4131 lines
266 KiB
Plaintext
4131 lines
266 KiB
Plaintext
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Entering Gaussian System, Link 0=g09
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Input=SiH3.inp
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Output=SiH3.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-193769.inp" -scrdir="/mnt/beegfs/tmpdir/41552/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 193770.
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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 06:32:02 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 = 2
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Si
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X 1 1.
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H 1 R 2 BETA
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H 1 R 2 BETA 3 120. 0
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H 1 R 2 BETA 3 -120. 0
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Variables:
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R 1.48481
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BETA 107.8909
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NAtoms= 4 NQM= 4 NQMF= 0 NMMI= 0 NMMIF= 0
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NMic= 0 NMicF= 0.
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Isotopes and Nuclear Properties:
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(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
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in nuclear magnetons)
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Atom 1 2 3 4
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IAtWgt= 28 1 1 1
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AtmWgt= 27.9769284 1.0078250 1.0078250 1.0078250
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NucSpn= 0 1 1 1
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AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000
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NQMom= 0.0000000 0.0000000 0.0000000 0.0000000
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NMagM= 0.0000000 2.7928460 2.7928460 2.7928460
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AtZNuc= 14.0000000 1.0000000 1.0000000 1.0000000
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Leave Link 101 at Wed Mar 27 06:32:02 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 1.413007 0.000000 -0.456141
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3 1 0 -0.706504 -1.223700 -0.456141
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4 1 0 -0.706504 1.223700 -0.456141
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---------------------------------------------------------------------
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Distance matrix (angstroms):
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1 2 3 4
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1 Si 0.000000
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2 H 1.484808 0.000000
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3 H 1.484808 2.447400 0.000000
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4 H 1.484808 2.447400 2.447400 0.000000
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Stoichiometry H3Si(2)
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Framework group C3V[C3(Si),3SGV(H)]
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Deg. of freedom 2
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Full point group C3V NOp 6
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Largest Abelian subgroup CS NOp 2
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Largest concise Abelian subgroup CS 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 0.080495
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2 1 0 0.000000 1.413007 -0.375646
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3 1 0 1.223700 -0.706504 -0.375646
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4 1 0 -1.223700 -0.706504 -0.375646
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---------------------------------------------------------------------
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Rotational constants (GHZ): 140.9294079 140.9294079 83.7186163
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Leave Link 202 at Wed Mar 27 06:32:02 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 84 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 0.152114449914
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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 0.152114449914
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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 0.152114449914
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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 0.152114449914
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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 0.152114449914
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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 0.152114449914
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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 0.152114449914
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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 0.152114449914
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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 0.152114449914
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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 0.152114449914
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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 0.152114449914
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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 0.152114449914
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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 2.670196653469 -0.709867432932
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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 2.670196653469 -0.709867432932
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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 2.670196653469 -0.709867432932
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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 2.670196653469 -0.709867432932
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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 2.670196653469 -0.709867432932
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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 2.670196653469 -0.709867432932
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0.1057000000D+01 0.1000000000D+01
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Atom H3 Shell 19 S 3 bf 49 - 49 2.312458135004 -1.335098326734 -0.709867432932
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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 2.312458135004 -1.335098326734 -0.709867432932
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0.3258000000D+00 0.1000000000D+01
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Atom H3 Shell 21 S 1 bf 51 - 51 2.312458135004 -1.335098326734 -0.709867432932
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0.1027000000D+00 0.1000000000D+01
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Atom H3 Shell 22 P 1 bf 52 - 54 2.312458135004 -1.335098326734 -0.709867432932
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0.1407000000D+01 0.1000000000D+01
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Atom H3 Shell 23 P 1 bf 55 - 57 2.312458135004 -1.335098326734 -0.709867432932
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0.3880000000D+00 0.1000000000D+01
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Atom H3 Shell 24 D 1 bf 58 - 62 2.312458135004 -1.335098326734 -0.709867432932
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0.1057000000D+01 0.1000000000D+01
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Atom H4 Shell 25 S 3 bf 63 - 63 -2.312458135004 -1.335098326734 -0.709867432932
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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 H4 Shell 26 S 1 bf 64 - 64 -2.312458135004 -1.335098326734 -0.709867432932
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0.3258000000D+00 0.1000000000D+01
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Atom H4 Shell 27 S 1 bf 65 - 65 -2.312458135004 -1.335098326734 -0.709867432932
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0.1027000000D+00 0.1000000000D+01
|
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Atom H4 Shell 28 P 1 bf 66 - 68 -2.312458135004 -1.335098326734 -0.709867432932
|
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0.1407000000D+01 0.1000000000D+01
|
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Atom H4 Shell 29 P 1 bf 69 - 71 -2.312458135004 -1.335098326734 -0.709867432932
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0.3880000000D+00 0.1000000000D+01
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Atom H4 Shell 30 D 1 bf 72 - 76 -2.312458135004 -1.335098326734 -0.709867432932
|
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0.1057000000D+01 0.1000000000D+01
|
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There are 53 symmetry adapted cartesian basis functions of A' symmetry.
|
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There are 31 symmetry adapted cartesian basis functions of A" symmetry.
|
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There are 47 symmetry adapted basis functions of A' symmetry.
|
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|
There are 29 symmetry adapted basis functions of A" symmetry.
|
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|
76 basis functions, 146 primitive gaussians, 84 cartesian basis functions
|
||
|
9 alpha electrons 8 beta electrons
|
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|
nuclear repulsion energy 15.6172260609 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= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
|
||
|
Integral buffers will be 131072 words long.
|
||
|
Raffenetti 2 integral format.
|
||
|
Two-electron integral symmetry is turned on.
|
||
|
Leave Link 301 at Wed Mar 27 06:32:02 2019, MaxMem= 33554432 cpu: 0.1
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||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
|
||
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NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
|
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NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
|
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One-electron integrals computed using PRISM.
|
||
|
One-electron integral symmetry used in STVInt
|
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NBasis= 76 RedAO= T EigKep= 4.14D-03 NBF= 47 29
|
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NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 47 29
|
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Leave Link 302 at Wed Mar 27 06:32:02 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 06:32:02 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
|
||
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
||
|
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
|
||
|
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
|
||
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||
|
Petite list used in FoFCou.
|
||
|
Harris En= -290.366257374773
|
||
|
JPrj=0 DoOrth=F DoCkMO=F.
|
||
|
Initial guess orbital symmetries:
|
||
|
Occupied (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1)
|
||
|
Virtual (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E)
|
||
|
(A1) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (E)
|
||
|
(E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A2)
|
||
|
(A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E)
|
||
|
(E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2)
|
||
|
(E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (E) (E)
|
||
|
(A1)
|
||
|
The electronic state of the initial guess is 2-A1.
|
||
|
Leave Link 401 at Wed Mar 27 06:32:03 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=6503314.
|
||
|
IVT= 41070 IEndB= 41070 NGot= 33554432 MDV= 29203027
|
||
|
LenX= 29203027 LenY= 29195530
|
||
|
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= 2926 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||
|
Petite list used in FoFCou.
|
||
|
|
||
|
Cycle 1 Pass 1 IDiag 1:
|
||
|
E= -290.605858581725
|
||
|
DIIS: error= 4.99D-02 at cycle 1 NSaved= 1.
|
||
|
NSaved= 1 IEnMin= 1 EnMin= -290.605858581725 IErMin= 1 ErrMin= 4.99D-02
|
||
|
ErrMax= 4.99D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.98D-02 BMatP= 7.98D-02
|
||
|
IDIUse=3 WtCom= 5.01D-01 WtEn= 4.99D-01
|
||
|
Coeff-Com: 0.100D+01
|
||
|
Coeff-En: 0.100D+01
|
||
|
Coeff: 0.100D+01
|
||
|
Gap= 0.266 Goal= None Shift= 0.000
|
||
|
GapD= 0.266 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
|
||
|
Damping current iteration by 5.00D-01
|
||
|
RMSDP=2.68D-03 MaxDP=7.25D-02 OVMax= 1.11D-01
|
||
|
|
||
|
Cycle 2 Pass 1 IDiag 1:
|
||
|
E= -290.620435156913 Delta-E= -0.014576575188 Rises=F Damp=T
|
||
|
DIIS: error= 2.46D-02 at cycle 2 NSaved= 2.
|
||
|
NSaved= 2 IEnMin= 2 EnMin= -290.620435156913 IErMin= 2 ErrMin= 2.46D-02
|
||
|
ErrMax= 2.46D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-02 BMatP= 7.98D-02
|
||
|
IDIUse=3 WtCom= 7.54D-01 WtEn= 2.46D-01
|
||
|
Coeff-Com: -0.941D+00 0.194D+01
|
||
|
Coeff-En: 0.000D+00 0.100D+01
|
||
|
Coeff: -0.709D+00 0.171D+01
|
||
|
Gap= 0.240 Goal= None Shift= 0.000
|
||
|
RMSDP=1.54D-03 MaxDP=4.21D-02 DE=-1.46D-02 OVMax= 4.08D-02
|
||
|
|
||
|
Cycle 3 Pass 1 IDiag 1:
|
||
|
E= -290.637125468783 Delta-E= -0.016690311870 Rises=F Damp=F
|
||
|
DIIS: error= 5.31D-03 at cycle 3 NSaved= 3.
|
||
|
NSaved= 3 IEnMin= 3 EnMin= -290.637125468783 IErMin= 3 ErrMin= 5.31D-03
|
||
|
ErrMax= 5.31D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.65D-04 BMatP= 1.95D-02
|
||
|
IDIUse=3 WtCom= 9.47D-01 WtEn= 5.31D-02
|
||
|
Coeff-Com: -0.386D+00 0.756D+00 0.629D+00
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: -0.365D+00 0.716D+00 0.649D+00
|
||
|
Gap= 0.243 Goal= None Shift= 0.000
|
||
|
RMSDP=6.44D-04 MaxDP=2.53D-02 DE=-1.67D-02 OVMax= 3.55D-02
|
||
|
|
||
|
Cycle 4 Pass 1 IDiag 1:
|
||
|
E= -290.638292679997 Delta-E= -0.001167211213 Rises=F Damp=F
|
||
|
DIIS: error= 2.43D-03 at cycle 4 NSaved= 4.
|
||
|
NSaved= 4 IEnMin= 4 EnMin= -290.638292679997 IErMin= 4 ErrMin= 2.43D-03
|
||
|
ErrMax= 2.43D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-04 BMatP= 5.65D-04
|
||
|
IDIUse=3 WtCom= 9.76D-01 WtEn= 2.43D-02
|
||
|
Coeff-Com: -0.593D-01 0.112D+00-0.526D+00 0.147D+01
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: -0.579D-01 0.110D+00-0.513D+00 0.146D+01
|
||
|
Gap= 0.243 Goal= None Shift= 0.000
|
||
|
RMSDP=2.50D-04 MaxDP=8.32D-03 DE=-1.17D-03 OVMax= 2.27D-02
|
||
|
|
||
|
Cycle 5 Pass 1 IDiag 1:
|
||
|
E= -290.638659965466 Delta-E= -0.000367285469 Rises=F Damp=F
|
||
|
DIIS: error= 7.86D-04 at cycle 5 NSaved= 5.
|
||
|
NSaved= 5 IEnMin= 5 EnMin= -290.638659965466 IErMin= 5 ErrMin= 7.86D-04
|
||
|
ErrMax= 7.86D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-05 BMatP= 1.20D-04
|
||
|
IDIUse=3 WtCom= 9.92D-01 WtEn= 7.86D-03
|
||
|
Coeff-Com: -0.440D-02 0.110D-01-0.953D-01-0.154D+00 0.124D+01
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: -0.437D-02 0.109D-01-0.945D-01-0.153D+00 0.124D+01
|
||
|
Gap= 0.244 Goal= None Shift= 0.000
|
||
|
RMSDP=1.17D-04 MaxDP=3.50D-03 DE=-3.67D-04 OVMax= 8.98D-03
|
||
|
|
||
|
Cycle 6 Pass 1 IDiag 1:
|
||
|
E= -290.638696275302 Delta-E= -0.000036309836 Rises=F Damp=F
|
||
|
DIIS: error= 7.05D-05 at cycle 6 NSaved= 6.
|
||
|
NSaved= 6 IEnMin= 6 EnMin= -290.638696275302 IErMin= 6 ErrMin= 7.05D-05
|
||
|
ErrMax= 7.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-07 BMatP= 1.17D-05
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.140D-02-0.271D-02 0.497D-02 0.136D-01-0.186D+00 0.117D+01
|
||
|
Coeff: 0.140D-02-0.271D-02 0.497D-02 0.136D-01-0.186D+00 0.117D+01
|
||
|
Gap= 0.244 Goal= None Shift= 0.000
|
||
|
RMSDP=1.10D-05 MaxDP=2.72D-04 DE=-3.63D-05 OVMax= 8.50D-04
|
||
|
|
||
|
Cycle 7 Pass 1 IDiag 1:
|
||
|
E= -290.638696696821 Delta-E= -0.000000421519 Rises=F Damp=F
|
||
|
DIIS: error= 4.07D-06 at cycle 7 NSaved= 7.
|
||
|
NSaved= 7 IEnMin= 7 EnMin= -290.638696696821 IErMin= 7 ErrMin= 4.07D-06
|
||
|
ErrMax= 4.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.79D-09 BMatP= 1.56D-07
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.246D-03 0.342D-03 0.264D-02 0.728D-02-0.476D-01 0.130D+00
|
||
|
Coeff-Com: 0.908D+00
|
||
|
Coeff: -0.246D-03 0.342D-03 0.264D-02 0.728D-02-0.476D-01 0.130D+00
|
||
|
Coeff: 0.908D+00
|
||
|
Gap= 0.244 Goal= None Shift= 0.000
|
||
|
RMSDP=1.70D-06 MaxDP=6.10D-05 DE=-4.22D-07 OVMax= 8.00D-05
|
||
|
|
||
|
Cycle 8 Pass 1 IDiag 1:
|
||
|
E= -290.638696701556 Delta-E= -0.000000004735 Rises=F Damp=F
|
||
|
DIIS: error= 1.49D-06 at cycle 8 NSaved= 8.
|
||
|
NSaved= 8 IEnMin= 8 EnMin= -290.638696701556 IErMin= 8 ErrMin= 1.49D-06
|
||
|
ErrMax= 1.49D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-10 BMatP= 3.79D-09
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.720D-04-0.103D-03-0.491D-03-0.172D-02 0.903D-02-0.345D-01
|
||
|
Coeff-Com: -0.984D-01 0.113D+01
|
||
|
Coeff: 0.720D-04-0.103D-03-0.491D-03-0.172D-02 0.903D-02-0.345D-01
|
||
|
Coeff: -0.984D-01 0.113D+01
|
||
|
Gap= 0.244 Goal= None Shift= 0.000
|
||
|
RMSDP=4.86D-07 MaxDP=1.20D-05 DE=-4.73D-09 OVMax= 2.80D-05
|
||
|
|
||
|
Cycle 9 Pass 1 IDiag 1:
|
||
|
E= -290.638696701880 Delta-E= -0.000000000325 Rises=F Damp=F
|
||
|
DIIS: error= 2.95D-07 at cycle 9 NSaved= 9.
