0.00000 0.04635
|
|
64 5PX 0.00000 0.00000 -0.02253 0.01467 0.00000
|
|
65 5PY -0.00576 -0.00811 0.00000 0.00000 0.00733
|
|
66 5PZ 0.00683 -0.01382 0.00000 0.00000 0.05713
|
|
67 6PX 0.00000 0.00000 0.22925 -0.17202 0.00000
|
|
68 6PY 0.01076 -0.00925 0.00000 0.00000 -0.06098
|
|
69 6PZ 0.00600 0.11791 0.00000 0.00000 -0.51475
|
|
70 7PX 0.00000 0.00000 -0.88645 0.94076 0.00000
|
|
71 7PY 0.86319 1.24807 0.00000 0.00000 0.69776
|
|
72 7PZ -1.17023 -0.33726 0.00000 0.00000 0.76702
|
|
73 8D 0 -0.00672 -0.00297 0.00000 0.00000 -0.02268
|
|
74 8D+1 0.00000 0.00000 -0.00479 -0.02039 0.00000
|
|
75 8D-1 -0.01198 -0.01361 0.00000 0.00000 -0.00160
|
|
76 8D+2 -0.00033 0.00860 0.00000 0.00000 0.00325
|
|
77 8D-2 0.00000 0.00000 -0.00731 -0.00954 0.00000
|
|
78 9D 0 0.01033 0.07174 0.00000 0.00000 0.27172
|
|
79 9D+1 0.00000 0.00000 -0.01802 0.23546 0.00000
|
|
80 9D-1 0.17915 0.15164 0.00000 0.00000 0.04682
|
|
81 9D+2 0.01977 0.00483 0.00000 0.00000 0.02942
|
|
82 9D-2 0.00000 0.00000 0.12163 0.01056 0.00000
|
|
83 10F 0 -0.00597 0.01705 0.00000 0.00000 0.03336
|
|
84 10F+1 0.00000 0.00000 -0.01712 0.01399 0.00000
|
|
85 10F-1 0.02236 -0.01681 0.00000 0.00000 -0.03261
|
|
86 10F+2 0.00176 0.02445 0.00000 0.00000 0.00415
|
|
87 10F-2 0.00000 0.00000 0.03502 -0.03604 0.00000
|
|
88 10F+3 0.00000 0.00000 0.01977 -0.02034 0.00000
|
|
89 10F-3 0.00052 -0.01549 0.00000 0.00000 -0.01063
|
|
90 3 H 1S -0.00260 -0.00247 0.00000 0.00000 -0.00845
|
|
91 2S 0.45525 0.34593 0.00000 0.00000 0.01526
|
|
92 3S -3.07315 -2.12969 0.00000 0.00000 1.13765
|
|
93 4S 0.31502 -0.12418 0.00000 0.00000 -0.04635
|
|
94 5PX 0.00000 0.00000 -0.02253 -0.01467 0.00000
|
|
95 5PY 0.00576 0.00811 0.00000 0.00000 0.00733
|
|
96 5PZ 0.00683 -0.01382 0.00000 0.00000 -0.05713
|
|
97 6PX 0.00000 0.00000 0.22925 0.17202 0.00000
|
|
98 6PY -0.01076 0.00925 0.00000 0.00000 -0.06098
|
|
99 6PZ 0.00600 0.11791 0.00000 0.00000 0.51475
|
|
100 7PX 0.00000 0.00000 -0.88645 -0.94076 0.00000
|
|
101 7PY -0.86319 -1.24807 0.00000 0.00000 0.69776
|
|
102 7PZ -1.17023 -0.33726 0.00000 0.00000 -0.76702
|
|
103 8D 0 -0.00672 -0.00297 0.00000 0.00000 0.02268
|
|
104 8D+1 0.00000 0.00000 -0.00479 0.02039 0.00000
|
|
105 8D-1 0.01198 0.01361 0.00000 0.00000 -0.00160
|
|
106 8D+2 -0.00033 0.00860 0.00000 0.00000 -0.00325
|
|
107 8D-2 0.00000 0.00000 0.00731 -0.00954 0.00000
|
|
108 9D 0 0.01033 0.07174 0.00000 0.00000 -0.27172
|
|
109 9D+1 0.00000 0.00000 -0.01802 -0.23546 0.00000
|
|
110 9D-1 -0.17915 -0.15164 0.00000 0.00000 0.04682
|
|
111 9D+2 0.01977 0.00483 0.00000 0.00000 -0.02942
|
|
112 9D-2 0.00000 0.00000 -0.12163 0.01056 0.00000
|
|
113 10F 0 -0.00597 0.01705 0.00000 0.00000 -0.03336
|
|
114 10F+1 0.00000 0.00000 -0.01712 -0.01399 0.00000
|
|
115 10F-1 -0.02236 0.01681 0.00000 0.00000 -0.03261
|
|
116 10F+2 0.00176 0.02445 0.00000 0.00000 -0.00415
|
|
117 10F-2 0.00000 0.00000 -0.03502 -0.03604 0.00000
|
|
118 10F+3 0.00000 0.00000 0.01977 0.02034 0.00000
|
|
119 10F-3 -0.00052 0.01549 0.00000 0.00000 -0.01063
|
|
66 67 68 69 70
|
|
(B2)--V (A2)--V (A1)--V (B2)--V (B1)--V
|
|
Eigenvalues -- 2.54185 2.59227 2.60876 2.62555 2.71215
|
|
1 1 Si 1S 0.00000 0.00000 0.00796 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.01543 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.07246 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 -3.29226 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 9.81223 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 1.99156 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.03065
|
|
8 7PY 0.23850 0.00000 0.00000 -0.20399 0.00000
|
|
9 7PZ 0.00000 0.00000 0.21439 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.02532
|
|
11 8PY 0.07330 0.00000 0.00000 -0.07126 0.00000
|
|
12 8PZ 0.00000 0.00000 0.05899 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 -0.05503
|
|
14 9PY -0.95955 0.00000 0.00000 0.89505 0.00000
|
|
15 9PZ 0.00000 0.00000 -0.93801 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 -0.45056
|
|
17 10PY -6.04082 0.00000 0.00000 4.65679 0.00000
|
|
18 10PZ 0.00000 0.00000 -5.73881 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 -0.05040
|
|
20 11PY 0.07495 0.00000 0.00000 0.19129 0.00000
|
|
21 11PZ 0.00000 0.00000 -0.14423 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 0.42344 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.31050
|
|
24 12D-1 1.50970 0.00000 0.00000 -1.36711 0.00000
|
|
25 12D+2 0.00000 0.00000 -0.84576 0.00000 0.00000
|
|
26 12D-2 0.00000 0.19954 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 1.28644 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 -0.11723
|
|
29 13D-1 4.79607 0.00000 0.00000 -3.24017 0.00000
|
|
30 13D+2 0.00000 0.00000 -2.32362 0.00000 0.00000
|
|
31 13D-2 0.00000 -0.11685 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 -0.38088 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.23754
|
|
34 14D-1 -1.40788 0.00000 0.00000 0.63810 0.00000
|
|
35 14D+2 0.00000 0.00000 0.61165 0.00000 0.00000
|
|
36 14D-2 0.00000 0.16973 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00000 0.00000 0.34219 0.00000 0.00000
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.03900
|
|
39 15F-1 -1.34519 0.00000 0.00000 0.96496 0.00000
|
|
40 15F+2 0.00000 0.00000 1.49742 0.00000 0.00000
|
|
41 15F-2 0.00000 -0.34233 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.40413
|
|
43 15F-3 0.44581 0.00000 0.00000 -0.65745 0.00000
|
|
44 16F 0 0.00000 0.00000 0.03461 0.00000 0.00000
|
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.16425
|
|
46 16F-1 -0.32080 0.00000 0.00000 0.28004 0.00000
|
|
47 16F+2 0.00000 0.00000 0.37949 0.00000 0.00000
|
|
48 16F-2 0.00000 0.16716 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 -0.01757
|
|
50 16F-3 0.11073 0.00000 0.00000 -0.17070 0.00000
|
|
51 17G 0 0.00000 0.00000 -0.32720 0.00000 0.00000
|
|
52 17G+1 0.00000 0.00000 0.00000 0.00000 -0.57843
|
|
53 17G-1 -0.22658 0.00000 0.00000 -0.35946 0.00000
|
|
54 17G+2 0.00000 0.00000 -1.04461 0.00000 0.00000
|
|
55 17G-2 0.00000 0.71800 0.00000 0.00000 0.00000
|
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 -0.11922
|
|
57 17G-3 -0.15581 0.00000 0.00000 1.00663 0.00000
|
|
58 17G+4 0.00000 0.00000 0.50795 0.00000 0.00000
|
|
59 17G-4 0.00000 0.52197 0.00000 0.00000 0.00000
|
|
60 2 H 1S -0.01060 0.00000 0.02353 0.02210 0.00000
|
|
61 2S -0.38637 0.00000 -0.14224 -0.14891 0.00000
|
|
62 3S 6.21605 0.00000 -5.52647 -4.36933 0.00000
|
|
63 4S 0.70061 0.00000 -1.15464 -1.00723 0.00000
|
|
64 5PX 0.00000 -0.03656 0.00000 0.00000 0.09783
|
|
65 5PY 0.01176 0.00000 -0.01714 -0.01994 0.00000
|
|
66 5PZ -0.04395 0.00000 0.00804 0.00360 0.00000
|
|
67 6PX 0.00000 0.30687 0.00000 0.00000 -0.77004
|
|
68 6PY -0.04729 0.00000 0.04111 0.07409 0.00000
|
|
69 6PZ 0.25765 0.00000 0.02203 0.04819 0.00000
|
|
70 7PX 0.00000 -0.48429 0.00000 0.00000 0.84127
|
|
71 7PY -1.96613 0.00000 1.95399 1.51044 0.00000
|
|
72 7PZ 1.83878 0.00000 -1.92935 -1.63777 0.00000
|
|
73 8D 0 0.01980 0.00000 0.02399 0.03770 0.00000
|
|
74 8D+1 0.00000 -0.04371 0.00000 0.00000 -0.07371
|
|
75 8D-1 0.05598 0.00000 -0.02474 -0.01105 0.00000
|
|
76 8D+2 -0.02830 0.00000 -0.04310 -0.05558 0.00000
|
|
77 8D-2 0.00000 -0.06387 0.00000 0.00000 -0.02092
|
|
78 9D 0 -0.08817 0.00000 -0.27775 -0.36631 0.00000
|
|
79 9D+1 0.00000 0.34277 0.00000 0.00000 0.64052
|
|
80 9D-1 -0.69747 0.00000 0.45582 0.32136 0.00000
|
|
81 9D+2 0.14184 0.00000 0.48996 0.59092 0.00000
|
|
82 9D-2 0.00000 0.54931 0.00000 0.00000 0.17704
|
|
83 10F 0 0.00239 0.00000 0.00425 0.00973 0.00000
|
|
84 10F+1 0.00000 -0.00930 0.00000 0.00000 -0.00399
|
|
85 10F-1 -0.01687 0.00000 0.01759 0.01345 0.00000
|
|
86 10F+2 -0.01471 0.00000 0.01756 0.01694 0.00000
|
|
87 10F-2 0.00000 0.00272 0.00000 0.00000 0.01017
|
|
88 10F+3 0.00000 0.01108 0.00000 0.00000 -0.01060
|
|
89 10F-3 0.00582 0.00000 -0.00512 -0.00632 0.00000
|
|
90 3 H 1S 0.01060 0.00000 0.02353 -0.02210 0.00000
|
|
91 2S 0.38637 0.00000 -0.14224 0.14891 0.00000
|
|
92 3S -6.21605 0.00000 -5.52647 4.36933 0.00000
|
|
93 4S -0.70061 0.00000 -1.15464 1.00723 0.00000
|
|
94 5PX 0.00000 0.03656 0.00000 0.00000 0.09783
|
|
95 5PY 0.01176 0.00000 0.01714 -0.01994 0.00000
|
|
96 5PZ 0.04395 0.00000 0.00804 -0.00360 0.00000
|
|
97 6PX 0.00000 -0.30687 0.00000 0.00000 -0.77004
|
|
98 6PY -0.04729 0.00000 -0.04111 0.07409 0.00000
|
|
99 6PZ -0.25765 0.00000 0.02203 -0.04819 0.00000
|
|
100 7PX 0.00000 0.48429 0.00000 0.00000 0.84127
|
|
101 7PY -1.96613 0.00000 -1.95399 1.51044 0.00000
|
|
102 7PZ -1.83878 0.00000 -1.92935 1.63777 0.00000
|
|
103 8D 0 -0.01980 0.00000 0.02399 -0.03770 0.00000
|
|
104 8D+1 0.00000 0.04371 0.00000 0.00000 -0.07371
|
|
105 8D-1 0.05598 0.00000 0.02474 -0.01105 0.00000
|
|
106 8D+2 0.02830 0.00000 -0.04310 0.05558 0.00000
|
|
107 8D-2 0.00000 -0.06387 0.00000 0.00000 0.02092
|
|
108 9D 0 0.08817 0.00000 -0.27775 0.36631 0.00000
|
|
109 9D+1 0.00000 -0.34277 0.00000 0.00000 0.64052
|
|
110 9D-1 -0.69747 0.00000 -0.45582 0.32136 0.00000
|
|
111 9D+2 -0.14184 0.00000 0.48996 -0.59092 0.00000
|
|
112 9D-2 0.00000 0.54931 0.00000 0.00000 -0.17704
|
|
113 10F 0 -0.00239 0.00000 0.00425 -0.00973 0.00000
|
|
114 10F+1 0.00000 0.00930 0.00000 0.00000 -0.00399
|
|
115 10F-1 -0.01687 0.00000 -0.01759 0.01345 0.00000
|
|
116 10F+2 0.01471 0.00000 0.01756 -0.01694 0.00000
|
|
117 10F-2 0.00000 0.00272 0.00000 0.00000 -0.01017
|
|
118 10F+3 0.00000 -0.01108 0.00000 0.00000 -0.01060
|
|
119 10F-3 0.00582 0.00000 0.00512 -0.00632 0.00000
|
|
71 72 73 74 75
|
|
(A1)--V (A2)--V (B1)--V (A1)--V (B2)--V
|
|
Eigenvalues -- 2.74945 2.78858 2.82468 2.84336 2.90576
|
|
1 1 Si 1S -0.00340 0.00000 0.00000 -0.01119 0.00000
|
|
2 2S 0.01964 0.00000 0.00000 0.00757 0.00000
|
|
3 3S -0.01592 0.00000 0.00000 -0.12209 0.00000
|
|
4 4S -0.28445 0.00000 0.00000 -0.36282 0.00000
|
|
5 5S 0.84016 0.00000 0.00000 0.05487 0.00000
|
|
6 6S 0.96628 0.00000 0.00000 -0.19740 0.00000
|
|
7 7PX 0.00000 0.00000 0.03348 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 -0.04925
|
|
9 7PZ 0.01357 0.00000 0.00000 -0.06266 0.00000
|
|
10 8PX 0.00000 0.00000 0.02180 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 -0.02847
|
|
12 8PZ 0.04267 0.00000 0.00000 -0.00993 0.00000
|
|
13 9PX 0.00000 0.00000 -0.06716 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.16709
|
|
15 9PZ 0.04301 0.00000 0.00000 0.34619 0.00000
|
|
16 10PX 0.00000 0.00000 -0.52878 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 1.22763
|
|
18 10PZ -1.52427 0.00000 0.00000 0.06182 0.00000
|
|
19 11PX 0.00000 0.00000 -0.04805 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.22507
|
|
21 11PZ -0.33139 0.00000 0.00000 0.05994 0.00000
|
|
22 12D 0 0.97846 0.00000 0.00000 0.02590 0.00000
|
|
23 12D+1 0.00000 0.00000 0.34037 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 -0.50417
|
|
25 12D+2 0.27272 0.00000 0.00000 0.02110 0.00000
|
|
26 12D-2 0.00000 -0.42012 0.00000 0.00000 0.00000
|
|
27 13D 0 0.51235 0.00000 0.00000 -0.10050 0.00000
|
|
28 13D+1 0.00000 0.00000 0.35748 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 -0.30053
|
|
30 13D+2 0.09352 0.00000 0.00000 -0.32639 0.00000
|
|
31 13D-2 0.00000 -0.32482 0.00000 0.00000 0.00000
|
|
32 14D 0 -0.02370 0.00000 0.00000 -0.17794 0.00000
|
|
33 14D+1 0.00000 0.00000 -0.02174 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.03833
|
|
35 14D+2 0.10346 0.00000 0.00000 0.19551 0.00000
|
|
36 14D-2 0.00000 -0.08600 0.00000 0.00000 0.00000
|
|
37 15F 0 -0.86211 0.00000 0.00000 -0.32826 0.00000
|
|
38 15F+1 0.00000 0.00000 -0.39294 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.11687
|
|
40 15F+2 -0.13586 0.00000 0.00000 -0.02732 0.00000
|
|
41 15F-2 0.00000 0.47389 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.08075 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 -0.17696
|
|
44 16F 0 0.31823 0.00000 0.00000 0.17601 0.00000
|
|
45 16F+1 0.00000 0.00000 -0.03673 0.00000 0.00000
|
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 -0.28091
|
|
47 16F+2 -0.06420 0.00000 0.00000 0.02153 0.00000
|
|
48 16F-2 0.00000 -0.00857 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 -0.09732 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 -0.01474
|
|
51 17G 0 0.26775 0.00000 0.00000 0.79200 0.00000
|
|
52 17G+1 0.00000 0.00000 0.46587 0.00000 0.00000
|
|
53 17G-1 0.00000 0.00000 0.00000 0.00000 -0.22557
|
|
54 17G+2 0.08651 0.00000 0.00000 0.32748 0.00000
|
|
55 17G-2 0.00000 0.28057 0.00000 0.00000 0.00000
|
|
56 17G+3 0.00000 0.00000 0.35989 0.00000 0.00000
|
|
57 17G-3 0.00000 0.00000 0.00000 0.00000 -0.13732
|
|
58 17G+4 0.04914 0.00000 0.00000 0.39240 0.00000
|
|
59 17G-4 0.00000 0.05430 0.00000 0.00000 0.00000
|
|
60 2 H 1S -0.00504 0.00000 0.00000 -0.01269 -0.00403
|
|
61 2S 0.24309 0.00000 0.00000 0.32192 0.13082
|
|
62 3S -0.70587 0.00000 0.00000 -0.14942 -0.88394
|
|
63 4S -0.53254 0.00000 0.00000 0.17804 -0.33593
|
|
64 5PX 0.00000 0.13463 0.10890 0.00000 0.00000
|
|
65 5PY 0.12202 0.00000 0.00000 -0.00788 -0.07939
|
|
66 5PZ 0.08269 0.00000 0.00000 -0.01568 -0.09724
|
|
67 6PX 0.00000 -1.05192 -0.84431 0.00000 0.00000
|
|
68 6PY -1.02449 0.00000 0.00000 0.09384 0.61122
|
|
69 6PZ -0.65258 0.00000 0.00000 0.11562 0.75693
|
|
70 7PX 0.00000 1.20635 0.94750 0.00000 0.00000
|
|
71 7PY 1.55344 0.00000 0.00000 -0.20099 -0.43757
|
|
72 7PZ 0.87219 0.00000 0.00000 -0.03161 -0.95984
|
|
73 8D 0 -0.03300 0.00000 0.00000 0.06010 0.05071
|
|
74 8D+1 0.00000 -0.05858 0.01330 0.00000 0.00000
|
|
75 8D-1 0.00760 0.00000 0.00000 0.05440 -0.01878
|
|
76 8D+2 -0.04027 0.00000 0.00000 -0.03061 0.03724
|
|
77 8D-2 0.00000 0.02952 0.07492 0.00000 0.00000
|
|
78 9D 0 0.30121 0.00000 0.00000 -0.52803 -0.48841
|
|
79 9D+1 0.00000 0.52933 -0.11282 0.00000 0.00000
|
|
80 9D-1 -0.09195 0.00000 0.00000 -0.54001 0.18414
|
|
81 9D+2 0.33621 0.00000 0.00000 0.22561 -0.39353
|
|
82 9D-2 0.00000 -0.28033 -0.67215 0.00000 0.00000
|
|
83 10F 0 -0.00522 0.00000 0.00000 0.01126 0.00783
|
|
84 10F+1 0.00000 -0.00777 0.00006 0.00000 0.00000
|
|
85 10F-1 -0.00537 0.00000 0.00000 0.00035 -0.01797
|
|
86 10F+2 -0.00530 0.00000 0.00000 0.00294 -0.00700
|
|
87 10F-2 0.00000 0.00680 0.00644 0.00000 0.00000
|
|
88 10F+3 0.00000 0.00812 0.01773 0.00000 0.00000
|
|
89 10F-3 -0.01639 0.00000 0.00000 0.00266 -0.01825
|
|
90 3 H 1S -0.00504 0.00000 0.00000 -0.01269 0.00403
|
|
91 2S 0.24309 0.00000 0.00000 0.32192 -0.13082
|
|
92 3S -0.70587 0.00000 0.00000 -0.14942 0.88394
|
|
93 4S -0.53254 0.00000 0.00000 0.17804 0.33593
|
|
94 5PX 0.00000 -0.13463 0.10890 0.00000 0.00000
|
|
95 5PY -0.12202 0.00000 0.00000 0.00788 -0.07939
|
|
96 5PZ 0.08269 0.00000 0.00000 -0.01568 0.09724
|
|
97 6PX 0.00000 1.05192 -0.84431 0.00000 0.00000
|
|
98 6PY 1.02449 0.00000 0.00000 -0.09384 0.61122
|
|
99 6PZ -0.65258 0.00000 0.00000 0.11562 -0.75693
|
|
100 7PX 0.00000 -1.20635 0.94750 0.00000 0.00000
|
|
101 7PY -1.55344 0.00000 0.00000 0.20099 -0.43757
|
|
102 7PZ 0.87219 0.00000 0.00000 -0.03161 0.95984
|
|
103 8D 0 -0.03300 0.00000 0.00000 0.06010 -0.05071
|
|
104 8D+1 0.00000 0.05858 0.01330 0.00000 0.00000
|
|
105 8D-1 -0.00760 0.00000 0.00000 -0.05440 -0.01878
|
|
106 8D+2 -0.04027 0.00000 0.00000 -0.03061 -0.03724
|
|
107 8D-2 0.00000 0.02952 -0.07492 0.00000 0.00000
|
|
108 9D 0 0.30121 0.00000 0.00000 -0.52803 0.48841
|
|
109 9D+1 0.00000 -0.52933 -0.11282 0.00000 0.00000
|
|
110 9D-1 0.09195 0.00000 0.00000 0.54001 0.18414
|
|
111 9D+2 0.33621 0.00000 0.00000 0.22561 0.39353
|
|
112 9D-2 0.00000 -0.28033 0.67215 0.00000 0.00000
|
|
113 10F 0 -0.00522 0.00000 0.00000 0.01126 -0.00783
|
|
114 10F+1 0.00000 0.00777 0.00006 0.00000 0.00000
|
|
