3018 lines
190 KiB
Plaintext
3018 lines
190 KiB
Plaintext
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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/41552/Gau-193720.inp" -scrdir="/mnt/beegfs/tmpdir/41552/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 193721.
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Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
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Gaussian, Inc. All Rights Reserved.
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This is part of the Gaussian(R) 09 program. It is based on
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the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
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the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
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the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
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the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
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the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
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the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
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the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
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University), and the Gaussian 82(TM) system (copyright 1983,
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Carnegie Mellon University). Gaussian is a federally registered
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trademark of Gaussian, Inc.
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This software contains proprietary and confidential information,
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including trade secrets, belonging to Gaussian, Inc.
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This software is provided under written license and may be
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used, copied, transmitted, or stored only in accord with that
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written license.
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The following legend is applicable only to US Government
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contracts under FAR:
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RESTRICTED RIGHTS LEGEND
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Use, reproduction and disclosure by the US Government is
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subject to restrictions as set forth in subparagraphs (a)
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and (c) of the Commercial Computer Software - Restricted
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Rights clause in FAR 52.227-19.
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Gaussian, Inc.
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340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
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---------------------------------------------------------------
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Warning -- This program may not be used in any manner that
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competes with the business of Gaussian, Inc. or will provide
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assistance to any competitor of Gaussian, Inc. The licensee
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|
of this program is prohibited from giving any competitor of
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Gaussian, Inc. access to this program. By using this program,
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the user acknowledges that Gaussian, Inc. is engaged in the
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|
business of creating and licensing software in the field of
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|
computational chemistry and represents and warrants to the
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|
licensee that it is not a competitor of Gaussian, Inc. and that
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it will not use this program in any manner prohibited above.
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---------------------------------------------------------------
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Cite this work as:
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Gaussian 09, Revision D.01,
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M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
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M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
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G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
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A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
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M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
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Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
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J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
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K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
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K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
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M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
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V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
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O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
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R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
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P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
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O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
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and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
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******************************************
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Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
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27-Mar-2019
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******************************************
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-------------------------------------
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#p ROCCSD(T) cc-pVTZ pop=full gfprint
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-------------------------------------
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1/38=1/1;
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2/12=2,17=6,18=5,40=1/2;
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3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
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4//1;
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5/5=2,38=5/2;
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8/5=-1,6=4,9=120000,10=1/1,4;
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9/5=7,14=2/13;
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6/7=3/1;
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99/5=1,9=1/99;
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Leave Link 1 at Wed Mar 27 06:28:03 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 Wed Mar 27 06:28:03 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
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Input orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 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 Wed Mar 27 06:28:03 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
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Standard basis: CC-pVTZ (5D, 7F)
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Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
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Ernie: 12 primitive shells out of 76 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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0.2549000000D+06 0.6238088535D-04
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0.3819000000D+05 0.4845466693D-03
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0.8690000000D+04 0.2539893209D-02
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0.2462000000D+04 0.1056456546D-01
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0.8048000000D+03 0.3680078696D-01
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0.2913000000D+03 0.1072426597D+00
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0.1136000000D+03 0.2473382989D+00
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0.4675000000D+02 0.3897534068D+00
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0.1982000000D+02 0.3006716394D+00
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0.7708000000D+01 0.5650090631D-01
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0.1402000000D+01 0.6226991515D-02
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Atom Si1 Shell 2 S 9 bf 2 - 2 0.000000000000 0.000000000000 0.251809438826
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0.2462000000D+04 -0.1752058729D-04
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0.8048000000D+03 -0.2181197954D-03
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0.2913000000D+03 -0.1903662287D-02
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0.1136000000D+03 -0.1154945923D-01
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0.4675000000D+02 -0.4976382836D-01
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0.1982000000D+02 -0.9938072155D-01
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0.7708000000D+01 0.9431175782D-01
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0.3340000000D+01 0.5435385708D+00
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0.1402000000D+01 0.4759770115D+00
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Atom Si1 Shell 3 S 9 bf 3 - 3 0.000000000000 0.000000000000 0.251809438826
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0.2462000000D+04 -0.1686141182D-05
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0.8048000000D+03 0.4746598974D-05
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0.1136000000D+03 0.2340735485D-03
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0.4675000000D+02 0.9113181297D-03
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0.1982000000D+02 0.4034121524D-02
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0.7708000000D+01 -0.5457607873D-02
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0.3340000000D+01 -0.7221273589D-01
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0.1402000000D+01 -0.3182587179D+00
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0.2070000000D+00 0.1142213504D+01
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Atom Si1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.251809438826
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0.4387000000D+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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0.7944000000D-01 0.1000000000D+01
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Atom Si1 Shell 6 P 6 bf 6 - 8 0.000000000000 0.000000000000 0.251809438826
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0.4815000000D+03 0.2085549471D-02
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0.1139000000D+03 0.1667619837D-01
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0.3623000000D+02 0.7753893526D-01
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0.1334000000D+02 0.2313987378D+00
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0.5252000000D+01 0.4239367733D+00
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0.2120000000D+01 0.4277947460D+00
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Atom Si1 Shell 7 P 6 bf 9 - 11 0.000000000000 0.000000000000 0.251809438826
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0.1139000000D+03 -0.2184944274D-03
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0.3623000000D+02 -0.4051387665D-03
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0.1334000000D+02 -0.7285939736D-02
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0.5252000000D+01 -0.5757615037D-02
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0.2120000000D+01 -0.5337060557D-01
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0.2528000000D+00 0.1015139649D+01
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Atom Si1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.251809438826
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0.8561000000D+00 0.1000000000D+01
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Atom Si1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.251809438826
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0.7889000000D-01 0.1000000000D+01
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Atom Si1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.251809438826
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0.1590000000D+00 0.1000000000D+01
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Atom Si1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.251809438826
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0.4810000000D+00 0.1000000000D+01
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Atom Si1 Shell 12 F 1 bf 28 - 34 0.000000000000 0.000000000000 0.251809438826
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0.3360000000D+00 0.1000000000D+01
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Atom H2 Shell 13 S 3 bf 35 - 35 0.000000000000 2.062416893914 -1.762666071784
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0.3387000000D+02 0.2549486323D-01
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0.5095000000D+01 0.1903627659D+00
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0.1159000000D+01 0.8521620222D+00
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Atom H2 Shell 14 S 1 bf 36 - 36 0.000000000000 2.062416893914 -1.762666071784
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0.3258000000D+00 0.1000000000D+01
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Atom H2 Shell 15 S 1 bf 37 - 37 0.000000000000 2.062416893914 -1.762666071784
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0.1027000000D+00 0.1000000000D+01
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Atom H2 Shell 16 P 1 bf 38 - 40 0.000000000000 2.062416893914 -1.762666071784
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0.1407000000D+01 0.1000000000D+01
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Atom H2 Shell 17 P 1 bf 41 - 43 0.000000000000 2.062416893914 -1.762666071784
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0.3880000000D+00 0.1000000000D+01
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Atom H2 Shell 18 D 1 bf 44 - 48 0.000000000000 2.062416893914 -1.762666071784
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0.1057000000D+01 0.1000000000D+01
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Atom H3 Shell 19 S 3 bf 49 - 49 0.000000000000 -2.062416893914 -1.762666071784
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0.3387000000D+02 0.2549486323D-01
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0.5095000000D+01 0.1903627659D+00
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0.1159000000D+01 0.8521620222D+00
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Atom H3 Shell 20 S 1 bf 50 - 50 0.000000000000 -2.062416893914 -1.762666071784
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0.3258000000D+00 0.1000000000D+01
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Atom H3 Shell 21 S 1 bf 51 - 51 0.000000000000 -2.062416893914 -1.762666071784
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0.1027000000D+00 0.1000000000D+01
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Atom H3 Shell 22 P 1 bf 52 - 54 0.000000000000 -2.062416893914 -1.762666071784
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0.1407000000D+01 0.1000000000D+01
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Atom H3 Shell 23 P 1 bf 55 - 57 0.000000000000 -2.062416893914 -1.762666071784
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0.3880000000D+00 0.1000000000D+01
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Atom H3 Shell 24 D 1 bf 58 - 62 0.000000000000 -2.062416893914 -1.762666071784
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0.1057000000D+01 0.1000000000D+01
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There are 29 symmetry adapted cartesian basis functions of A1 symmetry.
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There are 7 symmetry adapted cartesian basis functions of A2 symmetry.
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There are 13 symmetry adapted cartesian basis functions of B1 symmetry.
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There are 20 symmetry adapted cartesian basis functions of B2 symmetry.
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There are 25 symmetry adapted basis functions of A1 symmetry.
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There are 7 symmetry adapted basis functions of A2 symmetry.
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There are 12 symmetry adapted basis functions of B1 symmetry.
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There are 18 symmetry adapted basis functions of B2 symmetry.
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62 basis functions, 129 primitive gaussians, 69 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 Wed Mar 27 06:28:03 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.
|
||
|
One-electron integral symmetry used in STVInt
|
||
|
NBasis= 62 RedAO= T EigKep= 7.28D-03 NBF= 25 7 12 18
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||
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NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 25 7 12 18
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|
Leave Link 302 at Wed Mar 27 06:28:03 2019, MaxMem= 33554432 cpu: 0.1
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
|
||
|
DipDrv: MaxL=1.
|
||
|
Leave Link 303 at Wed Mar 27 06:28:03 2019, MaxMem= 33554432 cpu: 0.0
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
|
||
|
ExpMin= 7.89D-02 ExpMax= 2.55D+05 ExpMxC= 2.46D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
|
||
|
Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
|
||
|
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
|
||
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
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|
Petite list used in FoFCou.
|
||
|
Harris En= -289.757133829949
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|
JPrj=0 DoOrth=F DoCkMO=F.
|
||
|
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) (A1) (B2) (A2) (B1) (A1) (B1)
|
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|
(B2) (A1) (A1) (B2) (A2) (B2) (B1) (A1) (B2) (A1)
|
||
|
(A2) (B1) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (A1)
|
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|
(A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (B2)
|
||
|
(A1) (B1) (B2) (A2) (B1) (A1) (A1) (B2) (A2) (B1)
|
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(B2) (A1) (B2) (A1)
|
||
|
The electronic state of the initial guess is 1-A1.
|
||
|
Leave Link 401 at Wed Mar 27 06:28:03 2019, MaxMem= 33554432 cpu: 0.2
|
||
|
(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=3934966.
|
||
|
IVT= 33899 IEndB= 33899 NGot= 33554432 MDV= 32531036
|
||
|
LenX= 32531036 LenY= 32525834
|
||
|
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= 1953 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||
|
Petite list used in FoFCou.
|
||
|
|
||
|
Cycle 1 Pass 1 IDiag 1:
|
||
|
E= -290.006526520222
|
||
|
DIIS: error= 5.71D-02 at cycle 1 NSaved= 1.
|
||
|
NSaved= 1 IEnMin= 1 EnMin= -290.006526520222 IErMin= 1 ErrMin= 5.71D-02
|
||
|
ErrMax= 5.71D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.16D-02 BMatP= 7.16D-02
|
||
|
IDIUse=3 WtCom= 4.29D-01 WtEn= 5.71D-01
|
||
|
Coeff-Com: 0.100D+01
|
||
|
Coeff-En: 0.100D+01
|
||
|
Coeff: 0.100D+01
|
||
|
Gap= 0.361 Goal= None Shift= 0.000
|
||
|
GapD= 0.361 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
|
||
|
Damping current iteration by 5.00D-01
|
||
|
RMSDP=2.93D-03 MaxDP=6.51D-02 OVMax= 4.61D-02
|
||
|
|
||
|
Cycle 2 Pass 1 IDiag 1:
|
||
|
E= -290.017917577949 Delta-E= -0.011391057728 Rises=F Damp=T
|
||
|
DIIS: error= 2.77D-02 at cycle 2 NSaved= 2.
|
||
|
NSaved= 2 IEnMin= 2 EnMin= -290.017917577949 IErMin= 2 ErrMin= 2.77D-02
|
||
|
ErrMax= 2.77D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-02 BMatP= 7.16D-02
|
||
|
IDIUse=3 WtCom= 7.23D-01 WtEn= 2.77D-01
|
||
|
Coeff-Com: -0.940D+00 0.194D+01
|
||
|
Coeff-En: 0.000D+00 0.100D+01
|
||
|
Coeff: -0.679D+00 0.168D+01
|
||
|
Gap= 0.346 Goal= None Shift= 0.000
|
||
|
RMSDP=1.66D-03 MaxDP=3.04D-02 DE=-1.14D-02 OVMax= 6.38D-03
|
||
|
|
||
|
Cycle 3 Pass 1 IDiag 1:
|
||
|
E= -290.030114570818 Delta-E= -0.012196992868 Rises=F Damp=F
|
||
|
DIIS: error= 9.50D-04 at cycle 3 NSaved= 3.
|
||
|
NSaved= 3 IEnMin= 3 EnMin= -290.030114570818 IErMin= 3 ErrMin= 9.50D-04
|
||
|
ErrMax= 9.50D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.17D-05 BMatP= 1.73D-02
|
||
|
IDIUse=3 WtCom= 9.91D-01 WtEn= 9.50D-03
|
||
|
Coeff-Com: 0.123D+00-0.274D+00 0.115D+01
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: 0.122D+00-0.272D+00 0.115D+01
|
||
|
Gap= 0.347 Goal= None Shift= 0.000
|
||
|
RMSDP=2.20D-04 MaxDP=5.27D-03 DE=-1.22D-02 OVMax= 3.73D-03
|
||
|
|
||
|
Cycle 4 Pass 1 IDiag 1:
|
||
|
E= -290.030176686999 Delta-E= -0.000062116181 Rises=F Damp=F
|
||
|
DIIS: error= 2.55D-04 at cycle 4 NSaved= 4.
|
||
|
NSaved= 4 IEnMin= 4 EnMin= -290.030176686999 IErMin= 4 ErrMin= 2.55D-04
|
||
|
ErrMax= 2.55D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-06 BMatP= 3.17D-05
|
||
|
IDIUse=3 WtCom= 9.97D-01 WtEn= 2.55D-03
|
||
|
Coeff-Com: -0.657D-02 0.188D-01-0.248D+00 0.124D+01
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: -0.655D-02 0.188D-01-0.248D+00 0.124D+01
|
||
|
Gap= 0.347 Goal= None Shift= 0.000
|
||
|
RMSDP=5.93D-05 MaxDP=1.24D-03 DE=-6.21D-05 OVMax= 1.23D-03
|
||
|
|
||
|
Cycle 5 Pass 1 IDiag 1:
|
||
|
E= -290.030181124522 Delta-E= -0.000004437523 Rises=F Damp=F
|
||
|
DIIS: error= 5.93D-05 at cycle 5 NSaved= 5.
|
||
|
NSaved= 5 IEnMin= 5 EnMin= -290.030181124522 IErMin= 5 ErrMin= 5.93D-05
|
||
|
ErrMax= 5.93D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.40D-08 BMatP= 1.26D-06
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.468D-02 0.906D-02 0.549D-02-0.272D+00 0.126D+01
|
||
|
Coeff: -0.468D-02 0.906D-02 0.549D-02-0.272D+00 0.126D+01
|
||
|
Gap= 0.347 Goal= None Shift= 0.000
|
||
|
RMSDP=1.17D-05 MaxDP=1.66D-04 DE=-4.44D-06 OVMax= 3.31D-04
|
||
|
|
||
|
Cycle 6 Pass 1 IDiag 1:
|
||
|
E= -290.030181352587 Delta-E= -0.000000228066 Rises=F Damp=F
|
||
|
DIIS: error= 8.12D-06 at cycle 6 NSaved= 6.
|
||
|
NSaved= 6 IEnMin= 6 EnMin= -290.030181352587 IErMin= 6 ErrMin= 8.12D-06
|
||
|
ErrMax= 8.12D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-09 BMatP= 5.40D-08
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.199D-02-0.402D-02 0.482D-02 0.701D-01-0.477D+00 0.140D+01
|
||
|
Coeff: 0.199D-02-0.402D-02 0.482D-02 0.701D-01-0.477D+00 0.140D+01
|
||
|
Gap= 0.347 Goal= None Shift= 0.000
|
||
|
RMSDP=1.68D-06 MaxDP=2.65D-05 DE=-2.28D-07 OVMax= 5.70D-05
|
||
|
|
||
|
Cycle 7 Pass 1 IDiag 1:
|
||
|
E= -290.030181359048 Delta-E= -0.000000006460 Rises=F Damp=F
|
||
|
DIIS: error= 5.57D-07 at cycle 7 NSaved= 7.
|
||
|
NSaved= 7 IEnMin= 7 EnMin= -290.030181359048 IErMin= 7 ErrMin= 5.57D-07
|
||
|
ErrMax= 5.57D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-11 BMatP= 1.60D-09
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.244D-03 0.495D-03-0.729D-03-0.730D-02 0.563D-01-0.222D+00
|
||
|
Coeff-Com: 0.117D+01
|
||
|
Coeff: -0.244D-03 0.495D-03-0.729D-03-0.730D-02 0.563D-01-0.222D+00
|
||
|
Coeff: 0.117D+01
|
||
|
Gap= 0.347 Goal= None Shift= 0.000
|
||
|
RMSDP=1.82D-07 MaxDP=2.97D-06 DE=-6.46D-09 OVMax= 3.84D-06
|
||
|
|
||
|
Cycle 8 Pass 1 IDiag 1:
|
||
|
E= -290.030181359083 Delta-E= -0.000000000035 Rises=F Damp=F
|
||
|
DIIS: error= 4.58D-08 at cycle 8 NSaved= 8.
|
||
|
NSaved= 8 IEnMin= 8 EnMin= -290.030181359083 IErMin= 8 ErrMin= 4.58D-08
|
||
|
ErrMax= 4.58D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-13 BMatP= 1.16D-11
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.615D-05-0.127D-04 0.400D-04 0.582D-04-0.160D-02 0.130D-01
|
||
|
Coeff-Com: -0.179D+00 0.117D+01
|
||
|
Coeff: 0.615D-05-0.127D-04 0.400D-04 0.582D-04-0.160D-02 0.130D-01
|
||
|
Coeff: -0.179D+00 0.117D+01
|
||
|
Gap= 0.347 Goal= None Shift= 0.000
|
||
|
RMSDP=2.23D-08 MaxDP=3.54D-07 DE=-3.48D-11 OVMax= 3.97D-07
|
||
|
|
||
|
Cycle 9 Pass 1 IDiag 1:
|
||
|
E= -290.030181359083 Delta-E= -0.000000000001 Rises=F Damp=F
|
||
|
DIIS: error= 1.06D-08 at cycle 9 NSaved= 9.