|
||
|
NSaved= 9 IEnMin= 9 EnMin= -290.638696701880 IErMin= 9 ErrMin= 2.95D-07
|
||
|
ErrMax= 2.95D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.09D-12 BMatP= 1.08D-10
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.183D-05-0.127D-05 0.125D-03 0.267D-04-0.222D-03-0.222D-03
|
||
|
Coeff-Com: -0.314D-02-0.113D+00 0.112D+01
|
||
|
Coeff: -0.183D-05-0.127D-05 0.125D-03 0.267D-04-0.222D-03-0.222D-03
|
||
|
Coeff: -0.314D-02-0.113D+00 0.112D+01
|
||
|
Gap= 0.244 Goal= None Shift= 0.000
|
||
|
RMSDP=1.36D-07 MaxDP=6.85D-06 DE=-3.25D-10 OVMax= 4.43D-06
|
||
|
|
||
|
Cycle 10 Pass 1 IDiag 1:
|
||
|
E= -290.638696701887 Delta-E= -0.000000000007 Rises=F Damp=F
|
||
|
DIIS: error= 3.39D-08 at cycle 10 NSaved= 10.
|
||
|
NSaved=10 IEnMin=10 EnMin= -290.638696701887 IErMin=10 ErrMin= 3.39D-08
|
||
|
ErrMax= 3.39D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.51D-14 BMatP= 4.09D-12
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.119D-05 0.202D-05 0.316D-05 0.344D-04-0.152D-03 0.968D-03
|
||
|
Coeff-Com: 0.212D-02-0.258D-01-0.172D-01 0.104D+01
|
||
|
Coeff: -0.119D-05 0.202D-05 0.316D-05 0.344D-04-0.152D-03 0.968D-03
|
||
|
Coeff: 0.212D-02-0.258D-01-0.172D-01 0.104D+01
|
||
|
Gap= 0.244 Goal= None Shift= 0.000
|
||
|
RMSDP=2.06D-08 MaxDP=9.35D-07 DE=-6.71D-12 OVMax= 3.22D-07
|
||
|
|
||
|
Cycle 11 Pass 1 IDiag 1:
|
||
|
E= -290.638696701889 Delta-E= -0.000000000001 Rises=F Damp=F
|
||
|
DIIS: error= 8.73D-09 at cycle 11 NSaved= 11.
|
||
|
NSaved=11 IEnMin=11 EnMin= -290.638696701889 IErMin=11 ErrMin= 8.73D-09
|
||
|
ErrMax= 8.73D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.71D-15 BMatP= 5.51D-14
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.117D-06 0.359D-06-0.313D-05-0.166D-05-0.441D-05 0.308D-04
|
||
|
Coeff-Com: 0.162D-03 0.251D-02-0.315D-01-0.494D-01 0.108D+01
|
||
|
Coeff: -0.117D-06 0.359D-06-0.313D-05-0.166D-05-0.441D-05 0.308D-04
|
||
|
Coeff: 0.162D-03 0.251D-02-0.315D-01-0.494D-01 0.108D+01
|
||
|
Gap= 0.244 Goal= None Shift= 0.000
|
||
|
RMSDP=3.39D-09 MaxDP=1.46D-07 DE=-1.36D-12 OVMax= 1.01D-07
|
||
|
|
||
|
SCF Done: E(ROHF) = -290.638696702 A.U. after 11 cycles
|
||
|
NFock= 11 Conv=0.34D-08 -V/T= 2.0000
|
||
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
||
|
<L.S>= 0.000000000000E+00
|
||
|
KE= 2.906271903251D+02 PE=-7.241566649297D+02 EE= 1.272735518419D+02
|
||
|
Annihilation of the first spin contaminant:
|
||
|
S**2 before annihilation 0.7500, after 0.7500
|
||
|
Leave Link 502 at Wed Mar 27 06:32:04 2019, MaxMem= 33554432 cpu: 0.9
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
||
|
Windowed orbitals will be sorted by symmetry type.
|
||
|
GenMOA: NOpAll= 6 NOp2=2 NOpUse= 6 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>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
||
|
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 3.19D-04
|
||
|
Largest core mixing into a valence orbital is 7.86D-05
|
||
|
Largest valence mixing into a core orbital is 3.29D-04
|
||
|
Largest core mixing into a valence orbital is 7.65D-05
|
||
|
Range of M.O.s used for correlation: 6 76
|
||
|
NBasis= 76 NAE= 9 NBE= 8 NFC= 5 NFV= 0
|
||
|
NROrb= 71 NOA= 4 NOB= 3 NVA= 67 NVB= 68
|
||
|
Singles contribution to E2= -0.1005234342D-02
|
||
|
Leave Link 801 at Wed Mar 27 06:32:04 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= 4 LenV= 33202532
|
||
|
LASXX= 340636 LTotXX= 340636 LenRXX= 698140
|
||
|
LTotAB= 357504 MaxLAS= 762540 LenRXY= 0
|
||
|
NonZer= 1038776 LenScr= 2162688 LnRSAI= 762540
|
||
|
LnScr1= 1572864 LExtra= 0 Total= 5196232
|
||
|
MaxDsk= -1 SrtSym= T ITran= 4
|
||
|
DoSDTr: NPSUse= 1
|
||
|
JobTyp=1 Pass 1: I= 1 to 4.
|
||
|
(rs|ai) integrals will be sorted in core.
|
||
|
Complete sort for first half transformation.
|
||
|
First half transformation complete.
|
||
|
Complete sort for second half transformation.
|
||
|
Second half transformation complete.
|
||
|
ModeAB= 4 MOrb= 3 LenV= 33202532
|
||
|
LASXX= 257398 LTotXX= 257398 LenRXX= 497532
|
||
|
LTotAB= 240134 MaxLAS= 571905 LenRXY= 0
|
||
|
NonZer= 754930 LenScr= 1572864 LnRSAI= 571905
|
||
|
LnScr1= 1441792 LExtra= 0 Total= 4084093
|
||
|
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 = 0.5587664893D-02 E2= -0.1039948750D-01
|
||
|
alpha-beta T2 = 0.4189912277D-01 E2= -0.1029461000D+00
|
||
|
beta-beta T2 = 0.1737218486D-02 E2= -0.3571331832D-02
|
||
|
ANorm= 0.1024756730D+01
|
||
|
E2 = -0.1179221537D+00 EUMP2 = -0.29075661885562D+03
|
||
|
(S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00
|
||
|
E(PUHF)= -0.29063869670D+03 E(PMP2)= -0.29075661886D+03
|
||
|
Leave Link 804 at Wed Mar 27 06:32:06 2019, MaxMem= 33554432 cpu: 1.7
|
||
|
(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=6463754.
|
||
|
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= 2926 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= 34
|
||
|
NAB= 12 NAA= 6 NBB= 3.
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
||
|
NAB= 12 NAA= 6 NBB= 3.
|
||
|
MP4(R+Q)= 0.23638511D-01
|
||
|
Maximum subspace dimension= 5
|
||
|
Norm of the A-vectors is 2.5974477D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.1155279063
|
||
|
E3= -0.21210179D-01 EROMP3= -0.29077782903D+03
|
||
|
E4(SDQ)= -0.40190367D-02 ROMP4(SDQ)= -0.29078184807D+03
|
||
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
||
|
DE(Corr)= -0.11547775 E(Corr)= -290.75417445
|
||
|
NORM(A)= 0.10235579D+01
|
||
|
Iteration Nr. 2
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
||
|
NAB= 12 NAA= 6 NBB= 3.
|
||
|
Norm of the A-vectors is 2.1321996D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.1183739782
|
||
|
DE(Corr)= -0.13628004 E(CORR)= -290.77497675 Delta=-2.08D-02
|
||
|
NORM(A)= 0.10249445D+01
|
||
|
Iteration Nr. 3
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
||
|
NAB= 12 NAA= 6 NBB= 3.
|
||
|
Norm of the A-vectors is 1.9278415D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.1306252842
|
||
|
DE(Corr)= -0.13701420 E(CORR)= -290.77571091 Delta=-7.34D-04
|
||
|
NORM(A)= 0.10320561D+01
|
||
|
Iteration Nr. 4
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
||
|
NAB= 12 NAA= 6 NBB= 3.
|
||
|
Norm of the A-vectors is 1.0258685D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.1445522270
|
||
|
DE(Corr)= -0.14038929 E(CORR)= -290.77908599 Delta=-3.38D-03
|
||
|
NORM(A)= 0.10425412D+01
|
||
|
Iteration Nr. 5
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
||
|
NAB= 12 NAA= 6 NBB= 3.
|
||
|
Norm of the A-vectors is 5.5011635D-03 conv= 1.00D-05.
|
||
|
RLE energy= -0.1440976442
|
||
|
DE(Corr)= -0.14430849 E(CORR)= -290.78300519 Delta=-3.92D-03
|
||
|
NORM(A)= 0.10423612D+01
|
||
|
Iteration Nr. 6
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
||
|
NAB= 12 NAA= 6 NBB= 3.
|
||
|
Norm of the A-vectors is 2.0771913D-03 conv= 1.00D-05.
|
||
|
RLE energy= -0.1442472057
|
||
|
DE(Corr)= -0.14420181 E(CORR)= -290.78289851 Delta= 1.07D-04
|
||
|
NORM(A)= 0.10425408D+01
|
||
|
Iteration Nr. 7
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
||
|
NAB= 12 NAA= 6 NBB= 3.
|
||
|
Norm of the A-vectors is 6.5179887D-04 conv= 1.00D-05.
|
||
|
RLE energy= -0.1442542374
|
||
|
DE(Corr)= -0.14424810 E(CORR)= -290.78294481 Delta=-4.63D-05
|
||
|
NORM(A)= 0.10425541D+01
|
||
|
Iteration Nr. 8
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
||
|
NAB= 12 NAA= 6 NBB= 3.
|
||
|
Norm of the A-vectors is 2.4591299D-04 conv= 1.00D-05.
|
||
|
RLE energy= -0.1442489585
|
||
|
DE(Corr)= -0.14425019 E(CORR)= -290.78294689 Delta=-2.08D-06
|
||
|
NORM(A)= 0.10425485D+01
|
||
|
Iteration Nr. 9
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
||
|
NAB= 12 NAA= 6 NBB= 3.
|
||
|
Norm of the A-vectors is 7.8618268D-05 conv= 1.00D-05.
|
||
|
RLE energy= -0.1442486423
|
||
|
DE(Corr)= -0.14424888 E(CORR)= -290.78294559 Delta= 1.30D-06
|
||
|
NORM(A)= 0.10425484D+01
|
||
|
Iteration Nr. 10
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
||
|
NAB= 12 NAA= 6 NBB= 3.
|
||
|
Norm of the A-vectors is 2.5980137D-05 conv= 1.00D-05.
|
||
|
RLE energy= -0.1442491510
|
||
|
DE(Corr)= -0.14424890 E(CORR)= -290.78294560 Delta=-1.23D-08
|
||
|
NORM(A)= 0.10425493D+01
|
||
|
Iteration Nr. 11
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
||
|
NAB= 12 NAA= 6 NBB= 3.
|
||
|
Norm of the A-vectors is 6.9654159D-06 conv= 1.00D-05.
|
||
|
RLE energy= -0.1442492269
|
||
|
DE(Corr)= -0.14424917 E(CORR)= -290.78294587 Delta=-2.77D-07
|
||
|
NORM(A)= 0.10425494D+01
|
||
|
Iteration Nr. 12
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
||
|
NAB= 12 NAA= 6 NBB= 3.
|
||
|
Norm of the A-vectors is 3.3182093D-06 conv= 1.00D-05.
|
||
|
RLE energy= -0.1442492209
|
||
|
DE(Corr)= -0.14424922 E(CORR)= -290.78294592 Delta=-4.52D-08
|
||
|
NORM(A)= 0.10425494D+01
|
||
|
CI/CC converged in 12 iterations to DelEn=-4.52D-08 Conv= 1.00D-07 ErrA1= 3.32D-06 Conv= 1.00D-05
|
||
|
Largest amplitude= 3.16D-02
|
||
|
Time for triples= 22.76 seconds.
|
||
|
T4(CCSD)= -0.36063746D-02
|
||
|
T5(CCSD)= 0.79761225D-04
|
||
|
CCSD(T)= -0.29078647253D+03
|
||
|
Discarding MO integrals.
|
||
|
Leave Link 913 at Wed Mar 27 06:34:12 2019, MaxMem= 33554432 cpu: 29.6
|
||
|
(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) (E) (E) (A1) (A1) (E) (E) (A1)
|
||
|
Virtual (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E)
|
||
|
(A1) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (E)
|
||
|
(E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A2)
|
||
|
(A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E)
|
||
|
(E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A2)
|
||
|
(E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (E) (E)
|
||
|
(A1)
|
||
|
The electronic state is 2-A1.