115 10F-1 0.00537 0.00000 0.00000 -0.00035 -0.01797
|
|
116 10F+2 -0.00530 0.00000 0.00000 0.00294 0.00700
|
|
117 10F-2 0.00000 0.00680 -0.00644 0.00000 0.00000
|
|
118 10F+3 0.00000 -0.00812 0.01773 0.00000 0.00000
|
|
119 10F-3 0.01639 0.00000 0.00000 -0.00266 -0.01825
|
|
76 77 78 79 80
|
|
(A1)--V (B2)--V (B1)--V (A2)--V (A1)--V
|
|
Eigenvalues -- 3.16498 3.18662 3.32925 3.49260 3.52424
|
|
1 1 Si 1S 0.00977 0.00000 0.00000 0.00000 0.04985
|
|
2 2S -0.12941 0.00000 0.00000 0.00000 -0.07523
|
|
3 3S -0.02360 0.00000 0.00000 0.00000 0.56701
|
|
4 4S -1.28223 0.00000 0.00000 0.00000 0.19698
|
|
5 5S 3.05400 0.00000 0.00000 0.00000 5.95998
|
|
6 6S -1.55703 0.00000 0.00000 0.00000 0.90290
|
|
7 7PX 0.00000 0.00000 -0.11023 0.00000 0.00000
|
|
8 7PY 0.00000 -0.05504 0.00000 0.00000 0.00000
|
|
9 7PZ 0.01029 0.00000 0.00000 0.00000 0.22020
|
|
10 8PX 0.00000 0.00000 -0.27512 0.00000 0.00000
|
|
11 8PY 0.00000 -0.29741 0.00000 0.00000 0.00000
|
|
12 8PZ -0.25109 0.00000 0.00000 0.00000 0.00391
|
|
13 9PX 0.00000 0.00000 0.12989 0.00000 0.00000
|
|
14 9PY 0.00000 0.06482 0.00000 0.00000 0.00000
|
|
15 9PZ -0.24523 0.00000 0.00000 0.00000 -2.02869
|
|
16 10PX 0.00000 0.00000 -1.49646 0.00000 0.00000
|
|
17 10PY 0.00000 -1.10826 0.00000 0.00000 0.00000
|
|
18 10PZ -1.78339 0.00000 0.00000 0.00000 -2.81269
|
|
19 11PX 0.00000 0.00000 0.23131 0.00000 0.00000
|
|
20 11PY 0.00000 0.59287 0.00000 0.00000 0.00000
|
|
21 11PZ 0.67411 0.00000 0.00000 0.00000 -0.09967
|
|
22 12D 0 0.25490 0.00000 0.00000 0.00000 0.27030
|
|
23 12D+1 0.00000 0.00000 0.13222 0.00000 0.00000
|
|
24 12D-1 0.00000 -0.21869 0.00000 0.00000 0.00000
|
|
25 12D+2 0.23496 0.00000 0.00000 0.00000 -0.39923
|
|
26 12D-2 0.00000 0.00000 0.00000 0.11072 0.00000
|
|
27 13D 0 1.32388 0.00000 0.00000 0.00000 0.28735
|
|
28 13D+1 0.00000 0.00000 1.52710 0.00000 0.00000
|
|
29 13D-1 0.00000 1.18983 0.00000 0.00000 0.00000
|
|
30 13D+2 -0.42620 0.00000 0.00000 0.00000 -0.96872
|
|
31 13D-2 0.00000 0.00000 0.00000 1.62986 0.00000
|
|
32 14D 0 -0.22973 0.00000 0.00000 0.00000 0.23106
|
|
33 14D+1 0.00000 0.00000 -0.35076 0.00000 0.00000
|
|
34 14D-1 0.00000 -0.10279 0.00000 0.00000 0.00000
|
|
35 14D+2 -0.05562 0.00000 0.00000 0.00000 -0.40385
|
|
36 14D-2 0.00000 0.00000 0.00000 -0.38501 0.00000
|
|
37 15F 0 -0.42197 0.00000 0.00000 0.00000 0.01631
|
|
38 15F+1 0.00000 0.00000 -0.30812 0.00000 0.00000
|
|
39 15F-1 0.00000 0.15619 0.00000 0.00000 0.00000
|
|
40 15F+2 0.03867 0.00000 0.00000 0.00000 0.18104
|
|
41 15F-2 0.00000 0.00000 0.00000 -0.71977 0.00000
|
|
42 15F+3 0.00000 0.00000 0.43762 0.00000 0.00000
|
|
43 15F-3 0.00000 0.24089 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00678 0.00000 0.00000 0.00000 0.23777
|
|
45 16F+1 0.00000 0.00000 -0.47189 0.00000 0.00000
|
|
46 16F-1 0.00000 -0.33779 0.00000 0.00000 0.00000
|
|
47 16F+2 0.81147 0.00000 0.00000 0.00000 0.44953
|
|
48 16F-2 0.00000 0.00000 0.00000 -1.04853 0.00000
|
|
49 16F+3 0.00000 0.00000 0.64594 0.00000 0.00000
|
|
50 16F-3 0.00000 0.55381 0.00000 0.00000 0.00000
|
|
51 17G 0 -0.09040 0.00000 0.00000 0.00000 0.21776
|
|
52 17G+1 0.00000 0.00000 0.09794 0.00000 0.00000
|
|
53 17G-1 0.00000 -0.48523 0.00000 0.00000 0.00000
|
|
54 17G+2 -0.64871 0.00000 0.00000 0.00000 0.36013
|
|
55 17G-2 0.00000 0.00000 0.00000 0.97977 0.00000
|
|
56 17G+3 0.00000 0.00000 -1.08884 0.00000 0.00000
|
|
57 17G-3 0.00000 -0.71097 0.00000 0.00000 0.00000
|
|
58 17G+4 0.06064 0.00000 0.00000 0.00000 -0.05946
|
|
59 17G-4 0.00000 0.00000 0.00000 -0.54476 0.00000
|
|
60 2 H 1S -0.02237 0.02873 0.00000 0.00000 -0.00375
|
|
61 2S -0.32748 0.49418 0.00000 0.00000 1.16627
|
|
62 3S -1.47984 0.61440 0.00000 0.00000 -4.41639
|
|
63 4S 0.98050 -0.89205 0.00000 0.00000 -0.64085
|
|
64 5PX 0.00000 0.00000 -0.04867 0.05798 0.00000
|
|
65 5PY -0.10827 0.09988 0.00000 0.00000 0.01677
|
|
66 5PZ 0.12429 -0.12602 0.00000 0.00000 -0.01941
|
|
67 6PX 0.00000 0.00000 0.40526 -0.51547 0.00000
|
|
68 6PY 0.93167 -0.86344 0.00000 0.00000 -0.12968
|
|
69 6PZ -1.03780 1.04472 0.00000 0.00000 0.10700
|
|
70 7PX 0.00000 0.00000 1.04531 -1.00616 0.00000
|
|
71 7PY 0.36224 0.90156 0.00000 0.00000 1.96558
|
|
72 7PZ 0.79107 -0.11754 0.00000 0.00000 -1.97055
|
|
73 8D 0 -0.03376 -0.04691 0.00000 0.00000 0.03952
|
|
74 8D+1 0.00000 0.00000 -0.07979 0.07701 0.00000
|
|
75 8D-1 0.00272 -0.00866 0.00000 0.00000 -0.09962
|
|
76 8D+2 -0.03956 -0.01763 0.00000 0.00000 -0.05016
|
|
77 8D-2 0.00000 0.00000 0.07766 -0.08265 0.00000
|
|
78 9D 0 0.34936 0.53822 0.00000 0.00000 -0.45618
|
|
79 9D+1 0.00000 0.00000 0.86243 -0.86929 0.00000
|
|
80 9D-1 0.07212 0.01875 0.00000 0.00000 1.10485
|
|
81 9D+2 0.44772 0.21444 0.00000 0.00000 0.51770
|
|
82 9D-2 0.00000 0.00000 -0.86375 0.90238 0.00000
|
|
83 10F 0 0.00599 0.00998 0.00000 0.00000 -0.00460
|
|
84 10F+1 0.00000 0.00000 0.00079 -0.00668 0.00000
|
|
85 10F-1 0.00137 -0.00847 0.00000 0.00000 -0.01573
|
|
86 10F+2 0.00233 0.01289 0.00000 0.00000 -0.03326
|
|
87 10F-2 0.00000 0.00000 -0.01713 -0.00556 0.00000
|
|
88 10F+3 0.00000 0.00000 0.00020 0.00947 0.00000
|
|
89 10F-3 0.00969 -0.00573 0.00000 0.00000 0.00621
|
|
90 3 H 1S -0.02237 -0.02873 0.00000 0.00000 -0.00375
|
|
91 2S -0.32748 -0.49418 0.00000 0.00000 1.16627
|
|
92 3S -1.47984 -0.61440 0.00000 0.00000 -4.41639
|
|
93 4S 0.98050 0.89205 0.00000 0.00000 -0.64085
|
|
94 5PX 0.00000 0.00000 -0.04867 -0.05798 0.00000
|
|
95 5PY 0.10827 0.09988 0.00000 0.00000 -0.01677
|
|
96 5PZ 0.12429 0.12602 0.00000 0.00000 -0.01941
|
|
97 6PX 0.00000 0.00000 0.40526 0.51547 0.00000
|
|
98 6PY -0.93167 -0.86344 0.00000 0.00000 0.12968
|
|
99 6PZ -1.03780 -1.04472 0.00000 0.00000 0.10700
|
|
100 7PX 0.00000 0.00000 1.04531 1.00616 0.00000
|
|
101 7PY -0.36224 0.90156 0.00000 0.00000 -1.96558
|
|
102 7PZ 0.79107 0.11754 0.00000 0.00000 -1.97055
|
|
103 8D 0 -0.03376 0.04691 0.00000 0.00000 0.03952
|
|
104 8D+1 0.00000 0.00000 -0.07979 -0.07701 0.00000
|
|
105 8D-1 -0.00272 -0.00866 0.00000 0.00000 0.09962
|
|
106 8D+2 -0.03956 0.01763 0.00000 0.00000 -0.05016
|
|
107 8D-2 0.00000 0.00000 -0.07766 -0.08265 0.00000
|
|
108 9D 0 0.34936 -0.53822 0.00000 0.00000 -0.45618
|
|
109 9D+1 0.00000 0.00000 0.86243 0.86929 0.00000
|
|
110 9D-1 -0.07212 0.01875 0.00000 0.00000 -1.10485
|
|
111 9D+2 0.44772 -0.21444 0.00000 0.00000 0.51770
|
|
112 9D-2 0.00000 0.00000 0.86375 0.90238 0.00000
|
|
113 10F 0 0.00599 -0.00998 0.00000 0.00000 -0.00460
|
|
114 10F+1 0.00000 0.00000 0.00079 0.00668 0.00000
|
|
115 10F-1 -0.00137 -0.00847 0.00000 0.00000 0.01573
|
|
116 10F+2 0.00233 -0.01289 0.00000 0.00000 -0.03326
|
|
117 10F-2 0.00000 0.00000 0.01713 -0.00556 0.00000
|
|
118 10F+3 0.00000 0.00000 0.00020 -0.00947 0.00000
|
|
119 10F-3 -0.00969 -0.00573 0.00000 0.00000 -0.00621
|
|
81 82 83 84 85
|
|
(B2)--V (A1)--V (B2)--V (B1)--V (A2)--V
|
|
Eigenvalues -- 3.54546 3.63459 3.67238 5.19117 6.10533
|
|
1 1 Si 1S 0.00000 0.00045 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 -0.08981 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 -0.07640 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 -0.96248 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 2.02905 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 -0.92078 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 0.00000 -1.77318 0.00000
|
|
8 7PY 0.18894 0.00000 0.01523 0.00000 0.00000
|
|
9 7PZ 0.00000 -0.01697 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 -2.33371 0.00000
|
|
11 8PY -0.02292 0.00000 -0.17336 0.00000 0.00000
|
|
12 8PZ 0.00000 -0.06999 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 2.51807 0.00000
|
|
14 9PY -1.93595 0.00000 -0.79825 0.00000 0.00000
|
|
15 9PZ 0.00000 -0.09056 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 -1.10625 0.00000
|
|
17 10PY -1.66050 0.00000 -2.12068 0.00000 0.00000
|
|
18 10PZ 0.00000 0.31578 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.39070 0.00000
|
|
20 11PY -0.10852 0.00000 0.05187 0.00000 0.00000
|
|
21 11PZ 0.00000 0.27407 0.00000 0.00000 0.00000
|
|
22 12D 0 0.00000 -0.39382 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00162 0.00000
|
|
24 12D-1 0.37620 0.00000 0.66524 0.00000 0.00000
|
|
25 12D+2 0.00000 -0.11204 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 -0.00092
|
|
27 13D 0 0.00000 -1.65658 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 -0.34621 0.00000
|
|
29 13D-1 0.63984 0.00000 2.38393 0.00000 0.00000
|
|
30 13D+2 0.00000 -1.70960 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 -0.07805
|
|
32 14D 0 0.00000 0.44332 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.10920 0.00000
|
|
34 14D-1 1.01086 0.00000 0.01215 0.00000 0.00000
|
|
35 14D+2 0.00000 0.36126 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.02968
|
|
37 15F 0 0.00000 0.94276 0.00000 0.00000 0.00000
|
|
38 15F+1 0.00000 0.00000 0.00000 0.07311 0.00000
|
|
39 15F-1 0.37317 0.00000 -1.02359 0.00000 0.00000
|
|
40 15F+2 0.00000 0.54262 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.07016
|
|
42 15F+3 0.00000 0.00000 0.00000 -0.10370 0.00000
|
|
43 15F-3 0.03978 0.00000 -0.08827 0.00000 0.00000
|
|
44 16F 0 0.00000 0.83043 0.00000 0.00000 0.00000
|
|
45 16F+1 0.00000 0.00000 0.00000 0.07424 0.00000
|
|
46 16F-1 -0.04455 0.00000 -1.35514 0.00000 0.00000
|
|
47 16F+2 0.00000 0.78755 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 -0.00784
|
|
49 16F+3 0.00000 0.00000 0.00000 -0.09732 0.00000
|
|
50 16F-3 0.23475 0.00000 -0.11290 0.00000 0.00000
|
|
51 17G 0 0.00000 -0.72026 0.00000 0.00000 0.00000
|
|
52 17G+1 0.00000 0.00000 0.00000 -0.01998 0.00000
|
|
53 17G-1 -0.56021 0.00000 1.30757 0.00000 0.00000
|
|
54 17G+2 0.00000 -0.17905 0.00000 0.00000 0.00000
|
|
55 17G-2 0.00000 0.00000 0.00000 0.00000 0.01346
|
|
56 17G+3 0.00000 0.00000 0.00000 0.21024 0.00000
|
|
57 17G-3 0.19254 0.00000 0.19304 0.00000 0.00000
|
|
58 17G+4 0.00000 0.39915 0.00000 0.00000 0.00000
|
|
59 17G-4 0.00000 0.00000 0.00000 0.00000 -0.00884
|
|
60 2 H 1S -0.00278 -0.00898 0.02231 0.00000 0.00000
|
|
61 2S -1.08028 -0.56215 -0.02058 0.00000 0.00000
|
|
62 3S 2.83581 -0.60434 3.21745 0.00000 0.00000
|
|
63 4S 0.57421 0.47693 0.12881 0.00000 0.00000
|
|
64 5PX 0.00000 0.00000 0.00000 -0.01918 0.01029
|
|
65 5PY -0.05579 -0.05300 0.11384 0.00000 0.00000
|
|
66 5PZ 0.00367 0.08405 -0.01714 0.00000 0.00000
|
|
67 6PX 0.00000 0.00000 0.00000 -0.08649 -0.00666
|
|
68 6PY 0.41311 0.29097 -0.94241 0.00000 0.00000
|
|
69 6PZ -0.00176 -0.73059 0.10993 0.00000 0.00000
|
|
70 7PX 0.00000 0.00000 0.00000 -0.17984 0.04312
|
|
71 7PY -1.44382 -0.99664 -1.42109 0.00000 0.00000
|
|
72 7PZ 1.69669 -0.85688 0.32301 0.00000 0.00000
|
|
73 8D 0 -0.05233 0.08020 0.07298 0.00000 0.00000
|
|
74 8D+1 0.00000 0.00000 0.00000 0.00964 0.01281
|
|
75 8D-1 0.09874 -0.02016 0.05043 0.00000 0.00000
|
|
76 8D+2 0.03679 0.07159 0.05883 0.00000 0.00000
|
|
77 8D-2 0.00000 0.00000 0.00000 -0.00800 0.00938
|
|
78 9D 0 0.54131 -0.94771 -0.83321 0.00000 0.00000
|
|
79 9D+1 0.00000 0.00000 0.00000 -0.20184 0.01399
|
|
80 9D-1 -1.00294 0.26709 -0.60906 0.00000 0.00000
|
|
81 9D+2 -0.42642 -0.72942 -0.71314 0.00000 0.00000
|
|
82 9D-2 0.00000 0.00000 0.00000 0.20394 -0.00665
|
|
83 10F 0 0.00787 -0.00956 0.00875 0.00000 0.00000
|
|
84 10F+1 0.00000 0.00000 0.00000 0.06053 -0.08612
|
|
85 10F-1 0.02650 -0.01580 0.01391 0.00000 0.00000
|
|
86 10F+2 0.01426 0.01113 0.01038 0.00000 0.00000
|
|
87 10F-2 0.00000 0.00000 0.00000 -0.10183 -0.37043
|
|
88 10F+3 0.00000 0.00000 0.00000 -0.07388 0.59759
|
|
89 10F-3 -0.02542 -0.02666 0.02490 0.00000 0.00000
|
|
90 3 H 1S 0.00278 -0.00898 -0.02231 0.00000 0.00000
|
|
91 2S 1.08028 -0.56215 0.02058 0.00000 0.00000
|
|
92 3S -2.83581 -0.60434 -3.21745 0.00000 0.00000
|
|
93 4S -0.57421 0.47693 -0.12881 0.00000 0.00000
|
|
94 5PX 0.00000 0.00000 0.00000 -0.01918 -0.01029
|
|
95 5PY -0.05579 0.05300 0.11384 0.00000 0.00000
|
|
96 5PZ -0.00367 0.08405 0.01714 0.00000 0.00000
|
|
97 6PX 0.00000 0.00000 0.00000 -0.08649 0.00666
|
|
98 6PY 0.41311 -0.29097 -0.94241 0.00000 0.00000
|
|
99 6PZ 0.00176 -0.73059 -0.10993 0.00000 0.00000
|
|
100 7PX 0.00000 0.00000 0.00000 -0.17984 -0.04312
|
|
101 7PY -1.44382 0.99664 -1.42109 0.00000 0.00000
|
|
102 7PZ -1.69669 -0.85688 -0.32301 0.00000 0.00000
|
|
103 8D 0 0.05233 0.08020 -0.07298 0.00000 0.00000
|
|
104 8D+1 0.00000 0.00000 0.00000 0.00964 -0.01281
|
|
105 8D-1 0.09874 0.02016 0.05043 0.00000 0.00000
|
|
106 8D+2 -0.03679 0.07159 -0.05883 0.00000 0.00000
|
|
107 8D-2 0.00000 0.00000 0.00000 0.00800 0.00938
|
|
108 9D 0 -0.54131 -0.94771 0.83321 0.00000 0.00000
|
|
109 9D+1 0.00000 0.00000 0.00000 -0.20184 -0.01399
|
|
110 9D-1 -1.00294 -0.26709 -0.60906 0.00000 0.00000
|
|
111 9D+2 0.42642 -0.72942 0.71314 0.00000 0.00000
|
|
112 9D-2 0.00000 0.00000 0.00000 -0.20394 -0.00665
|
|
113 10F 0 -0.00787 -0.00956 -0.00875 0.00000 0.00000
|
|
114 10F+1 0.00000 0.00000 0.00000 0.06053 0.08612
|
|
115 10F-1 0.02650 0.01580 0.01391 0.00000 0.00000
|
|
116 10F+2 -0.01426 0.01113 -0.01038 0.00000 0.00000
|
|
117 10F-2 0.00000 0.00000 0.00000 0.10183 -0.37043
|
|
118 10F+3 0.00000 0.00000 0.00000 -0.07388 -0.59759
|
|
119 10F-3 -0.02542 0.02666 0.02490 0.00000 0.00000
|
|
86 87 88 89 90
|
|
(B1)--V (B2)--V (A1)--V (B2)--V (A2)--V
|
|
Eigenvalues -- 6.12100 6.12238 6.16377 6.24279 6.32238
|
|
1 1 Si 1S 0.00000 0.00000 -0.00143 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 -0.03234 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 -0.02671 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 -0.00583 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.16331 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 0.02086 0.00000 0.00000
|
|
7 7PX -0.00499 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00789 0.00000 -0.15918 0.00000
|
|
9 7PZ 0.00000 0.00000 0.04927 0.00000 0.00000
|
|
10 8PX -0.00378 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.01296 0.00000 -0.16121 0.00000
|
|
12 8PZ 0.00000 0.00000 0.05534 0.00000 0.00000
|
|
13 9PX 0.02719 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 -0.04165 0.00000 0.46738 0.00000
|
|
15 9PZ 0.00000 0.00000 -0.13220 0.00000 0.00000
|
|
16 10PX -0.08530 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.20230 0.00000 0.11630 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00514 0.00000 0.00000
|
|
19 11PX 0.00700 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.03869 0.00000 0.04396 0.00000
|
|
21 11PZ 0.00000 0.00000 -0.02123 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 -0.00069 0.00000 0.00000
|
|
23 12D+1 0.04085 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 -0.13569 0.00000 -0.00257 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00143 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.06055
|
|
27 13D 0 0.00000 0.00000 -0.02878 0.00000 0.00000
|
|
28 13D+1 0.02519 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 -0.09611 0.00000 -0.20170 0.00000
|
|
30 13D+2 0.00000 0.00000 -0.03413 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 -0.09113
|
|
32 14D 0 0.00000 0.00000 0.03030 0.00000 0.00000
|
|
33 14D+1 -0.01967 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.03509 0.00000 -0.09061 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00054 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00583
|
|
37 15F 0 0.00000 0.00000 0.03041 0.00000 0.00000
|
|
38 15F+1 -0.06450 0.00000 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 0.14046 0.00000 -0.03240 0.00000
|
|
40 15F+2 0.00000 0.00000 -0.04418 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 -0.07672
|
|
42 15F+3 0.06730 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 -0.05076 0.00000 0.02560 0.00000