|
||
|
NSaved= 9 IEnMin= 9 EnMin= -290.030181359083 IErMin= 9 ErrMin= 1.06D-08
|
||
|
ErrMax= 1.06D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.18D-15 BMatP= 1.46D-13
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.333D-05-0.659D-05 0.395D-06 0.143D-03-0.656D-03 0.430D-03
|
||
|
Coeff-Com: 0.298D-01-0.290D+00 0.126D+01
|
||
|
Coeff: 0.333D-05-0.659D-05 0.395D-06 0.143D-03-0.656D-03 0.430D-03
|
||
|
Coeff: 0.298D-01-0.290D+00 0.126D+01
|
||
|
Gap= 0.347 Goal= None Shift= 0.000
|
||
|
RMSDP=3.19D-09 MaxDP=7.81D-08 DE=-5.12D-13 OVMax= 9.25D-08
|
||
|
|
||
|
SCF Done: E(ROHF) = -290.030181359 A.U. after 9 cycles
|
||
|
NFock= 9 Conv=0.32D-08 -V/T= 2.0001
|
||
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
||
|
<L.S>= 0.000000000000E+00
|
||
|
KE= 2.900072592276D+02 PE=-7.116481858731D+02 EE= 1.216561976661D+02
|
||
|
Annihilation of the first spin contaminant:
|
||
|
S**2 before annihilation 0.0000, after 0.0000
|
||
|
Leave Link 502 at Wed Mar 27 06:28:04 2019, MaxMem= 33554432 cpu: 0.5
|
||
|
(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= 7.89D-02 ExpMax= 2.55D+05 ExpMxC= 2.46D+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 3.58D-04
|
||
|
Largest core mixing into a valence orbital is 8.58D-05
|
||
|
Largest valence mixing into a core orbital is 3.58D-04
|
||
|
Largest core mixing into a valence orbital is 8.58D-05
|
||
|
Range of M.O.s used for correlation: 6 62
|
||
|
NBasis= 62 NAE= 8 NBE= 8 NFC= 5 NFV= 0
|
||
|
NROrb= 57 NOA= 3 NOB= 3 NVA= 54 NVB= 54
|
||
|
Singles contribution to E2= -0.2928611427D-15
|
||
|
Leave Link 801 at Wed Mar 27 06:28:05 2019, MaxMem= 33554432 cpu: 0.4
|
||
|
(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= 33242641
|
||
|
LASXX= 68438 LTotXX= 68438 LenRXX= 141786
|
||
|
LTotAB= 73348 MaxLAS= 296514 LenRXY= 0
|
||
|
NonZer= 210224 LenScr= 720896 LnRSAI= 296514
|
||
|
LnScr1= 786432 LExtra= 0 Total= 1945628
|
||
|
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= 33242641
|
||
|
LASXX= 68438 LTotXX= 68438 LenRXX= 133804
|
||
|
LTotAB= 65366 MaxLAS= 296514 LenRXY= 0
|
||
|
NonZer= 202242 LenScr= 720896 LnRSAI= 296514
|
||
|
LnScr1= 786432 LExtra= 0 Total= 1937646
|
||
|
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 = 0.3140618415D-02 E2= -0.5702041100D-02
|
||
|
alpha-beta T2 = 0.4859850620D-01 E2= -0.9794732589D-01
|
||
|
beta-beta T2 = 0.3140618415D-02 E2= -0.5702041100D-02
|
||
|
ANorm= 0.1027073387D+01
|
||
|
E2 = -0.1093514081D+00 EUMP2 = -0.29013953276718D+03
|
||
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
||
|
E(PUHF)= -0.29003018136D+03 E(PMP2)= -0.29013953277D+03
|
||
|
Leave Link 804 at Wed Mar 27 06:28:06 2019, MaxMem= 33554432 cpu: 1.1
|
||
|
(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=3855107.
|
||
|
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= 1953 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)= 0.24172402D-01
|
||
|
Maximum subspace dimension= 5
|
||
|
Norm of the A-vectors is 2.7620456D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.1066273695
|
||
|
E3= -0.21378772D-01 EROMP3= -0.29016091154D+03
|
||
|
E4(SDQ)= -0.44639244D-02 ROMP4(SDQ)= -0.29016537546D+03
|
||
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
||
|
DE(Corr)= -0.10655778 E(Corr)= -290.13673914
|
||
|
NORM(A)= 0.10254421D+01
|
||
|
Iteration Nr. 2
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||
|
NAB= 9 NAA= 3 NBB= 3.
|
||
|
Norm of the A-vectors is 2.0292667D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.1097840609
|
||
|
DE(Corr)= -0.12742641 E(CORR)= -290.15760777 Delta=-2.09D-02
|
||
|
NORM(A)= 0.10273082D+01
|
||
|
Iteration Nr. 3
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||
|
NAB= 9 NAA= 3 NBB= 3.
|
||
|
Norm of the A-vectors is 1.8257169D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.1222575929
|
||
|
DE(Corr)= -0.12831316 E(CORR)= -290.15849451 Delta=-8.87D-04
|
||
|
NORM(A)= 0.10365138D+01
|
||
|
Iteration Nr. 4
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||
|
NAB= 9 NAA= 3 NBB= 3.
|
||
|
Norm of the A-vectors is 1.0041813D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.1333395186
|
||
|
DE(Corr)= -0.13212421 E(CORR)= -290.16230557 Delta=-3.81D-03
|
||
|
NORM(A)= 0.10476253D+01
|
||
|
Iteration Nr. 5
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||
|
NAB= 9 NAA= 3 NBB= 3.
|
||
|
Norm of the A-vectors is 2.4473219D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.1351391645
|
||
|
DE(Corr)= -0.13572041 E(CORR)= -290.16590177 Delta=-3.60D-03
|
||
|
NORM(A)= 0.10499172D+01
|
||
|
Iteration Nr. 6
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||
|
NAB= 9 NAA= 3 NBB= 3.
|
||
|
Norm of the A-vectors is 1.1747483D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.1368195227
|
||
|
DE(Corr)= -0.13629301 E(CORR)= -290.16647437 Delta=-5.73D-04
|
||
|
NORM(A)= 0.10519074D+01
|
||
|
Iteration Nr. 7
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||
|
NAB= 9 NAA= 3 NBB= 3.
|
||
|
Norm of the A-vectors is 9.9174786D-04 conv= 1.00D-05.
|
||
|
RLE energy= -0.1368026388
|
||
|
DE(Corr)= -0.13681268 E(CORR)= -290.16699404 Delta=-5.20D-04
|
||
|
NORM(A)= 0.10518902D+01
|
||
|
Iteration Nr. 8
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||
|
NAB= 9 NAA= 3 NBB= 3.
|
||
|
Norm of the A-vectors is 3.6508458D-04 conv= 1.00D-05.
|
||
|
RLE energy= -0.1368091410
|
||
|
DE(Corr)= -0.13680485 E(CORR)= -290.16698621 Delta= 7.83D-06
|
||
|
NORM(A)= 0.10519057D+01
|
||
|
Iteration Nr. 9
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||
|
NAB= 9 NAA= 3 NBB= 3.
|
||
|
Norm of the A-vectors is 1.0196393D-04 conv= 1.00D-05.
|
||
|
RLE energy= -0.1368082843
|
||
|
DE(Corr)= -0.13680824 E(CORR)= -290.16698960 Delta=-3.39D-06
|
||
|
NORM(A)= 0.10519082D+01
|
||
|
Iteration Nr. 10
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||
|
NAB= 9 NAA= 3 NBB= 3.
|
||
|
Norm of the A-vectors is 2.5373094D-05 conv= 1.00D-05.
|
||
|
RLE energy= -0.1368081579
|
||
|
DE(Corr)= -0.13680827 E(CORR)= -290.16698962 Delta=-2.74D-08
|
||
|
NORM(A)= 0.10519079D+01
|
||
|
Iteration Nr. 11
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||
|
NAB= 9 NAA= 3 NBB= 3.
|
||
|
Norm of the A-vectors is 9.5594283D-06 conv= 1.00D-05.
|
||
|
RLE energy= -0.1368080496
|
||
|
DE(Corr)= -0.13680819 E(CORR)= -290.16698954 Delta= 8.08D-08
|
||
|
NORM(A)= 0.10519075D+01
|
||
|
CI/CC converged in 11 iterations to DelEn= 8.08D-08 Conv= 1.00D-07 ErrA1= 9.56D-06 Conv= 1.00D-05
|
||
|
Dominant configurations:
|
||
|
***********************
|
||
|
Spin Case I J A B Value
|
||
|
ABAB 8 8 9 9 -0.102013D+00
|
||
|
Largest amplitude= 1.02D-01
|
||
|
Time for triples= 18.70 seconds.
|
||
|
T4(CCSD)= -0.37935195D-02
|
||
|
T5(CCSD)= 0.85892452D-04
|
||
|
CCSD(T)= -0.29017069717D+03
|
||
|
Discarding MO integrals.
|
||
|
Leave Link 913 at Wed Mar 27 06:29:51 2019, MaxMem= 33554432 cpu: 21.9
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
||
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
||
|
|
||
|
**********************************************************************
|
||
|
|
||
|
Population analysis using the SCF density.
|
||
|
|
||
|
**********************************************************************
|
||
|
|
||
|
Orbital symmetries:
|
||
|
Occupied (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1)
|
||
|
Virtual (B1) (B2) (A1) (A1) (B2) (A1) (A2) (B1) (A1) (B1)
|
||
|
(B2) (A1) (A1) (B2) (A2) (B2) (B1) (A1) (B2) (A1)
|
||
|
(A2) (B1) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (A1)
|
||
|
(A1) (B2) (A1) (B1) (A1) (B2) (B2) (A2) (A1) (B2)
|
||
|
(A1) (B1) (B2) (A2) (B1) (A1) (A1) (A2) (B2) (B1)
|
||
|
(B2) (A1) (B2) (A1)
|
||
|
The electronic state is 1-A1.
|
||
|
Alpha occ. eigenvalues -- -68.80206 -6.14725 -4.25004 -4.24856 -4.24794
|
||
|
Alpha occ. eigenvalues -- -0.67339 -0.45577 -0.33926
|
||
|
Alpha virt. eigenvalues -- 0.00776 0.14051 0.17787 0.28317 0.31238
|
||
|
Alpha virt. eigenvalues -- 0.34377 0.34909 0.35194 0.36362 0.39472
|
||
|
Alpha virt. eigenvalues -- 0.43774 0.48584 0.61812 0.68330 0.92230
|
||
|
Alpha virt. eigenvalues -- 0.97234 0.97837 1.01753 1.12915 1.16956
|
||
|
Alpha virt. eigenvalues -- 1.18372 1.18908 1.20301 1.21074 1.33182
|
||
|
Alpha virt. eigenvalues -- 1.34367 1.43214 1.49493 1.51070 1.56622
|
||
|
Alpha virt. eigenvalues -- 1.65061 1.78677 2.40734 2.47957 2.66682
|
||
|
Alpha virt. eigenvalues -- 2.69483 3.04072 3.48794 3.49600 3.53180
|
||
|
Alpha virt. eigenvalues -- 3.63823 3.65191 3.76297 3.81808 3.81836
|
||
|
Alpha virt. eigenvalues -- 3.99638 4.17914 4.21506 4.21842 4.25524
|
||
|
Alpha virt. eigenvalues -- 4.32922 4.41661 4.84857 5.08566
|
||
|
Molecular Orbital Coefficients:
|
||
|
1 2 3 4 5
|
||
|
(A1)--O (A1)--O (B1)--O (B2)--O (A1)--O
|
||
|
Eigenvalues -- -68.80206 -6.14725 -4.25004 -4.24856 -4.24794
|
||
|
1 1 Si 1S 1.00207 -0.26728 0.00000 0.00000 -0.00158
|
||
|
2 2S -0.00728 1.00423 0.00000 0.00000 0.00761
|
||
|
3 3S 0.00060 -0.01292 0.00000 0.00000 0.00093
|
||
|
4 4S -0.00110 0.04970 0.00000 0.00000 -0.00274
|
||
|
5 5S -0.00024 0.00302 0.00000 0.00000 -0.00004
|
||
|
6 6PX 0.00000 0.00000 0.91896 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.92140 0.00000
|
||
|
8 6PZ -0.00009 -0.00425 0.00000 0.00000 0.92227
|
||
|
9 7PX 0.00000 0.00000 0.00316 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.00461 0.00000
|
||
|
11 7PZ -0.00005 0.00247 0.00000 0.00000 0.00393
|
||
|
12 8PX 0.00000 0.00000 0.13571 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.13165 0.00000
|
||
|
14 8PZ 0.00007 -0.00223 0.00000 0.00000 0.13027
|
||
|
15 9PX 0.00000 0.00000 0.00021 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 -0.00020 0.00000
|
||
|
17 9PZ 0.00005 -0.00041 0.00000 0.00000 -0.00021
|
||
|
18 10D 0 0.00000 0.00013 0.00000 0.00000 0.00069
|
||
|
19 10D+1 0.00000 0.00000 0.00073 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00027 0.00000
|
||
|
21 10D+2 0.00000 0.00004 0.00000 0.00000 0.00007
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 -0.00001 -0.00087 0.00000 0.00000 -0.00096
|
||
|
24 11D+1 0.00000 0.00000 -0.00080 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 -0.00130 0.00000
|
||
|
26 11D+2 0.00001 0.00108 0.00000 0.00000 0.00005
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12F 0 0.00000 -0.00012 0.00000 0.00000 -0.00024
|
||
|
29 12F+1 0.00000 0.00000 -0.00028 0.00000 0.00000
|
||
|
30 12F-1 0.00000 0.00000 0.00000 0.00021 0.00000
|
||
|
31 12F+2 0.00000 -0.00054 0.00000 0.00000 0.00004
|
||
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00027 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00000 0.00008 0.00000
|
||
|
35 2 H 1S 0.00000 0.00000 0.00000 0.00078 -0.00070
|
||
|
36 2S -0.00003 0.00237 0.00000 -0.00017 -0.00043
|
||
|
37 3S 0.00006 -0.00054 0.00000 0.00007 -0.00008
|
||
|
38 4PX 0.00000 0.00000 0.00005 0.00000 0.00000
|
||
|
39 4PY 0.00000 -0.00002 0.00000 -0.00013 0.00019
|
||
|
40 4PZ 0.00000 0.00002 0.00000 0.00020 -0.00014
|
||
|
41 5PX 0.00000 0.00000 0.00029 0.00000 0.00000
|
||
|
42 5PY 0.00000 -0.00089 0.00000 0.00041 0.00008
|
||
|
43 5PZ 0.00000 0.00082 0.00000 -0.00025 0.00009
|
||
|
44 6D 0 0.00001 0.00003 0.00000 0.00000 -0.00003
|
||
|
45 6D+1 0.00000 0.00000 0.00003 0.00000 0.00000
|
||
|
46 6D-1 -0.00002 -0.00020 0.00000 0.00021 -0.00009
|
||
|
47 6D+2 -0.00001 -0.00015 0.00000 0.00012 -0.00006
|
||
|
48 6D-2 0.00000 0.00000 -0.00004 0.00000 0.00000
|
||
|
49 3 H 1S 0.00000 0.00000 0.00000 -0.00078 -0.00070
|
||
|
50 2S -0.00003 0.00237 0.00000 0.00017 -0.00043
|
||
|
51 3S 0.00006 -0.00054 0.00000 -0.00007 -0.00008
|
||
|
52 4PX 0.00000 0.00000 0.00005 0.00000 0.00000
|
||
|
53 4PY 0.00000 0.00002 0.00000 -0.00013 -0.00019
|
||
|
54 4PZ 0.00000 0.00002 0.00000 -0.00020 -0.00014
|
||
|
55 5PX 0.00000 0.00000 0.00029 0.00000 0.00000
|
||
|
56 5PY 0.00000 0.00089 0.00000 0.00041 -0.00008
|
||
|
57 5PZ 0.00000 0.00082 0.00000 0.00025 0.00009
|
||
|
58 6D 0 0.00001 0.00003 0.00000 0.00000 -0.00003
|
||
|
59 6D+1 0.00000 0.00000 0.00003 0.00000 0.00000
|
||
|
60 6D-1 0.00002 0.00020 0.00000 0.00021 0.00009
|
||
|
61 6D+2 -0.00001 -0.00015 0.00000 -0.00012 -0.00006
|
||
|
62 6D-2 0.00000 0.00000 0.00004 0.00000 0.00000
|
||
|
6 7 8 9 10
|
||
|
(A1)--O (B2)--O (A1)--O (B1)--V (B2)--V
|
||
|
Eigenvalues -- -0.67339 -0.45577 -0.33926 0.00776 0.14051
|
||
|
1 1 Si 1S 0.05512 0.00000 0.03364 0.00000 0.00000
|
||
|
2 2S -0.21659 0.00000 -0.13671 0.00000 0.00000
|
||
|
3 3S 0.46136 0.00000 0.30099 0.00000 0.00000
|
||
|
4 4S 0.06413 0.00000 0.05697 0.00000 0.00000
|
||
|
5 5S 0.18274 0.00000 0.37351 0.00000 0.00000
|
||
|
6 6PX 0.00000 0.00000 0.00000 -0.15917 0.00000
|
||
|
7 6PY 0.00000 -0.13774 0.00000 0.00000 -0.08951
|
||
|
8 6PZ 0.05100 0.00000 -0.15435 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.32637 0.00000
|
||
|
10 7PY 0.00000 0.34356 0.00000 0.00000 0.21066
|
||
|
11 7PZ -0.09839 0.00000 0.39295 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.04969 0.00000
|
||
|
13 8PY 0.00000 0.03586 0.00000 0.00000 0.03283
|
||
|
14 8PZ -0.01130 0.00000 0.04807 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.72987 0.00000
|
||
|
16 9PY 0.00000 0.14611 0.00000 0.00000 1.62343
|
||
|
17 9PZ -0.00974 0.00000 0.29342 0.00000 0.00000
|
||
|
18 10D 0 0.00939 0.00000 -0.01878 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 -0.01558 0.00000
|
||
|
20 10D-1 0.00000 -0.08213 0.00000 0.00000 -0.10271
|
||
|
21 10D+2 -0.01544 0.00000 0.03389 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00989 0.00000 -0.01637 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 -0.00091 0.00000