|
||
|
Alpha occ. eigenvalues -- -68.78882 -6.13819 -4.25039 -4.24102 -4.24102
|
||
|
Alpha occ. eigenvalues -- -0.72919 -0.49606 -0.49606 -0.33569
|
||
|
Alpha virt. eigenvalues -- 0.14650 0.14650 0.16205 0.26399 0.30195
|
||
|
Alpha virt. eigenvalues -- 0.30195 0.32341 0.32341 0.35546 0.43647
|
||
|
Alpha virt. eigenvalues -- 0.43647 0.45368 0.55453 0.73600 0.73600
|
||
|
Alpha virt. eigenvalues -- 0.83731 0.89731 0.89731 1.01192 1.08949
|
||
|
Alpha virt. eigenvalues -- 1.08949 1.16035 1.16035 1.16849 1.23535
|
||
|
Alpha virt. eigenvalues -- 1.23535 1.34220 1.43905 1.45009 1.45009
|
||
|
Alpha virt. eigenvalues -- 1.57225 1.57225 1.59461 1.62614 1.79775
|
||
|
Alpha virt. eigenvalues -- 1.79775 2.45336 2.63005 2.63005 2.79536
|
||
|
Alpha virt. eigenvalues -- 3.12992 3.12992 3.43609 3.47634 3.47634
|
||
|
Alpha virt. eigenvalues -- 3.63403 3.63403 3.63665 3.73671 3.83385
|
||
|
Alpha virt. eigenvalues -- 3.83385 3.87617 3.88088 3.88088 3.99375
|
||
|
Alpha virt. eigenvalues -- 4.18468 4.18468 4.23846 4.25805 4.30346
|
||
|
Alpha virt. eigenvalues -- 4.30346 4.40704 4.47948 4.47948 4.94430
|
||
|
Alpha virt. eigenvalues -- 4.94430 5.25704
|
||
|
Molecular Orbital Coefficients:
|
||
|
1 2 3 4 5
|
||
|
(A1)--O (A1)--O (E)--O (E)--O (A1)--O
|
||
|
Eigenvalues -- -68.78882 -6.13819 -4.25039 -4.24102 -4.24102
|
||
|
1 1 Si 1S 1.00206 -0.26723 0.00000 0.00000 -0.00002
|
||
|
2 2S -0.00722 1.00320 0.00000 0.00000 0.00018
|
||
|
3 3S 0.00062 -0.01339 0.00000 0.00000 0.00018
|
||
|
4 4S -0.00115 0.05119 0.00000 0.00000 -0.00004
|
||
|
5 5S -0.00033 0.00411 0.00000 0.00000 0.00052
|
||
|
6 6PX 0.00000 0.00000 0.92088 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.92088 0.00000
|
||
|
8 6PZ 0.00000 0.00001 0.00000 0.00000 0.92062
|
||
|
9 7PX 0.00000 0.00000 0.00194 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.00194 0.00000
|
||
|
11 7PZ 0.00001 0.00053 0.00000 0.00000 0.00268
|
||
|
12 8PX 0.00000 0.00000 0.13258 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.13258 0.00000
|
||
|
14 8PZ 0.00001 0.00004 0.00000 0.00000 0.13320
|
||
|
15 9PX 0.00000 0.00000 -0.00046 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 -0.00046 0.00000
|
||
|
17 9PZ 0.00004 -0.00032 0.00000 0.00000 0.00005
|
||
|
18 10D 0 0.00001 0.00015 0.00000 0.00000 0.00006
|
||
|
19 10D+1 0.00000 0.00000 0.00033 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00033 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00050 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00050 0.00000 0.00000
|
||
|
23 11D 0 0.00001 0.00046 0.00000 0.00000 0.00010
|
||
|
24 11D+1 0.00000 0.00000 0.00036 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00036 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00027 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00027 0.00000 0.00000
|
||
|
28 12F 0 0.00000 -0.00016 0.00000 0.00000 0.00013
|
||
|
29 12F+1 0.00000 0.00000 0.00015 0.00000 0.00000
|
||
|
30 12F-1 0.00000 0.00000 0.00000 0.00015 0.00000
|
||
|
31 12F+2 0.00000 0.00000 0.00000 -0.00018 0.00000
|
||
|
32 12F-2 0.00000 0.00000 -0.00018 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00001 0.00035 0.00000 0.00000 -0.00003
|
||
|
35 2 H 1S 0.00000 0.00013 0.00000 0.00098 -0.00035
|
||
|
36 2S -0.00001 0.00155 0.00000 0.00201 -0.00051
|
||
|
37 3S 0.00007 -0.00072 0.00000 0.00046 -0.00014
|
||
|
38 4PX 0.00000 0.00000 0.00009 0.00000 0.00000
|
||
|
39 4PY -0.00001 -0.00006 0.00000 -0.00033 0.00013
|
||
|
40 4PZ 0.00000 0.00001 0.00000 0.00014 0.00004
|
||
|
41 5PX 0.00000 0.00000 0.00010 0.00000 0.00000
|
||
|
42 5PY -0.00001 -0.00053 0.00000 -0.00086 0.00028
|
||
|
43 5PZ 0.00000 0.00022 0.00000 0.00032 0.00011
|
||
|
44 6D 0 -0.00001 -0.00005 0.00000 -0.00002 0.00005
|
||
|
45 6D+1 0.00000 0.00000 0.00002 0.00000 0.00000
|
||
|
46 6D-1 -0.00001 -0.00009 0.00000 -0.00005 -0.00006
|
||
|
47 6D+2 -0.00001 -0.00012 0.00000 -0.00006 0.00003
|
||
|
48 6D-2 0.00000 0.00000 -0.00006 0.00000 0.00000
|
||
|
49 3 H 1S 0.00000 0.00013 0.00085 -0.00049 -0.00035
|
||
|
50 2S -0.00001 0.00155 0.00174 -0.00100 -0.00051
|
||
|
51 3S 0.00007 -0.00072 0.00040 -0.00023 -0.00014
|
||
|
52 4PX -0.00001 -0.00005 -0.00023 0.00018 0.00012
|
||
|
53 4PY 0.00000 0.00003 0.00018 -0.00002 -0.00007
|
||
|
54 4PZ 0.00000 0.00001 0.00012 -0.00007 0.00004
|
||
|
55 5PX -0.00001 -0.00046 -0.00062 0.00042 0.00024
|
||
|
56 5PY 0.00001 0.00027 0.00042 -0.00014 -0.00014
|
||
|
57 5PZ 0.00000 0.00022 0.00027 -0.00016 0.00011
|
||
|
58 6D 0 -0.00001 -0.00005 -0.00002 0.00001 0.00005
|
||
|
59 6D+1 -0.00001 -0.00007 -0.00003 0.00003 -0.00006
|
||
|
60 6D-1 0.00001 0.00004 0.00003 0.00000 0.00003
|
||
|
61 6D+2 0.00001 0.00006 0.00000 -0.00006 -0.00001
|
||
|
62 6D-2 -0.00001 -0.00010 -0.00006 0.00000 0.00002
|
||
|
63 4 H 1S 0.00000 0.00013 -0.00085 -0.00049 -0.00035
|
||
|
64 2S -0.00001 0.00155 -0.00174 -0.00100 -0.00051
|
||
|
65 3S 0.00007 -0.00072 -0.00040 -0.00023 -0.00014
|
||
|
66 4PX 0.00001 0.00005 -0.00023 -0.00018 -0.00012
|
||
|
67 4PY 0.00000 0.00003 -0.00018 -0.00002 -0.00007
|
||
|
68 4PZ 0.00000 0.00001 -0.00012 -0.00007 0.00004
|
||
|
69 5PX 0.00001 0.00046 -0.00062 -0.00042 -0.00024
|
||
|
70 5PY 0.00001 0.00027 -0.00042 -0.00014 -0.00014
|
||
|
71 5PZ 0.00000 0.00022 -0.00027 -0.00016 0.00011
|
||
|
72 6D 0 -0.00001 -0.00005 0.00002 0.00001 0.00005
|
||
|
73 6D+1 0.00001 0.00007 -0.00003 -0.00003 0.00006
|
||
|
74 6D-1 0.00001 0.00004 -0.00003 0.00000 0.00003
|
||
|
75 6D+2 0.00001 0.00006 0.00000 -0.00006 -0.00001
|
||
|
76 6D-2 0.00001 0.00010 -0.00006 0.00000 -0.00002
|
||
|
6 7 8 9 10
|
||
|
(A1)--O (E)--O (E)--O (A1)--O (E)--V
|
||
|
Eigenvalues -- -0.72919 -0.49606 -0.49606 -0.33569 0.14650
|
||
|
1 1 Si 1S 0.05441 0.00000 0.00000 0.02599 0.00000
|
||
|
2 2S -0.21468 0.00000 0.00000 -0.10177 0.00000
|
||
|
3 3S 0.44284 0.00000 0.00000 0.23798 0.00000
|
||
|
4 4S 0.05553 0.00000 0.00000 0.03618 0.00000
|
||
|
5 5S 0.14067 0.00000 0.00000 0.33288 0.00000
|
||
|
6 6PX 0.00000 0.00000 -0.14512 0.00000 0.00000
|
||
|
7 6PY 0.00000 -0.14512 0.00000 0.00000 -0.07282
|
||
|
8 6PZ 0.03946 0.00000 0.00000 -0.17453 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.34697 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.34697 0.00000 0.00000 0.19466
|
||
|
11 7PZ -0.08023 0.00000 0.00000 0.48890 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.03784 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.03784 0.00000 0.00000 0.02653
|
||
|
14 8PZ -0.00987 0.00000 0.00000 0.05274 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.12842 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.12842 0.00000 0.00000 2.05302
|
||
|
17 9PZ -0.03197 0.00000 0.00000 0.38912 0.00000
|
||
|
18 10D 0 -0.01583 0.00000 0.00000 0.08755 0.00000
|
||
|
19 10D+1 0.00000 0.00000 -0.03491 0.00000 0.00000
|
||
|
20 10D-1 0.00000 -0.03491 0.00000 0.00000 -0.07525
|
||
|
21 10D+2 0.00000 -0.05838 0.00000 0.00000 -0.10869
|
||
|
22 10D-2 0.00000 0.00000 -0.05838 0.00000 0.00000
|
||
|
23 11D 0 -0.02336 0.00000 0.00000 0.04774 0.00000
|
||
|
24 11D+1 0.00000 0.00000 -0.03882 0.00000 0.00000
|
||
|
25 11D-1 0.00000 -0.03882 0.00000 0.00000 0.04698
|
||
|
26 11D+2 0.00000 -0.06191 0.00000 0.00000 0.07013
|
||
|
27 11D-2 0.00000 0.00000 -0.06191 0.00000 0.00000
|
||
|
28 12F 0 0.00922 0.00000 0.00000 0.00746 0.00000
|
||
|
29 12F+1 0.00000 0.00000 -0.00739 0.00000 0.00000
|
||
|
30 12F-1 0.00000 -0.00739 0.00000 0.00000 -0.01274
|
||
|
31 12F+2 0.00000 0.01633 0.00000 0.00000 0.02426
|
||
|
32 12F-2 0.00000 0.00000 0.01633 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 -0.01751 0.00000 0.00000 0.01181 0.00000
|
||
|
35 2 H 1S 0.08560 0.15753 0.00000 -0.03619 -0.06027
|
||
|
36 2S 0.13908 0.25452 0.00000 -0.06219 -0.19707
|
||
|
37 3S 0.05616 0.15900 0.00000 -0.08662 -1.79705
|
||
|
38 4PX 0.00000 0.00000 0.00118 0.00000 0.00000
|
||
|
39 4PY -0.00599 -0.00699 0.00000 0.00082 -0.01119
|
||
|
40 4PZ 0.00162 0.00271 0.00000 0.00271 0.00573
|
||
|
41 5PX 0.00000 0.00000 0.00770 0.00000 0.00000
|
||
|
42 5PY -0.01123 -0.00354 0.00000 0.00139 0.08310
|
||
|
43 5PZ 0.00153 0.00335 0.00000 0.01236 -0.01678
|
||
|
44 6D 0 -0.00137 -0.00011 0.00000 0.00099 0.00031
|
||
|
45 6D+1 0.00000 0.00000 0.00014 0.00000 0.00000
|
||
|
46 6D-1 -0.00095 -0.00120 0.00000 -0.00129 -0.00097
|
||
|
47 6D+2 -0.00215 -0.00102 0.00000 0.00048 0.00050
|
||
|
48 6D-2 0.00000 0.00000 -0.00189 0.00000 0.00000
|
||
|
49 3 H 1S 0.08560 -0.07877 0.13643 -0.03619 0.03014
|
||
|
50 2S 0.13908 -0.12726 0.22042 -0.06219 0.09854
|
||
|
51 3S 0.05616 -0.07950 0.13770 -0.08662 0.89853
|
||
|
52 4PX -0.00519 0.00353 -0.00495 0.00071 0.00810
|
||
|
53 4PY 0.00299 -0.00087 0.00353 -0.00041 0.00284
|
||
|
54 4PZ 0.00162 -0.00135 0.00234 0.00271 -0.00287
|
||
|
55 5PX -0.00973 0.00486 -0.00073 0.00120 -0.02683
|
||
|
56 5PY 0.00562 0.00489 0.00486 -0.00069 0.03664
|
||
|
57 5PZ 0.00153 -0.00167 0.00290 0.01236 0.00839
|
||
|
58 6D 0 -0.00137 0.00005 -0.00009 0.00099 -0.00016
|
||
|
59 6D+1 -0.00082 0.00058 -0.00086 -0.00112 0.00112
|
||
|
60 6D-1 0.00047 -0.00019 0.00058 0.00064 0.00097
|
||
|
61 6D+2 0.00108 -0.00167 -0.00038 -0.00024 -0.00166
|
||
|
62 6D-2 -0.00187 -0.00038 -0.00123 0.00041 -0.00124
|
||
|
63 4 H 1S 0.08560 -0.07877 -0.13643 -0.03619 0.03014
|
||
|
64 2S 0.13908 -0.12726 -0.22042 -0.06219 0.09854
|
||
|
65 3S 0.05616 -0.07950 -0.13770 -0.08662 0.89853
|
||
|
66 4PX 0.00519 -0.00353 -0.00495 -0.00071 -0.00810
|
||
|
67 4PY 0.00299 -0.00087 -0.00353 -0.00041 0.00284
|
||
|
68 4PZ 0.00162 -0.00135 -0.00234 0.00271 -0.00287
|
||
|
69 5PX 0.00973 -0.00486 -0.00073 -0.00120 0.02683
|
||
|
70 5PY 0.00562 0.00489 -0.00486 -0.00069 0.03664
|
||
|
71 5PZ 0.00153 -0.00167 -0.00290 0.01236 0.00839
|
||
|
72 6D 0 -0.00137 0.00005 0.00009 0.00099 -0.00016
|
||
|
73 6D+1 0.00082 -0.00058 -0.00086 0.00112 -0.00112
|
||
|
74 6D-1 0.00047 -0.00019 -0.00058 0.00064 0.00097
|
||
|
75 6D+2 0.00108 -0.00167 0.00038 -0.00024 -0.00166
|
||
|
76 6D-2 0.00187 0.00038 -0.00123 -0.00041 0.00124
|
||
|
11 12 13 14 15
|
||
|
(E)--V (A1)--V (A1)--V (E)--V (E)--V
|
||
|
Eigenvalues -- 0.14650 0.16205 0.26399 0.30195 0.30195
|
||
|
1 1 Si 1S 0.00000 0.03738 -0.02761 0.00000 0.00000
|
||
|
2 2S 0.00000 -0.11856 -0.08908 0.00000 0.00000
|
||
|
3 3S 0.00000 0.42397 -0.73361 0.00000 0.00000
|
||
|
4 4S 0.00000 0.01890 -0.10461 0.00000 0.00000
|
||
|
5 5S 0.00000 2.68122 1.23538 0.00000 0.00000
|
||
|
6 6PX -0.07282 0.00000 0.00000 0.00000 0.08970
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.08970 0.00000
|
||
|
8 6PZ 0.00000 0.04133 -0.00973 0.00000 0.00000
|
||
|