|
|
44 16F 0 0.00000 0.00000 0.00404 0.00000 0.00000
|
|
45 16F+1 0.04529 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-1 0.00000 -0.02659 0.00000 0.02012 0.00000
|
|
47 16F+2 0.00000 0.00000 0.00613 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.03064
|
|
49 16F+3 0.03033 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 -0.00496 0.00000 0.05157 0.00000
|
|
51 17G 0 0.00000 0.00000 -0.07189 0.00000 0.00000
|
|
52 17G+1 0.06157 0.00000 0.00000 0.00000 0.00000
|
|
53 17G-1 0.00000 -0.06897 0.00000 0.15093 0.00000
|
|
54 17G+2 0.00000 0.00000 0.09215 0.00000 0.00000
|
|
55 17G-2 0.00000 0.00000 0.00000 0.00000 0.21168
|
|
56 17G+3 -0.04057 0.00000 0.00000 0.00000 0.00000
|
|
57 17G-3 0.00000 -0.00389 0.00000 -0.12454 0.00000
|
|
58 17G+4 0.00000 0.00000 0.08189 0.00000 0.00000
|
|
59 17G-4 0.00000 0.00000 0.00000 0.00000 0.18092
|
|
60 2 H 1S 0.00000 -0.03925 0.03744 -0.00995 0.00000
|
|
61 2S 0.00000 0.01446 0.00356 0.13886 0.00000
|
|
62 3S 0.00000 -0.20243 -0.06390 -0.36278 0.00000
|
|
63 4S 0.00000 -0.03043 -0.04230 -0.07134 0.00000
|
|
64 5PX 0.00636 0.00000 0.00000 0.00000 0.00863
|
|
65 5PY 0.00000 0.01819 -0.01160 0.04146 0.00000
|
|
66 5PZ 0.00000 0.00771 -0.01217 -0.03228 0.00000
|
|
67 6PX 0.00169 0.00000 0.00000 0.00000 -0.01733
|
|
68 6PY 0.00000 0.04411 -0.03236 -0.04577 0.00000
|
|
69 6PZ 0.00000 0.00428 0.00277 0.03728 0.00000
|
|
70 7PX 0.06972 0.00000 0.00000 0.00000 -0.03829
|
|
71 7PY 0.00000 -0.01150 0.06781 0.16954 0.00000
|
|
72 7PZ 0.00000 -0.00356 -0.07200 -0.25638 0.00000
|
|
73 8D 0 0.00000 -0.01656 0.01140 -0.01696 0.00000
|
|
74 8D+1 0.00289 0.00000 0.00000 0.00000 0.04154
|
|
75 8D-1 0.00000 0.00463 0.00620 0.04696 0.00000
|
|
76 8D+2 0.00000 -0.02556 0.01261 -0.03912 0.00000
|
|
77 8D-2 0.00635 0.00000 0.00000 0.00000 0.01936
|
|
78 9D 0 0.00000 0.01502 -0.01946 -0.04560 0.00000
|
|
79 9D+1 0.01581 0.00000 0.00000 0.00000 0.04231
|
|
80 9D-1 0.00000 -0.00638 0.02616 0.10689 0.00000
|
|
81 9D+2 0.00000 -0.00391 -0.00184 -0.01037 0.00000
|
|
82 9D-2 -0.02294 0.00000 0.00000 0.00000 0.05340
|
|
83 10F 0 0.00000 -0.21705 -0.17234 0.36881 0.00000
|
|
84 10F+1 0.45611 0.00000 0.00000 0.00000 0.69929
|
|
85 10F-1 0.00000 -0.14757 -0.27055 0.42654 0.00000
|
|
86 10F+2 0.00000 0.43307 0.46888 -0.15122 0.00000
|
|
87 10F-2 0.45588 0.00000 0.00000 0.00000 0.11147
|
|
88 10F+3 -0.29490 0.00000 0.00000 0.00000 0.17494
|
|
89 10F-3 0.00000 0.49292 0.42734 0.41829 0.00000
|
|
90 3 H 1S 0.00000 0.03925 0.03744 0.00995 0.00000
|
|
91 2S 0.00000 -0.01446 0.00356 -0.13886 0.00000
|
|
92 3S 0.00000 0.20243 -0.06390 0.36278 0.00000
|
|
93 4S 0.00000 0.03043 -0.04230 0.07134 0.00000
|
|
94 5PX 0.00636 0.00000 0.00000 0.00000 -0.00863
|
|
95 5PY 0.00000 0.01819 0.01160 0.04146 0.00000
|
|
96 5PZ 0.00000 -0.00771 -0.01217 0.03228 0.00000
|
|
97 6PX 0.00169 0.00000 0.00000 0.00000 0.01733
|
|
98 6PY 0.00000 0.04411 0.03236 -0.04577 0.00000
|
|
99 6PZ 0.00000 -0.00428 0.00277 -0.03728 0.00000
|
|
100 7PX 0.06972 0.00000 0.00000 0.00000 0.03829
|
|
101 7PY 0.00000 -0.01150 -0.06781 0.16954 0.00000
|
|
102 7PZ 0.00000 0.00356 -0.07200 0.25638 0.00000
|
|
103 8D 0 0.00000 0.01656 0.01140 0.01696 0.00000
|
|
104 8D+1 0.00289 0.00000 0.00000 0.00000 -0.04154
|
|
105 8D-1 0.00000 0.00463 -0.00620 0.04696 0.00000
|
|
106 8D+2 0.00000 0.02556 0.01261 0.03912 0.00000
|
|
107 8D-2 -0.00635 0.00000 0.00000 0.00000 0.01936
|
|
108 9D 0 0.00000 -0.01502 -0.01946 0.04560 0.00000
|
|
109 9D+1 0.01581 0.00000 0.00000 0.00000 -0.04231
|
|
110 9D-1 0.00000 -0.00638 -0.02616 0.10689 0.00000
|
|
111 9D+2 0.00000 0.00391 -0.00184 0.01037 0.00000
|
|
112 9D-2 0.02294 0.00000 0.00000 0.00000 0.05340
|
|
113 10F 0 0.00000 0.21705 -0.17234 -0.36881 0.00000
|
|
114 10F+1 0.45611 0.00000 0.00000 0.00000 -0.69929
|
|
115 10F-1 0.00000 -0.14757 0.27055 0.42654 0.00000
|
|
116 10F+2 0.00000 -0.43307 0.46888 0.15122 0.00000
|
|
117 10F-2 -0.45588 0.00000 0.00000 0.00000 0.11147
|
|
118 10F+3 -0.29490 0.00000 0.00000 0.00000 -0.17494
|
|
119 10F-3 0.00000 0.49292 -0.42734 0.41829 0.00000
|
|
91 92 93 94 95
|
|
(A1)--V (B1)--V (A1)--V (B2)--V (A2)--V
|
|
Eigenvalues -- 6.42313 6.51058 6.58712 6.61528 6.69813
|
|
1 1 Si 1S -0.00978 0.00000 -0.00301 0.00000 0.00000
|
|
2 2S -0.27070 0.00000 -0.27689 0.00000 0.00000
|
|
3 3S -0.21560 0.00000 -0.12561 0.00000 0.00000
|
|
4 4S -1.29909 0.00000 -0.31144 0.00000 0.00000
|
|
5 5S 4.51889 0.00000 2.42920 0.00000 0.00000
|
|
6 6S 0.37557 0.00000 0.88098 0.00000 0.00000
|
|
7 7PX 0.00000 -0.05714 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.69898 0.00000
|
|
9 7PZ 0.56092 0.00000 0.26189 0.00000 0.00000
|
|
10 8PX 0.00000 -0.06675 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.68929 0.00000
|
|
12 8PZ 0.62376 0.00000 0.19573 0.00000 0.00000
|
|
13 9PX 0.00000 0.09995 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 -2.03828 0.00000
|
|
15 9PZ -1.27528 0.00000 -0.98799 0.00000 0.00000
|
|
16 10PX 0.00000 -0.03479 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 -2.42523 0.00000
|
|
18 10PZ -2.02578 0.00000 -1.34013 0.00000 0.00000
|
|
19 11PX 0.00000 0.01635 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 -0.30567 0.00000
|
|
21 11PZ -0.02578 0.00000 -0.23788 0.00000 0.00000
|
|
22 12D 0 0.21973 0.00000 0.17110 0.00000 0.00000
|
|
23 12D+1 0.00000 0.03794 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.93720 0.00000
|
|
25 12D+2 -0.24055 0.00000 -0.32253 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.03976
|
|
27 13D 0 0.47629 0.00000 0.36385 0.00000 0.00000
|
|
28 13D+1 0.00000 -0.16368 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 1.74066 0.00000
|
|
30 13D+2 -0.94876 0.00000 -0.29228 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.45335
|
|
32 14D 0 -0.11601 0.00000 0.18181 0.00000 0.00000
|
|
33 14D+1 0.00000 0.02879 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.41044 0.00000
|
|
35 14D+2 -0.03490 0.00000 -0.11830 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.07333
|
|
37 15F 0 -0.02599 0.00000 0.10504 0.00000 0.00000
|
|
38 15F+1 0.00000 0.03048 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00000 -0.35169 0.00000
|
|
40 15F+2 0.35734 0.00000 0.26380 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 -0.09405
|
|
42 15F+3 0.00000 0.02274 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.18842 0.00000
|
|
44 16F 0 0.13039 0.00000 -0.11832 0.00000 0.00000
|
|
45 16F+1 0.00000 0.20660 0.00000 0.00000 0.00000
|
|
46 16F-1 0.00000 0.00000 0.00000 -0.49916 0.00000
|
|
47 16F+2 0.45419 0.00000 0.21364 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 -0.56414
|
|
49 16F+3 0.00000 0.10897 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.28341 0.00000
|
|
51 17G 0 0.09228 0.00000 -0.10130 0.00000 0.00000
|
|
52 17G+1 0.00000 -0.26124 0.00000 0.00000 0.00000
|
|
53 17G-1 0.00000 0.00000 0.00000 0.06016 0.00000
|
|
54 17G+2 -0.14139 0.00000 -0.22989 0.00000 0.00000
|
|
55 17G-2 0.00000 0.00000 0.00000 0.00000 0.35393
|
|
56 17G+3 0.00000 -0.10224 0.00000 0.00000 0.00000
|
|
57 17G-3 0.00000 0.00000 0.00000 -0.26787 0.00000
|
|
58 17G+4 0.22591 0.00000 -0.00886 0.00000 0.00000
|
|
59 17G-4 0.00000 0.00000 0.00000 0.00000 -0.15748
|
|
60 2 H 1S -0.05538 0.00000 -0.04199 0.15317 0.00000
|
|
61 2S 0.28939 0.00000 0.19113 -0.50526 0.00000
|
|
62 3S -2.65683 0.00000 -1.76313 3.43521 0.00000
|
|
63 4S -0.26165 0.00000 -0.46547 0.66731 0.00000
|
|
64 5PX 0.00000 -0.02302 0.00000 0.00000 -0.16341
|
|
65 5PY 0.04491 0.00000 0.10383 -0.15630 0.00000
|
|
66 5PZ -0.06421 0.00000 -0.05126 0.13543 0.00000
|
|
67 6PX 0.00000 0.02616 0.00000 0.00000 0.04295
|
|
68 6PY 0.09610 0.00000 -0.01060 -0.06049 0.00000
|
|
69 6PZ -0.08547 0.00000 -0.02871 0.06696 0.00000
|
|
70 7PX 0.00000 -0.02914 0.00000 0.00000 -0.41383
|
|
71 7PY 0.96093 0.00000 0.78284 -1.29654 0.00000
|
|
72 7PZ -0.88301 0.00000 -0.57834 1.31957 0.00000
|
|
73 8D 0 -0.07421 0.00000 0.04137 0.04553 0.00000
|
|
74 8D+1 0.00000 0.03707 0.00000 0.00000 -0.09678
|
|
75 8D-1 0.00831 0.00000 0.10402 -0.10215 0.00000
|
|
76 8D+2 0.03627 0.00000 0.08073 -0.07386 0.00000
|
|
77 8D-2 0.00000 0.07272 0.00000 0.00000 0.10550
|
|
78 9D 0 -0.15929 0.00000 0.03053 0.16047 0.00000
|
|
79 9D+1 0.00000 0.06227 0.00000 0.00000 -0.23193
|
|
80 9D-1 0.25180 0.00000 0.26875 -0.52057 0.00000
|
|
81 9D+2 0.20373 0.00000 0.17704 -0.29327 0.00000
|
|
82 9D-2 0.00000 0.08787 0.00000 0.00000 0.26174
|
|
83 10F 0 -0.56310 0.00000 0.42187 0.00135 0.00000
|
|
84 10F+1 0.00000 0.44598 0.00000 0.00000 -0.18583
|
|
85 10F-1 0.22573 0.00000 0.11566 -0.43349 0.00000
|
|
86 10F+2 0.20994 0.00000 0.49740 -0.48535 0.00000
|
|
87 10F-2 0.00000 -0.06600 0.00000 0.00000 0.62381
|
|
88 10F+3 0.00000 0.58437 0.00000 0.00000 0.36985
|
|
89 10F-3 -0.31746 0.00000 -0.31109 0.30218 0.00000
|
|
90 3 H 1S -0.05538 0.00000 -0.04199 -0.15317 0.00000
|
|
91 2S 0.28939 0.00000 0.19113 0.50526 0.00000
|
|
92 3S -2.65683 0.00000 -1.76313 -3.43521 0.00000
|
|
93 4S -0.26165 0.00000 -0.46547 -0.66731 0.00000
|
|
94 5PX 0.00000 -0.02302 0.00000 0.00000 0.16341
|
|
95 5PY -0.04491 0.00000 -0.10383 -0.15630 0.00000
|
|
96 5PZ -0.06421 0.00000 -0.05126 -0.13543 0.00000
|
|
97 6PX 0.00000 0.02616 0.00000 0.00000 -0.04295
|
|
98 6PY -0.09610 0.00000 0.01060 -0.06049 0.00000
|
|
99 6PZ -0.08547 0.00000 -0.02871 -0.06696 0.00000
|
|
100 7PX 0.00000 -0.02914 0.00000 0.00000 0.41383
|
|
101 7PY -0.96093 0.00000 -0.78284 -1.29654 0.00000
|
|
102 7PZ -0.88301 0.00000 -0.57834 -1.31957 0.00000
|
|
103 8D 0 -0.07421 0.00000 0.04137 -0.04553 0.00000
|
|
104 8D+1 0.00000 0.03707 0.00000 0.00000 0.09678
|
|
105 8D-1 -0.00831 0.00000 -0.10402 -0.10215 0.00000
|
|
106 8D+2 0.03627 0.00000 0.08073 0.07386 0.00000
|
|
107 8D-2 0.00000 -0.07272 0.00000 0.00000 0.10550
|
|
108 9D 0 -0.15929 0.00000 0.03053 -0.16047 0.00000
|
|
109 9D+1 0.00000 0.06227 0.00000 0.00000 0.23193
|
|
110 9D-1 -0.25180 0.00000 -0.26875 -0.52057 0.00000
|
|
111 9D+2 0.20373 0.00000 0.17704 0.29327 0.00000
|
|
112 9D-2 0.00000 -0.08787 0.00000 0.00000 0.26174
|
|
113 10F 0 -0.56310 0.00000 0.42187 -0.00135 0.00000
|
|
114 10F+1 0.00000 0.44598 0.00000 0.00000 0.18583
|
|
115 10F-1 -0.22573 0.00000 -0.11566 -0.43349 0.00000
|
|
116 10F+2 0.20994 0.00000 0.49740 0.48535 0.00000
|
|
117 10F-2 0.00000 0.06600 0.00000 0.00000 0.62381
|
|
118 10F+3 0.00000 0.58437 0.00000 0.00000 -0.36985
|
|
119 10F-3 0.31746 0.00000 0.31109 0.30218 0.00000
|
|
96 97 98 99 100
|
|
(B1)--V (B2)--V (A1)--V (A1)--V (B2)--V
|
|
Eigenvalues -- 6.71250 6.71532 6.76038 7.08415 7.24962
|
|
1 1 Si 1S 0.00000 0.00000 -0.03785 -0.04755 0.00000
|
|
2 2S 0.00000 0.00000 -0.60937 -0.52275 0.00000
|
|
3 3S 0.00000 0.00000 -0.67942 -0.77103 0.00000
|
|
4 4S 0.00000 0.00000 -3.38171 -4.22596 0.00000
|
|
5 5S 0.00000 0.00000 9.59483 10.61812 0.00000
|
|
6 6S 0.00000 0.00000 0.62898 0.72155 0.00000
|
|
7 7PX -0.60964 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.71853 0.00000 0.00000 1.94421
|
|
9 7PZ 0.00000 0.00000 1.36276 1.93098 0.00000
|
|
10 8PX -0.71251 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.84579 0.00000 0.00000 2.29671
|
|
12 8PZ 0.00000 0.00000 1.57055 2.30054 0.00000
|
|
13 9PX 1.01863 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 -1.47265 0.00000 0.00000 -3.51524
|
|
15 9PZ 0.00000 0.00000 -2.70612 -3.32781 0.00000
|
|
16 10PX -0.13636 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 -2.15976 0.00000 0.00000 -4.48695
|
|
18 10PZ 0.00000 0.00000 -3.88145 -4.37898 0.00000
|
|
19 11PX 0.13313 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 -0.05866 0.00000 0.00000 -0.36823
|
|
21 11PZ 0.00000 0.00000 -0.07052 -0.17053 0.00000
|
|
22 12D 0 0.00000 0.00000 0.30585 0.46976 0.00000
|
|
23 12D+1 -0.04046 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.68938 0.00000 0.00000 1.53750
|
|
25 12D+2 0.00000 0.00000 -0.71504 -0.66011 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.57047 1.39633 0.00000
|
|
28 13D+1 -0.42470 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 2.11768 0.00000 0.00000 3.71380
|
|
30 13D+2 0.00000 0.00000 -1.87260 -1.78780 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 -0.07846 -0.16925 0.00000
|
|
33 14D+1 -0.07253 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 -0.16281 0.00000 0.00000 -0.48521
|
|
35 14D+2 0.00000 0.00000 0.08078 0.33302 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00000 0.00000 0.38195 0.18071 0.00000
|
|
38 15F+1 0.03216 0.00000 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 -0.59869 0.00000 0.00000 -0.87361
|
|
40 15F+2 0.00000 0.00000 1.02876 1.08762 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 -0.06225 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.15130 0.00000 0.00000 0.50200
|
|
44 16F 0 0.00000 0.00000 0.50608 -0.09664 0.00000
|
|
45 16F+1 0.22659 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-1 0.00000 -0.83717 0.00000 0.00000 -0.31945
|
|
47 16F+2 0.00000 0.00000 0.73333 0.42783 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 -0.36541 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 -0.11162 0.00000 0.00000 0.34508
|
|
51 17G 0 0.00000 0.00000 -0.52079 -0.09444 0.00000
|
|
52 17G+1 -0.00456 0.00000 0.00000 0.00000 0.00000
|
|
53 17G-1 0.00000 0.54486 0.00000 0.00000 -0.16033
|
|
54 17G+2 0.00000 0.00000 -0.46126 -0.43279 0.00000
|
|
55 17G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 17G+3 0.38890 0.00000 0.00000 0.00000 0.00000
|
|
57 17G-3 0.00000 0.04153 0.00000 0.00000 -0.39626
|
|
58 17G+4 0.00000 0.00000 0.08003 0.07853 0.00000
|
|
59 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 2 H 1S 0.00000 0.21444 -0.18327 -0.11178 0.45221
|
|
61 2S 0.00000 -0.39152 0.41822 0.48176 -0.91234
|
|
62 3S 0.00000 3.14996 -5.34842 -5.69371 5.95510
|
|
63 4S 0.00000 0.29896 -0.45174 -0.56088 0.81764
|
|
64 5PX -0.16181 0.00000 0.00000 0.00000 0.00000
|
|
65 5PY 0.00000 -0.15684 -0.04816 0.22133 0.00189
|
|
66 5PZ 0.00000 -0.07398 -0.13252 0.06904 0.26894
|
|
67 6PX 0.05493 0.00000 0.00000 0.00000 0.00000
|
|
68 6PY 0.00000 -0.19430 0.35209 0.10284 -0.26108
|
|
69 6PZ 0.00000 0.18517 -0.26331 -0.31021 0.10313
|
|
70 7PX -0.41041 0.00000 0.00000 0.00000 0.00000
|
|
71 7PY 0.00000 -1.31002 1.51722 2.06219 -1.71707
|
|
72 7PZ 0.00000 0.69410 -1.85253 -1.51549 2.07315
|
|
73 8D 0 0.00000 -0.10943 -0.05063 0.09996 0.09219
|
|
74 8D+1 -0.11738 0.00000 0.00000 0.00000 0.00000
|
|
75 8D-1 0.00000 -0.01313 0.05001 -0.05334 -0.04374
|
|
76 8D+2 0.00000 -0.03758 -0.05836 0.09191 0.00736
|
|
77 8D-2 0.10303 0.00000 0.00000 0.00000 0.00000
|
|
78 9D 0 0.00000 -0.25069 -0.26011 0.03067 0.29878
|
|
79 9D+1 -0.25504 0.00000 0.00000 0.00000 0.00000
|
|
80 9D-1 0.00000 -0.36475 0.57741 0.38928 -0.50556
|
|
81 9D+2 0.00000 -0.33900 0.11472 0.34987 -0.16742
|
|
82 9D-2 0.22805 0.00000 0.00000 0.00000 0.00000
|
|
83 10F 0 0.00000 -0.55130 0.12183 0.06008 0.24078
|
|
84 10F+1 -0.34973 0.00000 0.00000 0.00000 0.00000
|
|
85 10F-1 0.00000 0.38287 0.49401 -0.39504 0.01239
|
|
86 10F+2 0.00000 -0.20420 -0.00088 -0.09772 0.23270
|
|
87 10F-2 0.55616 0.00000 0.00000 0.00000 0.00000
|
|
88 10F+3 0.31194 0.00000 0.00000 0.00000 0.00000
|
|
89 10F-3 0.00000 0.06330 0.35857 -0.13428 -0.08763
|
|
90 3 H 1S 0.00000 -0.21444 -0.18327 -0.11178 -0.45221
|
|
91 2S 0.00000 0.39152 0.41822 0.48176 0.91234
|
|
92 3S 0.00000 -3.14996 -5.34842 -5.69371 -5.95510
|
|
93 4S 0.00000 -0.29896 -0.45174 -0.56088 -0.81764
|
|
94 5PX -0.16181 0.00000 0.00000 0.00000 0.00000
|
|
95 5PY 0.00000 -0.15684 0.04816 -0.22133 0.00189
|
|
96 5PZ 0.00000 0.07398 -0.13252 0.06904 -0.26894
|
|
97 6PX 0.05493 0.00000 0.00000 0.00000 0.00000
|
|