|
||
|
25 11D-1 0.00000 -0.08020 0.00000 0.00000 0.08027
|
||
|
26 11D+2 -0.02029 0.00000 0.02665 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12F 0 0.00495 0.00000 -0.00906 0.00000 0.00000
|
||
|
29 12F+1 0.00000 0.00000 0.00000 -0.00605 0.00000
|
||
|
30 12F-1 0.00000 0.02093 0.00000 0.00000 0.01245
|
||
|
31 12F+2 0.01198 0.00000 -0.00683 0.00000 0.00000
|
||
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00356 0.00000
|
||
|
34 12F-3 0.00000 -0.00521 0.00000 0.00000 -0.00886
|
||
|
35 2 H 1S 0.09717 0.13363 -0.07214 0.00000 -0.06179
|
||
|
36 2S 0.16018 0.21750 -0.13034 0.00000 -0.17054
|
||
|
37 3S 0.06808 0.15966 -0.11967 0.00000 -1.24802
|
||
|
38 4PX 0.00000 0.00000 0.00000 0.00540 0.00000
|
||
|
39 4PY -0.00543 -0.00262 0.00281 0.00000 -0.00323
|
||
|
40 4PZ 0.00456 0.00485 0.00056 0.00000 0.00982
|
||
|
41 5PX 0.00000 0.00000 0.00000 0.00548 0.00000
|
||
|
42 5PY -0.00974 0.00139 0.00466 0.00000 0.03999
|
||
|
43 5PZ 0.00856 0.00684 0.00301 0.00000 -0.04476
|
||
|
44 6D 0 0.00024 0.00078 0.00067 0.00000 0.00158
|
||
|
45 6D+1 0.00000 0.00000 0.00000 0.00099 0.00000
|
||
|
46 6D-1 -0.00251 -0.00053 0.00103 0.00000 0.00059
|
||
|
47 6D+2 -0.00115 0.00068 0.00074 0.00000 -0.00052
|
||
|
48 6D-2 0.00000 0.00000 0.00000 -0.00084 0.00000
|
||
|
49 3 H 1S 0.09717 -0.13363 -0.07214 0.00000 0.06179
|
||
|
50 2S 0.16018 -0.21750 -0.13034 0.00000 0.17054
|
||
|
51 3S 0.06808 -0.15966 -0.11967 0.00000 1.24802
|
||
|
52 4PX 0.00000 0.00000 0.00000 0.00540 0.00000
|
||
|
53 4PY 0.00543 -0.00262 -0.00281 0.00000 -0.00323
|
||
|
54 4PZ 0.00456 -0.00485 0.00056 0.00000 -0.00982
|
||
|
55 5PX 0.00000 0.00000 0.00000 0.00548 0.00000
|
||
|
56 5PY 0.00974 0.00139 -0.00466 0.00000 0.03999
|
||
|
57 5PZ 0.00856 -0.00684 0.00301 0.00000 0.04476
|
||
|
58 6D 0 0.00024 -0.00078 0.00067 0.00000 -0.00158
|
||
|
59 6D+1 0.00000 0.00000 0.00000 0.00099 0.00000
|
||
|
60 6D-1 0.00251 -0.00053 -0.00103 0.00000 0.00059
|
||
|
61 6D+2 -0.00115 -0.00068 0.00074 0.00000 0.00052
|
||
|
62 6D-2 0.00000 0.00000 0.00000 0.00084 0.00000
|
||
|
11 12 13 14 15
|
||
|
(A1)--V (A1)--V (B2)--V (A1)--V (A2)--V
|
||
|
Eigenvalues -- 0.17787 0.28317 0.31238 0.34377 0.34909
|
||
|
1 1 Si 1S 0.03261 -0.03162 0.00000 0.00499 0.00000
|
||
|
2 2S -0.08881 -0.10667 0.00000 0.01190 0.00000
|
||
|
3 3S 0.40206 -0.85278 0.00000 0.12509 0.00000
|
||
|
4 4S -0.00896 -0.09057 0.00000 0.01849 0.00000
|
||
|
5 5S 2.33898 1.43280 0.00000 -0.33033 0.00000
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.09156 0.00000 0.00000
|
||
|
8 6PZ 0.06090 -0.02523 0.00000 -0.01184 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 -0.77219 0.00000 0.00000
|
||
|
11 7PZ -0.18896 0.21790 0.00000 0.05763 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 -0.00022 0.00000 0.00000
|
||
|
14 8PZ -0.02316 0.00372 0.00000 0.00558 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.04400 0.00000 0.00000
|
||
|
17 9PZ -1.82152 -0.79454 0.00000 0.08754 0.00000
|
||
|
18 10D 0 0.08954 -0.08662 0.00000 0.87166 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.24352 0.00000 0.00000
|
||
|
21 10D+2 -0.04322 0.35706 0.00000 0.38406 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.96159
|
||
|
23 11D 0 -0.02630 -0.01382 0.00000 0.05117 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.07696 0.00000 0.00000
|
||
|
26 11D+2 0.04591 0.03587 0.00000 0.02608 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.05127
|
||
|
28 12F 0 0.00024 0.00713 0.00000 -0.04459 0.00000
|
||
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12F-1 0.00000 0.00000 0.00399 0.00000 0.00000
|
||
|
31 12F+2 0.01308 0.03568 0.00000 -0.02161 0.00000
|
||
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 -0.03698
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 -0.00757 0.00000 0.00000
|
||
|
35 2 H 1S -0.04616 -0.02801 -0.01914 0.00162 0.00000
|
||
|
36 2S 0.01561 -0.43760 -0.45758 0.00268 0.00000
|
||
|
37 3S -2.01975 0.03509 1.42496 0.12936 0.00000
|
||
|
38 4PX 0.00000 0.00000 0.00000 0.00000 0.00564
|
||
|
39 4PY -0.01701 -0.00040 0.01590 -0.00630 0.00000
|
||
|
40 4PZ 0.00836 -0.00666 -0.01150 -0.00641 0.00000
|
||
|
41 5PX 0.00000 0.00000 0.00000 0.00000 0.00784
|
||
|
42 5PY 0.07091 0.03895 -0.06221 -0.01209 0.00000
|
||
|
43 5PZ -0.04112 -0.02193 0.04090 0.00656 0.00000
|
||
|
44 6D 0 -0.00049 0.00031 0.00339 0.00894 0.00000
|
||
|
45 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00593
|
||
|
46 6D-1 0.00167 -0.00191 -0.00904 -0.00177 0.00000
|
||
|
47 6D+2 0.00203 -0.00025 -0.00479 0.00524 0.00000
|
||
|
48 6D-2 0.00000 0.00000 0.00000 0.00000 0.00506
|
||
|
49 3 H 1S -0.04616 -0.02801 0.01914 0.00162 0.00000
|
||
|
50 2S 0.01561 -0.43760 0.45758 0.00268 0.00000
|
||
|
51 3S -2.01975 0.03509 -1.42496 0.12936 0.00000
|
||
|
52 4PX 0.00000 0.00000 0.00000 0.00000 -0.00564
|
||
|
53 4PY 0.01701 0.00040 0.01590 0.00630 0.00000
|
||
|
54 4PZ 0.00836 -0.00666 0.01150 -0.00641 0.00000
|
||
|
55 5PX 0.00000 0.00000 0.00000 0.00000 -0.00784
|
||
|
56 5PY -0.07091 -0.03895 -0.06221 0.01209 0.00000
|
||
|
57 5PZ -0.04112 -0.02193 -0.04090 0.00656 0.00000
|
||
|
58 6D 0 -0.00049 0.00031 -0.00339 0.00894 0.00000
|
||
|
59 6D+1 0.00000 0.00000 0.00000 0.00000 0.00593
|
||
|
60 6D-1 -0.00167 0.00191 -0.00904 0.00177 0.00000
|
||
|
61 6D+2 0.00203 -0.00025 0.00479 0.00524 0.00000
|
||
|
62 6D-2 0.00000 0.00000 0.00000 0.00000 0.00506
|
||
|
16 17 18 19 20
|
||
|
(B1)--V (A1)--V (B1)--V (B2)--V (A1)--V
|
||
|
Eigenvalues -- 0.35194 0.36362 0.39472 0.43774 0.48584
|
||
|
1 1 Si 1S 0.00000 -0.04076 0.00000 0.00000 -0.04215
|
||
|
2 2S 0.00000 -0.07515 0.00000 0.00000 -0.06007
|
||
|
3 3S 0.00000 -0.95625 0.00000 0.00000 -0.98495
|
||
|
4 4S 0.00000 -0.07018 0.00000 0.00000 -0.39473
|
||
|
5 5S 0.00000 1.69574 0.00000 0.00000 5.87402
|
||
|
6 6PX -0.00842 0.00000 -0.17762 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.14698 0.00000
|
||
|
8 6PZ 0.00000 0.11680 0.00000 0.00000 -0.08455
|
||
|
9 7PX 0.01882 0.00000 1.28577 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 -0.33818 0.00000
|
||
|
11 7PZ 0.00000 -0.95380 0.00000 0.00000 -0.08528
|
||
|
12 8PX 0.00644 0.00000 0.00090 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 -0.07537 0.00000
|
||
|
14 8PZ 0.00000 0.00019 0.00000 0.00000 0.07042
|
||
|
15 9PX 0.00724 0.00000 -1.17569 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 2.66326 0.00000
|
||
|
17 9PZ 0.00000 0.64482 0.00000 0.00000 -2.93821
|
||
|
18 10D 0 0.00000 -0.06926 0.00000 0.00000 0.62476
|
||
|
19 10D+1 0.96198 0.00000 0.05308 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 -1.61952 0.00000
|
||
|
21 10D+2 0.00000 0.18276 0.00000 0.00000 -1.17828
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.03438 0.00000 0.00000 0.06246
|
||
|
24 11D+1 0.05260 0.00000 -0.01699 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 -0.15400 0.00000
|
||
|
26 11D+2 0.00000 -0.02097 0.00000 0.00000 -0.12678
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12F 0 0.00000 0.01681 0.00000 0.00000 0.04973
|
||
|
29 12F+1 -0.02494 0.00000 -0.01920 0.00000 0.00000
|
||
|
30 12F-1 0.00000 0.00000 0.00000 0.21965 0.00000
|
||
|
31 12F+2 0.00000 0.00081 0.00000 0.00000 0.22321
|
||
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 12F+3 0.01655 0.00000 0.02136 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00000 -0.10273 0.00000
|
||
|
35 2 H 1S 0.00000 0.00747 0.00000 0.07632 0.06450
|
||
|
36 2S 0.00000 0.20663 0.00000 -0.36539 -0.39594
|
||
|
37 3S 0.00000 -0.60979 0.00000 -2.35450 -3.08339
|
||
|
38 4PX -0.00574 0.00000 -0.00834 0.00000 0.00000
|
||
|
39 4PY 0.00000 -0.00182 0.00000 -0.01252 -0.02364
|
||
|
40 4PZ 0.00000 0.00912 0.00000 0.02093 0.01657
|
||
|
41 5PX -0.00618 0.00000 0.07833 0.00000 0.00000
|
||
|
42 5PY 0.00000 0.00144 0.00000 0.24055 0.31089
|
||
|
43 5PZ 0.00000 -0.06811 0.00000 -0.28210 -0.28003
|
||
|
44 6D 0 0.00000 -0.00198 0.00000 0.00071 -0.00867
|
||
|
45 6D+1 0.00394 0.00000 0.00071 0.00000 0.00000
|
||
|
46 6D-1 0.00000 0.00732 0.00000 0.01825 0.01602
|
||
|
47 6D+2 0.00000 0.00215 0.00000 0.00833 0.01138
|
||
|
48 6D-2 -0.00564 0.00000 -0.00132 0.00000 0.00000
|
||
|
49 3 H 1S 0.00000 0.00747 0.00000 -0.07632 0.06450
|
||
|
50 2S 0.00000 0.20663 0.00000 0.36539 -0.39594
|
||
|
51 3S 0.00000 -0.60979 0.00000 2.35450 -3.08339
|
||
|
52 4PX -0.00574 0.00000 -0.00834 0.00000 0.00000
|
||
|
53 4PY 0.00000 0.00182 0.00000 -0.01252 0.02364
|
||
|
54 4PZ 0.00000 0.00912 0.00000 -0.02093 0.01657
|
||
|
55 5PX -0.00618 0.00000 0.07833 0.00000 0.00000
|
||
|
56 5PY 0.00000 -0.00144 0.00000 0.24055 -0.31089
|
||
|
57 5PZ 0.00000 -0.06811 0.00000 0.28210 -0.28003
|
||
|
58 6D 0 0.00000 -0.00198 0.00000 -0.00071 -0.00867
|
||
|
59 6D+1 0.00394 0.00000 0.00071 0.00000 0.00000
|
||
|
60 6D-1 0.00000 -0.00732 0.00000 0.01825 -0.01602
|
||
|
61 6D+2 0.00000 0.00215 0.00000 -0.00833 0.01138
|
||
|
62 6D-2 0.00564 0.00000 0.00132 0.00000 0.00000
|
||
|
21 22 23 24 25
|
||
|
(A1)--V (B2)--V (A2)--V (B2)--V (B1)--V
|
||
|
Eigenvalues -- 0.61812 0.68330 0.92230 0.97234 0.97837
|
||
|
1 1 Si 1S -0.01942 0.00000 0.00000 0.00000 0.00000
|
||
|
2 2S 0.10885 0.00000 0.00000 0.00000 0.00000
|
||
|
3 3S -0.13448 0.00000 0.00000 0.00000 0.00000
|
||
|
4 4S -0.04847 0.00000 0.00000 0.00000 0.00000
|
||
|
5 5S 0.24879 0.00000 0.00000 0.00000 0.00000
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.03354
|
||
|
7 6PY 0.00000 0.08608 0.00000 0.05521 0.00000
|
||
|
8 6PZ -0.11645 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 -0.27127
|
||
|
10 7PY 0.00000 -0.85439 0.00000 -0.21313 0.00000
|
||
|
11 7PZ 0.61544 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 -0.00389
|
||
|
13 8PY 0.00000 0.01404 0.00000 -0.03052 0.00000
|
||
|
14 8PZ 0.02937 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 -0.20887
|
||
|
16 9PY 0.00000 -0.41958 0.00000 -0.31287 0.00000
|
||
|
17 9PZ -0.28482 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10D 0 -0.15118 0.00000 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.61858
|
||
|
20 10D-1 0.00000 1.58465 0.00000 0.28091 0.00000
|
||
|
21 10D+2 0.68307 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 -0.63469 0.00000 0.00000
|
||
|
23 11D 0 0.01279 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 -0.13794
|
||
|
25 11D-1 0.00000 -0.02566 0.00000 0.04668 0.00000
|
||
|
26 11D+2 -0.06966 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.12647 0.00000 0.00000
|
||
|
28 12F 0 -0.00891 0.00000 0.00000 0.00000 0.00000
|
||
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.19632
|
||
|
30 12F-1 0.00000 -0.04652 0.00000 -0.08749 0.00000
|
||
|
31 12F+2 0.06496 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12F-2 0.00000 0.00000 -0.24578 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 -0.30000
|
||
|
34 12F-3 0.00000 -0.00796 0.00000 -0.29803 0.00000
|
||
|
35 2 H 1S 0.07909 0.03112 0.00000 0.00100 0.00000
|
||
|
36 2S 1.00718 1.38757 0.00000 0.36142 0.00000
|
||
|
37 3S -0.73089 -0.03589 0.00000 -0.08150 0.00000
|
||
|
38 4PX 0.00000 0.00000 -0.06158 0.00000 -0.06118
|
||
|
39 4PY -0.01868 0.00159 0.00000 -0.04037 0.00000
|
||
|
40 4PZ 0.00226 0.01233 0.00000 -0.03583 0.00000
|
||
|
41 5PX 0.00000 0.00000 0.73893 0.00000 0.73507
|
||
|
42 5PY 0.20936 -0.13835 0.00000 0.56315 0.00000
|
||
|
43 5PZ -0.01370 -0.08317 0.00000 0.41432 0.00000
|
||
|
44 6D 0 0.00292 -0.00064 0.00000 -0.00801 0.00000
|
||
|
45 6D+1 0.00000 0.00000 -0.00331 0.00000 -0.00455
|
||
|
46 6D-1 0.00013 -0.01039 0.00000 0.00763 0.00000
|
||
|
47 6D+2 0.00367 -0.00246 0.00000 -0.01401 0.00000
|
||
|
48 6D-2 0.00000 0.00000 0.00343 0.00000 0.00545
|
||
|
49 3 H 1S 0.07909 -0.03112 0.00000 -0.00100 0.00000
|
||
|
50 2S 1.00718 -1.38757 0.00000 -0.36142 0.00000
|
||
|
51 3S -0.73089 0.03589 0.00000 0.08150 0.00000
|
||
|
52 4PX 0.00000 0.00000 0.06158 0.00000 -0.06118
|
||
|
53 4PY 0.01868 0.00159 0.00000 -0.04037 0.00000
|
||
|
54 4PZ 0.00226 -0.01233 0.00000 0.03583 0.00000
|
||
|
55 5PX 0.00000 0.00000 -0.73893 0.00000 0.73507
|
||
|
56 5PY -0.20936 -0.13835 0.00000 0.56315 0.00000
|
||
|
57 5PZ -0.01370 0.08317 0.00000 -0.41432 0.00000
|
||
|
58 6D 0 0.00292 0.00064 0.00000 0.00801 0.00000
|
||
|
59 6D+1 0.00000 0.00000 0.00331 0.00000 -0.00455
|
||
|
60 6D-1 -0.00013 -0.01039 0.00000 0.00763 0.00000
|
||
|
61 6D+2 0.00367 0.00246 0.00000 0.01401 0.00000
|
||
|
62 6D-2 0.00000 0.00000 0.00343 0.00000 -0.00545
|
||
|
26 27 28 29 30
|
||
|
(A1)--V (B2)--V (A1)--V (A2)--V (B1)--V
|
||
|
Eigenvalues -- 1.01753 1.12915 1.16956 1.18372 1.18908
|
||
|
1 1 Si 1S -0.00357 0.00000 0.01264 0.00000 0.00000
|
||
|
2 2S -0.06394 0.00000 0.15457 0.00000 0.00000
|
||
|
3 3S -0.21863 0.00000 0.59536 0.00000 0.00000
|
||
|
4 4S 0.00526 0.00000 -0.26183 0.00000 0.00000
|
||
|
5 5S 0.40329 0.00000 2.15606 0.00000 0.00000
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00189
|
||
|
7 6PY 0.00000 -0.02700 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.04521 0.00000 -0.02478 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.02702
|
||
|
10 7PY 0.00000 -1.35544 0.00000 0.00000 0.00000
|
||
|
11 7PZ -0.15907 0.00000 -0.80800 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 -0.00784
|
||
|
13 8PY 0.00000 0.10343 0.00000 0.00000 0.00000
|
||
|
14 8PZ -0.02353 0.00000 0.06766 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 -0.01762
|
||
|
16 9PY 0.00000 -1.29696 0.00000 0.00000 0.00000
|
||
|
17 9PZ -0.39010 0.00000 -1.01372 0.00000 0.00000
|
||
|
18 10D 0 0.87324 0.00000 0.53229 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 -0.75147
|
||
|