9 7PX 0.19466 0.00000 0.00000 0.00000 -0.78898
|
||
|
10 7PY 0.00000 0.00000 0.00000 -0.78898 0.00000
|
||
|
11 7PZ 0.00000 -0.07246 0.12405 0.00000 0.00000
|
||
|
12 8PX 0.02653 0.00000 0.00000 0.00000 0.00047
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.00047 0.00000
|
||
|
14 8PZ 0.00000 -0.01896 0.00012 0.00000 0.00000
|
||
|
15 9PX 2.05302 0.00000 0.00000 0.00000 -0.12351
|
||
|
16 9PY 0.00000 0.00000 0.00000 -0.12351 0.00000
|
||
|
17 9PZ 0.00000 -0.99706 -0.46230 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.02851 0.41819 0.00000 0.00000
|
||
|
19 10D+1 -0.07525 0.00000 0.00000 0.00000 0.10734
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.10734 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.24930 0.00000
|
||
|
22 10D-2 -0.10869 0.00000 0.00000 0.00000 0.24930
|
||
|
23 11D 0 0.00000 0.04932 0.04401 0.00000 0.00000
|
||
|
24 11D+1 0.04698 0.00000 0.00000 0.00000 0.03549
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.03549 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.06059 0.00000
|
||
|
27 11D-2 0.07013 0.00000 0.00000 0.00000 0.06059
|
||
|
28 12F 0 0.00000 0.00225 0.04474 0.00000 0.00000
|
||
|
29 12F+1 -0.01274 0.00000 0.00000 0.00000 -0.00260
|
||
|
30 12F-1 0.00000 0.00000 0.00000 -0.00260 0.00000
|
||
|
31 12F+2 0.00000 0.00000 0.00000 -0.00266 0.00000
|
||
|
32 12F-2 0.02426 0.00000 0.00000 0.00000 -0.00266
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00964 -0.06060 0.00000 0.00000
|
||
|
35 2 H 1S 0.00000 -0.04926 -0.03164 -0.02400 0.00000
|
||
|
36 2S 0.00000 0.04047 -0.39787 -0.47697 0.00000
|
||
|
37 3S 0.00000 -1.50084 0.16322 1.69446 0.00000
|
||
|
38 4PX 0.00752 0.00000 0.00000 0.00000 0.00319
|
||
|
39 4PY 0.00000 -0.01508 0.00530 0.02062 0.00000
|
||
|
40 4PZ 0.00000 0.00016 -0.00590 -0.00630 0.00000
|
||
|
41 5PX 0.02115 0.00000 0.00000 0.00000 -0.01503
|
||
|
42 5PY 0.00000 0.04104 0.03508 -0.09420 0.00000
|
||
|
43 5PZ 0.00000 -0.01446 -0.01913 0.02602 0.00000
|
||
|
44 6D 0 0.00000 0.00116 0.00034 -0.00449 0.00000
|
||
|
45 6D+1 0.00162 0.00000 0.00000 0.00000 -0.00068
|
||
|
46 6D-1 0.00000 0.00116 0.00034 -0.00725 0.00000
|
||
|
47 6D+2 0.00000 0.00071 0.00205 -0.01126 0.00000
|
||
|
48 6D-2 -0.00237 0.00000 0.00000 0.00000 -0.00065
|
||
|
49 3 H 1S -0.05220 -0.04926 -0.03164 0.01200 -0.02079
|
||
|
50 2S -0.17067 0.04047 -0.39787 0.23849 -0.41307
|
||
|
51 3S -1.55629 -1.50084 0.16322 -0.84723 1.46745
|
||
|
52 4PX -0.00651 -0.01306 0.00459 -0.00755 0.01626
|
||
|
53 4PY 0.00810 0.00754 -0.00265 0.00755 -0.00755
|
||
|
54 4PZ 0.00497 0.00016 -0.00590 0.00315 -0.00546
|
||
|
55 5PX 0.06761 0.03554 0.03038 0.03428 -0.07441
|
||
|
56 5PY -0.02683 -0.02052 -0.01754 -0.03483 0.03428
|
||
|
57 5PZ -0.01454 -0.01446 -0.01913 -0.01301 0.02254
|
||
|
58 6D 0 0.00027 0.00116 0.00034 0.00225 -0.00389
|
||
|
59 6D+1 -0.00032 0.00100 0.00029 0.00284 -0.00561
|
||
|
60 6D-1 0.00112 -0.00058 -0.00017 -0.00233 0.00284
|
||
|
61 6D+2 -0.00124 -0.00035 -0.00103 -0.00330 0.00460
|
||
|
62 6D-2 -0.00022 0.00061 0.00178 0.00460 -0.00861
|
||
|
63 4 H 1S 0.05220 -0.04926 -0.03164 0.01200 0.02079
|
||
|
64 2S 0.17067 0.04047 -0.39787 0.23849 0.41307
|
||
|
65 3S 1.55629 -1.50084 0.16322 -0.84723 -1.46745
|
||
|
66 4PX -0.00651 0.01306 -0.00459 0.00755 0.01626
|
||
|
67 4PY -0.00810 0.00754 -0.00265 0.00755 0.00755
|
||
|
68 4PZ -0.00497 0.00016 -0.00590 0.00315 0.00546
|
||
|
69 5PX 0.06761 -0.03554 -0.03038 -0.03428 -0.07441
|
||
|
70 5PY 0.02683 -0.02052 -0.01754 -0.03483 -0.03428
|
||
|
71 5PZ 0.01454 -0.01446 -0.01913 -0.01301 -0.02254
|
||
|
72 6D 0 -0.00027 0.00116 0.00034 0.00225 0.00389
|
||
|
73 6D+1 -0.00032 -0.00100 -0.00029 -0.00284 -0.00561
|
||
|
74 6D-1 -0.00112 -0.00058 -0.00017 -0.00233 -0.00284
|
||
|
75 6D+2 0.00124 -0.00035 -0.00103 -0.00330 -0.00460
|
||
|
76 6D-2 -0.00022 -0.00061 -0.00178 -0.00460 -0.00861
|
||
|
16 17 18 19 20
|
||
|
(E)--V (E)--V (A1)--V (E)--V (E)--V
|
||
|
Eigenvalues -- 0.32341 0.32341 0.35546 0.43647 0.43647
|
||
|
1 1 Si 1S 0.00000 0.00000 -0.02370 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 -0.03917 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 -0.54665 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 -0.07371 0.00000 0.00000
|
||
|
5 5S 0.00000 0.00000 1.54745 0.00000 0.00000
|
||
|
6 6PX 0.00350 0.00000 0.00000 0.00000 0.14163
|
||
|
7 6PY 0.00000 0.00350 0.00000 0.14163 0.00000
|
||
|
8 6PZ 0.00000 0.00000 0.13639 0.00000 0.00000
|
||
|
9 7PX -0.01270 0.00000 0.00000 0.00000 -0.16295
|
||
|
10 7PY 0.00000 -0.01270 0.00000 -0.16295 0.00000
|
||
|
11 7PZ 0.00000 0.00000 -1.13063 0.00000 0.00000
|
||
|
12 8PX -0.00062 0.00000 0.00000 0.00000 -0.07260
|
||
|
13 8PY 0.00000 -0.00062 0.00000 -0.07260 0.00000
|
||
|
14 8PZ 0.00000 0.00000 0.00316 0.00000 0.00000
|
||
|
15 9PX 0.08151 0.00000 0.00000 0.00000 3.27309
|
||
|
16 9PY 0.00000 0.08151 0.00000 3.27309 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.95732 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.09122 0.00000 0.00000
|
||
|
19 10D+1 0.78229 0.00000 0.00000 0.00000 -0.94417
|
||
|
20 10D-1 0.00000 0.78229 0.00000 -0.94417 0.00000
|
||
|
21 10D+2 0.00000 -0.55393 0.00000 -1.45864 0.00000
|
||
|
22 10D-2 -0.55393 0.00000 0.00000 0.00000 -1.45864
|
||
|
23 11D 0 0.00000 0.00000 -0.01647 0.00000 0.00000
|
||
|
24 11D+1 0.04998 0.00000 0.00000 0.00000 -0.09793
|
||
|
25 11D-1 0.00000 0.04998 0.00000 -0.09793 0.00000
|
||
|
26 11D+2 0.00000 -0.03248 0.00000 -0.14662 0.00000
|
||
|
27 11D-2 -0.03248 0.00000 0.00000 0.00000 -0.14662
|
||
|
28 12F 0 0.00000 0.00000 0.00659 0.00000 0.00000
|
||
|
29 12F+1 -0.01939 0.00000 0.00000 0.00000 -0.07836
|
||
|
30 12F-1 0.00000 -0.01939 0.00000 -0.07836 0.00000
|
||
|
31 12F+2 0.00000 0.00263 0.00000 0.18051 0.00000
|
||
|
32 12F-2 0.00263 0.00000 0.00000 0.00000 0.18051
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 -0.03748 0.00000 0.00000
|
||
|
35 2 H 1S 0.00000 -0.00016 0.00544 0.09372 0.00000
|
||
|
36 2S 0.00000 -0.05836 0.04543 -0.52308 0.00000
|
||
|
37 3S 0.00000 -0.00398 -0.46090 -3.12145 0.00000
|
||
|
38 4PX -0.00841 0.00000 0.00000 0.00000 -0.00388
|
||
|
39 4PY 0.00000 0.00316 -0.00350 -0.02675 0.00000
|
||
|
40 4PZ 0.00000 0.00779 0.00712 0.00780 0.00000
|
||
|
41 5PX 0.00121 0.00000 0.00000 0.00000 0.02397
|
||
|
42 5PY 0.00000 0.01001 0.04059 0.41717 0.00000
|
||
|
43 5PZ 0.00000 0.00111 -0.07527 -0.12843 0.00000
|
||
|
44 6D 0 0.00000 -0.00364 0.00189 0.01012 0.00000
|
||
|
45 6D+1 0.00066 0.00000 0.00000 0.00000 0.00219
|
||
|
46 6D-1 0.00000 0.00553 0.00205 0.00638 0.00000
|
||
|
47 6D+2 0.00000 -0.00133 0.00472 0.01781 0.00000
|
||
|
48 6D-2 -0.00547 0.00000 0.00000 0.00000 -0.01163
|
||
|
49 3 H 1S -0.00014 0.00008 0.00544 -0.04686 0.08116
|
||
|
50 2S -0.05054 0.02918 0.04543 0.26154 -0.45300
|
||
|
51 3S -0.00345 0.00199 -0.46090 1.56073 -2.70326
|
||
|
52 4PX 0.00027 -0.00501 -0.00303 0.00991 -0.02103
|
||
|
53 4PY -0.00501 -0.00551 0.00175 -0.00960 0.00991
|
||
|
54 4PZ 0.00675 -0.00389 0.00712 -0.00390 0.00675
|
||
|
55 5PX 0.00781 -0.00381 0.03515 -0.17026 0.31887
|
||
|
56 5PY -0.00381 0.00341 -0.02030 0.12227 -0.17026
|
||
|
57 5PZ 0.00096 -0.00055 -0.07527 0.06421 -0.11122
|
||
|
58 6D 0 -0.00316 0.00182 0.00189 -0.00506 0.00876
|
||
|
59 6D+1 0.00431 -0.00211 0.00178 -0.00181 0.00534
|
||
|
60 6D-1 -0.00211 0.00187 -0.00103 0.00324 -0.00181
|
||
|
61 6D+2 -0.00179 -0.00443 -0.00236 -0.00427 -0.01275
|
||
|
62 6D-2 -0.00236 -0.00179 0.00409 -0.01275 0.01045
|
||
|
63 4 H 1S 0.00014 0.00008 0.00544 -0.04686 -0.08116
|
||
|
64 2S 0.05054 0.02918 0.04543 0.26154 0.45300
|
||
|
65 3S 0.00345 0.00199 -0.46090 1.56073 2.70326
|
||
|
66 4PX 0.00027 0.00501 0.00303 -0.00991 -0.02103
|
||
|
67 4PY 0.00501 -0.00551 0.00175 -0.00960 -0.00991
|
||
|
68 4PZ -0.00675 -0.00389 0.00712 -0.00390 -0.00675
|
||
|
69 5PX 0.00781 0.00381 -0.03515 0.17026 0.31887
|
||
|
70 5PY 0.00381 0.00341 -0.02030 0.12227 0.17026
|
||
|
71 5PZ -0.00096 -0.00055 -0.07527 0.06421 0.11122
|
||
|
72 6D 0 0.00316 0.00182 0.00189 -0.00506 -0.00876
|
||
|
73 6D+1 0.00431 0.00211 -0.00178 0.00181 0.00534
|
||
|
74 6D-1 0.00211 0.00187 -0.00103 0.00324 0.00181
|
||
|
75 6D+2 0.00179 -0.00443 -0.00236 -0.00427 0.01275
|
||
|
76 6D-2 -0.00236 0.00179 -0.00409 0.01275 0.01045
|
||
|
21 22 23 24 25
|
||
|
(A1)--V (A1)--V (E)--V (E)--V (A2)--V
|
||
|
Eigenvalues -- 0.45368 0.55453 0.73600 0.73600 0.83731
|
||
|
1 1 Si 1S -0.03101 -0.04367 0.00000 0.00000 0.00000
|
||
|
2 2S -0.02294 0.09998 0.00000 0.00000 0.00000
|
||
|
3 3S -0.67804 -0.62753 0.00000 0.00000 0.00000
|
||
|
4 4S -0.45985 -0.18630 0.00000 0.00000 0.00000
|
||
|
5 5S 6.69164 2.68444 0.00000 0.00000 0.00000
|
||
|
6 6PX 0.00000 0.00000 0.11153 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.11153 0.00000
|
||
|
8 6PZ -0.03329 -0.08276 0.00000 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000 -0.98649 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 -0.98649 0.00000
|
||
|
11 7PZ -0.21141 0.38480 0.00000 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 -0.00447 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 -0.00447 0.00000
|
||
|
14 8PZ 0.03346 0.02097 0.00000 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 -0.69715 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 -0.69715 0.00000
|
||
|
17 9PZ -1.42281 -0.72187 0.00000 0.00000 0.00000
|
||
|
18 10D 0 -1.33272 0.33985 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.88040 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.88040 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 1.43245 0.00000
|
||
|
22 10D-2 0.00000 0.00000 1.43245 0.00000 0.00000
|
||
|
23 11D 0 -0.12910 -0.09584 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 -0.03004 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 -0.03004 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 -0.04920 0.00000
|
||
|
27 11D-2 0.00000 0.00000 -0.04920 0.00000 0.00000
|
||
|
28 12F 0 0.15711 0.08133 0.00000 0.00000 0.00000
|
||
|
29 12F+1 0.00000 0.00000 -0.04035 0.00000 0.00000
|
||
|
30 12F-1 0.00000 0.00000 0.00000 -0.04035 0.00000
|
||
|
31 12F+2 0.00000 0.00000 0.00000 0.00981 0.00000
|
||
|
32 12F-2 0.00000 0.00000 0.00981 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 -0.08350
|
||
|
34 12F-3 -0.32362 -0.11287 0.00000 0.00000 0.00000
|
||
|
35 2 H 1S 0.02347 0.08135 0.00000 0.03617 0.00000
|
||
|
36 2S -0.62630 0.66367 0.00000 1.72956 0.00000
|
||
|
37 3S -2.23494 -1.37839 0.00000 0.08929 0.00000
|
||
|
38 4PX 0.00000 0.00000 0.01675 0.00000 -0.04857
|
||
|
39 4PY -0.01187 -0.01883 0.00000 -0.00602 0.00000
|
||
|
40 4PZ 0.00829 0.00123 0.00000 0.00934 0.00000