98 6PY 0.00000 -0.19430 -0.35209 -0.10284 -0.26108
|
|
99 6PZ 0.00000 -0.18517 -0.26331 -0.31021 -0.10313
|
|
100 7PX -0.41041 0.00000 0.00000 0.00000 0.00000
|
|
101 7PY 0.00000 -1.31002 -1.51722 -2.06219 -1.71707
|
|
102 7PZ 0.00000 -0.69410 -1.85253 -1.51549 -2.07315
|
|
103 8D 0 0.00000 0.10943 -0.05063 0.09996 -0.09219
|
|
104 8D+1 -0.11738 0.00000 0.00000 0.00000 0.00000
|
|
105 8D-1 0.00000 -0.01313 -0.05001 0.05334 -0.04374
|
|
106 8D+2 0.00000 0.03758 -0.05836 0.09191 -0.00736
|
|
107 8D-2 -0.10303 0.00000 0.00000 0.00000 0.00000
|
|
108 9D 0 0.00000 0.25069 -0.26011 0.03067 -0.29878
|
|
109 9D+1 -0.25504 0.00000 0.00000 0.00000 0.00000
|
|
110 9D-1 0.00000 -0.36475 -0.57741 -0.38928 -0.50556
|
|
111 9D+2 0.00000 0.33900 0.11472 0.34987 0.16742
|
|
112 9D-2 -0.22805 0.00000 0.00000 0.00000 0.00000
|
|
113 10F 0 0.00000 0.55130 0.12183 0.06008 -0.24078
|
|
114 10F+1 -0.34973 0.00000 0.00000 0.00000 0.00000
|
|
115 10F-1 0.00000 0.38287 -0.49401 0.39504 0.01239
|
|
116 10F+2 0.00000 0.20420 -0.00088 -0.09772 -0.23270
|
|
117 10F-2 -0.55616 0.00000 0.00000 0.00000 0.00000
|
|
118 10F+3 0.31194 0.00000 0.00000 0.00000 0.00000
|
|
119 10F-3 0.00000 0.06330 -0.35857 0.13428 -0.08763
|
|
101 102 103 104 105
|
|
(A1)--V (B2)--V (A2)--V (B1)--V (B2)--V
|
|
Eigenvalues -- 7.77918 7.88176 8.15140 8.15241 8.15706
|
|
1 1 Si 1S -0.06245 0.00000 0.00000 0.00000 0.00000
|
|
2 2S -0.70922 0.00000 0.00000 0.00000 0.00000
|
|
3 3S -0.97222 0.00000 0.00000 0.00000 0.00000
|
|
4 4S -0.35751 0.00000 0.00000 0.00000 0.00000
|
|
5 5S -0.65528 0.00000 0.00000 0.00000 0.00000
|
|
6 6S -0.50350 0.00000 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 0.00000 0.21663 0.00000
|
|
8 7PY 0.00000 0.50528 0.00000 0.00000 0.21677
|
|
9 7PZ 0.18466 0.00000 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 0.25049 0.00000
|
|
11 8PY 0.00000 0.61507 0.00000 0.00000 0.25974
|
|
12 8PZ 0.22176 0.00000 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 -0.35096 0.00000
|
|
14 9PY 0.00000 -0.83101 0.00000 0.00000 -0.31839
|
|
15 9PZ -0.24481 0.00000 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 0.26177 0.00000
|
|
17 10PY 0.00000 -0.12555 0.00000 0.00000 0.08032
|
|
18 10PZ 1.11760 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.03499 0.00000
|
|
20 11PY 0.00000 -0.14970 0.00000 0.00000 0.07608
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 12D 0 -0.23827 0.00000 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 -0.22247 0.00000
|
|
24 12D-1 0.00000 -0.07329 0.00000 0.00000 -0.03666
|
|
25 12D+2 0.18425 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.20979 0.00000 0.00000
|
|
27 13D 0 -0.15182 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.19590 0.00000
|
|
29 13D-1 0.00000 0.69642 0.00000 0.00000 0.02759
|
|
30 13D+2 -0.02151 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 -0.24818 0.00000 0.00000
|
|
32 14D 0 0.02746 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 -0.03092 0.00000
|
|
34 14D-1 0.00000 -0.17602 0.00000 0.00000 -0.04600
|
|
35 14D+2 0.02235 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.03751 0.00000 0.00000
|
|
37 15F 0 0.10384 0.00000 0.00000 0.00000 0.00000
|
|
38 15F+1 0.00000 0.00000 0.00000 0.05215 0.00000
|
|
39 15F-1 0.00000 -0.12220 0.00000 0.00000 0.01097
|
|
40 15F+2 -0.05620 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 -0.07398 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 -0.07309 0.00000
|
|
43 15F-3 0.00000 0.02132 0.00000 0.00000 -0.03916
|
|
44 16F 0 0.05935 0.00000 0.00000 0.00000 0.00000
|
|
45 16F+1 0.00000 0.00000 0.00000 -0.11866 0.00000
|
|
46 16F-1 0.00000 -0.19710 0.00000 0.00000 0.28188
|
|
47 16F+2 0.15338 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.28405 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.16382 0.00000
|
|
50 16F-3 0.00000 0.08758 0.00000 0.00000 0.13888
|
|
51 17G 0 -0.15422 0.00000 0.00000 0.00000 0.00000
|
|
52 17G+1 0.00000 0.00000 0.00000 0.01962 0.00000
|
|
53 17G-1 0.00000 0.08653 0.00000 0.00000 -0.35444
|
|
54 17G+2 -0.16859 0.00000 0.00000 0.00000 0.00000
|
|
55 17G-2 0.00000 0.00000 -0.19606 0.00000 0.00000
|
|
56 17G+3 0.00000 0.00000 0.00000 -0.18913 0.00000
|
|
57 17G-3 0.00000 -0.15543 0.00000 0.00000 -0.09018
|
|
58 17G+4 0.06038 0.00000 0.00000 0.00000 0.00000
|
|
59 17G-4 0.00000 0.00000 0.10240 0.00000 0.00000
|
|
60 2 H 1S 1.05709 -0.84940 0.00000 0.00000 0.07161
|
|
61 2S -1.71519 1.29235 0.00000 0.00000 -0.14431
|
|
62 3S 1.83047 -0.39955 0.00000 0.00000 0.09831
|
|
63 4S -0.10413 0.51509 0.00000 0.00000 -0.06905
|
|
64 5PX 0.00000 0.00000 -1.19252 -1.18784 0.00000
|
|
65 5PY 0.19053 -0.55194 0.00000 0.00000 -0.77036
|
|
66 5PZ -0.25012 0.45635 0.00000 0.00000 -0.80703
|
|
67 6PX 0.00000 0.00000 1.26447 1.25511 0.00000
|
|
68 6PY -0.05275 0.39044 0.00000 0.00000 0.86331
|
|
69 6PZ 0.11361 -0.31179 0.00000 0.00000 0.85722
|
|
70 7PX 0.00000 0.00000 -0.47413 -0.52950 0.00000
|
|
71 7PY -0.39852 -0.42815 0.00000 0.00000 -0.28693
|
|
72 7PZ 0.10680 0.30500 0.00000 0.00000 -0.23245
|
|
73 8D 0 0.05468 -0.02619 0.00000 0.00000 0.18498
|
|
74 8D+1 0.00000 0.00000 0.05459 0.10763 0.00000
|
|
75 8D-1 -0.18532 0.15496 0.00000 0.00000 0.11348
|
|
76 8D+2 -0.12930 0.11554 0.00000 0.00000 -0.19617
|
|
77 8D-2 0.00000 0.00000 -0.08262 -0.06201 0.00000
|
|
78 9D 0 -0.05117 0.02013 0.00000 0.00000 0.07517
|
|
79 9D+1 0.00000 0.00000 0.06335 0.02924 0.00000
|
|
80 9D-1 0.08093 -0.14804 0.00000 0.00000 -0.03381
|
|
81 9D+2 -0.00342 -0.11413 0.00000 0.00000 0.18603
|
|
82 9D-2 0.00000 0.00000 -0.06477 -0.04266 0.00000
|
|
83 10F 0 0.02499 0.01271 0.00000 0.00000 0.13792
|
|
84 10F+1 0.00000 0.00000 0.03978 0.04925 0.00000
|
|
85 10F-1 0.06286 0.04182 0.00000 0.00000 -0.07161
|
|
86 10F+2 0.00830 0.00796 0.00000 0.00000 0.11320
|
|
87 10F-2 0.00000 0.00000 -0.12080 -0.08547 0.00000
|
|
88 10F+3 0.00000 0.00000 -0.06266 -0.06612 0.00000
|
|
89 10F-3 0.00060 -0.00412 0.00000 0.00000 -0.03748
|
|
90 3 H 1S 1.05709 0.84940 0.00000 0.00000 -0.07161
|
|
91 2S -1.71519 -1.29235 0.00000 0.00000 0.14431
|
|
92 3S 1.83047 0.39955 0.00000 0.00000 -0.09831
|
|
93 4S -0.10413 -0.51509 0.00000 0.00000 0.06905
|
|
94 5PX 0.00000 0.00000 1.19252 -1.18784 0.00000
|
|
95 5PY -0.19053 -0.55194 0.00000 0.00000 -0.77036
|
|
96 5PZ -0.25012 -0.45635 0.00000 0.00000 0.80703
|
|
97 6PX 0.00000 0.00000 -1.26447 1.25511 0.00000
|
|
98 6PY 0.05275 0.39044 0.00000 0.00000 0.86331
|
|
99 6PZ 0.11361 0.31179 0.00000 0.00000 -0.85722
|
|
100 7PX 0.00000 0.00000 0.47413 -0.52950 0.00000
|
|
101 7PY 0.39852 -0.42815 0.00000 0.00000 -0.28693
|
|
102 7PZ 0.10680 -0.30500 0.00000 0.00000 0.23245
|
|
103 8D 0 0.05468 0.02619 0.00000 0.00000 -0.18498
|
|
104 8D+1 0.00000 0.00000 -0.05459 0.10763 0.00000
|
|
105 8D-1 0.18532 0.15496 0.00000 0.00000 0.11348
|
|
106 8D+2 -0.12930 -0.11554 0.00000 0.00000 0.19617
|
|
107 8D-2 0.00000 0.00000 -0.08262 0.06201 0.00000
|
|
108 9D 0 -0.05117 -0.02013 0.00000 0.00000 -0.07517
|
|
109 9D+1 0.00000 0.00000 -0.06335 0.02924 0.00000
|
|
110 9D-1 -0.08093 -0.14804 0.00000 0.00000 -0.03381
|
|
111 9D+2 -0.00342 0.11413 0.00000 0.00000 -0.18603
|
|
112 9D-2 0.00000 0.00000 -0.06477 0.04266 0.00000
|
|
113 10F 0 0.02499 -0.01271 0.00000 0.00000 -0.13792
|
|
114 10F+1 0.00000 0.00000 -0.03978 0.04925 0.00000
|
|
115 10F-1 -0.06286 0.04182 0.00000 0.00000 -0.07161
|
|
116 10F+2 0.00830 -0.00796 0.00000 0.00000 -0.11320
|
|
117 10F-2 0.00000 0.00000 -0.12080 0.08547 0.00000
|
|
118 10F+3 0.00000 0.00000 0.06266 -0.06612 0.00000
|
|
119 10F-3 -0.00060 -0.00412 0.00000 0.00000 -0.03748
|
|
106 107 108 109 110
|
|
(A1)--V (A1)--V (A2)--V (A1)--V (B1)--V
|
|
Eigenvalues -- 8.22023 8.30651 8.31827 8.43780 8.44165
|
|
1 1 Si 1S 0.04085 -0.13057 0.00000 -0.06486 0.00000
|
|
2 2S 0.48224 -1.48985 0.00000 -0.71896 0.00000
|
|
3 3S 0.63753 -2.02300 0.00000 -1.00245 0.00000
|
|
4 4S 0.72040 -2.20049 0.00000 -1.61193 0.00000
|
|
5 5S -1.07466 2.98053 0.00000 2.77452 0.00000
|
|
6 6S 0.05539 -1.43723 0.00000 -0.38672 0.00000
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 -0.03928
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PZ 0.04837 0.34346 0.00000 0.28773 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 -0.04387
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PZ 0.07889 0.34852 0.00000 0.31296 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.07254
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ -0.02678 -0.70886 0.00000 -0.51225 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 -0.02412
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ 0.62202 -0.29180 0.00000 -0.92063 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 -0.00359
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ 0.02711 0.37371 0.00000 0.13770 0.00000
|
|
22 12D 0 -0.38215 -0.13755 0.00000 0.04062 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.05967
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 -0.10337 0.01630 0.00000 -0.18247 0.00000
|
|
26 12D-2 0.00000 0.00000 0.05081 0.00000 0.00000
|
|
27 13D 0 0.04730 0.12724 0.00000 0.30762 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.03621
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.24073 -0.46521 0.00000 -0.50330 0.00000
|
|
31 13D-2 0.00000 0.00000 0.03576 0.00000 0.00000
|
|
32 14D 0 -0.02598 0.03101 0.00000 -0.06368 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 -0.02625
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00710 -0.00550 0.00000 0.04878 0.00000
|
|
36 14D-2 0.00000 0.00000 -0.01895 0.00000 0.00000
|
|
37 15F 0 0.15962 0.22073 0.00000 -0.04465 0.00000
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 -0.17315
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15F+2 -0.06978 0.22336 0.00000 0.31496 0.00000
|
|
41 15F-2 0.00000 0.00000 -0.01514 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 -0.11702
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 -0.22335 0.07086 0.00000 -0.01346 0.00000
|
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 -0.00412
|
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+2 -0.16621 0.25617 0.00000 0.13845 0.00000
|
|
48 16F-2 0.00000 0.00000 0.02855 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 -0.05097
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 17G 0 0.07567 -0.15984 0.00000 0.11220 0.00000
|
|
52 17G+1 0.00000 0.00000 0.00000 0.00000 0.14383
|
|
53 17G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 17G+2 0.04192 -0.14725 0.00000 -0.09007 0.00000
|
|
55 17G-2 0.00000 0.00000 -0.09518 0.00000 0.00000
|
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.09452
|
|
57 17G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 17G+4 -0.06863 0.00854 0.00000 0.10946 0.00000
|
|
59 17G-4 0.00000 0.00000 -0.07433 0.00000 0.00000
|
|
60 2 H 1S -0.05053 0.15151 0.00000 0.02995 0.00000
|
|
61 2S 0.08249 -0.23539 0.00000 0.04633 0.00000
|
|
62 3S 0.46426 -0.87735 0.00000 -1.29865 0.00000
|
|
63 4S -0.01834 0.66809 0.00000 0.18858 0.00000
|
|
64 5PX 0.00000 0.00000 -0.03450 0.00000 0.06150
|
|
65 5PY -0.58584 -0.72417 0.00000 -0.56093 0.00000
|
|
66 5PZ -0.97076 0.54865 0.00000 0.09405 0.00000
|
|
67 6PX 0.00000 0.00000 0.04596 0.00000 -0.08058
|
|
68 6PY 0.57993 0.86924 0.00000 0.66498 0.00000
|
|
69 6PZ 1.08039 -0.68588 0.00000 -0.14288 0.00000
|
|
70 7PX 0.00000 0.00000 -0.02971 0.00000 0.03180
|
|
71 7PY -0.47235 -0.21199 0.00000 0.09434 0.00000
|
|
72 7PZ -0.42504 -0.05775 0.00000 -0.28884 0.00000
|
|
73 8D 0 0.04240 -0.12456 0.00000 0.53171 0.00000
|
|
74 8D+1 0.00000 0.00000 0.59703 0.00000 0.67912
|
|
75 8D-1 -0.08026 -0.25873 0.00000 0.35100 0.00000
|
|
76 8D+2 0.24861 0.34324 0.00000 -0.42750 0.00000
|
|
77 8D-2 0.00000 0.00000 0.64306 0.00000 0.57494
|
|
78 9D 0 0.04958 0.02474 0.00000 -0.32007 0.00000
|
|
79 9D+1 0.00000 0.00000 -0.31998 0.00000 -0.44179
|
|
80 9D-1 -0.01194 0.24377 0.00000 -0.16195 0.00000
|
|
81 9D+2 -0.10875 -0.16286 0.00000 0.33692 0.00000
|
|
82 9D-2 0.00000 0.00000 -0.36128 0.00000 -0.34576
|
|
83 10F 0 0.02858 0.04392 0.00000 -0.08067 0.00000
|
|
84 10F+1 0.00000 0.00000 -0.05183 0.00000 -0.09293
|
|
85 10F-1 -0.11137 0.05327 0.00000 -0.03681 0.00000
|
|
86 10F+2 -0.03541 0.02919 0.00000 0.00725 0.00000
|
|
87 10F-2 0.00000 0.00000 -0.02013 0.00000 0.03792
|
|
88 10F+3 0.00000 0.00000 -0.04334 0.00000 -0.06563
|
|
89 10F-3 -0.05133 -0.00451 0.00000 -0.09079 0.00000
|
|
90 3 H 1S -0.05053 0.15151 0.00000 0.02995 0.00000
|
|
91 2S 0.08249 -0.23539 0.00000 0.04633 0.00000
|
|
92 3S 0.46426 -0.87735 0.00000 -1.29865 0.00000
|
|
93 4S -0.01834 0.66809 0.00000 0.18858 0.00000
|
|
94 5PX 0.00000 0.00000 0.03450 0.00000 0.06150
|
|
95 5PY 0.58584 0.72417 0.00000 0.56093 0.00000
|
|
96 5PZ -0.97076 0.54865 0.00000 0.09405 0.00000
|
|
97 6PX 0.00000 0.00000 -0.04596 0.00000 -0.08058
|
|
98 6PY -0.57993 -0.86924 0.00000 -0.66498 0.00000
|
|
99 6PZ 1.08039 -0.68588 0.00000 -0.14288 0.00000
|
|
100 7PX 0.00000 0.00000 0.02971 0.00000 0.03180
|
|
101 7PY 0.47235 0.21199 0.00000 -0.09434 0.00000
|
|
102 7PZ -0.42504 -0.05775 0.00000 -0.28884 0.00000
|
|
103 8D 0 0.04240 -0.12456 0.00000 0.53171 0.00000
|
|
104 8D+1 0.00000 0.00000 -0.59703 0.00000 0.67912
|
|
105 8D-1 0.08026 0.25873 0.00000 -0.35100 0.00000
|
|
106 8D+2 0.24861 0.34324 0.00000 -0.42750 0.00000
|
|
107 8D-2 0.00000 0.00000 0.64306 0.00000 -0.57494
|
|
108 9D 0 0.04958 0.02474 0.00000 -0.32007 0.00000
|
|
109 9D+1 0.00000 0.00000 0.31998 0.00000 -0.44179
|
|
110 9D-1 0.01194 -0.24377 0.00000 0.16195 0.00000
|
|
111 9D+2 -0.10875 -0.16286 0.00000 0.33692 0.00000
|
|
112 9D-2 0.00000 0.00000 -0.36128 0.00000 0.34576
|
|
113 10F 0 0.02858 0.04392 0.00000 -0.08067 0.00000
|
|
114 10F+1 0.00000 0.00000 0.05183 0.00000 -0.09293
|
|
115 10F-1 0.11137 -0.05327 0.00000 0.03681 0.00000
|
|
116 10F+2 -0.03541 0.02919 0.00000 0.00725 0.00000
|
|
117 10F-2 0.00000 0.00000 -0.02013 0.00000 -0.03792
|
|
118 10F+3 0.00000 0.00000 0.04334 0.00000 -0.06563
|
|
119 10F-3 0.05133 0.00451 0.00000 0.09079 0.00000
|
|
111 112 113 114 115
|
|
(B2)--V (A2)--V (B2)--V (B1)--V (A1)--V
|
|
Eigenvalues -- 8.46501 8.87581 8.88424 8.92913 9.08573
|
|
1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 -0.02838
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 -0.27509
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 -0.42886
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 -0.88890
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 1.51215
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 -0.07380
|
|
7 7PX 0.00000 0.00000 0.00000 0.36667 0.00000
|
|
8 7PY 0.18646 0.00000 0.04642 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.43163
|
|
10 8PX 0.00000 0.00000 0.00000 0.40247 0.00000
|
|
11 8PY 0.21272 0.00000 0.05164 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.48462
|
|
13 9PX 0.00000 0.00000 0.00000 -0.61491 0.00000
|
|
14 9PY -0.32294 0.00000 -0.11380 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 -0.65086
|
|
16 10PX 0.00000 0.00000 0.00000 -0.51224 0.00000
|
|
17 10PY 0.39178 0.00000 -0.10654 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 -1.15035
|
|
19 11PX 0.00000 0.00000 0.00000 0.02531 0.00000
|
|
20 11PY 0.11252 0.00000 0.01567 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.07072
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.29813
|
|
23 12D+1 0.00000 0.00000 0.00000 0.10407 0.00000
|
|
24 12D-1 -0.30099 0.00000 -0.07045 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.04678
|
|
26 12D-2 0.00000 0.11309 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 1.39132
|
|
28 13D+1 0.00000 0.00000 0.00000 0.80095 0.00000
|
|
29 13D-1 -0.10795 0.00000 -0.40417 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.44085