20 10D-1 0.00000 1.83132 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.39107 0.00000 -1.02888 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 -0.76893 0.00000
|
||
|
23 11D 0 -0.16457 0.00000 -0.37579 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 1.18162
|
||
|
25 11D-1 0.00000 -0.58209 0.00000 0.00000 0.00000
|
||
|
26 11D+2 -0.21199 0.00000 0.84577 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 1.23078 0.00000
|
||
|
28 12F 0 0.34290 0.00000 0.26354 0.00000 0.00000
|
||
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 -0.14303
|
||
|
30 12F-1 0.00000 -0.32121 0.00000 0.00000 0.00000
|
||
|
31 12F+2 -0.12645 0.00000 -0.02318 0.00000 0.00000
|
||
|
32 12F-2 0.00000 0.00000 0.00000 0.11434 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 -0.26464
|
||
|
34 12F-3 0.00000 -0.02270 0.00000 0.00000 0.00000
|
||
|
35 2 H 1S 0.00101 0.00867 -0.01941 0.00000 0.00000
|
||
|
36 2S -0.22724 0.76701 -0.35942 0.00000 0.00000
|
||
|
37 3S -0.04749 1.71607 -1.40222 0.00000 0.00000
|
||
|
38 4PX 0.00000 0.00000 0.00000 0.01489 -0.01299
|
||
|
39 4PY -0.04270 0.02822 -0.03021 0.00000 0.00000
|
||
|
40 4PZ -0.04868 -0.03739 0.02245 0.00000 0.00000
|
||
|
41 5PX 0.00000 0.00000 0.00000 -0.01608 0.00395
|
||
|
42 5PY 0.45806 -0.68814 0.51559 0.00000 0.00000
|
||
|
43 5PZ 0.64254 0.75224 -0.46194 0.00000 0.00000
|
||
|
44 6D 0 0.00186 -0.00339 -0.01256 0.00000 0.00000
|
||
|
45 6D+1 0.00000 0.00000 0.00000 0.02326 -0.01003
|
||
|
46 6D-1 -0.00626 -0.01979 0.00076 0.00000 0.00000
|
||
|
47 6D+2 0.00980 -0.00914 0.00837 0.00000 0.00000
|
||
|
48 6D-2 0.00000 0.00000 0.00000 -0.01562 0.02536
|
||
|
49 3 H 1S 0.00101 -0.00867 -0.01941 0.00000 0.00000
|
||
|
50 2S -0.22724 -0.76701 -0.35942 0.00000 0.00000
|
||
|
51 3S -0.04749 -1.71607 -1.40222 0.00000 0.00000
|
||
|
52 4PX 0.00000 0.00000 0.00000 -0.01489 -0.01299
|
||
|
53 4PY 0.04270 0.02822 0.03021 0.00000 0.00000
|
||
|
54 4PZ -0.04868 0.03739 0.02245 0.00000 0.00000
|
||
|
55 5PX 0.00000 0.00000 0.00000 0.01608 0.00395
|
||
|
56 5PY -0.45806 -0.68814 -0.51559 0.00000 0.00000
|
||
|
57 5PZ 0.64254 -0.75224 -0.46194 0.00000 0.00000
|
||
|
58 6D 0 0.00186 0.00339 -0.01256 0.00000 0.00000
|
||
|
59 6D+1 0.00000 0.00000 0.00000 -0.02326 -0.01003
|
||
|
60 6D-1 0.00626 -0.01979 -0.00076 0.00000 0.00000
|
||
|
61 6D+2 0.00980 0.00914 0.00837 0.00000 0.00000
|
||
|
62 6D-2 0.00000 0.00000 0.00000 -0.01562 -0.02536
|
||
|
31 32 33 34 35
|
||
|
(A1)--V (B1)--V (B2)--V (A1)--V (B1)--V
|
||
|
Eigenvalues -- 1.20301 1.21074 1.33182 1.34367 1.43214
|
||
|
1 1 Si 1S -0.00105 0.00000 0.00000 -0.00055 0.00000
|
||
|
2 2S -0.01292 0.00000 0.00000 -0.05076 0.00000
|
||
|
3 3S -0.05116 0.00000 0.00000 -0.13799 0.00000
|
||
|
4 4S 0.02066 0.00000 0.00000 -0.13796 0.00000
|
||
|
5 5S -0.20566 0.00000 0.00000 1.75244 0.00000
|
||
|
6 6PX 0.00000 -0.00062 0.00000 0.00000 0.07138
|
||
|
7 6PY 0.00000 0.00000 0.07402 0.00000 0.00000
|
||
|
8 6PZ 0.00408 0.00000 0.00000 0.05695 0.00000
|
||
|
9 7PX 0.00000 0.00419 0.00000 0.00000 -0.23551
|
||
|
10 7PY 0.00000 0.00000 -0.58731 0.00000 0.00000
|
||
|
11 7PZ 0.10815 0.00000 0.00000 -0.34881 0.00000
|
||
|
12 8PX 0.00000 -0.00013 0.00000 0.00000 -0.07531
|
||
|
13 8PY 0.00000 0.00000 -0.05453 0.00000 0.00000
|
||
|
14 8PZ -0.01385 0.00000 0.00000 -0.04085 0.00000
|
||
|
15 9PX 0.00000 -0.01157 0.00000 0.00000 -0.27989
|
||
|
16 9PY 0.00000 0.00000 -0.87417 0.00000 0.00000
|
||
|
17 9PZ 0.06458 0.00000 0.00000 -1.03864 0.00000
|
||
|
18 10D 0 -0.71002 0.00000 0.00000 0.64153 0.00000
|
||
|
19 10D+1 0.00000 -0.18752 0.00000 0.00000 0.50151
|
||
|
20 10D-1 0.00000 0.00000 1.14008 0.00000 0.00000
|
||
|
21 10D+2 -0.23876 0.00000 0.00000 -0.65436 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 1.10746 0.00000 0.00000 -0.13755 0.00000
|
||
|
24 11D+1 0.00000 0.33684 0.00000 0.00000 0.09170
|
||
|
25 11D-1 0.00000 0.00000 -0.20473 0.00000 0.00000
|
||
|
26 11D+2 0.46108 0.00000 0.00000 0.46843 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12F 0 0.19710 0.00000 0.00000 -0.27680 0.00000
|
||
|
29 12F+1 0.00000 0.79379 0.00000 0.00000 -0.64964
|
||
|
30 12F-1 0.00000 0.00000 -0.16499 0.00000 0.00000
|
||
|
31 12F+2 -0.04886 0.00000 0.00000 1.01481 0.00000
|
||
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.53166 0.00000 0.00000 0.88794
|
||
|
34 12F-3 0.00000 0.00000 1.06713 0.00000 0.00000
|
||
|
35 2 H 1S 0.00248 0.00000 -0.02994 0.05970 0.00000
|
||
|
36 2S 0.03148 0.00000 0.93381 -0.87409 0.00000
|
||
|
37 3S 0.13016 0.00000 0.44684 -0.61516 0.00000
|
||
|
38 4PX 0.00000 -0.00530 0.00000 0.00000 -0.06127
|
||
|
39 4PY -0.01057 0.00000 -0.02628 0.00153 0.00000
|
||
|
40 4PZ -0.01739 0.00000 -0.01895 -0.03482 0.00000
|
||
|
41 5PX 0.00000 0.02103 0.00000 0.00000 0.83193
|
||
|
42 5PY -0.03454 0.00000 0.21709 0.23005 0.00000
|
||
|
43 5PZ 0.06843 0.00000 0.44864 0.23271 0.00000
|
||
|
44 6D 0 -0.03360 0.00000 0.00324 -0.00715 0.00000
|
||
|
45 6D+1 0.00000 -0.01770 0.00000 0.00000 0.01440
|
||
|
46 6D-1 -0.00006 0.00000 -0.01649 0.02208 0.00000
|
||
|
47 6D+2 -0.01812 0.00000 0.00258 0.00102 0.00000
|
||
|
48 6D-2 0.00000 -0.00680 0.00000 0.00000 -0.00687
|
||
|
49 3 H 1S 0.00248 0.00000 0.02994 0.05970 0.00000
|
||
|
50 2S 0.03148 0.00000 -0.93381 -0.87409 0.00000
|
||
|
51 3S 0.13016 0.00000 -0.44684 -0.61516 0.00000
|
||
|
52 4PX 0.00000 -0.00530 0.00000 0.00000 -0.06127
|
||
|
53 4PY 0.01057 0.00000 -0.02628 -0.00153 0.00000
|
||
|
54 4PZ -0.01739 0.00000 0.01895 -0.03482 0.00000
|
||
|
55 5PX 0.00000 0.02103 0.00000 0.00000 0.83193
|
||
|
56 5PY 0.03454 0.00000 0.21709 -0.23005 0.00000
|
||
|
57 5PZ 0.06843 0.00000 -0.44864 0.23271 0.00000
|
||
|
58 6D 0 -0.03360 0.00000 -0.00324 -0.00715 0.00000
|
||
|
59 6D+1 0.00000 -0.01770 0.00000 0.00000 0.01440
|
||
|
60 6D-1 0.00006 0.00000 -0.01649 -0.02208 0.00000
|
||
|
61 6D+2 -0.01812 0.00000 -0.00258 0.00102 0.00000
|
||
|
62 6D-2 0.00000 0.00680 0.00000 0.00000 0.00687
|
||
|
36 37 38 39 40
|
||
|
(B2)--V (A2)--V (A1)--V (A1)--V (B2)--V
|
||
|
Eigenvalues -- 1.49493 1.51070 1.56622 1.65061 1.78677
|
||
|
1 1 Si 1S 0.00000 0.00000 0.03048 0.05669 0.00000
|
||
|
2 2S 0.00000 0.00000 -0.04675 -0.36334 0.00000
|
||
|
3 3S 0.00000 0.00000 0.63685 0.65102 0.00000
|
||
|
4 4S 0.00000 0.00000 0.18838 0.69312 0.00000
|
||
|
5 5S 0.00000 0.00000 1.65081 2.70894 0.00000
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 6PY -0.03357 0.00000 0.00000 0.00000 -0.19524
|
||
|
8 6PZ 0.00000 0.00000 0.08670 0.05394 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.09098 0.00000 0.00000 0.00000 1.96981
|
||
|
11 7PZ 0.00000 0.00000 -1.16725 -1.66019 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.03206 0.00000 0.00000 0.00000 0.29379
|
||
|
14 8PZ 0.00000 0.00000 -0.09883 -0.05359 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.37710 0.00000 0.00000 0.00000 0.93413
|
||
|
17 9PZ 0.00000 0.00000 -0.87607 -0.97308 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.77188 -0.11413 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 -0.94736 0.00000 0.00000 0.00000 -1.10486
|
||
|
21 10D+2 0.00000 0.00000 0.14936 -0.86379 0.00000
|
||
|
22 10D-2 0.00000 -0.53619 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.28389 0.26140 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.32329 0.00000 0.00000 0.00000 -1.41866
|
||
|
26 11D+2 0.00000 0.00000 -0.36722 -0.59818 0.00000
|
||
|
27 11D-2 0.00000 -0.07078 0.00000 0.00000 0.00000
|
||
|
28 12F 0 0.00000 0.00000 -0.81301 0.78693 0.00000
|
||
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12F-1 1.27134 0.00000 0.00000 0.00000 0.91890
|
||
|
31 12F+2 0.00000 0.00000 -0.03624 1.05554 0.00000
|
||
|
32 12F-2 0.00000 1.24549 0.00000 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.03347 0.00000 0.00000 0.00000 -0.31836
|
||
|
35 2 H 1S 0.10395 0.00000 -0.12203 0.00238 -0.08456
|
||
|
36 2S -0.95578 0.00000 -0.42494 -1.57720 -1.73130
|
||
|
37 3S 0.03763 0.00000 -1.07564 -1.24228 -1.05195
|
||
|
38 4PX 0.00000 -0.06438 0.00000 0.00000 0.00000
|
||
|
39 4PY 0.00295 0.00000 -0.10437 -0.03199 -0.08703
|
||
|
40 4PZ -0.05659 0.00000 0.01013 0.08535 0.08011
|
||
|
41 5PX 0.00000 0.85129 0.00000 0.00000 0.00000
|
||
|
42 5PY 0.24569 0.00000 1.25956 0.58669 1.24249
|
||
|
43 5PZ 0.44530 0.00000 -0.06127 -1.34521 -1.05373
|
||
|
44 6D 0 0.00679 0.00000 0.01370 -0.01939 0.00146
|
||
|
45 6D+1 0.00000 0.01183 0.00000 0.00000 0.00000
|
||
|
46 6D-1 0.01356 0.00000 0.00116 0.01550 0.01830
|
||
|
47 6D+2 0.02886 0.00000 -0.00764 0.00824 0.01984
|
||
|
48 6D-2 0.00000 -0.02102 0.00000 0.00000 0.00000
|
||
|
49 3 H 1S -0.10395 0.00000 -0.12203 0.00238 0.08456
|
||
|
50 2S 0.95578 0.00000 -0.42494 -1.57720 1.73130
|
||
|
51 3S -0.03763 0.00000 -1.07564 -1.24228 1.05195
|
||
|
52 4PX 0.00000 0.06438 0.00000 0.00000 0.00000
|
||
|
53 4PY 0.00295 0.00000 0.10437 0.03199 -0.08703
|
||
|
54 4PZ 0.05659 0.00000 0.01013 0.08535 -0.08011
|
||
|
55 5PX 0.00000 -0.85129 0.00000 0.00000 0.00000
|
||
|
56 5PY 0.24569 0.00000 -1.25956 -0.58669 1.24249
|
||
|
57 5PZ -0.44530 0.00000 -0.06127 -1.34521 1.05373
|
||
|
58 6D 0 -0.00679 0.00000 0.01370 -0.01939 -0.00146
|
||
|
59 6D+1 0.00000 -0.01183 0.00000 0.00000 0.00000
|
||
|
60 6D-1 0.01356 0.00000 -0.00116 -0.01550 0.01830
|
||
|
61 6D+2 -0.02886 0.00000 -0.00764 0.00824 -0.01984
|
||
|
62 6D-2 0.00000 -0.02102 0.00000 0.00000 0.00000
|
||
|
41 42 43 44 45
|
||
|
(A1)--V (B1)--V (A1)--V (B2)--V (B2)--V
|
||
|
Eigenvalues -- 2.40734 2.47957 2.66682 2.69483 3.04072
|
||
|
1 1 Si 1S -0.00804 0.00000 0.00614 0.00000 0.00000
|
||
|
2 2S 1.53995 0.00000 0.66868 0.00000 0.00000
|
||
|
3 3S 2.62904 0.00000 1.34264 0.00000 0.00000
|
||
|
4 4S -2.35237 0.00000 -1.03333 0.00000 0.00000
|
||
|
5 5S -1.62506 0.00000 -0.29075 0.00000 0.00000
|
||
|
6 6PX 0.00000 -0.83870 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.60629 0.63648
|
||
|
8 6PZ 0.59420 0.00000 -0.35354 0.00000 0.00000
|
||
|
9 7PX 0.00000 -1.31127 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 1.74197 3.07367
|
||
|
11 7PZ 0.87881 0.00000 -0.86411 0.00000 0.00000
|
||
|
12 8PX 0.00000 1.66406 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 -1.27099 -1.34104
|
||
|
14 8PZ -1.17446 0.00000 0.75247 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.41936 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.10832 0.53908
|
||
|
17 9PZ 0.06270 0.00000 0.25360 0.00000 0.00000
|
||
|
18 10D 0 -0.23997 0.00000 -0.07942 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.10978 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 -0.62125 -1.61846
|
||
|
21 10D+2 0.02503 0.00000 -0.07119 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.04552 0.00000 0.09753 0.00000 0.00000
|
||
|
24 11D+1 0.00000 -0.00541 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 -0.42726 -0.78760
|
||
|
26 11D+2 -0.07476 0.00000 -0.16560 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12F 0 0.15322 0.00000 0.17616 0.00000 0.00000
|
||
|
29 12F+1 0.00000 -0.06434 0.00000 0.00000 0.00000
|
||
|
30 12F-1 0.00000 0.00000 0.00000 0.52031 0.61527
|
||
|
31 12F+2 0.08538 0.00000 0.39834 0.00000 0.00000
|
||
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.09030 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00000 -0.24940 -0.35165
|
||
|
35 2 H 1S -0.18714 0.00000 -0.90510 -0.69666 0.86467
|
||
|
36 2S 0.14395 0.00000 0.57430 -0.14381 -2.96241
|
||
|
37 3S 0.31569 0.00000 -0.29948 -0.65570 -0.33286
|
||
|
38 4PX 0.00000 -0.01307 0.00000 0.00000 0.00000
|
||
|
39 4PY -0.01638 0.00000 0.00864 -0.03875 -0.02389
|
||
|
40 4PZ 0.02415 0.00000 0.00659 0.01803 0.03595
|
||
|
41 5PX 0.00000 0.16578 0.00000 0.00000 0.00000
|
||
|
42 5PY -0.09305 0.00000 0.09218 0.37923 0.81033
|
||
|
43 5PZ -0.19747 0.00000 -0.23775 -0.35411 -0.92519
|
||
|
44 6D 0 0.02617 0.00000 -0.02479 -0.06459 0.03073
|
||
|
45 6D+1 0.00000 -0.01118 0.00000 0.00000 0.00000
|
||
|
46 6D-1 -0.05788 0.00000 0.17056 0.15391 -0.07273
|
||
|
47 6D+2 -0.00848 0.00000 0.07877 0.11519 0.04601
|
||
|
48 6D-2 0.00000 0.02014 0.00000 0.00000 0.00000
|
||
|
49 3 H 1S -0.18714 0.00000 -0.90510 0.69666 -0.86467
|
||
|
50 2S 0.14395 0.00000 0.57430 0.14381 2.96241
|
||
|
51 3S 0.31569 0.00000 -0.29948 0.65570 0.33286
|
||
|
52 4PX 0.00000 -0.01307 0.00000 0.00000 0.00000
|
||
|
53 4PY 0.01638 0.00000 -0.00864 -0.03875 -0.02389
|
||
|
54 4PZ 0.02415 0.00000 0.00659 -0.01803 -0.03595
|
||
|
55 5PX 0.00000 0.16578 0.00000 0.00000 0.00000
|
||
|
56 5PY 0.09305 0.00000 -0.09218 0.37923 0.81033
|
||
|
57 5PZ -0.19747 0.00000 -0.23775 0.35411 0.92519
|
||
|
58 6D 0 0.02617 0.00000 -0.02479 0.06459 -0.03073
|
||
|
59 6D+1 0.00000 -0.01118 0.00000 0.00000 0.00000
|
||
|
60 6D-1 0.05788 0.00000 -0.17056 0.15391 -0.07273
|
||
|
61 6D+2 -0.00848 0.00000 0.07877 -0.11519 -0.04601
|
||
|
62 6D-2 0.00000 -0.02014 0.00000 0.00000 0.00000
|
||
|
46 47 48 49 50
|
||
|
(A2)--V (A1)--V (B2)--V (A1)--V (B1)--V
|
||
|
Eigenvalues -- 3.48794 3.49600 3.53180 3.63823 3.65191
|
||
|
1 1 Si 1S 0.00000 0.02841 0.00000 0.02606 0.00000
|
||
|
2 2S 0.00000 1.37199 0.00000 1.37818 0.00000
|
||
|
3 3S 0.00000 3.18340 0.00000 3.13871 0.00000
|
||
|
4 4S 0.00000 -2.01194 0.00000 -2.07454 0.00000
|
||
|
5 5S 0.00000 -0.13358 0.00000 0.64115 0.00000
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000 -0.00745
|
||
|
7 6PY 0.00000 0.00000 -0.10908 0.00000 0.00000
|
||
|
8 6PZ 0.00000 -0.35858 0.00000 -0.41038 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 -0.07377
|
||
|
10 7PY 0.00000 0.00000 -0.51735 0.00000 0.00000
|
||
|
11 7PZ 0.00000 -1.90815 0.00000 -2.01825 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.02623