|
||
|
41 5PX 0.00000 0.00000 -0.16903 0.00000 0.59515
|
||
|
42 5PY 0.33810 0.23189 0.00000 -0.00764 0.00000
|
||
|
43 5PZ -0.13414 -0.03407 0.00000 -0.08564 0.00000
|
||
|
44 6D 0 0.00348 0.00417 0.00000 -0.00644 0.00000
|
||
|
45 6D+1 0.00000 0.00000 0.00243 0.00000 0.00302
|
||
|
46 6D-1 0.01670 0.00142 0.00000 0.00062 0.00000
|
||
|
47 6D+2 0.01677 0.00538 0.00000 -0.00595 0.00000
|
||
|
48 6D-2 0.00000 0.00000 0.01223 0.00000 0.00077
|
||
|
49 3 H 1S 0.02347 0.08135 0.03133 -0.01809 0.00000
|
||
|
50 2S -0.62630 0.66367 1.49784 -0.86478 0.00000
|
||
|
51 3S -2.23494 -1.37839 0.07733 -0.04465 0.00000
|
||
|
52 4PX -0.01028 -0.01630 -0.00033 0.00986 0.02429
|
||
|
53 4PY 0.00593 0.00941 0.00986 0.01106 0.04207
|
||
|
54 4PZ 0.00829 0.00123 0.00809 -0.00467 0.00000
|
||
|
55 5PX 0.29281 0.20082 -0.04799 -0.06989 -0.29757
|
||
|
56 5PY -0.16905 -0.11594 -0.06989 -0.12868 -0.51541
|
||
|
57 5PZ -0.13414 -0.03407 -0.07417 0.04282 0.00000
|
||
|
58 6D 0 0.00348 0.00417 -0.00557 0.00322 0.00000
|
||
|
59 6D+1 0.01446 0.00123 0.00107 0.00078 -0.00151
|
||
|
60 6D-1 -0.00835 -0.00071 0.00078 0.00198 -0.00262
|
||
|
61 6D+2 -0.00839 -0.00269 0.00787 0.00769 -0.00067
|
||
|
62 6D-2 0.01453 0.00466 -0.00140 0.00787 -0.00039
|
||
|
63 4 H 1S 0.02347 0.08135 -0.03133 -0.01809 0.00000
|
||
|
64 2S -0.62630 0.66367 -1.49784 -0.86478 0.00000
|
||
|
65 3S -2.23494 -1.37839 -0.07733 -0.04465 0.00000
|
||
|
66 4PX 0.01028 0.01630 -0.00033 -0.00986 0.02429
|
||
|
67 4PY 0.00593 0.00941 -0.00986 0.01106 -0.04207
|
||
|
68 4PZ 0.00829 0.00123 -0.00809 -0.00467 0.00000
|
||
|
69 5PX -0.29281 -0.20082 -0.04799 0.06989 -0.29757
|
||
|
70 5PY -0.16905 -0.11594 0.06989 -0.12868 0.51541
|
||
|
71 5PZ -0.13414 -0.03407 0.07417 0.04282 0.00000
|
||
|
72 6D 0 0.00348 0.00417 0.00557 0.00322 0.00000
|
||
|
73 6D+1 -0.01446 -0.00123 0.00107 -0.00078 -0.00151
|
||
|
74 6D-1 -0.00835 -0.00071 -0.00078 0.00198 0.00262
|
||
|
75 6D+2 -0.00839 -0.00269 -0.00787 0.00769 0.00067
|
||
|
76 6D-2 -0.01453 -0.00466 -0.00140 -0.00787 -0.00039
|
||
|
26 27 28 29 30
|
||
|
(E)--V (E)--V (A1)--V (E)--V (E)--V
|
||
|
Eigenvalues -- 0.89731 0.89731 1.01192 1.08949 1.08949
|
||
|
1 1 Si 1S 0.00000 0.00000 -0.00847 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 -0.07974 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 -0.35552 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 0.08394 0.00000 0.00000
|
||
|
5 5S 0.00000 0.00000 -0.60945 0.00000 0.00000
|
||
|
6 6PX 0.00000 0.04403 0.00000 -0.06252 0.00000
|
||
|
7 6PY 0.04403 0.00000 0.00000 0.00000 -0.06252
|
||
|
8 6PZ 0.00000 0.00000 0.04822 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.09322 0.00000 -0.97238 0.00000
|
||
|
10 7PY 0.09322 0.00000 0.00000 0.00000 -0.97238
|
||
|
11 7PZ 0.00000 0.00000 -0.17885 0.00000 0.00000
|
||
|
12 8PX 0.00000 -0.03388 0.00000 0.09286 0.00000
|
||
|
13 8PY -0.03388 0.00000 0.00000 0.00000 0.09286
|
||
|
14 8PZ 0.00000 0.00000 -0.02659 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.06958 0.00000 -0.92288 0.00000
|
||
|
16 9PY 0.06958 0.00000 0.00000 0.00000 -0.92288
|
||
|
17 9PZ 0.00000 0.00000 -0.12070 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.76812 0.00000 0.00000
|
||
|
19 10D+1 0.00000 -0.52188 0.00000 0.04125 0.00000
|
||
|
20 10D-1 -0.52188 0.00000 0.00000 0.00000 0.04125
|
||
|
21 10D+2 -0.23424 0.00000 0.00000 0.00000 1.66379
|
||
|
22 10D-2 0.00000 -0.23424 0.00000 1.66379 0.00000
|
||
|
23 11D 0 0.00000 0.00000 -0.20295 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.05858 0.00000 0.14246 0.00000
|
||
|
25 11D-1 0.05858 0.00000 0.00000 0.00000 0.14246
|
||
|
26 11D+2 -0.00980 0.00000 0.00000 0.00000 -0.51360
|
||
|
27 11D-2 0.00000 -0.00980 0.00000 -0.51360 0.00000
|
||
|
28 12F 0 0.00000 0.00000 -0.36511 0.00000 0.00000
|
||
|
29 12F+1 0.00000 -0.19328 0.00000 -0.12880 0.00000
|
||
|
30 12F-1 -0.19328 0.00000 0.00000 0.00000 -0.12880
|
||
|
31 12F+2 -0.03721 0.00000 0.00000 0.00000 -0.10004
|
||
|
32 12F-2 0.00000 -0.03721 0.00000 -0.10004 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 -0.08794 0.00000 0.00000
|
||
|
35 2 H 1S 0.02298 0.00000 -0.00683 0.00000 -0.00681
|
||
|
36 2S -0.12824 0.00000 0.16401 0.00000 0.60121
|
||
|
37 3S -0.33871 0.00000 0.26795 0.00000 1.49554
|
||
|
38 4PX 0.00000 -0.03047 0.00000 0.04191 0.00000
|
||
|
39 4PY -0.02934 0.00000 -0.00866 0.00000 0.03708
|
||
|
40 4PZ -0.05678 0.00000 -0.04764 0.00000 -0.03642
|
||
|
41 5PX 0.00000 0.37927 0.00000 -0.67412 0.00000
|
||
|
42 5PY 0.47140 0.00000 0.01496 0.00000 -0.73522
|
||
|
43 5PZ 0.65233 0.00000 0.63955 0.00000 0.58474
|
||
|
44 6D 0 -0.00111 0.00000 0.00075 0.00000 -0.01062
|
||
|
45 6D+1 0.00000 -0.00295 0.00000 -0.00358 0.00000
|
||
|
46 6D-1 0.00628 0.00000 0.00427 0.00000 -0.00810
|
||
|
47 6D+2 0.00654 0.00000 -0.00872 0.00000 -0.01172
|
||
|
48 6D-2 0.00000 0.00091 0.00000 0.02043 0.00000
|
||
|
49 3 H 1S -0.01149 0.01990 -0.00683 -0.00590 0.00340
|
||
|
50 2S 0.06412 -0.11106 0.16401 0.52066 -0.30060
|
||
|
51 3S 0.16936 -0.29333 0.26795 1.29518 -0.74777
|
||
|
52 4PX -0.00049 -0.02962 -0.00750 0.03829 0.00209
|
||
|
53 4PY -0.03019 -0.00049 0.00433 0.00209 0.04070
|
||
|
54 4PZ 0.02839 -0.04917 -0.04764 -0.03154 0.01821
|
||
|
55 5PX -0.03989 0.44837 0.01295 -0.71994 0.02646
|
||
|
56 5PY 0.40230 -0.03989 -0.00748 0.02646 -0.68939
|
||
|
57 5PZ -0.32617 0.56494 0.63955 0.50640 -0.29237
|
||
|
58 6D 0 0.00056 -0.00096 0.00075 -0.00920 0.00531
|
||
|
59 6D+1 -0.00400 0.00397 0.00370 -0.00697 0.00196
|
||
|
60 6D-1 -0.00064 -0.00400 -0.00214 0.00196 -0.00471
|
||
|
61 6D+2 0.00232 -0.00244 0.00436 0.01392 0.01240
|
||
|
62 6D-2 -0.00244 0.00513 -0.00755 -0.00368 0.01392
|
||
|
63 4 H 1S -0.01149 -0.01990 -0.00683 0.00590 0.00340
|
||
|
64 2S 0.06412 0.11106 0.16401 -0.52066 -0.30060
|
||
|
65 3S 0.16936 0.29333 0.26795 -1.29518 -0.74777
|
||
|
66 4PX 0.00049 -0.02962 0.00750 0.03829 -0.00209
|
||
|
67 4PY -0.03019 0.00049 0.00433 -0.00209 0.04070
|
||
|
68 4PZ 0.02839 0.04917 -0.04764 0.03154 0.01821
|
||
|
69 5PX 0.03989 0.44837 -0.01295 -0.71994 -0.02646
|
||
|
70 5PY 0.40230 0.03989 -0.00748 -0.02646 -0.68939
|
||
|
71 5PZ -0.32617 -0.56494 0.63955 -0.50640 -0.29237
|
||
|
72 6D 0 0.00056 0.00096 0.00075 0.00920 0.00531
|
||
|
73 6D+1 0.00400 0.00397 -0.00370 -0.00697 -0.00196
|
||
|
74 6D-1 -0.00064 0.00400 -0.00214 -0.00196 -0.00471
|
||
|
75 6D+2 0.00232 0.00244 0.00436 -0.01392 0.01240
|
||
|
76 6D-2 0.00244 0.00513 0.00755 -0.00368 -0.01392
|
||
|
31 32 33 34 35
|
||
|
(E)--V (E)--V (A1)--V (E)--V (E)--V
|
||
|
Eigenvalues -- 1.16035 1.16035 1.16849 1.23535 1.23535
|
||
|
1 1 Si 1S 0.00000 0.00000 0.02051 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 0.20308 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 0.88014 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 -0.25209 0.00000 0.00000
|
||
|
5 5S 0.00000 0.00000 2.28252 0.00000 0.00000
|
||
|
6 6PX 0.00000 -0.00540 0.00000 0.00000 -0.04108
|
||
|
7 6PY -0.00540 0.00000 0.00000 -0.04108 0.00000
|
||
|
8 6PZ 0.00000 0.00000 -0.00708 0.00000 0.00000
|
||
|
9 7PX 0.00000 -1.00280 0.00000 0.00000 1.01175
|
||
|
10 7PY -1.00280 0.00000 0.00000 1.01175 0.00000
|
||
|
11 7PZ 0.00000 0.00000 -0.47736 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.04518 0.00000 0.00000 0.00062
|
||
|
13 8PY 0.04518 0.00000 0.00000 0.00062 0.00000
|
||
|
14 8PZ 0.00000 0.00000 0.02746 0.00000 0.00000
|
||
|
15 9PX 0.00000 -1.09266 0.00000 0.00000 1.27160
|
||
|
16 9PY -1.09266 0.00000 0.00000 1.27160 0.00000
|
||
|
17 9PZ 0.00000 0.00000 -0.48744 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 -1.06599 0.00000 0.00000
|
||
|
19 10D+1 0.00000 1.28421 0.00000 0.00000 -0.64179
|
||
|
20 10D-1 1.28421 0.00000 0.00000 -0.64179 0.00000
|
||
|
21 10D+2 0.38676 0.00000 0.00000 -0.79219 0.00000
|
||
|
22 10D-2 0.00000 0.38676 0.00000 0.00000 -0.79219
|
||
|
23 11D 0 0.00000 0.00000 0.96571 0.00000 0.00000
|
||
|
24 11D+1 0.00000 -1.00056 0.00000 0.00000 -0.33184
|
||
|
25 11D-1 -1.00056 0.00000 0.00000 -0.33184 0.00000
|
||
|
26 11D+2 0.19178 0.00000 0.00000 0.65059 0.00000
|
||
|
27 11D-2 0.00000 0.19178 0.00000 0.00000 0.65059
|
||
|
28 12F 0 0.00000 0.00000 -0.09668 0.00000 0.00000
|
||
|
29 12F+1 0.00000 -0.03950 0.00000 0.00000 -0.42861
|
||
|
30 12F-1 -0.03950 0.00000 0.00000 -0.42861 0.00000
|
||
|
31 12F+2 -0.21588 0.00000 0.00000 0.37440 0.00000
|
||
|
32 12F-2 0.00000 -0.21588 0.00000 0.00000 0.37440
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 -0.38517 0.00000 0.00000
|
||
|
35 2 H 1S 0.01299 0.00000 -0.01692 -0.00314 0.00000
|
||
|
36 2S 0.61657 0.00000 -0.37954 -0.90796 0.00000
|
||
|
37 3S 1.30859 0.00000 -0.99112 -1.14104 0.00000
|
||
|
38 4PX 0.00000 -0.01543 0.00000 0.00000 0.05835
|
||
|
39 4PY 0.02949 0.00000 -0.02367 -0.01962 0.00000
|
||
|
40 4PZ -0.01447 0.00000 -0.00462 -0.01815 0.00000
|
||
|
41 5PX 0.00000 0.29463 0.00000 0.00000 -0.64090
|
||
|
42 5PY -0.67880 0.00000 0.51870 0.52849 0.00000
|
||
|
43 5PZ 0.07605 0.00000 -0.13074 0.05851 0.00000
|
||
|
44 6D 0 -0.02190 0.00000 -0.00095 -0.00998 0.00000
|
||
|
45 6D+1 0.00000 -0.00249 0.00000 0.00000 0.00803
|
||
|
46 6D-1 0.01758 0.00000 0.02352 0.01624 0.00000
|
||
|
47 6D+2 -0.01747 0.00000 -0.00294 0.01377 0.00000
|
||
|
48 6D-2 0.00000 -0.00158 0.00000 0.00000 -0.02923
|
||
|
49 3 H 1S -0.00649 0.01125 -0.01692 0.00157 -0.00272
|
||
|
50 2S -0.30829 0.53397 -0.37954 0.45398 -0.78631
|
||
|
51 3S -0.65429 1.13327 -0.99112 0.57052 -0.98817
|
||
|
52 4PX -0.01945 0.01826 -0.02050 0.03376 -0.00013
|
||
|
53 4PY -0.00420 -0.01945 0.01183 0.03886 0.03376
|
||
|
54 4PZ 0.00724 -0.01253 -0.00462 0.00907 -0.01572
|
||
|
55 5PX 0.42151 -0.43544 0.44921 -0.50636 0.23614
|
||
|
56 5PY 0.05127 0.42151 -0.25935 -0.34855 -0.50636
|
||
|
57 5PZ -0.03802 0.06586 -0.13074 -0.02926 0.05067
|
||
|
58 6D 0 0.01095 -0.01897 -0.00095 0.00499 -0.00864
|
||
|
59 6D+1 -0.00869 0.01256 0.02037 -0.00356 0.01419
|
||
|
60 6D-1 0.00253 -0.00869 -0.01176 0.01008 -0.00356
|
||
|
61 6D+2 -0.00555 0.00688 0.00147 -0.01848 -0.01862
|
||
|
62 6D-2 0.00688 -0.01350 -0.00255 -0.01862 0.00302
|
||
|
63 4 H 1S -0.00649 -0.01125 -0.01692 0.00157 0.00272
|
||
|
64 2S -0.30829 -0.53397 -0.37954 0.45398 0.78631
|
||
|
65 3S -0.65429 -1.13327 -0.99112 0.57052 0.98817
|
||
|
66 4PX 0.01945 0.01826 0.02050 -0.03376 -0.00013
|
||
|
67 4PY -0.00420 0.01945 0.01183 0.03886 -0.03376
|
||
|
68 4PZ 0.00724 0.01253 -0.00462 0.00907 0.01572
|
||
|
69 5PX -0.42151 -0.43544 -0.44921 0.50636 0.23614
|
||
|
70 5PY 0.05127 -0.42151 -0.25935 -0.34855 0.50636
|
||
|
71 5PZ -0.03802 -0.06586 -0.13074 -0.02926 -0.05067