|
|
31 13D-2 0.00000 0.80063 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 -0.18724
|
|
33 14D+1 0.00000 0.00000 0.00000 -0.07167 0.00000
|
|
34 14D-1 0.04613 0.00000 0.02965 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 -0.01691
|
|
36 14D-2 0.00000 -0.07084 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 -0.55212
|
|
38 15F+1 0.00000 0.00000 0.00000 -0.21510 0.00000
|
|
39 15F-1 0.27010 0.00000 0.42121 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 -0.06567
|
|
41 15F-2 0.00000 -0.43262 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.25276 0.00000
|
|
43 15F-3 0.10154 0.00000 0.13586 0.00000 0.00000
|
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 -0.41968
|
|
45 16F+1 0.00000 0.00000 0.00000 -0.20702 0.00000
|
|
46 16F-1 0.08227 0.00000 0.47481 0.00000 0.00000
|
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 -0.12961
|
|
48 16F-2 0.00000 -0.43111 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.27736 0.00000
|
|
50 16F-3 0.11358 0.00000 0.13639 0.00000 0.00000
|
|
51 17G 0 0.00000 0.00000 0.00000 0.00000 0.22555
|
|
52 17G+1 0.00000 0.00000 0.00000 0.06123 0.00000
|
|
53 17G-1 -0.20106 0.00000 -0.45419 0.00000 0.00000
|
|
54 17G+2 0.00000 0.00000 0.00000 0.00000 -0.14903
|
|
55 17G-2 0.00000 0.31704 0.00000 0.00000 0.00000
|
|
56 17G+3 0.00000 0.00000 0.00000 -0.37310 0.00000
|
|
57 17G-3 -0.16066 0.00000 -0.08252 0.00000 0.00000
|
|
58 17G+4 0.00000 0.00000 0.00000 0.00000 -0.11575
|
|
59 17G-4 0.00000 -0.18770 0.00000 0.00000 0.00000
|
|
60 2 H 1S -0.02034 0.00000 0.13125 0.00000 -0.00576
|
|
61 2S 0.04289 0.00000 -0.27158 0.00000 0.13177
|
|
62 3S -0.32681 0.00000 -0.23203 0.00000 -0.75893
|
|
63 4S -0.17030 0.00000 0.01455 0.00000 0.02959
|
|
64 5PX 0.00000 0.11362 0.00000 -0.13517 0.00000
|
|
65 5PY -0.22454 0.00000 -0.15315 0.00000 -0.30375
|
|
66 5PZ -0.33242 0.00000 0.06853 0.00000 -0.09912
|
|
67 6PX 0.00000 -0.11750 0.00000 0.13282 0.00000
|
|
68 6PY 0.27495 0.00000 0.25490 0.00000 0.33562
|
|
69 6PZ 0.41256 0.00000 -0.16162 0.00000 0.08739
|
|
70 7PX 0.00000 -0.66172 0.00000 0.65785 0.00000
|
|
71 7PY 0.04144 0.00000 0.43434 0.00000 0.77306
|
|
72 7PZ -0.08628 0.00000 0.45488 0.00000 0.48790
|
|
73 8D 0 -0.33541 0.00000 -0.82863 0.00000 -0.73269
|
|
74 8D+1 0.00000 0.68706 0.00000 -0.59602 0.00000
|
|
75 8D-1 -0.49568 0.00000 0.12338 0.00000 0.12742
|
|
76 8D+2 0.59210 0.00000 -0.38310 0.00000 -0.53436
|
|
77 8D-2 0.00000 -0.63171 0.00000 0.71642 0.00000
|
|
78 9D 0 0.33021 0.00000 0.83524 0.00000 0.86180
|
|
79 9D+1 0.00000 -0.69614 0.00000 0.63744 0.00000
|
|
80 9D-1 0.27869 0.00000 -0.01193 0.00000 -0.14200
|
|
81 9D+2 -0.30579 0.00000 0.43139 0.00000 0.66280
|
|
82 9D-2 0.00000 0.66025 0.00000 -0.73839 0.00000
|
|
83 10F 0 0.11579 0.00000 0.19164 0.00000 0.10780
|
|
84 10F+1 0.00000 -0.09029 0.00000 0.09740 0.00000
|
|
85 10F-1 -0.03101 0.00000 -0.14809 0.00000 -0.25882
|
|
86 10F+2 0.03107 0.00000 0.09126 0.00000 0.04107
|
|
87 10F-2 0.00000 0.22113 0.00000 -0.20051 0.00000
|
|
88 10F+3 0.00000 0.11852 0.00000 -0.15521 0.00000
|
|
89 10F-3 0.04233 0.00000 -0.07950 0.00000 -0.15453
|
|
90 3 H 1S 0.02034 0.00000 -0.13125 0.00000 -0.00576
|
|
91 2S -0.04289 0.00000 0.27158 0.00000 0.13177
|
|
92 3S 0.32681 0.00000 0.23203 0.00000 -0.75893
|
|
93 4S 0.17030 0.00000 -0.01455 0.00000 0.02959
|
|
94 5PX 0.00000 -0.11362 0.00000 -0.13517 0.00000
|
|
95 5PY -0.22454 0.00000 -0.15315 0.00000 0.30375
|
|
96 5PZ 0.33242 0.00000 -0.06853 0.00000 -0.09912
|
|
97 6PX 0.00000 0.11750 0.00000 0.13282 0.00000
|
|
98 6PY 0.27495 0.00000 0.25490 0.00000 -0.33562
|
|
99 6PZ -0.41256 0.00000 0.16162 0.00000 0.08739
|
|
100 7PX 0.00000 0.66172 0.00000 0.65785 0.00000
|
|
101 7PY 0.04144 0.00000 0.43434 0.00000 -0.77306
|
|
102 7PZ 0.08628 0.00000 -0.45488 0.00000 0.48790
|
|
103 8D 0 0.33541 0.00000 0.82863 0.00000 -0.73269
|
|
104 8D+1 0.00000 -0.68706 0.00000 -0.59602 0.00000
|
|
105 8D-1 -0.49568 0.00000 0.12338 0.00000 -0.12742
|
|
106 8D+2 -0.59210 0.00000 0.38310 0.00000 -0.53436
|
|
107 8D-2 0.00000 -0.63171 0.00000 -0.71642 0.00000
|
|
108 9D 0 -0.33021 0.00000 -0.83524 0.00000 0.86180
|
|
109 9D+1 0.00000 0.69614 0.00000 0.63744 0.00000
|
|
110 9D-1 0.27869 0.00000 -0.01193 0.00000 0.14200
|
|
111 9D+2 0.30579 0.00000 -0.43139 0.00000 0.66280
|
|
112 9D-2 0.00000 0.66025 0.00000 0.73839 0.00000
|
|
113 10F 0 -0.11579 0.00000 -0.19164 0.00000 0.10780
|
|
114 10F+1 0.00000 0.09029 0.00000 0.09740 0.00000
|
|
115 10F-1 -0.03101 0.00000 -0.14809 0.00000 0.25882
|
|
116 10F+2 -0.03107 0.00000 -0.09126 0.00000 0.04107
|
|
117 10F-2 0.00000 0.22113 0.00000 0.20051 0.00000
|
|
118 10F+3 0.00000 -0.11852 0.00000 -0.15521 0.00000
|
|
119 10F-3 0.04233 0.00000 -0.07950 0.00000 0.15453
|
|
116 117 118 119
|
|
(B2)--V (A1)--V (B2)--V (A1)--V
|
|
Eigenvalues -- 9.23279 9.23710 10.08111 11.93149
|
|
1 1 Si 1S 0.00000 -0.01039 0.00000 0.37870
|
|
2 2S 0.00000 -0.26022 0.00000 3.21793
|
|
3 3S 0.00000 -0.11387 0.00000 5.37069
|
|
4 4S 0.00000 -0.21770 0.00000 1.08589
|
|
5 5S 0.00000 3.69166 0.00000 9.82153
|
|
6 6S 0.00000 0.82502 0.00000 1.75247
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY -0.19830 0.00000 2.37751 0.00000
|
|
9 7PZ 0.00000 0.02738 0.00000 1.94848
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY -0.27773 0.00000 2.51547 0.00000
|
|
12 8PZ 0.00000 -0.03136 0.00000 2.02098
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY -0.57794 0.00000 -5.45623 0.00000
|
|
15 9PZ 0.00000 -0.98174 0.00000 -4.74779
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY -1.09043 0.00000 -6.13425 0.00000
|
|
18 10PZ 0.00000 -2.03457 0.00000 -5.18667
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY -0.14424 0.00000 -0.13458 0.00000
|
|
21 11PZ 0.00000 -0.11996 0.00000 -0.16829
|
|
22 12D 0 0.00000 0.25123 0.00000 0.41703
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.41281 0.00000 1.69608 0.00000
|
|
25 12D+2 0.00000 -0.31552 0.00000 -0.71007
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.42042 0.00000 1.33957
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.19704 0.00000 6.03302 0.00000
|
|
30 13D+2 0.00000 -0.34263 0.00000 -2.69297
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.04481 0.00000 0.05876
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.36588 0.00000 0.04080 0.00000
|
|
35 14D+2 0.00000 -0.16184 0.00000 -0.08706
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00000 -0.06471 0.00000 0.31088
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000
|
|
39 15F-1 0.02934 0.00000 -1.31481 0.00000
|
|
40 15F+2 0.00000 0.16011 0.00000 1.11684
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 -0.00205 0.00000 0.60095 0.00000
|
|
44 16F 0 0.00000 -0.06910 0.00000 0.42628
|
|
45 16F+1 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-1 0.09579 0.00000 -1.35917 0.00000
|
|
47 16F+2 0.00000 -0.04888 0.00000 1.39357
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 -0.05336 0.00000 0.63077 0.00000
|
|
51 17G 0 0.00000 0.18649 0.00000 -0.43443
|
|
52 17G+1 0.00000 0.00000 0.00000 0.00000
|
|
53 17G-1 -0.10358 0.00000 0.20950 0.00000
|
|
54 17G+2 0.00000 0.20003 0.00000 -0.69309
|
|
55 17G-2 0.00000 0.00000 0.00000 0.00000
|
|
56 17G+3 0.00000 0.00000 0.00000 0.00000
|
|
57 17G-3 0.20900 0.00000 -0.63903 0.00000
|
|
58 17G+4 0.00000 -0.07749 0.00000 0.19796
|
|
59 17G-4 0.00000 0.00000 0.00000 0.00000
|
|
60 2 H 1S 0.54921 -0.48926 -0.47340 0.32075
|
|
61 2S -1.35433 1.34566 0.28477 -0.03875
|
|
62 3S 1.98985 -2.97404 8.18422 -7.23288
|
|
63 4S 0.44125 -0.49048 0.74558 -0.78931
|
|
64 5PX 0.00000 0.00000 0.00000 0.00000
|
|
65 5PY -0.23672 0.05595 0.80022 -0.52261
|
|
66 5PZ 0.13709 -0.12478 -0.74787 0.55168
|
|
67 6PX 0.00000 0.00000 0.00000 0.00000
|
|
68 6PY 0.56095 -0.27783 -1.59354 1.16166
|
|
69 6PZ -0.36919 0.37084 1.46238 -1.22525
|
|
70 7PX 0.00000 0.00000 0.00000 0.00000
|
|
71 7PY -1.09649 1.40125 -2.51913 2.44284
|
|
72 7PZ 0.95758 -1.15339 2.54210 -2.34331
|
|
73 8D 0 -0.08222 0.18457 -0.13474 0.06831
|
|
74 8D+1 0.00000 0.00000 0.00000 0.00000
|
|
75 8D-1 0.69732 -0.78842 0.38534 -0.25411
|
|
76 8D+2 0.53705 -0.43448 0.13013 -0.12775
|
|
77 8D-2 0.00000 0.00000 0.00000 0.00000
|
|
78 9D 0 0.11360 -0.14175 0.39958 -0.38239
|
|
79 9D+1 0.00000 0.00000 0.00000 0.00000
|
|
80 9D-1 -0.68874 0.78228 -1.41941 1.32561
|
|
81 9D+2 -0.47199 0.49475 -0.67162 0.64976
|
|
82 9D-2 0.00000 0.00000 0.00000 0.00000
|
|
83 10F 0 -0.03435 0.03623 -0.03940 0.07572
|
|
84 10F+1 0.00000 0.00000 0.00000 0.00000
|
|
85 10F-1 -0.11373 0.04373 -0.19533 0.23734
|
|
86 10F+2 -0.08402 0.13993 -0.22101 0.23503
|
|
87 10F-2 0.00000 0.00000 0.00000 0.00000
|
|
88 10F+3 0.00000 0.00000 0.00000 0.00000
|
|
89 10F-3 0.06433 -0.07351 0.07996 -0.08673
|
|
90 3 H 1S -0.54921 -0.48926 0.47340 0.32075
|
|
91 2S 1.35433 1.34566 -0.28477 -0.03875
|
|
92 3S -1.98985 -2.97404 -8.18422 -7.23288
|
|
93 4S -0.44125 -0.49048 -0.74558 -0.78931
|
|
94 5PX 0.00000 0.00000 0.00000 0.00000
|
|
95 5PY -0.23672 -0.05595 0.80022 0.52261
|
|
96 5PZ -0.13709 -0.12478 0.74787 0.55168
|
|
97 6PX 0.00000 0.00000 0.00000 0.00000
|
|
98 6PY 0.56095 0.27783 -1.59354 -1.16166
|
|
99 6PZ 0.36919 0.37084 -1.46238 -1.22525
|
|
100 7PX 0.00000 0.00000 0.00000 0.00000
|
|
101 7PY -1.09649 -1.40125 -2.51913 -2.44284
|
|
102 7PZ -0.95758 -1.15339 -2.54210 -2.34331
|
|
103 8D 0 0.08222 0.18457 0.13474 0.06831
|
|
104 8D+1 0.00000 0.00000 0.00000 0.00000
|
|
105 8D-1 0.69732 0.78842 0.38534 0.25411
|
|
106 8D+2 -0.53705 -0.43448 -0.13013 -0.12775
|
|
107 8D-2 0.00000 0.00000 0.00000 0.00000
|
|
108 9D 0 -0.11360 -0.14175 -0.39958 -0.38239
|
|
109 9D+1 0.00000 0.00000 0.00000 0.00000
|
|
110 9D-1 -0.68874 -0.78228 -1.41941 -1.32561
|
|
111 9D+2 0.47199 0.49475 0.67162 0.64976
|
|
112 9D-2 0.00000 0.00000 0.00000 0.00000
|
|
113 10F 0 0.03435 0.03623 0.03940 0.07572
|
|
114 10F+1 0.00000 0.00000 0.00000 0.00000
|
|
115 10F-1 -0.11373 -0.04373 -0.19533 -0.23734
|
|
116 10F+2 0.08402 0.13993 0.22101 0.23503
|
|
117 10F-2 0.00000 0.00000 0.00000 0.00000
|
|
118 10F+3 0.00000 0.00000 0.00000 0.00000
|
|
119 10F-3 0.06433 0.07351 0.07996 0.08673
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 Si 1S 1.07634
|
|
2 2S -0.15386 0.29491
|
|
3 3S 0.15845 -0.32078 0.39111
|
|
4 4S 0.00823 -0.02022 0.07359 0.06460
|
|
5 5S 0.03637 -0.07899 0.19482 0.13890 0.30473
|
|
6 6S 0.01565 -0.03473 0.09121 0.06838 0.15655
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PZ -0.00296 0.00781 -0.01578 -0.01652 -0.02848
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PZ -0.00017 0.00035 -0.00057 -0.00121 -0.00113
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00459 -0.00939 0.02427 0.01837 0.04891
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ 0.01068 -0.02241 0.05627 0.04152 0.10288
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00551 -0.01192 0.03025 0.02234 0.05364
|
|
22 12D 0 -0.00012 0.00020 -0.00051 -0.00041 -0.00135
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00062 -0.00122 0.00308 0.00229 0.00597
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 -0.00067 0.00118 -0.00197 -0.00099 -0.00278
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00072 -0.00107 0.00170 0.00081 0.00297
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00041 -0.00082 0.00097 0.00013 -0.00005
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 -0.00051 0.00102 -0.00139 -0.00036 -0.00018
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 -0.00021 0.00040 -0.00101 -0.00075 -0.00197
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15F+2 -0.00014 0.00009 0.00020 0.00036 0.00060
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00000 -0.00007 0.00015 0.00008 -0.00001
|
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+2 0.00011 -0.00046 0.00120 0.00085 0.00153
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 17G 0 0.00000 0.00008 -0.00026 -0.00020 -0.00034
|
|
52 17G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 17G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 17G+2 0.00003 0.00007 -0.00032 -0.00031 -0.00058
|
|
55 17G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 17G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 17G+4 -0.00001 -0.00002 0.00009 0.00008 0.00016
|
|
59 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 2 H 1S 0.00110 -0.00234 0.00575 0.00396 0.00692
|
|
61 2S 0.00275 -0.00576 0.01419 0.00978 0.01687
|
|
62 3S 0.00568 -0.01061 0.02466 0.01626 0.02772
|
|
63 4S -0.00019 0.00086 -0.00348 -0.00348 -0.01189
|
|
64 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 5PY -0.00003 0.00011 -0.00027 -0.00018 -0.00034
|
|
66 5PZ 0.00006 -0.00017 0.00041 0.00029 0.00060
|
|
67 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 6PY -0.00032 0.00052 -0.00132 -0.00094 -0.00176
|
|
69 6PZ 0.00041 -0.00072 0.00186 0.00136 0.00286
|
|
70 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 7PY -0.00099 0.00164 -0.00347 -0.00215 -0.00420
|
|
72 7PZ 0.00113 -0.00197 0.00451 0.00301 0.00638
|
|
73 8D 0 0.00000 -0.00001 0.00004 0.00003 0.00007
|
|
74 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 8D-1 0.00001 0.00000 -0.00004 -0.00005 -0.00010
|
|
76 8D+2 0.00001 -0.00002 0.00000 -0.00002 -0.00003
|
|
77 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 9D 0 0.00006 -0.00008 0.00024 0.00020 0.00047
|
|
79 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 9D-1 -0.00022 0.00028 -0.00071 -0.00051 -0.00107
|
|
81 9D+2 -0.00012 0.00016 -0.00033 -0.00020 -0.00040
|
|
82 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 10F 0 0.00000 -0.00001 0.00000 -0.00001 -0.00002
|
|
84 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 10F-1 0.00001 -0.00004 0.00002 -0.00003 -0.00005
|
|
86 10F+2 0.00001 -0.00004 0.00001 -0.00003 -0.00006
|
|
87 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 10F-3 0.00000 0.00001 -0.00001 0.00001 0.00002
|
|
90 3 H 1S 0.00110 -0.00234 0.00575 0.00396 0.00692
|
|
91 2S 0.00275 -0.00576 0.01419 0.00978 0.01687
|
|
92 3S 0.00568 -0.01061 0.02466 0.01626 0.02772
|
|
93 4S -0.00019 0.00086 -0.00348 -0.00348 -0.01189
|
|
94 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 5PY 0.00003 -0.00011 0.00027 0.00018 0.00034
|
|
96 5PZ 0.00006 -0.00017 0.00041 0.00029 0.00060
|
|
97 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 6PY 0.00032 -0.00052 0.00132 0.00094 0.00176
|
|
99 6PZ 0.00041 -0.00072 0.00186 0.00136 0.00286
|
|
100 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
101 7PY 0.00099 -0.00164 0.00347 0.00215 0.00420
|
|
102 7PZ 0.00113 -0.00197 0.00451 0.00301 0.00638
|
|
103 8D 0 0.00000 -0.00001 0.00004 0.00003 0.00007
|
|
104 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
105 8D-1 -0.00001 0.00000 0.00004 0.00005 0.00010
|
|
106 8D+2 0.00001 -0.00002 0.00000 -0.00002 -0.00003
|
|
107 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 9D 0 0.00006 -0.00008 0.00024 0.00020 0.00047
|
|
109 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 9D-1 0.00022 -0.00028 0.00071 0.00051 0.00107
|
|
111 9D+2 -0.00012 0.00016 -0.00033 -0.00020 -0.00040
|
|
112 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 10F 0 0.00000 -0.00001 0.00000 -0.00001 -0.00002
|
|
114 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 10F-1 -0.00001 0.00004 -0.00002 0.00003 0.00005
|
|
116 10F+2 0.00001 -0.00004 0.00001 -0.00003 -0.00006
|
|
117 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
118 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
119 10F-3 0.00000 -0.00001 0.00001 -0.00001 -0.00002
|
|
6 7 8 9 10
|
|
6 6S 0.11272
|
|
7 7PX 0.00000 1.13812
|
|
8 7PY 0.00000 0.00000 1.16367
|
|