|
||
|
13 8PY 0.00000 0.00000 0.24612 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.77350 0.00000 0.86846 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.03126
|
||
|
16 9PY 0.00000 0.00000 -0.05559 0.00000 0.00000
|
||
|
17 9PZ 0.00000 -0.06907 0.00000 -0.49031 0.00000
|
||
|
18 10D 0 0.00000 0.17985 0.00000 0.43730 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 -0.08995
|
||
|
20 10D-1 0.00000 0.00000 0.30097 0.00000 0.00000
|
||
|
21 10D+2 0.00000 -0.38854 0.00000 -0.63435 0.00000
|
||
|
22 10D-2 -0.08940 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.17574 0.00000 0.02939 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.05492
|
||
|
25 11D-1 0.00000 0.00000 0.05351 0.00000 0.00000
|
||
|
26 11D+2 0.00000 -0.27004 0.00000 -0.30146 0.00000
|
||
|
27 11D-2 0.02786 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12F 0 0.00000 0.25935 0.00000 0.05632 0.00000
|
||
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.19357
|
||
|
30 12F-1 0.00000 0.00000 -0.01478 0.00000 0.00000
|
||
|
31 12F+2 0.00000 0.43025 0.00000 0.59714 0.00000
|
||
|
32 12F-2 -0.02802 0.00000 0.00000 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.20646
|
||
|
34 12F-3 0.00000 0.00000 -0.03040 0.00000 0.00000
|
||
|
35 2 H 1S 0.00000 0.36649 -0.06265 0.30438 0.00000
|
||
|
36 2S 0.00000 -1.68684 0.33613 -1.79638 0.00000
|
||
|
37 3S 0.00000 -0.02941 0.10358 -0.42890 0.00000
|
||
|
38 4PX -0.00736 0.00000 0.00000 0.00000 0.03259
|
||
|
39 4PY 0.00000 0.00147 0.21400 -0.18336 0.00000
|
||
|
40 4PZ 0.00000 0.08238 0.11802 0.09455 0.00000
|
||
|
41 5PX 0.01469 0.00000 0.00000 0.00000 -0.01100
|
||
|
42 5PY 0.00000 0.60083 -0.18684 0.77625 0.00000
|
||
|
43 5PZ 0.00000 -0.62996 0.07683 -0.64423 0.00000
|
||
|
44 6D 0 0.00000 0.30324 0.05197 -0.31974 0.00000
|
||
|
45 6D+1 0.43524 0.00000 0.00000 0.00000 0.62483
|
||
|
46 6D-1 0.00000 0.14749 -0.24903 -0.40247 0.00000
|
||
|
47 6D+2 0.00000 -0.42491 0.63081 0.14026 0.00000
|
||
|
48 6D-2 0.56082 0.00000 0.00000 0.00000 0.38107
|
||
|
49 3 H 1S 0.00000 0.36649 0.06265 0.30438 0.00000
|
||
|
50 2S 0.00000 -1.68684 -0.33613 -1.79638 0.00000
|
||
|
51 3S 0.00000 -0.02941 -0.10358 -0.42890 0.00000
|
||
|
52 4PX 0.00736 0.00000 0.00000 0.00000 0.03259
|
||
|
53 4PY 0.00000 -0.00147 0.21400 0.18336 0.00000
|
||
|
54 4PZ 0.00000 0.08238 -0.11802 0.09455 0.00000
|
||
|
55 5PX -0.01469 0.00000 0.00000 0.00000 -0.01100
|
||
|
56 5PY 0.00000 -0.60083 -0.18684 -0.77625 0.00000
|
||
|
57 5PZ 0.00000 -0.62996 -0.07683 -0.64423 0.00000
|
||
|
58 6D 0 0.00000 0.30324 -0.05197 -0.31974 0.00000
|
||
|
59 6D+1 -0.43524 0.00000 0.00000 0.00000 0.62483
|
||
|
60 6D-1 0.00000 -0.14749 -0.24903 0.40247 0.00000
|
||
|
61 6D+2 0.00000 -0.42491 -0.63081 0.14026 0.00000
|
||
|
62 6D-2 0.56082 0.00000 0.00000 0.00000 -0.38107
|
||
|
51 52 53 54 55
|
||
|
(B2)--V (A2)--V (B1)--V (A1)--V (A1)--V
|
||
|
Eigenvalues -- 3.76297 3.81808 3.81836 3.99638 4.17914
|
||
|
1 1 Si 1S 0.00000 0.00000 0.00000 -0.00216 0.03229
|
||
|
2 2S 0.00000 0.00000 0.00000 0.03692 0.77042
|
||
|
3 3S 0.00000 0.00000 0.00000 0.01289 2.08191
|
||
|
4 4S 0.00000 0.00000 0.00000 -0.04225 -1.20718
|
||
|
5 5S 0.00000 0.00000 0.00000 -0.34384 -0.89696
|
||
|
6 6PX 0.00000 0.00000 0.05945 0.00000 0.00000
|
||
|
7 6PY 0.02690 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.00000 0.00000 -0.04399 -0.09359
|
||
|
9 7PX 0.00000 0.00000 0.34446 0.00000 0.00000
|
||
|
10 7PY 0.07015 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.00000 0.00000 -0.06425 -1.09118
|
||
|
12 8PX 0.00000 0.00000 -0.17253 0.00000 0.00000
|
||
|
13 8PY -0.02513 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00000 0.00000 0.11258 0.30741
|
||
|
15 9PX 0.00000 0.00000 -0.14074 0.00000 0.00000
|
||
|
16 9PY 0.33980 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.00000 0.28298 0.32343
|
||
|
18 10D 0 0.00000 0.00000 0.00000 -0.15758 -0.01171
|
||
|
19 10D+1 0.00000 0.00000 0.01769 0.00000 0.00000
|
||
|
20 10D-1 -0.38425 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 -0.01264 -0.23087
|
||
|
22 10D-2 0.00000 -0.00314 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.21084 0.14388
|
||
|
24 11D+1 0.00000 0.00000 -0.25440 0.00000 0.00000
|
||
|
25 11D-1 -0.01132 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.14428 -0.42171
|
||
|
27 11D-2 0.00000 -0.26572 0.00000 0.00000 0.00000
|
||
|
28 12F 0 0.00000 0.00000 0.00000 -0.22986 0.24042
|
||
|
29 12F+1 0.00000 0.00000 0.19569 0.00000 0.00000
|
||
|
30 12F-1 0.42483 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12F+2 0.00000 0.00000 0.00000 -0.12890 0.59472
|
||
|
32 12F-2 0.00000 0.37038 0.00000 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 -0.17243 0.00000 0.00000
|
||
|
34 12F-3 0.19265 0.00000 0.00000 0.00000 0.00000
|
||
|
35 2 H 1S -0.03919 0.00000 0.00000 0.01840 0.21567
|
||
|
36 2S -0.24765 0.00000 0.00000 0.09288 -1.28760
|
||
|
37 3S -0.26215 0.00000 0.00000 0.17563 0.57440
|
||
|
38 4PX 0.00000 0.51863 -0.51185 0.00000 0.00000
|
||
|
39 4PY 0.14079 0.00000 0.00000 0.51684 0.67043
|
||
|
40 4PZ 0.30011 0.00000 0.00000 0.54312 -0.54547
|
||
|
41 5PX 0.00000 -0.09286 0.13304 0.00000 0.00000
|
||
|
42 5PY 0.11254 0.00000 0.00000 -0.27533 -0.09545
|
||
|
43 5PZ -0.12517 0.00000 0.00000 -0.21235 -0.13506
|
||
|
44 6D 0 0.67576 0.00000 0.00000 0.29153 -0.19483
|
||
|
45 6D+1 0.00000 0.48936 -0.31515 0.00000 0.00000
|
||
|
46 6D-1 0.19427 0.00000 0.00000 -0.15505 0.13770
|
||
|
47 6D+2 -0.03967 0.00000 0.00000 0.28003 0.08428
|
||
|
48 6D-2 0.00000 -0.38541 0.53338 0.00000 0.00000
|
||
|
49 3 H 1S 0.03919 0.00000 0.00000 0.01840 0.21567
|
||
|
50 2S 0.24765 0.00000 0.00000 0.09288 -1.28760
|
||
|
51 3S 0.26215 0.00000 0.00000 0.17563 0.57440
|
||
|
52 4PX 0.00000 -0.51863 -0.51185 0.00000 0.00000
|
||
|
53 4PY 0.14079 0.00000 0.00000 -0.51684 -0.67043
|
||
|
54 4PZ -0.30011 0.00000 0.00000 0.54312 -0.54547
|
||
|
55 5PX 0.00000 0.09286 0.13304 0.00000 0.00000
|
||
|
56 5PY 0.11254 0.00000 0.00000 0.27533 0.09545
|
||
|
57 5PZ 0.12517 0.00000 0.00000 -0.21235 -0.13506
|
||
|
58 6D 0 -0.67576 0.00000 0.00000 0.29153 -0.19483
|
||
|
59 6D+1 0.00000 -0.48936 -0.31515 0.00000 0.00000
|
||
|
60 6D-1 0.19427 0.00000 0.00000 0.15505 -0.13770
|
||
|
61 6D+2 0.03967 0.00000 0.00000 0.28003 0.08428
|
||
|
62 6D-2 0.00000 -0.38541 -0.53338 0.00000 0.00000
|
||
|
56 57 58 59 60
|
||
|
(A2)--V (B2)--V (B1)--V (B2)--V (A1)--V
|
||
|
Eigenvalues -- 4.21506 4.21842 4.25524 4.32922 4.41661
|
||
|
1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 -0.00234
|
||
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.07153
|
||
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.04274
|
||
|
4 4S 0.00000 0.00000 0.00000 0.00000 -0.18719
|
||
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.18281
|
||
|
6 6PX 0.00000 0.00000 -0.05209 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.03359 0.00000 -0.05459 0.00000
|
||
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 -0.11954
|
||
|
9 7PX 0.00000 0.00000 -0.43159 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00102 0.00000 -1.01480 0.00000
|
||
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 -0.53022
|
||
|
12 8PX 0.00000 0.00000 0.15013 0.00000 0.00000
|
||
|
13 8PY 0.00000 -0.04466 0.00000 0.23248 0.00000
|
||
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.31971
|
||
|
15 9PX 0.00000 0.00000 -0.11490 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.25688 0.00000 0.00975 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 -0.18917
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.60164
|
||
|
19 10D+1 0.00000 0.00000 0.33367 0.00000 0.00000
|
||
|
20 10D-1 0.00000 -0.04061 0.00000 0.40283 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.21541
|
||
|
22 10D-2 -0.32393 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.29699
|
||
|
24 11D+1 0.00000 0.00000 0.16887 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.26696 0.00000 0.63897 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.21337
|
||
|
27 11D-2 -0.17805 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12F 0 0.00000 0.00000 0.00000 0.00000 -0.57124
|
||
|
29 12F+1 0.00000 0.00000 -0.21845 0.00000 0.00000
|
||
|
30 12F-1 0.00000 -0.37292 0.00000 -0.43014 0.00000
|
||
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 -0.16225
|
||
|
32 12F-2 0.41609 0.00000 0.00000 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.24737 0.00000 0.00000
|
||
|
34 12F-3 0.00000 -0.07678 0.00000 0.22569 0.00000
|
||
|
35 2 H 1S 0.00000 -0.01295 0.00000 -0.12073 0.06376
|
||
|
36 2S 0.00000 0.23358 0.00000 1.06116 -0.14502
|
||
|
37 3S 0.00000 -0.25024 0.00000 -0.26849 -0.04283
|
||
|
38 4PX -0.77383 0.00000 -0.78869 0.00000 0.00000
|
||
|
39 4PY 0.00000 0.27247 0.00000 -0.83919 -0.29293
|
||
|
40 4PZ 0.00000 0.80128 0.00000 0.28918 -0.50887
|
||
|
41 5PX 0.77688 0.00000 0.80092 0.00000 0.00000
|
||
|
42 5PY 0.00000 -0.39040 0.00000 0.22467 0.57022
|
||
|
43 5PZ 0.00000 -0.55234 0.00000 0.16368 0.73037
|
||
|
44 6D 0 0.00000 -0.30401 0.00000 0.11556 0.57616
|
||
|
45 6D+1 0.39747 0.00000 0.28561 0.00000 0.00000
|
||
|
46 6D-1 0.00000 -0.13698 0.00000 -0.31651 -0.19308
|
||
|
47 6D+2 0.00000 -0.21173 0.00000 0.00283 0.39279
|
||
|
48 6D-2 -0.31892 0.00000 -0.41022 0.00000 0.00000
|
||
|
49 3 H 1S 0.00000 0.01295 0.00000 0.12073 0.06376
|
||
|
50 2S 0.00000 -0.23358 0.00000 -1.06116 -0.14502
|
||
|
51 3S 0.00000 0.25024 0.00000 0.26849 -0.04283
|
||
|
52 4PX 0.77383 0.00000 -0.78869 0.00000 0.00000
|
||
|
53 4PY 0.00000 0.27247 0.00000 -0.83919 0.29293
|
||
|
54 4PZ 0.00000 -0.80128 0.00000 -0.28918 -0.50887
|
||
|
55 5PX -0.77688 0.00000 0.80092 0.00000 0.00000
|
||
|
56 5PY 0.00000 -0.39040 0.00000 0.22467 -0.57022
|
||
|
57 5PZ 0.00000 0.55234 0.00000 -0.16368 0.73037
|
||
|
58 6D 0 0.00000 0.30401 0.00000 -0.11556 0.57616
|
||
|
59 6D+1 -0.39747 0.00000 0.28561 0.00000 0.00000
|
||
|
60 6D-1 0.00000 -0.13698 0.00000 -0.31651 0.19308
|
||
|
61 6D+2 0.00000 0.21173 0.00000 -0.00283 0.39279
|
||
|
62 6D-2 -0.31892 0.00000 0.41022 0.00000 0.00000
|
||
|
61 62
|
||
|
(B2)--V (A1)--V
|
||
|
Eigenvalues -- 4.84857 5.08566
|
||
|
1 1 Si 1S 0.00000 0.09096
|
||
|
2 2S 0.00000 1.55973
|
||
|
3 3S 0.00000 5.18091
|
||
|
4 4S 0.00000 -1.88778
|
||
|
5 5S 0.00000 1.20659
|
||
|
6 6PX 0.00000 0.00000
|
||
|
7 6PY 0.01961 0.00000
|
||
|
8 6PZ 0.00000 -0.17276
|
||
|
9 7PX 0.00000 0.00000
|
||
|
10 7PY 2.68303 0.00000
|
||
|
11 7PZ 0.00000 -3.78223
|
||
|
12 8PX 0.00000 0.00000
|
||
|
13 8PY -0.00779 0.00000
|
||
|
14 8PZ 0.00000 0.36506
|
||
|
15 9PX 0.00000 0.00000
|
||
|
16 9PY 0.62964 0.00000
|
||
|
17 9PZ 0.00000 -0.74803
|
||
|
18 10D 0 0.00000 0.58683
|
||
|
19 10D+1 0.00000 0.00000
|
||
|
20 10D-1 -1.17102 0.00000
|
||
|
21 10D+2 0.00000 -0.82128
|
||
|
22 10D-2 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.54171
|
||
|
24 11D+1 0.00000 0.00000
|
||
|
25 11D-1 -1.42667 0.00000
|
||
|
26 11D+2 0.00000 -0.89433
|
||
|
27 11D-2 0.00000 0.00000
|
||
|
28 12F 0 0.00000 0.14297
|
||
|
29 12F+1 0.00000 0.00000
|
||
|
30 12F-1 0.59997 0.00000
|
||
|
31 12F+2 0.00000 0.96271
|
||
|
32 12F-2 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000
|
||
|
34 12F-3 -0.29057 0.00000
|
||
|
35 2 H 1S 0.57863 0.74499
|
||
|
36 2S -2.52842 -3.53118
|
||
|
37 3S -0.73259 -0.80487
|
||
|
38 4PX 0.00000 0.00000
|
||
|
39 4PY -0.33191 -0.34807
|
||
|
40 4PZ 0.32066 0.27267
|
||
|
41 5PX 0.00000 0.00000
|
||
|
42 5PY 1.35171 1.86665
|
||
|
43 5PZ -1.35145 -1.58597
|
||
|
44 6D 0 -0.22227 -0.12864
|
||
|
45 6D+1 0.00000 0.00000
|
||
|
46 6D-1 0.79482 0.71010
|
||
|
47 6D+2 0.36490 0.50347
|
||
|
48 6D-2 0.00000 0.00000
|
||
|
49 3 H 1S -0.57863 0.74499
|
||
|
50 2S 2.52842 -3.53118
|
||
|
51 3S 0.73259 -0.80487
|
||
|
52 4PX 0.00000 0.00000
|
||
|
53 4PY -0.33191 0.34807
|
||
|
54 4PZ -0.32066 0.27267
|
||
|
55 5PX 0.00000 0.00000
|
||
|
56 5PY 1.35171 -1.86665
|
||
|
57 5PZ 1.35145 -1.58597
|
||
|
58 6D 0 0.22227 -0.12864
|
||
|
59 6D+1 0.00000 0.00000
|
||
|
60 6D-1 0.79482 -0.71010
|
||
|
61 6D+2 -0.36490 0.50347
|
||
|
62 6D-2 0.00000 0.00000
|
||
|
Alpha Density Matrix:
|
||
|
1 2 3 4 5
|
||
|
1 1 Si 1S 1.07976
|
||
|
2 2S -0.29225 1.07419
|
||
|
3 3S 0.03961 -0.15404 0.30361
|
||
|
4 4S -0.00893 0.02822 0.04609 0.00984
|
||
|
5 5S 0.02159 -0.08761 0.19669 0.03315 0.17291
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PZ -0.00279 0.01280 -0.02202 -0.00826 -0.04838
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00708 -0.02990 0.07285 0.01619 0.12880
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00145 -0.00537 0.00941 0.00155 0.01588
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00949 -0.03842 0.08383 0.01607 0.10781
|
||
|
18 10D 0 -0.00015 0.00067 -0.00132 -0.00046 -0.00530
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00028 -0.00125 0.00307 0.00094 0.00984
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00022 -0.00078 -0.00036 -0.00034 -0.00431
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 -0.00050 0.00183 -0.00135 0.00027 0.00625
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12F 0 0.00000 0.00005 -0.00044 -0.00020 -0.00248
|
||
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12F+2 0.00058 -0.00220 0.00348 0.00035 -0.00036
|
||
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 2 H 1S 0.00293 -0.01119 0.02312 0.00212 -0.00919
|
||
|
36 2S 0.00378 -0.01450 0.03464 0.00297 -0.01941
|
||
|
37 3S -0.00007 0.00107 -0.00460 -0.00248 -0.03226
|
||
|
38 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 4PY -0.00020 0.00077 -0.00166 -0.00019 0.00006