|
||
|
72 6D 0 0.01095 0.01897 -0.00095 0.00499 0.00864
|
||
|
73 6D+1 0.00869 0.01256 -0.02037 0.00356 0.01419
|
||
|
74 6D-1 0.00253 0.00869 -0.01176 0.01008 0.00356
|
||
|
75 6D+2 -0.00555 -0.00688 0.00147 -0.01848 0.01862
|
||
|
76 6D-2 -0.00688 -0.01350 0.00255 0.01862 0.00302
|
||
|
36 37 38 39 40
|
||
|
(A1)--V (A1)--V (E)--V (E)--V (E)--V
|
||
|
Eigenvalues -- 1.34220 1.43905 1.45009 1.45009 1.57225
|
||
|
1 1 Si 1S 0.00355 0.00071 0.00000 0.00000 0.00000
|
||
|
2 2S -0.04391 0.15481 0.00000 0.00000 0.00000
|
||
|
3 3S -0.02073 0.34752 0.00000 0.00000 0.00000
|
||
|
4 4S -0.05187 -0.03334 0.00000 0.00000 0.00000
|
||
|
5 5S 0.89991 -0.55761 0.00000 0.00000 0.00000
|
||
|
6 6PX 0.00000 0.00000 0.03863 0.00000 -0.01125
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.03863 0.00000
|
||
|
8 6PZ 0.05866 0.02813 0.00000 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000 -0.18426 0.00000 -0.21025
|
||
|
10 7PY 0.00000 0.00000 0.00000 -0.18426 0.00000
|
||
|
11 7PZ -0.34267 -0.20072 0.00000 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 -0.03859 0.00000 0.01820
|
||
|
13 8PY 0.00000 0.00000 0.00000 -0.03859 0.00000
|
||
|
14 8PZ -0.04479 -0.03217 0.00000 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 -0.64426 0.00000 0.31229
|
||
|
16 9PY 0.00000 0.00000 0.00000 -0.64426 0.00000
|
||
|
17 9PZ -0.44027 -0.03381 0.00000 0.00000 0.00000
|
||
|
18 10D 0 -0.13012 0.73341 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.04161 0.00000 -0.68727
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.04161 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 1.32807 0.00000
|
||
|
22 10D-2 0.00000 0.00000 1.32807 0.00000 -0.78027
|
||
|
23 11D 0 0.30312 -0.14343 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 -0.30551 0.00000 0.09230
|
||
|
25 11D-1 0.00000 0.00000 0.00000 -0.30551 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 -0.02943 0.00000
|
||
|
27 11D-2 0.00000 0.00000 -0.02943 0.00000 0.21190
|
||
|
28 12F 0 1.05179 0.03294 0.00000 0.00000 0.00000
|
||
|
29 12F+1 0.00000 0.00000 0.95053 0.00000 0.64722
|
||
|
30 12F-1 0.00000 0.00000 0.00000 0.95053 0.00000
|
||
|
31 12F+2 0.00000 0.00000 0.00000 -0.45701 0.00000
|
||
|
32 12F-2 0.00000 0.00000 -0.45701 0.00000 1.18580
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 -0.20953 1.14540 0.00000 0.00000 0.00000
|
||
|
35 2 H 1S 0.05568 -0.13208 0.00000 -0.06967 0.00000
|
||
|
36 2S -0.52993 0.75614 0.00000 1.00918 0.00000
|
||
|
37 3S -0.11205 -0.21581 0.00000 0.28552 0.00000
|
||
|
38 4PX 0.00000 0.00000 0.04434 0.00000 -0.04022
|
||
|
39 4PY 0.01284 -0.05285 0.00000 -0.03882 0.00000
|
||
|
40 4PZ -0.04056 -0.01513 0.00000 -0.04027 0.00000
|
||
|
41 5PX 0.00000 0.00000 -0.69290 0.00000 0.58193
|
||
|
42 5PY 0.11196 0.37874 0.00000 0.27169 0.00000
|
||
|
43 5PZ 0.45337 0.36747 0.00000 0.64042 0.00000
|
||
|
44 6D 0 -0.00040 -0.01119 0.00000 0.00081 0.00000
|
||
|
45 6D+1 0.00000 0.00000 -0.02383 0.00000 0.01308
|
||
|
46 6D-1 0.00300 -0.02332 0.00000 -0.01183 0.00000
|
||
|
47 6D+2 0.01693 -0.00520 0.00000 -0.00703 0.00000
|
||
|
48 6D-2 0.00000 0.00000 -0.00730 0.00000 -0.01735
|
||
|
49 3 H 1S 0.05568 -0.13208 -0.06034 0.03484 0.08076
|
||
|
50 2S -0.52993 0.75614 0.87398 -0.50459 -0.63313
|
||
|
51 3S -0.11205 -0.21581 0.24727 -0.14276 -0.02373
|
||
|
52 4PX 0.01112 -0.04577 -0.01803 0.03601 -0.00164
|
||
|
53 4PY -0.00642 0.02642 0.03601 0.02355 -0.02228
|
||
|
54 4PZ -0.04056 -0.01513 -0.03487 0.02013 -0.06074
|
||
|
55 5PX 0.09696 0.32800 0.03055 -0.41768 0.15659
|
||
|
56 5PY -0.05598 -0.18937 -0.41768 -0.45175 0.24557
|
||
|
57 5PZ 0.45337 0.36747 0.55462 -0.32021 0.74412
|
||
|
58 6D 0 -0.00040 -0.01119 0.00070 -0.00041 0.02561
|
||
|
59 6D+1 0.00260 -0.02020 -0.01483 -0.00520 -0.01102
|
||
|
60 6D-1 -0.00150 0.01166 -0.00520 -0.02083 0.01391
|
||
|
61 6D+2 -0.00847 0.00260 -0.00011 -0.00723 -0.00994
|
||
|
62 6D-2 0.01466 -0.00450 -0.00710 -0.00011 -0.00014
|
||
|
63 4 H 1S 0.05568 -0.13208 0.06034 0.03484 -0.08076
|
||
|
64 2S -0.52993 0.75614 -0.87398 -0.50459 0.63313
|
||
|
65 3S -0.11205 -0.21581 -0.24727 -0.14276 0.02373
|
||
|
66 4PX -0.01112 0.04577 -0.01803 -0.03601 -0.00164
|
||
|
67 4PY -0.00642 0.02642 -0.03601 0.02355 0.02228
|
||
|
68 4PZ -0.04056 -0.01513 0.03487 0.02013 0.06074
|
||
|
69 5PX -0.09696 -0.32800 0.03055 0.41768 0.15659
|
||
|
70 5PY -0.05598 -0.18937 0.41768 -0.45175 -0.24557
|
||
|
71 5PZ 0.45337 0.36747 -0.55462 -0.32021 -0.74412
|
||
|
72 6D 0 -0.00040 -0.01119 -0.00070 -0.00041 -0.02561
|
||
|
73 6D+1 -0.00260 0.02020 -0.01483 0.00520 -0.01102
|
||
|
74 6D-1 -0.00150 0.01166 0.00520 -0.02083 -0.01391
|
||
|
75 6D+2 -0.00847 0.00260 0.00011 -0.00723 0.00994
|
||
|
76 6D-2 -0.01466 0.00450 -0.00710 0.00011 -0.00014
|
||
|
41 42 43 44 45
|
||
|
(E)--V (A2)--V (A1)--V (E)--V (E)--V
|
||
|
Eigenvalues -- 1.57225 1.59461 1.62614 1.79775 1.79775
|
||
|
1 1 Si 1S 0.00000 0.00000 0.08905 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 -0.31250 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 1.54439 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 0.86410 0.00000 0.00000
|
||
|
5 5S 0.00000 0.00000 4.03909 0.00000 0.00000
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000 -0.18459
|
||
|
7 6PY -0.01125 0.00000 0.00000 -0.18459 0.00000
|
||
|
8 6PZ 0.00000 0.00000 0.02274 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 2.54445
|
||
|
10 7PY -0.21025 0.00000 0.00000 2.54445 0.00000
|
||
|
11 7PZ 0.00000 0.00000 -1.24171 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.30432
|
||
|
13 8PY 0.01820 0.00000 0.00000 0.30432 0.00000
|
||
|
14 8PZ 0.00000 0.00000 -0.02143 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 1.08553
|
||
|
16 9PY 0.31229 0.00000 0.00000 1.08553 0.00000
|
||
|
17 9PZ 0.00000 0.00000 -0.68579 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 -0.73961 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 -0.59703
|
||
|
20 10D-1 -0.68727 0.00000 0.00000 -0.59703 0.00000
|
||
|
21 10D+2 -0.78027 0.00000 0.00000 -1.06359 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 -1.06359
|
||
|
23 11D 0 0.00000 0.00000 -0.77477 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 -0.77182
|
||
|
25 11D-1 0.09230 0.00000 0.00000 -0.77182 0.00000
|
||
|
26 11D+2 0.21190 0.00000 0.00000 -1.21527 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 -1.21527
|
||
|
28 12F 0 0.00000 0.00000 0.58109 0.00000 0.00000
|
||
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 -0.24936
|
||
|
30 12F-1 0.64722 0.00000 0.00000 -0.24936 0.00000
|
||
|
31 12F+2 1.18580 0.00000 0.00000 0.78584 0.00000
|
||
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.78584
|
||
|
33 12F+3 0.00000 1.51385 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 -1.14585 0.00000 0.00000
|
||
|
35 2 H 1S 0.09325 0.00000 -0.02153 -0.10177 0.00000
|
||
|
36 2S -0.73107 0.00000 -1.59550 -2.24998 0.00000
|
||
|
37 3S -0.02741 0.00000 -1.35232 -1.33106 0.00000
|
||
|
38 4PX 0.00000 -0.06363 0.00000 0.00000 -0.02555
|
||
|
39 4PY 0.01123 0.00000 -0.06553 -0.14930 0.00000
|
||
|
40 4PZ -0.07013 0.00000 0.03146 0.03419 0.00000
|
||
|
41 5PX 0.00000 0.74578 0.00000 0.00000 0.25448
|
||
|
42 5PY 0.01481 0.00000 1.30892 1.90720 0.00000
|
||
|
43 5PZ 0.85924 0.00000 -0.49915 -0.50848 0.00000
|
||
|
44 6D 0 0.02957 0.00000 0.00435 0.01759 0.00000
|
||
|
45 6D+1 0.00000 -0.01198 0.00000 0.00000 0.00153
|
||
|
46 6D-1 -0.01905 0.00000 0.01396 0.01056 0.00000
|
||
|
47 6D+2 0.00560 0.00000 0.02086 0.01587 0.00000
|
||
|
48 6D-2 0.00000 -0.04593 0.00000 0.00000 -0.00570
|
||
|
49 3 H 1S -0.04663 0.00000 -0.02153 0.05089 -0.08814
|
||
|
50 2S 0.36554 0.00000 -1.59550 1.12499 -1.94854
|
||
|
51 3S 0.01370 0.00000 -1.35232 0.66553 -1.15273
|
||
|
52 4PX -0.02228 0.03182 -0.05675 0.05359 -0.11836
|
||
|
53 4PY -0.02736 0.05511 0.03276 -0.05649 0.05359
|
||
|
54 4PZ 0.03507 0.00000 0.03146 -0.01709 0.02961
|
||
|
55 5PX 0.24557 -0.37289 1.13356 -0.71565 1.49402
|
||
|
56 5PY 0.44015 -0.64586 -0.65446 0.66766 -0.71565
|
||
|
57 5PZ -0.42962 0.00000 -0.49915 0.25424 -0.44036
|
||
|
58 6D 0 -0.01479 0.00000 0.00435 -0.00879 0.01523
|
||
|
59 6D+1 0.01391 0.00599 0.01209 -0.00391 0.00831
|
||
|
60 6D-1 0.00505 0.01038 -0.00698 0.00379 -0.00391
|
||
|
61 6D+2 -0.01161 0.03978 -0.01043 -0.00031 -0.00934
|
||
|
62 6D-2 -0.00994 0.02297 0.01807 -0.00934 0.01048
|
||
|
63 4 H 1S -0.04663 0.00000 -0.02153 0.05089 0.08814
|
||
|
64 2S 0.36554 0.00000 -1.59550 1.12499 1.94854
|
||
|
65 3S 0.01370 0.00000 -1.35232 0.66553 1.15273
|
||
|
66 4PX 0.02228 0.03182 0.05675 -0.05359 -0.11836
|
||
|
67 4PY -0.02736 -0.05511 0.03276 -0.05649 -0.05359
|
||
|
68 4PZ 0.03507 0.00000 0.03146 -0.01709 -0.02961
|
||
|
69 5PX -0.24557 -0.37289 -1.13356 0.71565 1.49402
|
||
|
70 5PY 0.44015 0.64586 -0.65446 0.66766 0.71565
|
||
|
71 5PZ -0.42962 0.00000 -0.49915 0.25424 0.44036
|
||
|
72 6D 0 -0.01479 0.00000 0.00435 -0.00879 -0.01523
|
||
|
73 6D+1 -0.01391 0.00599 -0.01209 0.00391 0.00831
|
||
|
74 6D-1 0.00505 -0.01038 -0.00698 0.00379 0.00391
|
||
|
75 6D+2 -0.01161 -0.03978 -0.01043 -0.00031 0.00934
|
||
|
76 6D-2 0.00994 0.02297 -0.01807 0.00934 0.01048
|
||
|
46 47 48 49 50
|
||
|
(A1)--V (E)--V (E)--V (A1)--V (E)--V
|
||
|
Eigenvalues -- 2.45336 2.63005 2.63005 2.79536 3.12992
|
||
|
1 1 Si 1S 0.00477 0.00000 0.00000 0.00541 0.00000
|
||
|
2 2S -0.68613 0.00000 0.00000 0.66292 0.00000
|
||
|
3 3S -1.13488 0.00000 0.00000 1.29765 0.00000
|
||
|
4 4S 1.07070 0.00000 0.00000 -1.08798 0.00000
|
||
|
5 5S 0.58784 0.00000 0.00000 0.17100 0.00000
|
||
|
6 6PX 0.00000 0.54673 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.54673 0.00000 0.73331
|
||
|
8 6PZ -0.79005 0.00000 0.00000 -0.14515 0.00000
|
||
|
9 7PX 0.00000 1.68620 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 1.68620 0.00000 4.22169
|
||
|
11 7PZ -1.27303 0.00000 0.00000 -0.39171 0.00000
|
||
|
12 8PX 0.00000 -1.14725 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 -1.14725 0.00000 -1.51016
|
||
|
14 8PZ 1.57190 0.00000 0.00000 0.32080 0.00000
|
||
|
15 9PX 0.00000 0.05048 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.05048 0.00000 0.95707
|
||
|
17 9PZ 0.34412 0.00000 0.00000 0.02177 0.00000
|
||
|
18 10D 0 0.09953 0.00000 0.00000 -0.15985 0.00000
|
||
|
19 10D+1 0.00000 -0.22889 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 -0.22889 0.00000 -1.03967
|
||
|
21 10D+2 0.00000 0.00000 -0.39883 0.00000 -1.64931
|
||
|
22 10D-2 0.00000 -0.39883 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.01802 0.00000 0.00000 -0.12374 0.00000
|
||
|
24 11D+1 0.00000 -0.23606 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 -0.23606 0.00000 -0.51941