9 7PZ -0.04978 0.00000 0.00000 1.17288
|
|
10 8PX 0.00000 0.16240 0.00000 0.00000 0.02317
|
|
11 8PY 0.00000 0.00000 0.16252 0.00000 0.00000
|
|
12 8PZ -0.00360 0.00000 0.00000 0.16229 0.00000
|
|
13 9PX 0.00000 0.02333 0.00000 0.00000 0.00333
|
|
14 9PY 0.00000 0.00000 -0.01018 0.00000 0.00000
|
|
15 9PZ 0.06375 0.00000 0.00000 -0.02362 0.00000
|
|
16 10PX 0.00000 -0.00301 0.00000 0.00000 -0.00043
|
|
17 10PY 0.00000 0.00000 -0.04352 0.00000 0.00000
|
|
18 10PZ 0.10758 0.00000 0.00000 -0.07037 0.00000
|
|
19 11PX 0.00000 0.00094 0.00000 0.00000 0.00013
|
|
20 11PY 0.00000 0.00000 -0.00750 0.00000 0.00000
|
|
21 11PZ 0.04905 0.00000 0.00000 -0.02662 0.00000
|
|
22 12D 0 -0.00283 0.00000 0.00000 0.00238 0.00000
|
|
23 12D+1 0.00000 -0.00020 0.00000 0.00000 -0.00003
|
|
24 12D-1 0.00000 0.00000 0.00718 0.00000 0.00000
|
|
25 12D+2 0.00741 0.00000 0.00000 -0.00532 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 -0.00402 0.00000 0.00000 0.00491 0.00000
|
|
28 13D+1 0.00000 0.00141 0.00000 0.00000 0.00020
|
|
29 13D-1 0.00000 0.00000 0.01163 0.00000 0.00000
|
|
30 13D+2 0.00664 0.00000 0.00000 -0.00577 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 -0.00189 0.00000 0.00000 0.00011 0.00000
|
|
33 14D+1 0.00000 -0.00163 0.00000 0.00000 -0.00023
|
|
34 14D-1 0.00000 0.00000 0.00550 0.00000 0.00000
|
|
35 14D+2 0.00316 0.00000 0.00000 -0.00350 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 -0.00252 0.00000 0.00000 0.00188 0.00000
|
|
38 15F+1 0.00000 0.00024 0.00000 0.00000 0.00003
|
|
39 15F-1 0.00000 0.00000 -0.00113 0.00000 0.00000
|
|
40 15F+2 -0.00034 0.00000 0.00000 0.00080 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 -0.00017 0.00000 0.00000 -0.00002
|
|
43 15F-3 0.00000 0.00000 -0.00035 0.00000 0.00000
|
|
44 16F 0 -0.00086 0.00000 0.00000 0.00020 0.00000
|
|
45 16F+1 0.00000 -0.00072 0.00000 0.00000 -0.00010
|
|
46 16F-1 0.00000 0.00000 -0.00217 0.00000 0.00000
|
|
47 16F+2 -0.00078 0.00000 0.00000 0.00203 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00065 0.00000 0.00000 0.00009
|
|
50 16F-3 0.00000 0.00000 0.00116 0.00000 0.00000
|
|
51 17G 0 0.00030 0.00000 0.00000 -0.00046 0.00000
|
|
52 17G+1 0.00000 0.00002 0.00000 0.00000 0.00000
|
|
53 17G-1 0.00000 0.00000 0.00019 0.00000 0.00000
|
|
54 17G+2 0.00008 0.00000 0.00000 -0.00056 0.00000
|
|
55 17G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 17G+3 0.00000 -0.00015 0.00000 0.00000 -0.00002
|
|
57 17G-3 0.00000 0.00000 -0.00033 0.00000 0.00000
|
|
58 17G+4 0.00005 0.00000 0.00000 0.00002 0.00000
|
|
59 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 2 H 1S -0.00451 0.00000 -0.00810 0.00701 0.00000
|
|
61 2S -0.01229 0.00000 -0.02091 0.01837 0.00000
|
|
62 3S -0.02246 0.00000 -0.03607 0.02967 0.00000
|
|
63 4S -0.02613 0.00000 -0.02145 0.02112 0.00000
|
|
64 5PX 0.00000 -0.00002 0.00000 0.00000 0.00000
|
|
65 5PY 0.00009 0.00000 0.00017 -0.00022 0.00000
|
|
66 5PZ 0.00018 0.00000 -0.00024 0.00004 0.00000
|
|
67 6PX 0.00000 0.00018 0.00000 0.00000 0.00003
|
|
68 6PY 0.00047 0.00000 0.00012 -0.00065 0.00000
|
|
69 6PZ 0.00094 0.00000 -0.00070 -0.00016 0.00000
|
|
70 7PX 0.00000 0.00026 0.00000 0.00000 0.00004
|
|
71 7PY 0.00033 0.00000 0.00107 -0.00077 0.00000
|
|
72 7PZ 0.00210 0.00000 -0.00212 -0.00014 0.00000
|
|
73 8D 0 0.00004 0.00000 0.00002 -0.00004 0.00000
|
|
74 8D+1 0.00000 0.00002 0.00000 0.00000 0.00000
|
|
75 8D-1 0.00000 0.00000 -0.00004 0.00006 0.00000
|
|
76 8D+2 0.00004 0.00000 -0.00001 -0.00002 0.00000
|
|
77 8D-2 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
78 9D 0 0.00043 0.00000 -0.00011 -0.00013 0.00000
|
|
79 9D+1 0.00000 0.00013 0.00000 0.00000 0.00002
|
|
80 9D-1 -0.00030 0.00000 -0.00001 0.00019 0.00000
|
|
81 9D+2 -0.00001 0.00000 -0.00027 0.00020 0.00000
|
|
82 9D-2 0.00000 -0.00016 0.00000 0.00000 -0.00002
|
|
83 10F 0 0.00001 0.00000 0.00001 0.00001 0.00000
|
|
84 10F+1 0.00000 0.00002 0.00000 0.00000 0.00000
|
|
85 10F-1 -0.00004 0.00000 -0.00005 0.00005 0.00000
|
|
86 10F+2 -0.00001 0.00000 -0.00007 0.00006 0.00000
|
|
87 10F-2 0.00000 -0.00005 0.00000 0.00000 -0.00001
|
|
88 10F+3 0.00000 -0.00004 0.00000 0.00000 -0.00001
|
|
89 10F-3 -0.00001 0.00000 0.00005 -0.00005 0.00000
|
|
90 3 H 1S -0.00451 0.00000 0.00810 0.00701 0.00000
|
|
91 2S -0.01229 0.00000 0.02091 0.01837 0.00000
|
|
92 3S -0.02246 0.00000 0.03607 0.02967 0.00000
|
|
93 4S -0.02613 0.00000 0.02145 0.02112 0.00000
|
|
94 5PX 0.00000 -0.00002 0.00000 0.00000 0.00000
|
|
95 5PY -0.00009 0.00000 0.00017 0.00022 0.00000
|
|
96 5PZ 0.00018 0.00000 0.00024 0.00004 0.00000
|
|
97 6PX 0.00000 0.00018 0.00000 0.00000 0.00003
|
|
98 6PY -0.00047 0.00000 0.00012 0.00065 0.00000
|
|
99 6PZ 0.00094 0.00000 0.00070 -0.00016 0.00000
|
|
100 7PX 0.00000 0.00026 0.00000 0.00000 0.00004
|
|
101 7PY -0.00033 0.00000 0.00107 0.00077 0.00000
|
|
102 7PZ 0.00210 0.00000 0.00212 -0.00014 0.00000
|
|
103 8D 0 0.00004 0.00000 -0.00002 -0.00004 0.00000
|
|
104 8D+1 0.00000 0.00002 0.00000 0.00000 0.00000
|
|
105 8D-1 0.00000 0.00000 -0.00004 -0.00006 0.00000
|
|
106 8D+2 0.00004 0.00000 0.00001 -0.00002 0.00000
|
|
107 8D-2 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
108 9D 0 0.00043 0.00000 0.00011 -0.00013 0.00000
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101 7PY -0.00001 0.00000 0.00000 0.00000 0.00119
|
|
102 7PZ -0.00001 0.00000 0.00000 0.00000 0.00127
|
|
103 8D 0 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
104 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
105 8D-1 0.00000 0.00000 0.00000 0.00000 0.00005
|
|
106 8D+2 0.00000 0.00000 0.00000 0.00000 -0.00003
|
|
107 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 9D 0 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
109 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 9D-1 0.00000 0.00000 0.00000 0.00000 0.00014
|
|
111 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 10F+2 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
117 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
118 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
119 10F-3 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
91 92 93 94 95
|
|
91 2S 0.03246
|
|
92 3S 0.05723 0.10096
|
|
93 4S 0.03003 0.05315 0.03035
|
|
94 5PX 0.00000 0.00000 0.00000 0.00000
|
|
95 5PY 0.00035 0.00061 0.00031 0.00000 0.00000
|
|
96 5PZ 0.00035 0.00062 0.00029 0.00000 0.00000
|
|
97 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 6PY 0.00148 0.00259 0.00126 0.00000 0.00002
|
|
99 6PZ 0.00147 0.00258 0.00117 0.00000 0.00002
|
|
100 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
101 7PY 0.00310 0.00544 0.00261 0.00000 0.00004
|
|
102 7PZ 0.00331 0.00582 0.00265 0.00000 0.00004
|
|
103 8D 0 0.00004 0.00007 0.00003 0.00000 0.00000
|
|
104 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
105 8D-1 0.00012 0.00021 0.00011 0.00000 0.00000
|
|
106 8D+2 -0.00008 -0.00014 -0.00007 0.00000 0.00000
|
|
107 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 9D 0 0.00004 0.00007 0.00000 0.00000 0.00000
|
|
109 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 9D-1 0.00036 0.00064 0.00025 0.00000 0.00000
|
|
111 9D+2 0.00000 0.00001 0.00004 0.00000 0.00000
|
|
112 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 10F-1 -0.00001 -0.00002 -0.00002 0.00000 0.00000
|
|
116 10F+2 0.00002 0.00004 0.00003 0.00000 0.00000
|
|
117 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
118 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
119 10F-3 0.00002 0.00004 0.00002 0.00000 0.00000
|
|
96 97 98 99 100
|
|
96 5PZ 0.00000
|
|
97 6PX 0.00000 0.00000
|
|
98 6PY 0.00002 0.00000 0.00008
|
|
99 6PZ 0.00002 0.00000 0.00007 0.00009
|
|
100 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
101 7PY 0.00003 0.00000 0.00016 0.00015 0.00000
|
|
102 7PZ 0.00005 0.00000 0.00015 0.00020 0.00000
|
|
103 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
104 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
105 8D-1 0.00000 0.00000 0.00001 0.00001 0.00000
|
|
106 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
107 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 9D 0 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
109 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 9D-1 0.00000 0.00000 0.00002 0.00002 0.00000
|
|
111 9D+2 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
112 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
117 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
118 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
119 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
101 102 103 104 105
|
|
101 7PY 0.00034
|
|
102 7PZ 0.00033 0.00045
|
|
103 8D 0 0.00000 0.00001 0.00000
|
|
104 8D+1 0.00000 0.00000 0.00000 0.00000
|
|
105 8D-1 0.00001 0.00001 0.00000 0.00000 0.00000
|
|
106 8D+2 -0.00001 -0.00001 0.00000 0.00000 0.00000
|
|
107 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 9D 0 0.00000 0.00002 0.00000 0.00000 0.00000
|
|
109 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 9D-1 0.00004 0.00005 0.00000 0.00000 0.00000
|
|
111 9D+2 -0.00001 0.00000 0.00000 0.00000 0.00000
|
|
112 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
117 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
118 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
119 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
106 107 108 109 110
|
|
106 8D+2 0.00000
|
|
107 8D-2 0.00000 0.00000
|
|
108 9D 0 0.00000 0.00000 0.00000
|
|
109 9D+1 0.00000 0.00000 0.00000 0.00000
|
|
110 9D-1 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
111 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
117 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
118 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
119 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 112 113 114 115
|
|
111 9D+2 0.00000
|
|
112 9D-2 0.00000 0.00000
|
|
113 10F 0 0.00000 0.00000 0.00000
|
|
114 10F+1 0.00000 0.00000 0.00000 0.00000
|
|
115 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
117 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
118 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
119 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 117 118 119
|
|
116 10F+2 0.00000
|
|
117 10F-2 0.00000 0.00000
|
|
118 10F+3 0.00000 0.00000 0.00000
|
|
119 10F-3 0.00000 0.00000 0.00000 0.00000
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 Si 1S 1.07634
|
|
2 2S -0.15386 0.29491
|
|
3 3S 0.15845 -0.32078 0.39111
|
|
4 4S 0.00823 -0.02022 0.07359 0.06460
|
|
5 5S 0.03637 -0.07899 0.19482 0.13890 0.30473
|
|
6 6S 0.01565 -0.03473 0.09121 0.06838 0.15655
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PZ -0.00296 0.00781 -0.01578 -0.01652 -0.02848
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PZ -0.00017 0.00035 -0.00057 -0.00121 -0.00113
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00459 -0.00939 0.02427 0.01837 0.04891
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ 0.01068 -0.02241 0.05627 0.04152 0.10288
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00551 -0.01192 0.03025 0.02234 0.05364
|
|
22 12D 0 -0.00012 0.00020 -0.00051 -0.00041 -0.00135
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00062 -0.00122 0.00308 0.00229 0.00597
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 -0.00067 0.00118 -0.00197 -0.00099 -0.00278
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00072 -0.00107 0.00170 0.00081 0.00297
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00041 -0.00082 0.00097 0.00013 -0.00005
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 -0.00051 0.00102 -0.00139 -0.00036 -0.00018
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 -0.00021 0.00040 -0.00101 -0.00075 -0.00197
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15F+2 -0.00014 0.00009 0.00020 0.00036 0.00060
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00000 -0.00007 0.00015 0.00008 -0.00001
|
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+2 0.00011 -0.00046 0.00120 0.00085 0.00153
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 17G 0 0.00000 0.00008 -0.00026 -0.00020 -0.00034
|
|
52 17G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 17G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 17G+2 0.00003 0.00007 -0.00032 -0.00031 -0.00058
|
|
55 17G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 17G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 17G+4 -0.00001 -0.00002 0.00009 0.00008 0.00016
|
|
59 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 2 H 1S 0.00110 -0.00234 0.00575 0.00396 0.00692
|
|
61 2S 0.00275 -0.00576 0.01419 0.00978 0.01687
|
|
62 3S 0.00568 -0.01061 0.02466 0.01626 0.02772
|
|
63 4S -0.00019 0.00086 -0.00348 -0.00348 -0.01189
|
|
64 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 5PY -0.00003 0.00011 -0.00027 -0.00018 -0.00034
|
|
66 5PZ 0.00006 -0.00017 0.00041 0.00029 0.00060
|
|
67 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 6PY -0.00032 0.00052 -0.00132 -0.00094 -0.00176
|
|
69 6PZ 0.00041 -0.00072 0.00186 0.00136 0.00286
|
|
70 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 7PY -0.00099 0.00164 -0.00347 -0.00215 -0.00420
|
|
72 7PZ 0.00113 -0.00197 0.00451 0.00301 0.00638
|
|
73 8D 0 0.00000 -0.00001 0.00004 0.00003 0.00007
|
|
74 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 8D-1 0.00001 0.00000 -0.00004 -0.00005 -0.00010
|
|
76 8D+2 0.00001 -0.00002 0.00000 -0.00002 -0.00003
|
|
77 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 9D 0 0.00006 -0.00008 0.00024 0.00020 0.00047
|
|
79 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 9D-1 -0.00022 0.00028 -0.00071 -0.00051 -0.00107
|
|
81 9D+2 -0.00012 0.00016 -0.00033 -0.00020 -0.00040
|
|
82 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 10F 0 0.00000 -0.00001 0.00000 -0.00001 -0.00002
|
|
84 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 10F-1 0.00001 -0.00004 0.00002 -0.00003 -0.00005
|
|
86 10F+2 0.00001 -0.00004 0.00001 -0.00003 -0.00006
|
|
87 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 10F-3 0.00000 0.00001 -0.00001 0.00001 0.00002
|
|
90 3 H 1S 0.00110 -0.00234 0.00575 0.00396 0.00692
|
|
91 2S 0.00275 -0.00576 0.01419 0.00978 0.01687
|
|
92 3S 0.00568 -0.01061 0.02466 0.01626 0.02772
|
|
93 4S -0.00019 0.00086 -0.00348 -0.00348 -0.01189
|
|
94 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 5PY 0.00003 -0.00011 0.00027 0.00018 0.00034
|
|
96 5PZ 0.00006 -0.00017 0.00041 0.00029 0.00060
|
|
97 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 6PY 0.00032 -0.00052 0.00132 0.00094 0.00176
|
|
99 6PZ 0.00041 -0.00072 0.00186 0.00136 0.00286
|
|
100 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
101 7PY 0.00099 -0.00164 0.00347 0.00215 0.00420
|
|
102 7PZ 0.00113 -0.00197 0.00451 0.00301 0.00638
|
|
103 8D 0 0.00000 -0.00001 0.00004 0.00003 0.00007
|
|
104 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
105 8D-1 -0.00001 0.00000 0.00004 0.00005 0.00010
|
|
106 8D+2 0.00001 -0.00002 0.00000 -0.00002 -0.00003
|
|
107 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 9D 0 0.00006 -0.00008 0.00024 0.00020 0.00047
|
|
109 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 9D-1 0.00022 -0.00028 0.00071 0.00051 0.00107
|
|
111 9D+2 -0.00012 0.00016 -0.00033 -0.00020 -0.00040
|
|
112 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 10F 0 0.00000 -0.00001 0.00000 -0.00001 -0.00002
|
|
114 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 10F-1 -0.00001 0.00004 -0.00002 0.00003 0.00005
|
|
116 10F+2 0.00001 -0.00004 0.00001 -0.00003 -0.00006
|
|
117 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
118 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