|
||
|
40 4PZ 0.00027 -0.00104 0.00227 0.00033 0.00104
|
||
|
41 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 5PY -0.00014 0.00058 -0.00308 -0.00040 -0.00004
|
||
|
43 5PZ 0.00036 -0.00144 0.00485 0.00076 0.00269
|
||
|
44 6D 0 0.00003 -0.00011 0.00031 0.00006 0.00030
|
||
|
45 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 6D-1 -0.00007 0.00020 -0.00084 -0.00011 -0.00007
|
||
|
47 6D+2 -0.00001 0.00000 -0.00030 -0.00004 0.00007
|
||
|
48 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 3 H 1S 0.00293 -0.01119 0.02312 0.00212 -0.00919
|
||
|
50 2S 0.00378 -0.01450 0.03464 0.00297 -0.01941
|
||
|
51 3S -0.00007 0.00107 -0.00460 -0.00248 -0.03226
|
||
|
52 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 4PY 0.00020 -0.00077 0.00166 0.00019 -0.00006
|
||
|
54 4PZ 0.00027 -0.00104 0.00227 0.00033 0.00104
|
||
|
55 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 5PY 0.00014 -0.00058 0.00308 0.00040 0.00004
|
||
|
57 5PZ 0.00036 -0.00144 0.00485 0.00076 0.00269
|
||
|
58 6D 0 0.00003 -0.00011 0.00031 0.00006 0.00030
|
||
|
59 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 6D-1 0.00007 -0.00020 0.00084 0.00011 0.00007
|
||
|
61 6D+2 -0.00001 0.00000 -0.00030 -0.00004 0.00007
|
||
|
62 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 7 8 9 10
|
||
|
6 6PX 0.84449
|
||
|
7 6PY 0.00000 0.86794
|
||
|
8 6PZ 0.00000 0.00000 0.87702
|
||
|
9 7PX 0.00290 0.00000 0.00000 0.00001
|
||
|
10 7PY 0.00000 -0.04308 0.00000 0.00000 0.11806
|
||
|
11 7PZ 0.00000 0.00000 -0.06205 0.00000 0.00000
|
||
|
12 8PX 0.12471 0.00000 0.00000 0.00043 0.00000
|
||
|
13 8PY 0.00000 0.11636 0.00000 0.00000 0.01293
|
||
|
14 8PZ 0.00000 0.00000 0.11216 0.00000 0.00000
|
||
|
15 9PX 0.00020 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 -0.02031 0.00000 0.00000 0.05020
|
||
|
17 9PZ 0.00000 0.00000 -0.04598 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00401 0.00000 0.00000
|
||
|
19 10D+1 0.00067 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.01156 0.00000 0.00000 -0.02822
|
||
|
21 10D+2 0.00000 0.00000 -0.00595 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00215 0.00000 0.00000
|
||
|
24 11D+1 -0.00073 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00985 0.00000 0.00000 -0.02756
|
||
|
26 11D+2 0.00000 0.00000 -0.00510 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12F 0 0.00000 0.00000 0.00143 0.00000 0.00000
|
||
|
29 12F+1 -0.00026 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12F-1 0.00000 -0.00269 0.00000 0.00000 0.00719
|
||
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45 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 6D-1 -0.00065 -0.00038 0.00000 0.00002 -0.00001
|
||
|
47 6D+2 -0.00013 -0.00006 0.00000 0.00001 0.00000
|
||
|
48 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 3 H 1S -0.00409 -0.00609 0.00000 -0.00038 -0.00025
|
||
|
50 2S -0.00465 -0.00823 0.00000 -0.00067 -0.00040
|
||
|
51 3S -0.00823 -0.00654 0.00000 -0.00029 -0.00053
|
||
|
52 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 4PY 0.00067 0.00029 0.00000 -0.00003 0.00001
|
||
|
54 4PZ -0.00040 -0.00053 0.00000 -0.00001 0.00000
|
||
|
55 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 5PY 0.00247 0.00144 0.00000 -0.00007 0.00005
|
||
|
57 5PZ -0.00051 -0.00087 0.00000 -0.00002 0.00001
|
||
|
58 6D 0 -0.00022 -0.00019 0.00000 0.00000 0.00000
|
||
|
59 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 6D-1 0.00042 0.00021 0.00000 -0.00002 0.00001
|
||
|
61 6D+2 -0.00043 -0.00028 0.00000 0.00001 -0.00001
|
||
|
62 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 42 43 44 45
|
||
|
41 5PX 0.00000
|
||
|
42 5PY 0.00000 0.00012
|
||
|
43 5PZ 0.00000 -0.00006 0.00013
|
||
|
44 6D 0 0.00000 0.00000 0.00001 0.00000
|
||
|
45 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 6D-1 0.00000 0.00003 -0.00002 0.00000 0.00000
|
||
|
47 6D+2 0.00000 0.00002 0.00000 0.00000 0.00000
|
||
|
48 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 3 H 1S 0.00000 -0.00147 -0.00030 -0.00013 0.00000
|
||
|
50 2S 0.00000 -0.00247 -0.00051 -0.00022 0.00000
|
||
|
51 3S 0.00000 -0.00144 -0.00087 -0.00019 0.00000
|
||
|
52 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 4PY 0.00000 -0.00007 0.00002 0.00000 0.00000
|
||
|
54 4PZ 0.00000 -0.00005 0.00001 0.00000 0.00000
|
||
|
55 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 5PY 0.00000 -0.00012 0.00008 0.00000 0.00000
|
||
|
57 5PZ 0.00000 -0.00008 0.00004 0.00000 0.00000
|
||
|
58 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 6D-1 0.00000 -0.00003 0.00001 0.00000 0.00000
|
||
|
61 6D+2 0.00000 0.00001 -0.00001 0.00000 0.00000
|
||
|
62 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 47 48 49 50
|
||
|
46 6D-1 0.00001
|
||
|
47 6D+2 0.00000 0.00000
|
||
|
48 6D-2 0.00000 0.00000 0.00000
|
||
|
49 3 H 1S -0.00025 -0.00026 0.00000 0.03251
|
||
|
50 2S -0.00042 -0.00043 0.00000 0.05403 0.08996
|
||
|
51 3S -0.00021 -0.00028 0.00000 0.03658 0.06123
|
||
|
52 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 4PY -0.00002 -0.00001 0.00000 0.00108 0.00181
|
||
|
54 4PZ -0.00001 -0.00001 0.00000 0.00105 0.00171
|
||
|
55 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 5PY -0.00003 -0.00001 0.00000 0.00110 0.00187
|
||
|
57 5PZ -0.00001 -0.00001 0.00000 0.00153 0.00247
|
||
|
58 6D 0 0.00000 0.00000 0.00000 0.00008 0.00012
|
||
|
59 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 6D-1 -0.00001 0.00000 0.00000 0.00039 0.00065
|
||
|
61 6D+2 0.00000 0.00000 0.00000 -0.00007 -0.00013
|
||
|
62 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 52 53 54 55
|
||
|
51 3S 0.04445
|
||
|
52 4PX 0.00000 0.00000
|
||
|
53 4PY 0.00112 0.00000 0.00004
|
||
|
54 4PZ 0.00102 0.00000 0.00004 0.00004
|
||
|
55 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 5PY 0.00100 0.00000 0.00006 0.00003 0.00000
|
||
|
57 5PZ 0.00132 0.00000 0.00006 0.00007 0.00000
|
||
|
58 6D 0 0.00006 0.00000 0.00000 0.00001 0.00000
|
||
|
59 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 6D-1 0.00038 0.00000 0.00002 0.00001 0.00000
|
||
|
61 6D+2 -0.00006 0.00000 -0.00001 0.00000 0.00000
|
||
|
62 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 57 58 59 60
|
||
|
56 5PY 0.00012
|
||
|
57 5PZ 0.00006 0.00013
|
||
|
58 6D 0 0.00000 0.00001 0.00000
|
||
|
59 6D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
60 6D-1 0.00003 0.00002 0.00000 0.00000 0.00001
|
||
|
61 6D+2 -0.00002 0.00000 0.00000 0.00000 0.00000
|
||
|
62 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 62
|
||
|
61 6D+2 0.00000
|
||
|
62 6D-2 0.00000 0.00000
|
||
|
Beta Density Matrix:
|
||
|
1 2 3 4 5
|
||
|
1 1 Si 1S 1.07976
|
||
|
2 2S -0.29225 1.07419
|
||
|
3 3S 0.03961 -0.15404 0.30361
|
||
|
4 4S -0.00893 0.02822 0.04609 0.00984
|
||
|
5 5S 0.02159 -0.08761 0.19669 0.03315 0.17291
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PZ -0.00279 0.01280 -0.02202 -0.00826 -0.04838
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00708 -0.02990 0.07285 0.01619 0.12880
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00145 -0.00537 0.00941 0.00155 0.01588
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00949 -0.03842 0.08383 0.01607 0.10781
|
||
|
18 10D 0 -0.00015 0.00067 -0.00132 -0.00046 -0.00530
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00028 -0.00125 0.00307 0.00094 0.00984
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00022 -0.00078 -0.00036 -0.00034 -0.00431
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 -0.00050 0.00183 -0.00135 0.00027 0.00625
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12F 0 0.00000 0.00005 -0.00044 -0.00020 -0.00248
|
||
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12F+2 0.00058 -0.00220 0.00348 0.00035 -0.00036
|
||
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 2 H 1S 0.00293 -0.01119 0.02312 0.00212 -0.00919
|
||
|
36 2S 0.00378 -0.01450 0.03464 0.00297 -0.01941
|
||
|
37 3S -0.00007 0.00107 -0.00460 -0.00248 -0.03226
|
||
|
38 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 4PY -0.00020 0.00077 -0.00166 -0.00019 0.00006
|
||
|
40 4PZ 0.00027 -0.00104 0.00227 0.00033 0.00104
|
||
|
41 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 5PY -0.00014 0.00058 -0.00308 -0.00040 -0.00004
|
||
|
43 5PZ 0.00036 -0.00144 0.00485 0.00076 0.00269
|
||
|
44 6D 0 0.00003 -0.00011 0.00031 0.00006 0.00030
|
||
|
45 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 6D-1 -0.00007 0.00020 -0.00084 -0.00011 -0.00007
|
||
|
47 6D+2 -0.00001 0.00000 -0.00030 -0.00004 0.00007
|
||
|
48 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 3 H 1S 0.00293 -0.01119 0.02312 0.00212 -0.00919
|
||
|
50 2S 0.00378 -0.01450 0.03464 0.00297 -0.01941
|
||
|
51 3S -0.00007 0.00107 -0.00460 -0.00248 -0.03226
|
||
|
52 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 4PY 0.00020 -0.00077 0.00166 0.00019 -0.00006
|
||
|
54 4PZ 0.00027 -0.00104 0.00227 0.00033 0.00104
|
||
|
55 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 5PY 0.00014 -0.00058 0.00308 0.00040 0.00004
|
||
|
57 5PZ 0.00036 -0.00144 0.00485 0.00076 0.00269
|
||
|
58 6D 0 0.00003 -0.00011 0.00031 0.00006 0.00030
|
||
|
59 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 6D-1 0.00007 -0.00020 0.00084 0.00011 0.00007
|
||
|
61 6D+2 -0.00001 0.00000 -0.00030 -0.00004 0.00007
|
||
|
62 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 7 8 9 10
|
||
|
6 6PX 0.84449
|
||
|
7 6PY 0.00000 0.86794
|
||
|
8 6PZ 0.00000 0.00000 0.87702
|
||
|
9 7PX 0.00290 0.00000 0.00000 0.00001
|
||
|
10 7PY 0.00000 -0.04308 0.00000 0.00000 0.11806
|
||
|
11 7PZ 0.00000 0.00000 -0.06205 0.00000 0.00000
|
||
|
12 8PX 0.12471 0.00000 0.00000 0.00043 0.00000
|
||
|
13 8PY 0.00000 0.11636 0.00000 0.00000 0.01293
|
||
|
14 8PZ 0.00000 0.00000 0.11216 0.00000 0.00000
|
||
|
15 9PX 0.00020 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 -0.02031 0.00000 0.00000 0.05020
|
||
|
17 9PZ 0.00000 0.00000 -0.04598 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00401 0.00000 0.00000
|
||
|
19 10D+1 0.00067 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.01156 0.00000 0.00000 -0.02822
|
||
|
21 10D+2 0.00000 0.00000 -0.00595 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00215 0.00000 0.00000
|
||
|
24 11D+1 -0.00073 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00985 0.00000 0.00000 -0.02756
|
||
|
26 11D+2 0.00000 0.00000 -0.00510 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12F 0 0.00000 0.00000 0.00143 0.00000 0.00000
|
||
|
29 12F+1 -0.00026 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12F-1 0.00000 -0.00269 0.00000 0.00000 0.00719
|
||
|
31 12F+2 0.00000 0.00000 0.00171 0.00000 0.00000
|
||
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 12F+3 0.00025 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00079 0.00000 0.00000 -0.00179
|
||
|
35 2 H 1S 0.00000 -0.01769 0.01545 0.00000 0.04591
|
||
|
36 2S 0.00000 -0.03011 0.02788 0.00000 0.07472
|
||
|
37 3S 0.00000 -0.02192 0.02187 0.00000 0.05485
|
||
|
38 4PX 0.00005 0.00000 0.00000 0.00000 0.00000
|
||
|
39 4PY 0.00000 0.00024 -0.00054 0.00000 -0.00090
|
||
|
40 4PZ 0.00000 -0.00049 0.00002 0.00000 0.00167
|
||
|
41 5PX 0.00027 0.00000 0.00000 0.00000 0.00000
|
||
|
42 5PY 0.00000 0.00019 -0.00114 0.00000 0.00048
|
||
|
43 5PZ 0.00000 -0.00118 0.00005 0.00000 0.00235
|
||
|
44 6D 0 0.00000 -0.00011 -0.00012 0.00000 0.00027
|
||
|
45 6D+1 0.00003 0.00000 0.00000 0.00000 0.00000
|
||
|
46 6D-1 0.00000 0.00026 -0.00037 0.00000 -0.00018
|
||
|
47 6D+2 0.00000 0.00001 -0.00022 0.00000 0.00024
|
||
|
48 6D-2 -0.00004 0.00000 0.00000 0.00000 0.00000
|
||
|
49 3 H 1S 0.00000 0.01769 0.01545 0.00000 -0.04591
|
||
|
50 2S 0.00000 0.03011 0.02788 0.00000 -0.07472
|
||
|
51 3S 0.00000 0.02192 0.02187 0.00000 -0.05485
|
||
|
52 4PX 0.00005 0.00000 0.00000 0.00000 0.00000
|
||
|
53 4PY 0.00000 0.00024 0.00054 0.00000 -0.00090
|
||
|
54 4PZ 0.00000 0.00049 0.00002 0.00000 -0.00167
|
||
|
55 5PX 0.00027 0.00000 0.00000 0.00000 0.00000
|
||
|
56 5PY 0.00000 0.00019 0.00114 0.00000 0.00048
|
||
|
57 5PZ 0.00000 0.00118 0.00005 0.00000 -0.00235
|
||
|
58 6D 0 0.00000 0.00011 -0.00012 0.00000 -0.00027
|
||
|
59 6D+1 0.00003 0.00000 0.00000 0.00000 0.00000
|
||
|
60 6D-1 0.00000 0.00026 0.00037 0.00000 -0.00018
|
||
|
61 6D+2 0.00000 -0.00001 -0.00022 0.00000 -0.00024
|
||
|
62 6D-2 0.00004 0.00000 0.00000 0.00000 0.00000
|
||
|
11 12 13 14 15
|
||
|
11 7PZ 0.16411
|
||
|
12 8PX 0.00000 0.01842
|
||
|
13 8PY 0.00000 0.00000 0.01862
|
||
|
14 8PZ 0.02051 0.00000 0.00000 0.01941
|
||
|
15 9PX 0.00000 0.00003 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00521 0.00000 0.00000
|
||
|
17 9PZ 0.11626 0.00000 0.00000 0.01419 0.00000
|
||
|
18 10D 0 -0.00830 0.00000 0.00000 -0.00092 0.00000
|
||
|
19 10D+1 0.00000 0.00010 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 -0.00291 0.00000 0.00000
|
||
|
21 10D+2 0.01484 0.00000 0.00000 0.00181 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 -0.00741 0.00000 0.00000 -0.00102 0.00000
|
||
|
24 11D+1 0.00000 -0.00011 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 -0.00305 0.00000 0.00000
|
||
|
26 11D+2 0.01247 0.00000 0.00000 0.00151 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12F 0 -0.00405 0.00000 0.00000 -0.00052 0.00000
|
||
|
29 12F+1 0.00000 -0.00004 0.00000 0.00000 0.00000
|
||
|
30 12F-1 0.00000 0.00000 0.00078 0.00000 0.00000
|
||
|
31 12F+2 -0.00386 0.00000 0.00000 -0.00046 0.00000
|
||
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00004 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 -0.00018 0.00000 0.00000