|
||
|
26 11D+2 0.00000 0.00000 -0.35078 0.00000 -0.83632
|
||
|
27 11D-2 0.00000 -0.35078 0.00000 0.00000 0.00000
|
||
|
28 12F 0 0.05037 0.00000 0.00000 0.31312 0.00000
|
||
|
29 12F+1 0.00000 -0.18051 0.00000 0.00000 0.00000
|
||
|
30 12F-1 0.00000 0.00000 -0.18051 0.00000 -0.35470
|
||
|
31 12F+2 0.00000 0.00000 0.36416 0.00000 0.69288
|
||
|
32 12F-2 0.00000 0.36416 0.00000 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.10913 0.00000 0.00000 -0.54904 0.00000
|
||
|
35 2 H 1S 0.08561 0.00000 -0.85866 -0.82446 0.95259
|
||
|
36 2S -0.05586 0.00000 0.02436 0.46617 -4.10976
|
||
|
37 3S -0.04637 0.00000 -0.69329 -0.37918 -0.78767
|
||
|
38 4PX 0.00000 -0.00928 0.00000 0.00000 0.00000
|
||
|
39 4PY 0.02032 0.00000 -0.00235 -0.02880 -0.08836
|
||
|
40 4PZ -0.01383 0.00000 -0.00743 0.01188 0.01970
|
||
|
41 5PX 0.00000 0.06548 0.00000 0.00000 0.00000
|
||
|
42 5PY 0.02599 0.00000 0.48257 0.12914 1.71223
|
||
|
43 5PZ 0.15450 0.00000 -0.13320 -0.08800 -0.52923
|
||
|
44 6D 0 0.00428 0.00000 0.07179 0.10271 0.05927
|
||
|
45 6D+1 0.00000 0.02985 0.00000 0.00000 0.00000
|
||
|
46 6D-1 0.02416 0.00000 0.14535 0.05754 -0.00707
|
||
|
47 6D+2 0.04037 0.00000 0.20460 0.09900 -0.01918
|
||
|
48 6D-2 0.00000 0.06178 0.00000 0.00000 0.00000
|
||
|
49 3 H 1S 0.08561 -0.74362 0.42933 -0.82446 -0.47630
|
||
|
50 2S -0.05586 0.02109 -0.01218 0.46617 2.05488
|
||
|
51 3S -0.04637 -0.60040 0.34664 -0.37918 0.39384
|
||
|
52 4PX 0.01760 -0.00408 -0.00300 -0.02494 0.03396
|
||
|
53 4PY -0.01016 -0.00300 -0.00755 0.01440 -0.02954
|
||
|
54 4PZ -0.01383 -0.00643 0.00371 0.01188 -0.00985
|
||
|
55 5PX 0.02250 0.37830 -0.18061 0.11184 -0.71149
|
||
|
56 5PY -0.01299 -0.18061 0.16975 -0.06457 0.47989
|
||
|
57 5PZ 0.15450 -0.11536 0.06660 -0.08800 0.26461
|
||
|
58 6D 0 0.00428 0.06217 -0.03589 0.10271 -0.02963
|
||
|
59 6D+1 0.02092 0.11647 -0.05001 0.04983 -0.01288
|
||
|
60 6D-1 -0.01208 -0.05001 0.05873 -0.02877 -0.02939
|
||
|
61 6D+2 -0.02019 -0.06184 0.09749 -0.04950 -0.07036
|
||
|
62 6D-2 0.03496 0.16890 -0.06184 0.08574 -0.02955
|
||
|
63 4 H 1S 0.08561 0.74362 0.42933 -0.82446 -0.47630
|
||
|
64 2S -0.05586 -0.02109 -0.01218 0.46617 2.05488
|
||
|
65 3S -0.04637 0.60040 0.34664 -0.37918 0.39384
|
||
|
66 4PX -0.01760 -0.00408 0.00300 0.02494 -0.03396
|
||
|
67 4PY -0.01016 0.00300 -0.00755 0.01440 -0.02954
|
||
|
68 4PZ -0.01383 0.00643 0.00371 0.01188 -0.00985
|
||
|
69 5PX -0.02250 0.37830 0.18061 -0.11184 0.71149
|
||
|
70 5PY -0.01299 0.18061 0.16975 -0.06457 0.47989
|
||
|
71 5PZ 0.15450 0.11536 0.06660 -0.08800 0.26461
|
||
|
72 6D 0 0.00428 -0.06217 -0.03589 0.10271 -0.02963
|
||
|
73 6D+1 -0.02092 0.11647 0.05001 -0.04983 0.01288
|
||
|
74 6D-1 -0.01208 0.05001 0.05873 -0.02877 -0.02939
|
||
|
75 6D+2 -0.02019 0.06184 0.09749 -0.04950 -0.07036
|
||
|
76 6D-2 -0.03496 0.16890 0.06184 -0.08574 0.02955
|
||
|
51 52 53 54 55
|
||
|
(E)--V (A2)--V (E)--V (E)--V (E)--V
|
||
|
Eigenvalues -- 3.12992 3.43609 3.47634 3.47634 3.63403
|
||
|
1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 6PX 0.73331 0.00000 -0.03758 0.00000 0.02218
|
||
|
7 6PY 0.00000 0.00000 0.00000 -0.03758 0.00000
|
||
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PX 4.22169 0.00000 -0.31119 0.00000 0.09027
|
||
|
10 7PY 0.00000 0.00000 0.00000 -0.31119 0.00000
|
||
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PX -1.51016 0.00000 0.09022 0.00000 -0.04511
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.09022 0.00000
|
||
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PX 0.95707 0.00000 -0.01520 0.00000 0.13828
|
||
|
16 9PY 0.00000 0.00000 0.00000 -0.01520 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 10D+1 -1.03967 0.00000 0.00536 0.00000 -0.16487
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00536 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.18958 0.00000
|
||
|
22 10D-2 -1.64931 0.00000 0.18958 0.00000 -0.08485
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 -0.51941 0.00000 0.00648 0.00000 0.07544
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00648 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 -0.00510 0.00000
|
||
|
27 11D-2 -0.83632 0.00000 -0.00510 0.00000 -0.12201
|
||
|
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 12F+1 -0.35470 0.00000 -0.02017 0.00000 0.11891
|
||
|
30 12F-1 0.00000 0.00000 0.00000 -0.02017 0.00000
|
||
|
31 12F+2 0.00000 0.00000 0.00000 -0.05924 0.00000
|
||
|
32 12F-2 0.69288 0.00000 -0.05924 0.00000 -0.18947
|
||
|
33 12F+3 0.00000 -0.03798 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 2 H 1S 0.00000 0.00000 0.00000 -0.07234 0.00000
|
||
|
36 2S 0.00000 0.00000 0.00000 0.28771 0.00000
|
||
|
37 3S 0.00000 0.00000 0.00000 0.01667 0.00000
|
||
|
38 4PX -0.00993 -0.07668 -0.00020 0.00000 0.05341
|
||
|
39 4PY 0.00000 0.00000 0.00000 0.01757 0.00000
|
||
|
40 4PZ 0.00000 0.00000 0.00000 0.08677 0.00000
|
||
|
41 5PX 0.06911 0.01868 -0.04123 0.00000 -0.04517
|
||
|
42 5PY 0.00000 0.00000 0.00000 -0.10138 0.00000
|
||
|
43 5PZ 0.00000 0.00000 0.00000 0.00683 0.00000
|
||
|
44 6D 0 0.00000 0.00000 0.00000 0.62223 0.00000
|
||
|
45 6D+1 -0.03683 0.42138 0.33439 0.00000 0.75316
|
||
|
46 6D-1 0.00000 0.00000 0.00000 0.14846 0.00000
|
||
|
47 6D+2 0.00000 0.00000 0.00000 -0.37033 0.00000
|
||
|
48 6D-2 -0.08742 0.39111 -0.08400 0.00000 0.05499
|
||
|
49 3 H 1S 0.82497 0.00000 -0.06265 0.03617 0.11822
|
||
|
50 2S -3.55916 0.00000 0.24916 -0.14385 -0.19464
|
||
|
51 3S -0.68214 0.00000 0.01444 -0.00834 -0.06120
|
||
|
52 4PX -0.06875 0.03834 0.01313 -0.00770 0.05443
|
||
|
53 4PY 0.03396 0.06641 -0.00770 0.00424 -0.00059
|
||
|
54 4PZ 0.01706 0.00000 0.07514 -0.04338 -0.02383
|
||
|
55 5PX 1.30145 -0.00934 -0.08635 0.02605 0.00253
|
||
|
56 5PY -0.71149 -0.01618 0.02605 -0.05627 -0.02754
|
||
|
57 5PZ -0.45832 0.00000 0.00592 -0.00342 0.00314
|
||
|
58 6D 0 0.05133 0.00000 0.53886 -0.31111 -0.30351
|
||
|
59 6D+1 -0.01451 -0.21069 0.19494 0.08051 0.21753
|
||
|
60 6D-1 -0.01288 -0.36493 0.08051 0.28791 0.30924
|
||
|
61 6D+2 -0.02955 -0.33871 0.12398 -0.15558 -0.01132
|
||
|
62 6D-2 -0.03624 -0.19555 -0.29875 0.12398 0.07459
|
||
|
63 4 H 1S -0.82497 0.00000 0.06265 0.03617 -0.11822
|
||
|
64 2S 3.55916 0.00000 -0.24916 -0.14385 0.19464
|
||
|
65 3S 0.68214 0.00000 -0.01444 -0.00834 0.06120
|
||
|
66 4PX -0.06875 0.03834 0.01313 0.00770 0.05443
|
||
|
67 4PY -0.03396 -0.06641 0.00770 0.00424 0.00059
|
||
|
68 4PZ -0.01706 0.00000 -0.07514 -0.04338 0.02383
|
||
|
69 5PX 1.30145 -0.00934 -0.08635 -0.02605 0.00253
|
||
|
70 5PY 0.71149 0.01618 -0.02605 -0.05627 0.02754
|
||
|
71 5PZ 0.45832 0.00000 -0.00592 -0.00342 -0.00314
|
||
|
72 6D 0 -0.05133 0.00000 -0.53886 -0.31111 0.30351
|
||
|
73 6D+1 -0.01451 -0.21069 0.19494 -0.08051 0.21753
|
||
|
74 6D-1 0.01288 0.36493 -0.08051 0.28791 -0.30924
|
||
|
75 6D+2 0.02955 0.33871 -0.12398 -0.15558 0.01132
|
||
|
76 6D-2 -0.03624 -0.19555 -0.29875 -0.12398 0.07459
|
||
|
56 57 58 59 60
|
||
|
(E)--V (A1)--V (A1)--V (E)--V (E)--V
|
||
|
Eigenvalues -- 3.63403 3.63665 3.73671 3.83385 3.83385
|
||
|
1 1 Si 1S 0.00000 0.01041 0.03026 0.00000 0.00000
|
||
|
2 2S 0.00000 0.64768 1.95223 0.00000 0.00000
|
||
|
3 3S 0.00000 1.43030 4.28477 0.00000 0.00000
|
||
|
4 4S 0.00000 -0.95014 -2.82695 0.00000 0.00000
|
||
|
5 5S 0.00000 0.25639 0.09097 0.00000 0.00000
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.01539 0.00000
|
||
|
7 6PY 0.02218 0.00000 0.00000 0.00000 0.01539
|
||
|
8 6PZ 0.00000 -0.06979 -0.24435 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.47942 0.00000
|
||
|
10 7PY 0.09027 0.00000 0.00000 0.00000 0.47942
|
||
|
11 7PZ 0.00000 -0.16878 -1.08259 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 -0.10551 0.00000
|
||
|
13 8PY -0.04511 0.00000 0.00000 0.00000 -0.10551
|
||
|
14 8PZ 0.00000 0.10917 0.50503 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 -0.38921 0.00000
|
||
|
16 9PY 0.13828 0.00000 0.00000 0.00000 -0.38921
|
||
|
17 9PZ 0.00000 -0.18850 -0.08581 0.00000 0.00000
|
||
|
18 10D 0 0.00000 -0.22983 -0.49885 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.08429 0.00000
|
||
|
20 10D-1 -0.16487 0.00000 0.00000 0.00000 0.08429
|
||
|
21 10D+2 -0.08485 0.00000 0.00000 0.00000 -0.02438
|
||
|
22 10D-2 0.00000 0.00000 0.00000 -0.02438 0.00000
|
||
|
23 11D 0 0.00000 -0.26440 -0.22089 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 -0.15522 0.00000
|
||
|
25 11D-1 0.07544 0.00000 0.00000 0.00000 -0.15522
|
||
|
26 11D+2 -0.12201 0.00000 0.00000 0.00000 0.11895
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.11895 0.00000
|
||
|
28 12F 0 0.00000 0.17639 0.22466 0.00000 0.00000
|
||
|
29 12F+1 0.00000 0.00000 0.00000 -0.15182 0.00000
|
||
|
30 12F-1 0.11891 0.00000 0.00000 0.00000 -0.15182
|
||
|
31 12F+2 -0.18947 0.00000 0.00000 0.00000 -0.20949
|
||
|
32 12F-2 0.00000 0.00000 0.00000 -0.20949 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 -0.11157 -0.70463 0.00000 0.00000
|
||
|
35 2 H 1S 0.13651 0.07337 0.10670 0.00000 0.18660
|
||
|
36 2S -0.22476 -0.48454 -1.29527 0.00000 -0.38228
|
||
|
37 3S -0.07066 -0.14334 -0.19381 0.00000 0.40056
|
||
|
38 4PX 0.00000 0.00000 0.00000 -0.56216 0.00000
|
||
|
39 4PY 0.05477 -0.12304 -0.25112 0.00000 0.25168
|
||
|
40 4PZ -0.02752 -0.16950 0.06895 0.00000 -0.21793
|
||
|
41 5PX 0.00000 0.00000 0.00000 0.18432 0.00000
|
||
|
42 5PY 0.01843 0.29316 0.77476 0.00000 -0.08051
|
||
|
43 5PZ 0.00363 -0.02199 -0.28280 0.00000 -0.01524
|
||
|
44 6D 0 -0.35046 0.12506 -0.31417 0.00000 0.04430
|
||
|
45 6D+1 0.00000 0.00000 0.00000 -0.03007 0.00000
|
||
|
46 6D-1 0.03899 0.34731 -0.20151 0.00000 0.16042
|
||
|
47 6D+2 0.08112 -0.40848 -0.09226 0.00000 -0.05588
|
||
|
48 6D-2 0.00000 0.00000 0.00000 0.64717 0.00000
|
||
|
49 3 H 1S -0.06826 0.07337 0.10670 0.16160 -0.09330
|
||
|
50 2S 0.11238 -0.48454 -1.29527 -0.33107 0.19114
|
||
|
51 3S 0.03533 -0.14334 -0.19381 0.34690 -0.20028
|
||
|
52 4PX -0.00059 -0.10656 -0.21748 0.04822 -0.35240
|
||
|
53 4PY 0.05375 0.06152 0.12556 -0.35240 -0.35870
|
||
|
54 4PZ 0.01376 -0.16950 0.06895 -0.18874 0.10897
|
||
|
55 5PX -0.02754 0.25389 0.67096 -0.01430 0.11467
|
||
|
56 5PY -0.02927 -0.14658 -0.38738 0.11467 0.11811
|
||
|
57 5PZ -0.00181 -0.02199 -0.28280 -0.01320 0.00762
|
||
|
58 6D 0 0.17523 0.12506 -0.31417 0.03836 -0.02215
|
||
|
59 6D+1 0.30924 0.30078 -0.17451 0.11280 -0.08248
|
||
|
60 6D-1 0.57462 -0.17366 0.10075 -0.08248 0.01755
|
||
|
61 6D+2 0.06152 0.20424 0.04613 0.30443 0.47141
|
||
|
62 6D-2 -0.01132 -0.35376 -0.07990 0.11989 0.30443
|
||
|
63 4 H 1S -0.06826 0.07337 0.10670 -0.16160 -0.09330
|