119 10F-3 0.00000 -0.00001 0.00001 -0.00001 -0.00002
|
|
6 7 8 9 10
|
|
6 6S 0.11272
|
|
7 7PX 0.00000 1.13812
|
|
8 7PY 0.00000 0.00000 1.16367
|
|
9 7PZ -0.04978 0.00000 0.00000 1.17288
|
|
10 8PX 0.00000 0.16240 0.00000 0.00000 0.02317
|
|
11 8PY 0.00000 0.00000 0.16252 0.00000 0.00000
|
|
12 8PZ -0.00360 0.00000 0.00000 0.16229 0.00000
|
|
13 9PX 0.00000 0.02333 0.00000 0.00000 0.00333
|
|
14 9PY 0.00000 0.00000 -0.01018 0.00000 0.00000
|
|
15 9PZ 0.06375 0.00000 0.00000 -0.02362 0.00000
|
|
16 10PX 0.00000 -0.00301 0.00000 0.00000 -0.00043
|
|
17 10PY 0.00000 0.00000 -0.04352 0.00000 0.00000
|
|
18 10PZ 0.10758 0.00000 0.00000 -0.07037 0.00000
|
|
19 11PX 0.00000 0.00094 0.00000 0.00000 0.00013
|
|
20 11PY 0.00000 0.00000 -0.00750 0.00000 0.00000
|
|
21 11PZ 0.04905 0.00000 0.00000 -0.02662 0.00000
|
|
22 12D 0 -0.00283 0.00000 0.00000 0.00238 0.00000
|
|
23 12D+1 0.00000 -0.00020 0.00000 0.00000 -0.00003
|
|
24 12D-1 0.00000 0.00000 0.00718 0.00000 0.00000
|
|
25 12D+2 0.00741 0.00000 0.00000 -0.00532 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 -0.00402 0.00000 0.00000 0.00491 0.00000
|
|
28 13D+1 0.00000 0.00141 0.00000 0.00000 0.00020
|
|
29 13D-1 0.00000 0.00000 0.01163 0.00000 0.00000
|
|
30 13D+2 0.00664 0.00000 0.00000 -0.00577 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 -0.00189 0.00000 0.00000 0.00011 0.00000
|
|
33 14D+1 0.00000 -0.00163 0.00000 0.00000 -0.00023
|
|
34 14D-1 0.00000 0.00000 0.00550 0.00000 0.00000
|
|
35 14D+2 0.00316 0.00000 0.00000 -0.00350 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 -0.00252 0.00000 0.00000 0.00188 0.00000
|
|
38 15F+1 0.00000 0.00024 0.00000 0.00000 0.00003
|
|
39 15F-1 0.00000 0.00000 -0.00113 0.00000 0.00000
|
|
40 15F+2 -0.00034 0.00000 0.00000 0.00080 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 -0.00017 0.00000 0.00000 -0.00002
|
|
43 15F-3 0.00000 0.00000 -0.00035 0.00000 0.00000
|
|
44 16F 0 -0.00086 0.00000 0.00000 0.00020 0.00000
|
|
45 16F+1 0.00000 -0.00072 0.00000 0.00000 -0.00010
|
|
46 16F-1 0.00000 0.00000 -0.00217 0.00000 0.00000
|
|
47 16F+2 -0.00078 0.00000 0.00000 0.00203 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00065 0.00000 0.00000 0.00009
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110 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
117 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
118 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
119 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 82 83 84 85
|
|
81 9D+2 0.00000
|
|
82 9D-2 0.00000 0.00000
|
|
83 10F 0 0.00000 0.00000 0.00000
|
|
84 10F+1 0.00000 0.00000 0.00000 0.00000
|
|
85 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 3 H 1S -0.00012 0.00000 -0.00001 0.00000 0.00000
|
|
91 2S -0.00030 0.00000 -0.00003 0.00000 0.00000
|
|
92 3S -0.00053 0.00000 -0.00005 0.00000 0.00000
|
|
93 4S -0.00026 0.00000 -0.00003 0.00000 0.00001
|
|
94 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
97 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 6PY -0.00002 0.00000 0.00000 0.00000 0.00000
|
|
99 6PZ -0.00002 0.00000 0.00000 0.00000 0.00000
|
|
100 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
101 7PY -0.00003 0.00000 0.00000 0.00000 0.00000
|
|
102 7PZ -0.00003 0.00000 0.00000 0.00000 0.00000
|
|
103 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
104 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
105 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
106 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
107 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
117 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
118 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
119 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 87 88 89 90
|
|
86 10F+2 0.00000
|
|
87 10F-2 0.00000 0.00000
|
|
88 10F+3 0.00000 0.00000 0.00000
|
|
89 10F-3 0.00000 0.00000 0.00000 0.00000
|
|
90 3 H 1S -0.00002 0.00000 0.00000 0.00002 0.00477
|
|
91 2S -0.00006 0.00000 0.00000 0.00004 0.01244
|
|
92 3S -0.00010 0.00000 0.00000 0.00008 0.02194
|
|
93 4S -0.00005 0.00000 0.00000 0.00004 0.01147
|
|
94 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 5PY 0.00000 0.00000 0.00000 0.00000 0.00013
|
|
96 5PZ 0.00000 0.00000 0.00000 0.00000 0.00013
|
|
97 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 6PY 0.00000 0.00000 0.00000 0.00000 0.00057
|
|
99 6PZ 0.00000 0.00000 0.00000 0.00000 0.00056
|
|
100 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
101 7PY -0.00001 0.00000 0.00000 0.00000 0.00119
|
|
102 7PZ -0.00001 0.00000 0.00000 0.00000 0.00127
|
|
103 8D 0 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
104 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
105 8D-1 0.00000 0.00000 0.00000 0.00000 0.00005
|
|
106 8D+2 0.00000 0.00000 0.00000 0.00000 -0.00003
|
|
107 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 9D 0 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
109 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 9D-1 0.00000 0.00000 0.00000 0.00000 0.00014
|
|
111 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 10F+2 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
117 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
118 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
119 10F-3 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
91 92 93 94 95
|
|
91 2S 0.03246
|
|
92 3S 0.05723 0.10096
|
|
93 4S 0.03003 0.05315 0.03035
|
|
94 5PX 0.00000 0.00000 0.00000 0.00000
|
|
95 5PY 0.00035 0.00061 0.00031 0.00000 0.00000
|
|
96 5PZ 0.00035 0.00062 0.00029 0.00000 0.00000
|
|
97 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 6PY 0.00148 0.00259 0.00126 0.00000 0.00002
|
|
99 6PZ 0.00147 0.00258 0.00117 0.00000 0.00002
|
|
100 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
101 7PY 0.00310 0.00544 0.00261 0.00000 0.00004
|
|
102 7PZ 0.00331 0.00582 0.00265 0.00000 0.00004
|
|
103 8D 0 0.00004 0.00007 0.00003 0.00000 0.00000
|
|
104 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
105 8D-1 0.00012 0.00021 0.00011 0.00000 0.00000
|
|
106 8D+2 -0.00008 -0.00014 -0.00007 0.00000 0.00000
|
|
107 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 9D 0 0.00004 0.00007 0.00000 0.00000 0.00000
|
|
109 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 9D-1 0.00036 0.00064 0.00025 0.00000 0.00000
|
|
111 9D+2 0.00000 0.00001 0.00004 0.00000 0.00000
|
|
112 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 10F-1 -0.00001 -0.00002 -0.00002 0.00000 0.00000
|
|
116 10F+2 0.00002 0.00004 0.00003 0.00000 0.00000
|
|
117 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
118 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
119 10F-3 0.00002 0.00004 0.00002 0.00000 0.00000
|
|
96 97 98 99 100
|
|
96 5PZ 0.00000
|
|
97 6PX 0.00000 0.00000
|
|
98 6PY 0.00002 0.00000 0.00008
|
|
99 6PZ 0.00002 0.00000 0.00007 0.00009
|
|
100 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
101 7PY 0.00003 0.00000 0.00016 0.00015 0.00000
|
|
102 7PZ 0.00005 0.00000 0.00015 0.00020 0.00000
|
|
103 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
104 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
105 8D-1 0.00000 0.00000 0.00001 0.00001 0.00000
|
|
106 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
107 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 9D 0 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
109 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 9D-1 0.00000 0.00000 0.00002 0.00002 0.00000
|
|
111 9D+2 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
112 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
117 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
118 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
119 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
101 102 103 104 105
|
|
101 7PY 0.00034
|
|
102 7PZ 0.00033 0.00045
|
|
103 8D 0 0.00000 0.00001 0.00000
|
|
104 8D+1 0.00000 0.00000 0.00000 0.00000
|
|
105 8D-1 0.00001 0.00001 0.00000 0.00000 0.00000
|
|
106 8D+2 -0.00001 -0.00001 0.00000 0.00000 0.00000
|
|
107 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 9D 0 0.00000 0.00002 0.00000 0.00000 0.00000
|
|
109 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 9D-1 0.00004 0.00005 0.00000 0.00000 0.00000
|
|
111 9D+2 -0.00001 0.00000 0.00000 0.00000 0.00000
|
|
112 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
117 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
118 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
119 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
106 107 108 109 110
|
|
106 8D+2 0.00000
|
|
107 8D-2 0.00000 0.00000
|
|
108 9D 0 0.00000 0.00000 0.00000
|
|
109 9D+1 0.00000 0.00000 0.00000 0.00000
|
|
110 9D-1 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
111 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
117 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
118 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
119 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 112 113 114 115
|
|
111 9D+2 0.00000
|
|
112 9D-2 0.00000 0.00000
|
|
113 10F 0 0.00000 0.00000 0.00000
|
|
114 10F+1 0.00000 0.00000 0.00000 0.00000
|
|
115 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
117 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
118 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
119 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 117 118 119
|
|
116 10F+2 0.00000
|
|
117 10F-2 0.00000 0.00000
|
|
118 10F+3 0.00000 0.00000 0.00000
|
|
119 10F-3 0.00000 0.00000 0.00000 0.00000
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 Si 1S 2.15269
|
|
2 2S -0.07215 0.58981
|
|
3 3S -0.08789 0.58505 0.78221
|
|
4 4S 0.00159 -0.01942 -0.10460 0.12921
|
|
5 5S 0.00405 -0.04711 -0.18723 0.25054 0.60945
|
|
6 6S 0.00091 -0.01125 -0.05012 0.08720 0.27223
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 17G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 17G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 17G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 17G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 17G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 17G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 17G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 2 H 1S 0.00000 0.00000 -0.00001 0.00026 0.00106
|
|
61 2S 0.00000 -0.00004 -0.00040 0.00222 0.00699
|
|
62 3S 0.00010 -0.00115 -0.00489 0.00913 0.02290
|
|
63 4S -0.00001 0.00016 0.00111 -0.00274 -0.01354
|
|
64 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 5PY 0.00000 0.00000 0.00000 0.00001 0.00003
|
|
66 5PZ 0.00000 0.00000 0.00000 0.00002 0.00005
|
|
67 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 6PY 0.00000 -0.00001 -0.00008 0.00023 0.00045
|
|
69 6PZ 0.00000 -0.00001 -0.00010 0.00033 0.00071
|
|
70 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 7PY 0.00003 -0.00031 -0.00111 0.00137 0.00267
|
|
72 7PZ 0.00004 -0.00036 -0.00140 0.00188 0.00396
|
|
73 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 9D 0 0.00000 0.00000 -0.00001 0.00002 0.00003
|
|
79 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 9D-1 0.00000 -0.00003 -0.00015 0.00019 0.00023
|
|
81 9D+2 0.00000 -0.00001 -0.00004 0.00004 0.00004
|
|
82 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 3 H 1S 0.00000 0.00000 -0.00001 0.00026 0.00106
|
|
91 2S 0.00000 -0.00004 -0.00040 0.00222 0.00699
|
|
92 3S 0.00010 -0.00115 -0.00489 0.00913 0.02290
|
|
93 4S -0.00001 0.00016 0.00111 -0.00274 -0.01354
|
|
94 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 5PY 0.00000 0.00000 0.00000 0.00001 0.00003
|
|
96 5PZ 0.00000 0.00000 0.00000 0.00002 0.00005
|
|
97 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 6PY 0.00000 -0.00001 -0.00008 0.00023 0.00045
|
|
99 6PZ 0.00000 -0.00001 -0.00010 0.00033 0.00071
|
|
100 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
101 7PY 0.00003 -0.00031 -0.00111 0.00137 0.00267
|
|
102 7PZ 0.00004 -0.00036 -0.00140 0.00188 0.00396
|
|
103 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
104 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
105 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
106 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
107 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 9D 0 0.00000 0.00000 -0.00001 0.00002 0.00003
|
|
109 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 9D-1 0.00000 -0.00003 -0.00015 0.00019 0.00023
|
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103 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
104 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
105 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
106 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
107 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
117 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
118 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
119 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 82 83 84 85
|
|
81 9D+2 0.00001
|
|
82 9D-2 0.00000 0.00000
|
|
83 10F 0 0.00000 0.00000 0.00000
|
|
84 10F+1 0.00000 0.00000 0.00000 0.00000
|
|
85 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 2S 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
92 3S 0.00007 0.00000 0.00000 0.00000 0.00000
|
|
93 4S 0.00002 0.00000 0.00000 0.00000 0.00000
|
|
94 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
97 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
101 7PY 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
102 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
103 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
104 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
105 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
106 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
107 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
117 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
118 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
119 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 87 88 89 90
|
|
86 10F+2 0.00000
|
|
87 10F-2 0.00000 0.00000
|
|
88 10F+3 0.00000 0.00000 0.00000
|
|
89 10F-3 0.00000 0.00000 0.00000 0.00000
|
|
90 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00954
|
|
91 2S 0.00000 0.00000 0.00000 0.00000 0.01772
|
|
92 3S 0.00000 0.00000 0.00000 0.00000 0.01684
|
|
93 4S 0.00000 0.00000 0.00000 0.00000 0.00432
|
|
94 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
97 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
101 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
102 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
103 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
104 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
105 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
106 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
107 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
117 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
118 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
119 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 92 93 94 95
|
|
91 2S 0.06491
|
|
92 3S 0.09122 0.20193
|
|
93 4S 0.02815 0.08707 0.06070
|
|
94 5PX 0.00000 0.00000 0.00000 0.00000
|
|
95 5PY 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
96 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
97 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 6PY 0.00000 0.00000 0.00000 0.00000 0.00003
|
|
99 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
101 7PY 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
102 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
103 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