|
||
|
35 2 H 1S -0.03791 0.00000 0.00489 -0.00466 0.00000
|
||
|
36 2S -0.06697 0.00000 0.00778 -0.00814 0.00000
|
||
|
37 3S -0.05372 0.00000 0.00574 -0.00653 0.00000
|
||
|
38 4PX 0.00000 0.00001 0.00000 0.00000 0.00000
|
||
|
39 4PY 0.00164 0.00000 -0.00011 0.00022 0.00000
|
||
|
40 4PZ -0.00023 0.00000 0.00020 -0.00004 0.00000
|
||
|
41 5PX 0.00000 0.00004 0.00000 0.00000 0.00000
|
||
|
42 5PY 0.00279 0.00000 0.00010 0.00035 0.00000
|
||
|
43 5PZ 0.00034 0.00000 0.00021 0.00006 0.00000
|
||
|
44 6D 0 0.00024 0.00000 0.00003 0.00003 0.00000
|
||
|
45 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 6D-1 0.00065 0.00000 0.00001 0.00007 0.00000
|
||
|
47 6D+2 0.00041 0.00000 0.00004 0.00004 0.00000
|
||
|
48 6D-2 0.00000 -0.00001 0.00000 0.00000 0.00000
|
||
|
49 3 H 1S -0.03791 0.00000 -0.00489 -0.00466 0.00000
|
||
|
50 2S -0.06697 0.00000 -0.00778 -0.00814 0.00000
|
||
|
51 3S -0.05372 0.00000 -0.00574 -0.00653 0.00000
|
||
|
52 4PX 0.00000 0.00001 0.00000 0.00000 0.00000
|
||
|
53 4PY -0.00164 0.00000 -0.00011 -0.00022 0.00000
|
||
|
54 4PZ -0.00023 0.00000 -0.00020 -0.00004 0.00000
|
||
|
55 5PX 0.00000 0.00004 0.00000 0.00000 0.00000
|
||
|
56 5PY -0.00279 0.00000 0.00010 -0.00035 0.00000
|
||
|
57 5PZ 0.00034 0.00000 -0.00021 0.00006 0.00000
|
||
|
58 6D 0 0.00024 0.00000 -0.00003 0.00003 0.00000
|
||
|
59 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 6D-1 -0.00065 0.00000 0.00001 -0.00007 0.00000
|
||
|
61 6D+2 0.00041 0.00000 -0.00004 0.00004 0.00000
|
||
|
62 6D-2 0.00000 0.00001 0.00000 0.00000 0.00000
|
||
|
16 17 18 19 20
|
||
|
16 9PY 0.02135
|
||
|
17 9PZ 0.00000 0.08619
|
||
|
18 10D 0 0.00000 -0.00560 0.00044
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 -0.01200 0.00000 0.00000 0.00000 0.00675
|
||
|
21 10D+2 0.00000 0.01009 -0.00078 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 -0.00490 0.00040 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 -0.01172 0.00000 0.00000 0.00000 0.00659
|
||
|
26 11D+2 0.00000 0.00802 -0.00069 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12F 0 0.00000 -0.00271 0.00022 0.00000 0.00000
|
||
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12F-1 0.00306 0.00000 0.00000 0.00000 -0.00172
|
||
|
31 12F+2 0.00000 -0.00212 0.00024 0.00000 0.00000
|
||
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 -0.00076 0.00000 0.00000 0.00000 0.00043
|
||
|
35 2 H 1S 0.01952 -0.02211 0.00227 0.00000 -0.01097
|
||
|
36 2S 0.03178 -0.03981 0.00395 0.00000 -0.01786
|
||
|
37 3S 0.02333 -0.03578 0.00289 0.00000 -0.01311
|
||
|
38 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 4PY -0.00038 0.00088 -0.00010 0.00000 0.00022
|
||
|
40 4PZ 0.00071 0.00012 0.00003 0.00000 -0.00040
|
||
|
41 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 5PY 0.00020 0.00146 -0.00018 0.00000 -0.00011
|
||
|
43 5PZ 0.00100 0.00080 0.00002 0.00000 -0.00056
|
||
|
44 6D 0 0.00011 0.00020 -0.00001 0.00000 -0.00006
|
||
|
45 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 6D-1 -0.00008 0.00033 -0.00004 0.00000 0.00004
|
||
|
47 6D+2 0.00010 0.00023 -0.00002 0.00000 -0.00006
|
||
|
48 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 3 H 1S -0.01952 -0.02211 0.00227 0.00000 0.01097
|
||
|
50 2S -0.03178 -0.03981 0.00395 0.00000 0.01786
|
||
|
51 3S -0.02333 -0.03578 0.00289 0.00000 0.01311
|
||
|
52 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 4PY -0.00038 -0.00088 0.00010 0.00000 0.00022
|
||
|
54 4PZ -0.00071 0.00012 0.00003 0.00000 0.00040
|
||
|
55 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 5PY 0.00020 -0.00146 0.00018 0.00000 -0.00011
|
||
|
57 5PZ -0.00100 0.00080 0.00002 0.00000 0.00056
|
||
|
58 6D 0 -0.00011 0.00020 -0.00001 0.00000 0.00006
|
||
|
59 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 6D-1 -0.00008 -0.00033 0.00004 0.00000 0.00004
|
||
|
61 6D+2 -0.00010 0.00023 -0.00002 0.00000 0.00006
|
||
|
62 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 22 23 24 25
|
||
|
21 10D+2 0.00139
|
||
|
22 10D-2 0.00000 0.00000
|
||
|
23 11D 0 -0.00071 0.00000 0.00037
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00643
|
||
|
26 11D+2 0.00122 0.00000 -0.00064 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12F 0 -0.00038 0.00000 0.00020 0.00000 0.00000
|
||
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 -0.00168
|
||
|
31 12F+2 -0.00042 0.00000 0.00023 0.00000 0.00000
|
||
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00042
|
||
|
35 2 H 1S -0.00395 0.00000 0.00214 0.00000 -0.01072
|
||
|
36 2S -0.00689 0.00000 0.00372 0.00000 -0.01744
|
||
|
37 3S -0.00511 0.00000 0.00263 0.00000 -0.01280
|
||
|
38 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 4PY 0.00018 0.00000 -0.00010 0.00000 0.00021
|
||
|
40 4PZ -0.00005 0.00000 0.00004 0.00000 -0.00039
|
||
|
41 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 5PY 0.00031 0.00000 -0.00017 0.00000 -0.00011
|
||
|
43 5PZ -0.00003 0.00000 0.00003 0.00000 -0.00055
|
||
|
44 6D 0 0.00002 0.00000 -0.00001 0.00000 -0.00006
|
||
|
45 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 6D-1 0.00007 0.00000 -0.00004 0.00000 0.00004
|
||
|
47 6D+2 0.00004 0.00000 -0.00002 0.00000 -0.00005
|
||
|
48 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 3 H 1S -0.00395 0.00000 0.00214 0.00000 0.01072
|
||
|
50 2S -0.00689 0.00000 0.00372 0.00000 0.01744
|
||
|
51 3S -0.00511 0.00000 0.00263 0.00000 0.01280
|
||
|
52 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 4PY -0.00018 0.00000 0.00010 0.00000 0.00021
|
||
|
54 4PZ -0.00005 0.00000 0.00004 0.00000 0.00039
|
||
|
55 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 5PY -0.00031 0.00000 0.00017 0.00000 -0.00011
|
||
|
57 5PZ -0.00003 0.00000 0.00003 0.00000 0.00055
|
||
|
58 6D 0 0.00002 0.00000 -0.00001 0.00000 0.00006
|
||
|
59 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 6D-1 -0.00007 0.00000 0.00004 0.00000 0.00004
|
||
|
61 6D+2 0.00004 0.00000 -0.00002 0.00000 0.00005
|
||
|
62 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 27 28 29 30
|
||
|
26 11D+2 0.00112
|
||
|
27 11D-2 0.00000 0.00000
|
||
|
28 12F 0 -0.00034 0.00000 0.00011
|
||
|
29 12F+1 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00044
|
||
|
31 12F+2 -0.00043 0.00000 0.00012 0.00000 0.00000
|
||
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 -0.00011
|
||
|
35 2 H 1S -0.00389 0.00000 0.00113 0.00000 0.00280
|
||
|
36 2S -0.00672 0.00000 0.00197 0.00000 0.00455
|
||
|
37 3S -0.00457 0.00000 0.00142 0.00000 0.00334
|
||
|
38 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 4PY 0.00019 0.00000 -0.00005 0.00000 -0.00005
|
||
|
40 4PZ -0.00008 0.00000 0.00002 0.00000 0.00010
|
||
|
41 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 5PY 0.00032 0.00000 -0.00009 0.00000 0.00003
|
||
|
43 5PZ -0.00009 0.00000 0.00001 0.00000 0.00014
|
||
|
44 6D 0 0.00001 0.00000 0.00000 0.00000 0.00002
|
||
|
45 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 6D-1 0.00008 0.00000 -0.00002 0.00000 -0.00001
|
||
|
47 6D+2 0.00004 0.00000 -0.00001 0.00000 0.00001
|
||
|
48 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 3 H 1S -0.00389 0.00000 0.00113 0.00000 -0.00280
|
||
|
50 2S -0.00672 0.00000 0.00197 0.00000 -0.00455
|
||
|
51 3S -0.00457 0.00000 0.00142 0.00000 -0.00334
|
||
|
52 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 4PY -0.00019 0.00000 0.00005 0.00000 -0.00005
|
||
|
54 4PZ -0.00008 0.00000 0.00002 0.00000 -0.00010
|
||
|
55 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 5PY -0.00032 0.00000 0.00009 0.00000 0.00003
|
||
|
57 5PZ -0.00009 0.00000 0.00001 0.00000 -0.00014
|
||
|
58 6D 0 0.00001 0.00000 0.00000 0.00000 -0.00002
|
||
|
59 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 6D-1 -0.00008 0.00000 0.00002 0.00000 -0.00001
|
||
|
61 6D+2 0.00004 0.00000 -0.00001 0.00000 -0.00001
|
||
|
62 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 32 33 34 35
|
||
|
31 12F+2 0.00019
|
||
|
32 12F-2 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00000 0.00003
|
||
|
35 2 H 1S 0.00166 0.00000 0.00000 -0.00070 0.03251
|
||
|
36 2S 0.00281 0.00000 0.00000 -0.00113 0.05403
|
||
|
37 3S 0.00163 0.00000 0.00000 -0.00083 0.03658
|
||
|
38 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 4PY -0.00008 0.00000 0.00000 0.00001 -0.00108
|
||
|
40 4PZ 0.00005 0.00000 0.00000 -0.00003 0.00105
|
||
|
41 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 5PY -0.00015 0.00000 0.00000 -0.00001 -0.00110
|
||
|
43 5PZ 0.00008 0.00000 0.00000 -0.00004 0.00153
|
||
|
44 6D 0 0.00000 0.00000 0.00000 0.00000 0.00008
|
||
|
45 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 6D-1 -0.00004 0.00000 0.00000 0.00000 -0.00039
|
||
|
47 6D+2 -0.00002 0.00000 0.00000 0.00000 -0.00007
|
||
|
48 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 3 H 1S 0.00166 0.00000 0.00000 0.00070 -0.00321
|
||
|
50 2S 0.00281 0.00000 0.00000 0.00113 -0.00409
|
||
|
51 3S 0.00163 0.00000 0.00000 0.00083 -0.00609
|
||
|
52 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 4PY 0.00008 0.00000 0.00000 0.00001 0.00038
|
||
|
54 4PZ 0.00005 0.00000 0.00000 0.00003 -0.00025
|
||
|
55 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 5PY 0.00015 0.00000 0.00000 -0.00001 0.00147
|
||
|
57 5PZ 0.00008 0.00000 0.00000 0.00004 -0.00030
|
||
|
58 6D 0 0.00000 0.00000 0.00000 0.00000 -0.00013
|
||
|
59 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 6D-1 0.00004 0.00000 0.00000 0.00000 0.00025
|
||
|
61 6D+2 -0.00002 0.00000 0.00000 0.00000 -0.00026
|
||
|
62 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 37 38 39 40
|
||
|
36 2S 0.08996
|
||
|
37 3S 0.06123 0.04445
|
||
|
38 4PX 0.00000 0.00000 0.00000
|
||
|
39 4PY -0.00181 -0.00112 0.00000 0.00004
|
||
|
40 4PZ 0.00171 0.00102 0.00000 -0.00004 0.00004
|
||
|
41 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 5PY -0.00187 -0.00100 0.00000 0.00006 -0.00003
|
||
|
43 5PZ 0.00247 0.00132 0.00000 -0.00006 0.00007
|
||
|
44 6D 0 0.00012 0.00006 0.00000 0.00000 0.00001
|
||
|
45 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 6D-1 -0.00065 -0.00038 0.00000 0.00002 -0.00001
|
||
|
47 6D+2 -0.00013 -0.00006 0.00000 0.00001 0.00000
|
||
|
48 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 3 H 1S -0.00409 -0.00609 0.00000 -0.00038 -0.00025
|
||
|
50 2S -0.00465 -0.00823 0.00000 -0.00067 -0.00040
|
||
|
51 3S -0.00823 -0.00654 0.00000 -0.00029 -0.00053
|
||
|
52 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 4PY 0.00067 0.00029 0.00000 -0.00003 0.00001
|
||
|
54 4PZ -0.00040 -0.00053 0.00000 -0.00001 0.00000
|
||
|
55 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 5PY 0.00247 0.00144 0.00000 -0.00007 0.00005
|
||
|
57 5PZ -0.00051 -0.00087 0.00000 -0.00002 0.00001
|
||
|
58 6D 0 -0.00022 -0.00019 0.00000 0.00000 0.00000
|
||
|
59 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 6D-1 0.00042 0.00021 0.00000 -0.00002 0.00001
|
||
|
61 6D+2 -0.00043 -0.00028 0.00000 0.00001 -0.00001
|
||
|
62 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 42 43 44 45
|
||
|
41 5PX 0.00000
|
||
|
42 5PY 0.00000 0.00012
|
||
|
43 5PZ 0.00000 -0.00006 0.00013
|
||
|
44 6D 0 0.00000 0.00000 0.00001 0.00000
|
||
|
45 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 6D-1 0.00000 0.00003 -0.00002 0.00000 0.00000
|
||
|
47 6D+2 0.00000 0.00002 0.00000 0.00000 0.00000
|
||
|
48 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 3 H 1S 0.00000 -0.00147 -0.00030 -0.00013 0.00000
|
||
|
50 2S 0.00000 -0.00247 -0.00051 -0.00022 0.00000
|
||
|
51 3S 0.00000 -0.00144 -0.00087 -0.00019 0.00000
|
||
|
52 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 4PY 0.00000 -0.00007 0.00002 0.00000 0.00000
|
||
|
54 4PZ 0.00000 -0.00005 0.00001 0.00000 0.00000
|
||
|
55 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 5PY 0.00000 -0.00012 0.00008 0.00000 0.00000
|
||
|
57 5PZ 0.00000 -0.00008 0.00004 0.00000 0.00000
|
||
|
58 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 6D-1 0.00000 -0.00003 0.00001 0.00000 0.00000
|
||
|
61 6D+2 0.00000 0.00001 -0.00001 0.00000 0.00000
|
||
|
62 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 47 48 49 50
|
||
|
46 6D-1 0.00001
|
||
|
47 6D+2 0.00000 0.00000
|
||
|
48 6D-2 0.00000 0.00000 0.00000
|
||
|
49 3 H 1S -0.00025 -0.00026 0.00000 0.03251
|
||
|
50 2S -0.00042 -0.00043 0.00000 0.05403 0.08996
|
||
|
51 3S -0.00021 -0.00028 0.00000 0.03658 0.06123
|
||
|
52 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 4PY -0.00002 -0.00001 0.00000 0.00108 0.00181
|
||
|
54 4PZ -0.00001 -0.00001 0.00000 0.00105 0.00171
|
||
|
55 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 5PY -0.00003 -0.00001 0.00000 0.00110 0.00187
|
||
|
57 5PZ -0.00001 -0.00001 0.00000 0.00153 0.00247
|
||
|
58 6D 0 0.00000 0.00000 0.00000 0.00008 0.00012
|
||
|
59 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 6D-1 -0.00001 0.00000 0.00000 0.00039 0.00065
|
||
|
61 6D+2 0.00000 0.00000 0.00000 -0.00007 -0.00013
|
||
|
62 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 52 53 54 55
|
||
|
51 3S 0.04445
|
||
|
52 4PX 0.00000 0.00000
|
||
|
53 4PY 0.00112 0.00000 0.00004
|
||
|
54 4PZ 0.00102 0.00000 0.00004 0.00004
|
||
|
55 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 5PY 0.00100 0.00000 0.00006 0.00003 0.00000
|
||
|
57 5PZ 0.00132 0.00000 0.00006 0.00007 0.00000
|
||
|
58 6D 0 0.00006 0.00000 0.00000 0.00001 0.00000
|
||
|
59 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 6D-1 0.00038 0.00000 0.00002 0.00001 0.00000
|
||
|
61 6D+2 -0.00006 0.00000 -0.00001 0.00000 0.00000
|
||
|
62 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 57 58 59 60
|
||
|
56 5PY 0.00012
|
||
|
57 5PZ 0.00006 0.00013
|
||
|
58 6D 0 0.00000 0.00001 0.00000
|
||
|
59 6D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
60 6D-1 0.00003 0.00002 0.00000 0.00000 0.00001
|
||
|
61 6D+2 -0.00002 0.00000 0.00000 0.00000 0.00000
|
||
|
62 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 62
|
||
|
61 6D+2 0.00000
|
||
|
62 6D-2 0.00000 0.00000
|
||
|
Full Mulliken population analysis:
|
||
|
1 2 3 4 5
|
||
|
1 1 Si 1S 2.15951
|
||
|
2 2S -0.15637 2.14837
|
||
|
3 3S -0.00267 -0.03861 0.60722
|
||
|
4 4S -0.00206 0.03733 0.06837 0.01968
|
||
|
5 5S 0.00144 -0.04145 0.33801 0.04055 0.34583
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
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||
|
38 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 4PY 0.00001 0.00000 -0.00001 0.00000 0.00002
|
||
|
40 4PZ 0.00002 0.00000 0.00001 0.00000 -0.00001
|
||
|
41 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 5PY -0.00001 0.00000 -0.00004 0.00000 -0.00001
|
||
|
43 5PZ 0.00003 0.00000 0.00001 0.00000 -0.00006
|
||
|
44 6D 0 0.00000 0.00000 0.00000 0.00000 -0.00001
|
||
|
45 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 6D-1 0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
47 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 3 H 1S 0.00076 0.00000 0.00017 0.00000 0.00132
|
||
|
50 2S 0.00174 0.00000 0.00022 0.00000 0.00167
|
||
|
51 3S 0.00038 0.00000 0.00003 0.00000 0.00021
|
||
|
52 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 4PY 0.00001 0.00000 -0.00001 0.00000 0.00002
|
||
|
54 4PZ 0.00002 0.00000 0.00001 0.00000 -0.00001
|
||
|
55 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 5PY -0.00001 0.00000 -0.00004 0.00000 -0.00001
|
||
|
57 5PZ 0.00003 0.00000 0.00001 0.00000 -0.00006
|
||
|
58 6D 0 0.00000 0.00000 0.00000 0.00000 -0.00001
|
||
|
59 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 6D-1 0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
61 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 32 33 34 35
|
||
|
31 12F+2 0.00038
|
||
|
32 12F-2 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00000 0.00005
|
||
|
35 2 H 1S 0.00086 0.00000 0.00000 0.00015 0.06501
|
||
|
36 2S 0.00113 0.00000 0.00000 0.00019 0.07632
|
||
|
37 3S 0.00011 0.00000 0.00000 0.00002 0.02733
|
||
|
38 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 4PY 0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
40 4PZ 0.00001 0.00000 0.00000 0.00001 0.00000
|
||
|
41 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 5PY -0.00002 0.00000 0.00000 0.00000 0.00000
|
||
|
43 5PZ 0.00001 0.00000 0.00000 0.00001 0.00000
|
||
|
44 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 3 H 1S 0.00086 0.00000 0.00000 0.00015 0.00000
|
||
|
50 2S 0.00113 0.00000 0.00000 0.00019 -0.00007
|
||
|
51 3S 0.00011 0.00000 0.00000 0.00002 -0.00091
|
||
|
52 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 4PY 0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
54 4PZ 0.00001 0.00000 0.00000 0.00001 0.00000
|
||
|
55 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 5PY -0.00002 0.00000 0.00000 0.00000 0.00006
|
||
|
57 5PZ 0.00001 0.00000 0.00000 0.00001 0.00000
|
||
|
58 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 37 38 39 40
|
||
|
36 2S 0.17991
|
||
|
37 3S 0.09660 0.08889
|
||
|
38 4PX 0.00000 0.00000 0.00000
|
||
|
39 4PY 0.00000 0.00000 0.00000 0.00009
|
||
|
40 4PZ 0.00000 0.00000 0.00000 0.00000 0.00009
|
||
|
41 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 5PY 0.00000 0.00000 0.00000 0.00008 0.00000
|
||
|
43 5PZ 0.00000 0.00000 0.00000 0.00000 0.00009
|
||
|
44 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 3 H 1S -0.00007 -0.00091 0.00000 0.00000 0.00000
|
||
|
50 2S -0.00058 -0.00344 0.00000 0.00002 0.00000
|
||
|
51 3S -0.00344 -0.00546 0.00000 0.00003 0.00000
|
||
|
52 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 4PY 0.00002 0.00003 0.00000 0.00000 0.00000
|
||
|
54 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 5PY 0.00057 0.00057 0.00000 0.00000 0.00000
|
||
|
57 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 6D 0 0.00001 0.00001 0.00000 0.00000 0.00000
|
||
|
59 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 6D+2 0.00002 0.00001 0.00000 0.00000 0.00000
|
||
|
62 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 42 43 44 45
|
||
|
41 5PX 0.00000
|
||
|
42 5PY 0.00000 0.00024
|
||
|
43 5PZ 0.00000 0.00000 0.00026
|
||
|
44 6D 0 0.00000 0.00000 0.00000 0.00000
|
||
|
45 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 3 H 1S 0.00000 0.00006 0.00000 0.00000 0.00000
|
||
|
50 2S 0.00000 0.00057 0.00000 0.00001 0.00000
|
||
|
51 3S 0.00000 0.00057 0.00000 0.00001 0.00000
|
||
|
52 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 5PY 0.00000 0.00005 0.00000 0.00000 0.00000
|
||
|
57 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 47 48 49 50
|
||
|
46 6D-1 0.00002
|
||
|
47 6D+2 0.00000 0.00000
|
||
|
48 6D-2 0.00000 0.00000 0.00000
|
||
|
49 3 H 1S 0.00000 0.00000 0.00000 0.06501
|
||
|
50 2S 0.00000 0.00002 0.00000 0.07632 0.17991
|
||
|
51 3S 0.00000 0.00001 0.00000 0.02733 0.09660
|
||
|
52 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 52 53 54 55
|
||
|
51 3S 0.08889
|
||
|
52 4PX 0.00000 0.00000
|
||
|
53 4PY 0.00000 0.00000 0.00009
|
||
|
54 4PZ 0.00000 0.00000 0.00000 0.00009
|
||
|
55 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 5PY 0.00000 0.00000 0.00008 0.00000 0.00000
|
||
|
57 5PZ 0.00000 0.00000 0.00000 0.00009 0.00000
|
||
|
58 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 57 58 59 60
|
||
|
56 5PY 0.00024
|
||
|
57 5PZ 0.00000 0.00026
|
||
|
58 6D 0 0.00000 0.00000 0.00000
|
||
|
59 6D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
60 6D-1 0.00000 0.00000 0.00000 0.00000 0.00002
|
||
|
61 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 62
|
||
|
61 6D+2 0.00000
|
||
|
62 6D-2 0.00000 0.00000
|
||
|
Gross orbital populations:
|
||
|
Total Alpha Beta Spin
|
||
|
1 1 Si 1S 1.99998 0.99999 0.99999 0.00000
|
||
|
2 2S 1.94563 0.97282 0.97282 0.00000
|
||
|
3 3S 1.03541 0.51771 0.51771 0.00000
|
||
|
4 4S 0.16465 0.08232 0.08232 0.00000
|
||
|
5 5S 0.55993 0.27996 0.27996 0.00000
|
||
|
6 6PX 1.82551 0.91275 0.91275 0.00000
|
||
|
7 6PY 1.84399 0.92199 0.92199 0.00000
|
||
|
8 6PZ 1.85036 0.92518 0.92518 0.00000
|
||
|
9 7PX 0.00131 0.00065 0.00065 0.00000
|
||
|
10 7PY 0.51649 0.25824 0.25824 0.00000
|
||
|
11 7PZ 0.67986 0.33993 0.33993 0.00000
|
||
|
12 8PX 0.17311 0.08656 0.08656 0.00000
|
||
|
13 8PY 0.18885 0.09442 0.09442 0.00000
|
||
|
14 8PZ 0.19969 0.09985 0.09985 0.00000
|
||
|
15 9PX 0.00003 0.00002 0.00002 0.00000
|
||
|
16 9PY 0.21700 0.10850 0.10850 0.00000
|
||
|
17 9PZ 0.47133 0.23566 0.23566 0.00000
|
||
|
18 10D 0 0.00497 0.00248 0.00248 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.07934 0.03967 0.03967 0.00000
|
||
|
21 10D+2 0.01527 0.00764 0.00764 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00308 0.00154 0.00154 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.05130 0.02565 0.02565 0.00000
|
||
|
26 11D+2 0.00957 0.00479 0.00479 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12F 0 0.00097 0.00049 0.00049 0.00000
|
||
|
29 12F+1 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12F-1 0.00715 0.00357 0.00357 0.00000
|
||
|
31 12F+2 0.00460 0.00230 0.00230 0.00000
|
||
|
32 12F-2 0.00000 0.00000 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00081 0.00041 0.00041 0.00000
|
||
|
35 2 H 1S 0.23498 0.11749 0.11749 0.00000
|
||
|
36 2S 0.54761 0.27380 0.27380 0.00000
|
||
|
37 3S 0.27759 0.13879 0.13879 0.00000
|
||
|
38 4PX 0.00000 0.00000 0.00000 0.00000
|
||
|
39 4PY 0.00127 0.00064 0.00064 0.00000
|
||
|
40 4PZ 0.00139 0.00070 0.00070 0.00000
|
||
|
41 5PX 0.00002 0.00001 0.00001 0.00000
|
||
|
42 5PY 0.00556 0.00278 0.00278 0.00000
|
||
|
43 5PZ 0.00600 0.00300 0.00300 0.00000
|
||
|
44 6D 0 0.00011 0.00006 0.00006 0.00000
|
||
|
45 6D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
46 6D-1 0.00024 0.00012 0.00012 0.00000
|
||
|
47 6D+2 0.00014 0.00007 0.00007 0.00000
|
||
|
48 6D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
49 3 H 1S 0.23498 0.11749 0.11749 0.00000
|
||
|
50 2S 0.54761 0.27380 0.27380 0.00000
|
||
|
51 3S 0.27759 0.13879 0.13879 0.00000
|
||
|
52 4PX 0.00000 0.00000 0.00000 0.00000
|
||
|
53 4PY 0.00127 0.00064 0.00064 0.00000
|
||
|
54 4PZ 0.00139 0.00070 0.00070 0.00000
|
||
|
55 5PX 0.00002 0.00001 0.00001 0.00000
|
||
|
56 5PY 0.00556 0.00278 0.00278 0.00000
|
||
|
57 5PZ 0.00600 0.00300 0.00300 0.00000
|
||
|
58 6D 0 0.00011 0.00006 0.00006 0.00000
|
||
|
59 6D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
60 6D-1 0.00024 0.00012 0.00012 0.00000
|
||
|
61 6D+2 0.00014 0.00007 0.00007 0.00000
|
||
|
62 6D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
Condensed to atoms (all electrons):
|
||
|
1 2 3
|
||
|
1 Si 13.146632 0.351780 0.351780
|
||
|
2 H 0.351780 0.735360 -0.012235
|
||
|
3 H 0.351780 -0.012235 0.735360
|
||
|
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 0.149808 0.000000
|
||
|
2 H -0.074904 0.000000
|
||
|
3 H -0.074904 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>= 50.8709
|
||
|
Charge= 0.0000 electrons
|
||
|
Dipole moment (field-independent basis, Debye):
|
||
|
X= 0.0000 Y= 0.0000 Z= -0.2156 Tot= 0.2156
|
||
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
||
|
XX= -12.2742 YY= -16.4389 ZZ= -18.7156
|
||
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
||
|
XX= 3.5354 YY= -0.6293 ZZ= -2.9060
|
||
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
||
|
XXX= 0.0000 YYY= 0.0000 ZZZ= -1.6208 XYY= 0.0000
|
||
|
XXY= 0.0000 XXZ= -0.5785 XZZ= 0.0000 YZZ= 0.0000
|
||
|
YYZ= 1.3613 XYZ= 0.0000
|
||
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
||
|
XXXX= -16.6143 YYYY= -44.1491 ZZZZ= -51.4990 XXXY= 0.0000
|
||
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
||
|
ZZZY= 0.0000 XXYY= -10.0503 XXZZ= -11.4089 YYZZ= -15.9596
|
||
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
||
|
N-N= 9.954547620303D+00 E-N=-7.116481858369D+02 KE= 2.900072592276D+02
|
||
|
Symmetry A1 KE= 2.396650040550D+02
|
||
|
Symmetry A2 KE= 2.708362175376D-34
|
||
|
Symmetry B1 KE= 2.432169876765D+01
|
||
|
Symmetry B2 KE= 2.602055640496D+01
|
||
|
Orbital energies and kinetic energies (alpha):
|
||
|
1 2
|
||
|
1 (A1)--O -68.802056 92.242739
|
||
|
2 (A1)--O -6.147251 13.252896
|
||
|
3 (B1)--O -4.250038 12.160849
|
||
|
4 (B2)--O -4.248561 12.207329
|
||
|
5 (A1)--O -4.247943 12.225509
|
||
|
6 (A1)--O -0.673388 1.083166
|
||
|
7 (B2)--O -0.455772 0.802950
|
||
|
8 (A1)--O -0.339257 1.028192
|
||
|
9 (B1)--V 0.007757 0.648839
|
||
|
10 (B2)--V 0.140511 0.482510
|
||
|
11 (A1)--V 0.177866 0.617893
|
||
|
12 (A1)--V 0.283169 0.568964
|
||
|
13 (B2)--V 0.312380 0.659061
|
||
|
14 (A1)--V 0.343769 0.583863
|
||
|
15 (A2)--V 0.349094 0.577104
|
||
|
16 (B1)--V 0.351935 0.578292
|
||
|
17 (A1)--V 0.363617 1.029363
|
||
|
18 (B1)--V 0.394723 1.320401
|
||
|
19 (B2)--V 0.437738 0.996400
|
||
|
20 (A1)--V 0.485836 0.966051
|
||
|
21 (A1)--V 0.618117 1.345318
|
||
|
22 (B2)--V 0.683300 1.129557
|
||
|
23 (A2)--V 0.922303 1.133457
|
||
|
24 (B2)--V 0.972337 1.245889
|
||
|
25 (B1)--V 0.978368 1.226163
|
||
|
26 (A1)--V 1.017535 1.274258
|
||
|
27 (B2)--V 1.129154 1.601498
|
||
|
28 (A1)--V 1.169556 1.780403
|
||
|
29 (A2)--V 1.183717 1.968454
|
||
|
30 (B1)--V 1.189077 1.929717
|
||
|
31 (A1)--V 1.203008 1.942803
|
||
|
32 (B1)--V 1.210742 1.545576
|
||
|
33 (B2)--V 1.331824 1.733723
|
||
|
34 (A1)--V 1.343674 1.762181
|
||
|
35 (B1)--V 1.432135 1.776639
|
||
|
36 (B2)--V 1.494926 1.835712
|
||
|
37 (A2)--V 1.510697 1.789082
|
||
|
38 (A1)--V 1.566219 2.241093
|
||
|
39 (A1)--V 1.650609 3.063393
|
||
|
40 (B2)--V 1.786771 3.099638
|
||
|
41 (A1)--V 2.407341 7.884062
|
||
|
42 (B1)--V 2.479571 8.779618
|
||
|
43 (A1)--V 2.666819 4.920575
|
||
|
44 (B2)--V 2.694827 6.270597
|
||
|
45 (B2)--V 3.040724 6.420867
|
||
|
46 (A2)--V 3.487943 3.727417
|
||
|
47 (A1)--V 3.495998 5.445954
|
||
|
48 (B2)--V 3.531798 3.898397
|
||
|
49 (A1)--V 3.638231 5.934564
|
||
|
50 (B1)--V 3.651909 3.897586
|
||
|
51 (B2)--V 3.762972 4.101179
|
||
|
52 (A2)--V 3.818078 4.252581
|
||
|
53 (B1)--V 3.818363 4.264888
|
||
|
54 (A1)--V 3.996379 4.515350
|
||
|
55 (A1)--V 4.179145 4.937955
|
||
|
56 (A2)--V 4.215059 4.641558
|
||
|
57 (B2)--V 4.218421 4.713326
|
||
|
58 (B1)--V 4.255244 4.696798
|
||
|
59 (B2)--V 4.329217 4.968172
|
||
|
60 (A1)--V 4.416614 4.884320
|
||
|
61 (B2)--V 4.848574 5.455007
|
||
|
62 (A1)--V 5.085662 5.963664
|
||
|
Total kinetic energy from orbitals= 2.900072592276D+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 Wed Mar 27 06:29:51 2019, MaxMem= 33554432 cpu: 0.2
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
||
|
1\1\GINC-COMPUTE-7-2\SP\ROCCSD(T)-FC\CC-pVTZ\H2Si1\LOOS\27-Mar-2019\0\
|
||
|
\#p ROCCSD(T) cc-pVTZ 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=-290.0301814\MP2=-290.1395328\MP3=-290.160911
|
||
|
5\PUHF=-290.0301814\PMP2-0=-290.1395328\MP4SDQ=-290.1653755\CCSD=-290.
|
||
|
1669895\CCSD(T)=-290.1706972\RMSD=3.194e-09\PG=C02V [C2(Si1),SGV(H2)]\
|
||
|
\@
|
||
|
|
||
|
|
||
|
The impersonal hand of government can
|
||
|
never replace the helping hand of a neighbor.
|
||
|
-- Hubert H. Humphrey
|
||
|
Job cpu time: 0 days 0 hours 0 minutes 25.0 seconds.
|
||
|
File lengths (MBytes): RWF= 58 Int= 0 D2E= 0 Chk= 2 Scr= 1
|
||
|
Normal termination of Gaussian 09 at Wed Mar 27 06:29:51 2019.
|