104 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
105 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
106 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
107 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
117 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
118 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
119 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 97 98 99 100
|
|
96 5PZ 0.00001
|
|
97 6PX 0.00000 0.00000
|
|
98 6PY 0.00000 0.00000 0.00016
|
|
99 6PZ 0.00003 0.00000 0.00000 0.00018
|
|
100 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
101 7PY 0.00000 0.00000 0.00024 0.00000 0.00000
|
|
102 7PZ 0.00003 0.00000 0.00000 0.00028 0.00000
|
|
103 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
104 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
105 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
106 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
107 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
117 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
118 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
119 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
101 102 103 104 105
|
|
101 7PY 0.00068
|
|
102 7PZ 0.00000 0.00089
|
|
103 8D 0 0.00000 0.00000 0.00000
|
|
104 8D+1 0.00000 0.00000 0.00000 0.00000
|
|
105 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
106 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
107 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
117 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
118 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
119 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
106 107 108 109 110
|
|
106 8D+2 0.00000
|
|
107 8D-2 0.00000 0.00000
|
|
108 9D 0 0.00000 0.00000 0.00001
|
|
109 9D+1 0.00000 0.00000 0.00000 0.00000
|
|
110 9D-1 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
111 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
117 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
118 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
119 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 112 113 114 115
|
|
111 9D+2 0.00001
|
|
112 9D-2 0.00000 0.00000
|
|
113 10F 0 0.00000 0.00000 0.00000
|
|
114 10F+1 0.00000 0.00000 0.00000 0.00000
|
|
115 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
117 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
118 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
119 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 117 118 119
|
|
116 10F+2 0.00000
|
|
117 10F-2 0.00000 0.00000
|
|
118 10F+3 0.00000 0.00000 0.00000
|
|
119 10F-3 0.00000 0.00000 0.00000 0.00000
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 Si 1S 1.99954 0.99977 0.99977 0.00000
|
|
2 2S 1.02139 0.51070 0.51070 0.00000
|
|
3 3S 0.92327 0.46164 0.46164 0.00000
|
|
4 4S 0.37046 0.18523 0.18523 0.00000
|
|
5 5S 0.95312 0.47656 0.47656 0.00000
|
|
6 6S 0.39609 0.19805 0.19805 0.00000
|
|
7 7PX 2.11145 1.05572 1.05572 0.00000
|
|
8 7PY 2.12974 1.06487 1.06487 0.00000
|
|
9 7PZ 2.13593 1.06797 1.06797 0.00000
|
|
10 8PX -0.12751 -0.06376 -0.06376 0.00000
|
|
11 8PY -0.13546 -0.06773 -0.06773 0.00000
|
|
12 8PZ -0.13706 -0.06853 -0.06853 0.00000
|
|
13 9PX 0.01681 0.00840 0.00840 0.00000
|
|
14 9PY 0.24546 0.12273 0.12273 0.00000
|
|
15 9PZ 0.32674 0.16337 0.16337 0.00000
|
|
16 10PX -0.00091 -0.00046 -0.00046 0.00000
|
|
17 10PY 0.39530 0.19765 0.19765 0.00000
|
|
18 10PZ 0.63113 0.31556 0.31556 0.00000
|
|
19 11PX 0.00010 0.00005 0.00005 0.00000
|
|
20 11PY 0.06673 0.03337 0.03337 0.00000
|
|
21 11PZ 0.21741 0.10870 0.10870 0.00000
|
|
22 12D 0 0.00273 0.00137 0.00137 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.03819 0.01909 0.01909 0.00000
|
|
25 12D+2 0.00970 0.00485 0.00485 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00307 0.00153 0.00153 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.05151 0.02575 0.02575 0.00000
|
|
30 13D+2 0.01074 0.00537 0.00537 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00113 0.00056 0.00056 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.01746 0.00873 0.00873 0.00000
|
|
35 14D+2 0.00348 0.00174 0.00174 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00087 0.00044 0.00044 0.00000
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00200 0.00100 0.00100 0.00000
|
|
40 15F+2 0.00144 0.00072 0.00072 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 -0.00033 -0.00016 -0.00016 0.00000
|
|
44 16F 0 0.00033 0.00017 0.00017 0.00000
|
|
45 16F+1 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-1 0.00239 0.00120 0.00120 0.00000
|
|
47 16F+2 0.00209 0.00104 0.00104 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00033 0.00017 0.00017 0.00000
|
|
51 17G 0 0.00032 0.00016 0.00016 0.00000
|
|
52 17G+1 0.00000 0.00000 0.00000 0.00000
|
|
53 17G-1 0.00003 0.00001 0.00001 0.00000
|
|
54 17G+2 0.00045 0.00023 0.00023 0.00000
|
|
55 17G-2 0.00000 0.00000 0.00000 0.00000
|
|
56 17G+3 0.00000 0.00000 0.00000 0.00000
|
|
57 17G-3 0.00015 0.00007 0.00007 0.00000
|
|
58 17G+4 0.00001 0.00001 0.00001 0.00000
|
|
59 17G-4 0.00000 0.00000 0.00000 0.00000
|
|
60 2 H 1S 0.06088 0.03044 0.03044 0.00000
|
|
61 2S 0.27923 0.13961 0.13961 0.00000
|
|
62 3S 0.58192 0.29096 0.29096 0.00000
|
|
63 4S 0.20809 0.10405 0.10405 0.00000
|
|
64 5PX 0.00000 0.00000 0.00000 0.00000
|
|
65 5PY 0.00023 0.00012 0.00012 0.00000
|
|
66 5PZ 0.00028 0.00014 0.00014 0.00000
|
|
67 6PX 0.00000 0.00000 0.00000 0.00000
|
|
68 6PY 0.00263 0.00132 0.00132 0.00000
|
|
69 6PZ 0.00299 0.00150 0.00150 0.00000
|
|
70 7PX 0.00002 0.00001 0.00001 0.00000
|
|
71 7PY 0.00761 0.00380 0.00380 0.00000
|
|
72 7PZ 0.01102 0.00551 0.00551 0.00000
|
|
73 8D 0 0.00001 0.00001 0.00001 0.00000
|
|
74 8D+1 0.00000 0.00000 0.00000 0.00000
|
|
75 8D-1 0.00004 0.00002 0.00002 0.00000
|
|
76 8D+2 0.00001 0.00001 0.00001 0.00000
|
|
77 8D-2 0.00000 0.00000 0.00000 0.00000
|
|
78 9D 0 0.00035 0.00017 0.00017 0.00000
|
|
79 9D+1 0.00001 0.00000 0.00000 0.00000
|
|
80 9D-1 0.00045 0.00022 0.00022 0.00000
|
|
81 9D+2 0.00030 0.00015 0.00015 0.00000
|
|
82 9D-2 0.00001 0.00000 0.00000 0.00000
|
|
83 10F 0 0.00000 0.00000 0.00000 0.00000
|
|
84 10F+1 0.00000 0.00000 0.00000 0.00000
|
|
85 10F-1 0.00001 0.00000 0.00000 0.00000
|
|
86 10F+2 0.00001 0.00000 0.00000 0.00000
|
|
87 10F-2 0.00000 0.00000 0.00000 0.00000
|
|
88 10F+3 0.00000 0.00000 0.00000 0.00000
|
|
89 10F-3 0.00001 0.00000 0.00000 0.00000
|
|
90 3 H 1S 0.06088 0.03044 0.03044 0.00000
|
|
91 2S 0.27923 0.13961 0.13961 0.00000
|
|
92 3S 0.58192 0.29096 0.29096 0.00000
|
|
93 4S 0.20809 0.10405 0.10405 0.00000
|
|
94 5PX 0.00000 0.00000 0.00000 0.00000
|
|
95 5PY 0.00023 0.00012 0.00012 0.00000
|
|
96 5PZ 0.00028 0.00014 0.00014 0.00000
|
|
97 6PX 0.00000 0.00000 0.00000 0.00000
|
|
98 6PY 0.00263 0.00132 0.00132 0.00000
|
|
99 6PZ 0.00299 0.00150 0.00150 0.00000
|
|
100 7PX 0.00002 0.00001 0.00001 0.00000
|
|
101 7PY 0.00761 0.00380 0.00380 0.00000
|
|
102 7PZ 0.01102 0.00551 0.00551 0.00000
|
|
103 8D 0 0.00001 0.00001 0.00001 0.00000
|
|
104 8D+1 0.00000 0.00000 0.00000 0.00000
|
|
105 8D-1 0.00004 0.00002 0.00002 0.00000
|
|
106 8D+2 0.00001 0.00001 0.00001 0.00000
|
|
107 8D-2 0.00000 0.00000 0.00000 0.00000
|
|
108 9D 0 0.00035 0.00017 0.00017 0.00000
|
|
109 9D+1 0.00001 0.00000 0.00000 0.00000
|
|
110 9D-1 0.00045 0.00022 0.00022 0.00000
|
|
111 9D+2 0.00030 0.00015 0.00015 0.00000
|
|
112 9D-2 0.00001 0.00000 0.00000 0.00000
|
|
113 10F 0 0.00000 0.00000 0.00000 0.00000
|
|
114 10F+1 0.00000 0.00000 0.00000 0.00000
|
|
115 10F-1 0.00001 0.00000 0.00000 0.00000
|
|
116 10F+2 0.00001 0.00000 0.00000 0.00000
|
|
117 10F-2 0.00000 0.00000 0.00000 0.00000
|
|
118 10F+3 0.00000 0.00000 0.00000 0.00000
|
|
119 10F-3 0.00001 0.00000 0.00000 0.00000
|
|
Condensed to atoms (all electrons):
|
|
1 2 3
|
|
1 Si 12.999313 0.344248 0.344248
|
|
2 H 0.344248 0.830927 -0.019079
|
|
3 H 0.344248 -0.019079 0.830927
|
|
Atomic-Atomic Spin Densities.
|
|
1 2 3
|
|
1 Si 0.000000 0.000000 0.000000
|
|
2 H 0.000000 0.000000 0.000000
|
|
3 H 0.000000 0.000000 0.000000
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 Si 0.312191 0.000000
|
|
2 H -0.156096 0.000000
|
|
3 H -0.156096 0.000000
|
|
Sum of Mulliken charges = 0.00000 0.00000
|
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
|
1 2
|
|
1 Si 0.000000 0.000000
|
|
Electronic spatial extent (au): <R**2>= 50.8856
|
|
Charge= 0.0000 electrons
|
|
Dipole moment (field-independent basis, Debye):
|
|
X= 0.0000 Y= 0.0000 Z= -0.2292 Tot= 0.2292
|
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -12.3338 YY= -16.3839 ZZ= -18.7307
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= 3.4823 YY= -0.5677 ZZ= -2.9146
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
|
XXX= 0.0000 YYY= 0.0000 ZZZ= -1.7441 XYY= 0.0000
|
|
XXY= 0.0000 XXZ= -0.6700 XZZ= 0.0000 YZZ= 0.0000
|
|
YYZ= 1.3170 XYZ= 0.0000
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|
XXXX= -16.9822 YYYY= -43.7917 ZZZZ= -52.1990 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -10.0786 XXZZ= -11.6342 YYZZ= -16.0083
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 9.954547620303D+00 E-N=-7.116783126247D+02 KE= 2.900212084240D+02
|
|
Symmetry A1 KE= 2.396464087609D+02
|
|
Symmetry A2 KE=-7.015927350237D-25
|
|
Symmetry B1 KE= 2.435183631793D+01
|
|
Symmetry B2 KE= 2.602296334525D+01
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 (A1)--O -68.800584 92.243156
|
|
2 (A1)--O -6.146142 13.253581
|
|
3 (B1)--O -4.249527 12.175918
|
|
4 (B2)--O -4.247505 12.205098
|
|
5 (A1)--O -4.246709 12.217404
|
|
6 (A1)--O -0.673207 1.083783
|
|
7 (B2)--O -0.456440 0.806384
|
|
8 (A1)--O -0.339590 1.025280
|
|
9 (B1)--V 0.002314 0.577237
|
|
10 (B2)--V 0.116283 0.306726
|
|
11 (A1)--V 0.147865 0.455032
|
|
12 (A1)--V 0.183050 0.400031
|
|
13 (B2)--V 0.213066 0.592008
|
|
14 (B1)--V 0.231684 0.741423
|
|
15 (A1)--V 0.239780 0.560582
|
|
16 (A1)--V 0.268420 0.430006
|
|
17 (A2)--V 0.272105 0.427091
|
|
18 (B1)--V 0.274648 0.428748
|
|
19 (B2)--V 0.327667 0.576764
|
|
20 (A1)--V 0.375240 0.620608
|
|
21 (A1)--V 0.505583 1.083285
|
|
22 (B2)--V 0.519352 0.771052
|
|
23 (A2)--V 0.699523 0.853164
|
|
24 (B1)--V 0.720795 0.875694
|
|
25 (A1)--V 0.732712 0.924073
|
|
26 (B2)--V 0.734960 0.885432
|
|
27 (A1)--V 0.775997 1.296992
|
|
28 (B2)--V 0.776198 1.284978
|
|
29 (B1)--V 0.790894 0.905566
|
|
30 (A1)--V 0.830858 1.185832
|
|
31 (A2)--V 0.834277 1.281712
|
|
32 (B1)--V 0.836460 1.272194
|
|
33 (B2)--V 0.898147 1.415211
|
|
34 (A1)--V 0.902617 1.355584
|
|
35 (B1)--V 0.987654 2.570437
|
|
36 (A1)--V 0.992455 1.879706
|
|
37 (B2)--V 1.007110 1.185718
|
|
38 (A2)--V 1.067548 1.195847
|
|
39 (B1)--V 1.071170 1.698014
|
|
40 (B2)--V 1.113290 1.766354
|
|
41 (A1)--V 1.178902 1.392063
|
|
42 (A1)--V 1.221236 3.069030
|
|
43 (A1)--V 1.374924 2.584594
|
|
44 (B2)--V 1.429049 2.433363
|
|
45 (B2)--V 1.780990 2.303262
|
|
46 (A1)--V 1.818476 2.542023
|
|
47 (A1)--V 2.005067 2.250111
|
|
48 (A2)--V 2.013811 2.272153
|
|
49 (B1)--V 2.066473 2.340083
|
|
50 (A2)--V 2.070519 2.518035
|
|
51 (B2)--V 2.085064 2.538208
|
|
52 (B1)--V 2.108742 2.604270
|
|
53 (A1)--V 2.154789 2.636394
|
|
54 (A2)--V 2.207479 3.425363
|
|
55 (B1)--V 2.215362 3.435815
|
|
56 (B2)--V 2.220141 2.681084
|
|
57 (A1)--V 2.228201 3.230472
|
|
58 (B1)--V 2.272398 2.861691
|
|
59 (A1)--V 2.280745 2.939742
|
|
60 (B2)--V 2.334932 2.895518
|
|
61 (A1)--V 2.338323 3.313139
|
|
62 (A1)--V 2.389603 3.041786
|
|
63 (B1)--V 2.409885 2.851563
|
|
64 (A2)--V 2.433289 2.865184
|
|
65 (B2)--V 2.438439 2.834680
|
|
66 (B2)--V 2.541854 3.528894
|
|
67 (A2)--V 2.592270 2.840623
|
|
68 (A1)--V 2.608763 3.282426
|
|
69 (B2)--V 2.625551 3.167510
|
|
70 (B1)--V 2.712153 2.957356
|
|
71 (A1)--V 2.749454 3.044871
|
|
72 (A2)--V 2.788579 3.021388
|
|
73 (B1)--V 2.824676 3.051716
|
|
74 (A1)--V 2.843361 3.127562
|
|
75 (B2)--V 2.905761 3.122166
|
|
76 (A1)--V 3.164982 4.253463
|
|
77 (B2)--V 3.186622 4.068842
|
|
78 (B1)--V 3.329254 3.846541
|
|
79 (A2)--V 3.492604 3.867250
|
|
80 (A1)--V 3.524241 4.748952
|
|
81 (B2)--V 3.545458 4.468359
|
|
82 (A1)--V 3.634585 4.088018
|
|
83 (B2)--V 3.672377 4.377480
|
|
84 (B1)--V 5.191172 7.401818
|
|
85 (A2)--V 6.105328 6.313442
|
|
86 (B1)--V 6.120998 6.324203
|
|
87 (B2)--V 6.122380 6.330090
|
|
88 (A1)--V 6.163765 6.372091
|
|
89 (B2)--V 6.242790 6.516053
|
|
90 (A2)--V 6.322383 6.564737
|
|
91 (A1)--V 6.423128 6.968945
|
|
92 (B1)--V 6.510577 6.776354
|
|
93 (A1)--V 6.587120 7.246197
|
|
94 (B2)--V 6.615276 7.302720
|
|
95 (A2)--V 6.698128 7.070699
|
|
96 (B1)--V 6.712502 7.193695
|
|
97 (B2)--V 6.715321 7.337274
|
|
98 (A1)--V 6.760382 8.218306
|
|
99 (A1)--V 7.084147 8.907176
|
|
100 (B2)--V 7.249618 9.172930
|
|
101 (A1)--V 7.779177 10.119432
|
|
102 (B2)--V 7.881755 9.507510
|
|
103 (A2)--V 8.151396 8.943649
|
|
104 (B1)--V 8.152415 8.952798
|
|
105 (B2)--V 8.157065 8.920052
|
|
106 (A1)--V 8.220225 9.170523
|
|
107 (A1)--V 8.306507 10.760304
|
|
108 (A2)--V 8.318268 8.770398
|
|
109 (A1)--V 8.437805 9.367241
|
|
110 (B1)--V 8.441652 8.891719
|
|
111 (B2)--V 8.465008 8.959150
|
|
112 (A2)--V 8.875807 9.347745
|
|
113 (B2)--V 8.884244 9.375203
|
|
114 (B1)--V 8.929131 9.440402
|
|
115 (A1)--V 9.085731 9.664603
|
|
116 (B2)--V 9.232788 10.093393
|
|
117 (A1)--V 9.237101 10.140510
|
|
118 (B2)--V 10.081114 12.857192
|
|
119 (A1)--V 11.931494 18.090623
|
|
Total kinetic energy from orbitals= 2.900212084240D+02
|
|
Isotropic Fermi Contact Couplings
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
|
1 Si(29) 0.00000 0.00000 0.00000 0.00000
|
|
2 H(1) 0.00000 0.00000 0.00000 0.00000
|
|
3 H(1) 0.00000 0.00000 0.00000 0.00000
|
|
--------------------------------------------------------
|
|
Center ---- Spin Dipole Couplings ----
|
|
3XX-RR 3YY-RR 3ZZ-RR
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
2 Atom 0.000000 0.000000 0.000000
|
|
3 Atom 0.000000 0.000000 0.000000
|
|
--------------------------------------------------------
|
|
XY XZ YZ
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
2 Atom 0.000000 0.000000 0.000000
|
|
3 Atom 0.000000 0.000000 0.000000
|
|
--------------------------------------------------------
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
Anisotropic Spin Dipole Couplings in Principal Axis System
|
|
---------------------------------------------------------------------------------
|
|
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
1 Si(29) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
|
|
No NMR shielding tensors so no spin-rotation constants.
|
|
Leave Link 601 at Sat Mar 30 21:44:52 2019, MaxMem= 33554432 cpu: 0.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
|
1\1\GINC-COMPUTE-7-0\SP\ROCCSD(T)-FC\CC-pVQZ\H2Si1\LOOS\30-Mar-2019\0\
|
|
\#p ROCCSD(T) cc-pVQZ pop=full gfprint\\G2\\0,1\Si\X,1,1.\H,1,1.525616
|
|
61,2,45.67372696\H,1,1.52561661,2,45.67372696,3,180.,0\\Version=ES64L-
|
|
G09RevD.01\State=1-A1\HF=-290.0337092\MP2=-290.150444\MP3=-290.1701222
|
|
\PUHF=-290.0337092\PMP2-0=-290.150444\MP4SDQ=-290.174195\CCSD=-290.175
|
|
8115\CCSD(T)=-290.179976\RMSD=4.878e-09\PG=C02V [C2(Si1),SGV(H2)]\\@
|
|
|
|
|
|
SOME PHYSICISTS WOULD PREFER TO COME BACK TO THE IDEA OF AN OBJECTIVE
|
|
REAL WORLD WHOSE SMALLEST PARTS EXIST OBJECTIVELY IN THE SAME SENSE AS
|
|
STONES OR TREES EXIST INDEPENDENTLY OF WHETHER WE OBSERVE THEM.
|
|
THIS, HOWEVER, IS IMPOSSIBLE. -- WERNER HEISENBERG
|
|
Job cpu time: 0 days 0 hours 1 minutes 12.3 seconds.
|
|
File lengths (MBytes): RWF= 134 Int= 0 D2E= 0 Chk= 2 Scr= 1
|
|
Normal termination of Gaussian 09 at Sat Mar 30 21:44:52 2019.
|