||
|
64 2S 0.11238 -0.48454 -1.29527 0.33107 0.19114
|
||
|
65 3S 0.03533 -0.14334 -0.19381 -0.34690 -0.20028
|
||
|
66 4PX 0.00059 0.10656 0.21748 0.04822 0.35240
|
||
|
67 4PY 0.05375 0.06152 0.12556 0.35240 -0.35870
|
||
|
68 4PZ 0.01376 -0.16950 0.06895 0.18874 0.10897
|
||
|
69 5PX 0.02754 -0.25389 -0.67096 -0.01430 -0.11467
|
||
|
70 5PY -0.02927 -0.14658 -0.38738 -0.11467 0.11811
|
||
|
71 5PZ -0.00181 -0.02199 -0.28280 0.01320 0.00762
|
||
|
72 6D 0 0.17523 0.12506 -0.31417 -0.03836 -0.02215
|
||
|
73 6D+1 -0.30924 -0.30078 0.17451 0.11280 0.08248
|
||
|
74 6D-1 0.57462 -0.17366 0.10075 0.08248 0.01755
|
||
|
75 6D+2 0.06152 0.20424 0.04613 -0.30443 0.47141
|
||
|
76 6D-2 0.01132 0.35376 0.07990 0.11989 -0.30443
|
||
|
61 62 63 64 65
|
||
|
(A1)--V (E)--V (E)--V (A2)--V (E)--V
|
||
|
Eigenvalues -- 3.87617 3.88088 3.88088 3.99375 4.18468
|
||
|
1 1 Si 1S 0.01839 0.00000 0.00000 0.00000 0.00000
|
||
|
2 2S 0.85677 0.00000 0.00000 0.00000 0.00000
|
||
|
3 3S 1.97623 0.00000 0.00000 0.00000 0.00000
|
||
|
4 4S -1.25597 0.00000 0.00000 0.00000 0.00000
|
||
|
5 5S -0.38023 0.00000 0.00000 0.00000 0.00000
|
||
|
6 6PX 0.00000 0.00000 0.01573 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.01573 0.00000 0.00000 0.02222
|
||
|
8 6PZ -0.12790 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.04419 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.04419 0.00000 0.00000 0.49075
|
||
|
11 7PZ -0.78289 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 -0.02549 0.00000 0.00000
|
||
|
13 8PY 0.00000 -0.02549 0.00000 0.00000 -0.12522
|
||
|
14 8PZ 0.32553 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.12117 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.12117 0.00000 0.00000 -0.05664
|
||
|
17 9PZ 0.17398 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10D 0 -0.28661 0.00000 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 -0.01402 0.00000 0.00000
|
||
|
20 10D-1 0.00000 -0.01402 0.00000 0.00000 0.14490
|
||
|
21 10D+2 0.00000 -0.18538 0.00000 0.00000 0.11249
|
||
|
22 10D-2 0.00000 0.00000 -0.18538 0.00000 0.00000
|
||
|
23 11D 0 0.02751 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 -0.27629 0.00000 0.00000
|
||
|
25 11D-1 0.00000 -0.27629 0.00000 0.00000 0.01802
|
||
|
26 11D+2 0.00000 0.18440 0.00000 0.00000 -0.15182
|
||
|
27 11D-2 0.00000 0.00000 0.18440 0.00000 0.00000
|
||
|
28 12F 0 0.39127 0.00000 0.00000 0.00000 0.00000
|
||
|
29 12F+1 0.00000 0.00000 0.30013 0.00000 0.00000
|
||
|
30 12F-1 0.00000 0.30013 0.00000 0.00000 -0.34665
|
||
|
31 12F+2 0.00000 0.17025 0.00000 0.00000 -0.13828
|
||
|
32 12F-2 0.00000 0.00000 0.17025 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.31452 0.00000
|
||
|
34 12F-3 -0.05408 0.00000 0.00000 0.00000 0.00000
|
||
|
35 2 H 1S 0.14352 0.01241 0.00000 0.00000 0.07986
|
||
|
36 2S -0.70632 -0.09830 0.00000 0.00000 -0.33204
|
||
|
37 3S 0.12274 -0.11629 0.00000 0.00000 0.24431
|
||
|
38 4PX 0.00000 0.00000 -0.06933 0.69677 0.00000
|
||
|
39 4PY 0.18594 0.16889 0.00000 0.00000 0.64212
|
||
|
40 4PZ 0.32171 0.65471 0.00000 0.00000 0.39628
|
||
|
41 5PX 0.00000 0.00000 0.07873 -0.28025 0.00000
|
||
|
42 5PY 0.20667 -0.00763 0.00000 0.00000 -0.35310
|
||
|
43 5PZ -0.18603 -0.17937 0.00000 0.00000 -0.52839
|
||
|
44 6D 0 0.40650 0.18860 0.00000 0.00000 -0.13464
|
||
|
45 6D+1 0.00000 0.00000 0.07855 0.17825 0.00000
|
||
|
46 6D-1 -0.25601 -0.56328 0.00000 0.00000 0.41052
|
||
|
47 6D+2 -0.15180 0.23615 0.00000 0.00000 -0.14891
|
||
|
48 6D-2 0.00000 0.00000 0.19894 -0.11290 0.00000
|
||
|
49 3 H 1S 0.14352 -0.00620 0.01074 0.00000 -0.03993
|
||
|
50 2S -0.70632 0.04915 -0.08513 0.00000 0.16602
|
||
|
51 3S 0.12274 0.05814 -0.10071 0.00000 -0.12216
|
||
|
52 4PX 0.16103 -0.10315 0.10933 -0.34838 -0.03548
|
||
|
53 4PY -0.09297 -0.00978 -0.10315 -0.60342 0.58067
|
||
|
54 4PZ 0.32171 -0.32736 0.56700 0.00000 -0.19814
|
||
|
55 5PX 0.17898 0.03740 0.01396 0.14012 -0.05847
|
||
|
56 5PY -0.10333 0.05714 0.03740 0.24270 -0.45437
|
||
|
57 5PZ -0.18603 0.08969 -0.15534 0.00000 0.26420
|
||
|
58 6D 0 0.40650 -0.09430 0.16333 0.00000 0.06732
|
||
|
59 6D+1 -0.22171 0.27792 -0.40282 -0.08913 -0.23796
|
||
|
60 6D-1 0.12801 -0.08191 0.27792 -0.15437 -0.00164
|
||
|
61 6D+2 0.07590 0.20824 -0.01611 0.09777 0.09619
|
||
|
62 6D-2 -0.13146 -0.01611 0.22684 0.05645 0.14151
|
||
|
63 4 H 1S 0.14352 -0.00620 -0.01074 0.00000 -0.03993
|
||
|
64 2S -0.70632 0.04915 0.08513 0.00000 0.16602
|
||
|
65 3S 0.12274 0.05814 0.10071 0.00000 -0.12216
|
||
|
66 4PX -0.16103 0.10315 0.10933 -0.34838 0.03548
|
||
|
67 4PY -0.09297 -0.00978 0.10315 0.60342 0.58067
|
||
|
68 4PZ 0.32171 -0.32736 -0.56700 0.00000 -0.19814
|
||
|
69 5PX -0.17898 -0.03740 0.01396 0.14012 0.05847
|
||
|
70 5PY -0.10333 0.05714 -0.03740 -0.24270 -0.45437
|
||
|
71 5PZ -0.18603 0.08969 0.15534 0.00000 0.26420
|
||
|
72 6D 0 0.40650 -0.09430 -0.16333 0.00000 0.06732
|
||
|
73 6D+1 0.22171 -0.27792 -0.40282 -0.08913 0.23796
|
||
|
74 6D-1 0.12801 -0.08191 -0.27792 0.15437 -0.00164
|
||
|
75 6D+2 0.07590 0.20824 0.01611 -0.09777 0.09619
|
||
|
76 6D-2 0.13146 0.01611 0.22684 0.05645 -0.14151
|
||
|
66 67 68 69 70
|
||
|
(E)--V (A1)--V (A2)--V (E)--V (E)--V
|
||
|
Eigenvalues -- 4.18468 4.23846 4.25805 4.30346 4.30346
|
||
|
1 1 Si 1S 0.00000 0.02335 0.00000 0.00000 0.00000
|
||
|
2 2S 0.00000 0.70639 0.00000 0.00000 0.00000
|
||
|
3 3S 0.00000 1.77181 0.00000 0.00000 0.00000
|
||
|
4 4S 0.00000 -1.10498 0.00000 0.00000 0.00000
|
||
|
5 5S 0.00000 -0.52848 0.00000 0.00000 0.00000
|
||
|
6 6PX 0.02222 0.00000 0.00000 -0.00182 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.00000 -0.00182
|
||
|
8 6PZ 0.00000 -0.09129 0.00000 0.00000 0.00000
|
||
|
9 7PX 0.49075 0.00000 0.00000 0.30929 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.30929
|
||
|
11 7PZ 0.00000 -0.83160 0.00000 0.00000 0.00000
|
||
|
12 8PX -0.12522 0.00000 0.00000 -0.07149 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.00000 -0.07149
|
||
|
14 8PZ 0.00000 0.25802 0.00000 0.00000 0.00000
|
||
|
15 9PX -0.05664 0.00000 0.00000 -0.06357 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00000 -0.06357
|
||
|
17 9PZ 0.00000 -0.04991 0.00000 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.06573 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.14490 0.00000 0.00000 -0.37223 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 -0.37223
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.15645
|
||
|
22 10D-2 0.11249 0.00000 0.00000 0.15645 0.00000
|
||
|
23 11D 0 0.00000 -0.09575 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.01802 0.00000 0.00000 -0.33414 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 -0.33414
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 -0.15996
|
||
|
27 11D-2 -0.15182 0.00000 0.00000 -0.15996 0.00000
|
||
|
28 12F 0 0.00000 0.38017 0.00000 0.00000 0.00000
|
||
|
29 12F+1 -0.34665 0.00000 0.00000 0.23990 0.00000
|
||
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.23990
|
||
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.36073
|
||
|
32 12F-2 -0.13828 0.00000 0.00000 0.36073 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.98922 0.00000 0.00000
|
||
|
34 12F-3 0.00000 -0.29865 0.00000 0.00000 0.00000
|
||
|
35 2 H 1S 0.00000 0.05735 0.00000 0.00000 0.04175
|
||
|
36 2S 0.00000 -0.66987 0.00000 0.00000 -0.46445
|
||
|
37 3S 0.00000 0.21667 0.00000 0.00000 0.26695
|
||
|
38 4PX 0.56018 0.00000 -0.25411 0.45622 0.00000
|
||
|
39 4PY 0.00000 0.16505 0.00000 0.00000 0.44123
|
||
|
40 4PZ 0.00000 -0.67349 0.00000 0.00000 -0.72428
|
||
|
41 5PX -0.48812 0.00000 0.60432 -0.35009 0.00000
|
||
|
42 5PY 0.00000 0.22721 0.00000 0.00000 -0.00908
|
||
|
43 5PZ 0.00000 0.49676 0.00000 0.00000 0.76759
|
||
|
44 6D 0 0.00000 0.14883 0.00000 0.00000 0.28939
|
||
|
45 6D+1 -0.13902 0.00000 0.42691 0.03815 0.00000
|
||
|
46 6D-1 0.00000 -0.23988 0.00000 0.00000 -0.37353
|
||
|
47 6D+2 0.00000 0.07484 0.00000 0.00000 0.23333
|
||
|
48 6D-2 0.17789 0.00000 -0.54231 0.04929 0.00000
|
||
|
49 3 H 1S 0.06916 0.05735 0.00000 0.03616 -0.02088
|
||
|
50 2S -0.28755 -0.66987 0.00000 -0.40222 0.23222
|
||
|
51 3S 0.21158 0.21667 0.00000 0.23118 -0.13347
|
||
|
52 4PX 0.62164 0.14293 0.12706 0.44498 0.00649
|
||
|
53 4PY -0.03548 -0.08252 0.22007 0.00649 0.45248
|
||
|
54 4PZ 0.34319 -0.67349 0.00000 -0.62725 0.36214
|
||
|
55 5PX -0.38686 0.19677 -0.30216 -0.09433 -0.14766
|
||
|
56 5PY -0.05847 -0.11360 -0.52336 -0.14766 -0.26484
|
||
|
57 5PZ -0.45760 0.49676 0.00000 0.66475 -0.38380
|
||
|
58 6D 0 -0.11660 0.14883 0.00000 0.25061 -0.14469
|
||
|
59 6D+1 0.27313 -0.20774 -0.21346 -0.27061 0.17826
|
||
|
60 6D-1 -0.23796 0.11994 -0.36972 0.17826 -0.06477
|
||
|
61 6D+2 0.14151 -0.03742 0.46966 -0.07969 0.09530
|
||
|
62 6D-2 -0.06721 0.06481 0.27116 0.18732 -0.07969
|
||
|
63 4 H 1S -0.06916 0.05735 0.00000 -0.03616 -0.02088
|
||
|
64 2S 0.28755 -0.66987 0.00000 0.40222 0.23222
|
||
|
65 3S -0.21158 0.21667 0.00000 -0.23118 -0.13347
|
||
|
66 4PX 0.62164 -0.14293 0.12706 0.44498 -0.00649
|
||
|
67 4PY 0.03548 -0.08252 -0.22007 -0.00649 0.45248
|
||
|
68 4PZ -0.34319 -0.67349 0.00000 0.62725 0.36214
|
||
|
69 5PX -0.38686 -0.19677 -0.30216 -0.09433 0.14766
|
||
|
70 5PY 0.05847 -0.11360 0.52336 0.14766 -0.26484
|
||
|
71 5PZ 0.45760 0.49676 0.00000 -0.66475 -0.38380
|
||
|
72 6D 0 0.11660 0.14883 0.00000 -0.25061 -0.14469
|
||
|
73 6D+1 0.27313 0.20774 -0.21346 -0.27061 -0.17826
|
||
|
74 6D-1 0.23796 0.11994 0.36972 -0.17826 -0.06477
|
||
|
75 6D+2 -0.14151 -0.03742 -0.46966 0.07969 0.09530
|
||
|
76 6D-2 -0.06721 -0.06481 0.27116 0.18732 0.07969
|
||
|
71 72 73 74 75
|
||
|
(A1)--V (E)--V (E)--V (E)--V (E)--V
|
||
|
Eigenvalues -- 4.40704 4.47948 4.47948 4.94430 4.94430
|
||
|
1 1 Si 1S 0.04528 0.00000 0.00000 0.00000 0.00000
|
||
|
2 2S 1.23134 0.00000 0.00000 0.00000 0.00000
|
||
|
3 3S 3.20548 0.00000 0.00000 0.00000 0.00000
|
||
|
4 4S -1.91185 0.00000 0.00000 0.00000 0.00000
|
||
|
5 5S -0.93965 0.00000 0.00000 0.00000 0.00000
|
||
|
6 6PX 0.00000 -0.02118 0.00000 0.00000 -0.00736
|
||
|
7 6PY 0.00000 0.00000 0.02118 -0.00736 0.00000
|
||
|
8 6PZ -0.05153 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.27722 0.00000 0.00000 3.53796
|
||
|
10 7PY 0.00000 0.00000 -0.27722 3.53796 0.00000
|
||
|
11 7PZ -0.44206 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PX 0.00000 -0.01020 0.00000 0.00000 0.12303
|
||
|
13 8PY 0.00000 0.00000 0.01020 0.12303 0.00000
|
||
|
14 8PZ 0.13990 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PX 0.00000 -0.09014 0.00000 0.00000 0.82971
|
||
|
16 9PY 0.00000 0.00000 0.09014 0.82971 0.00000
|
||
|
17 9PZ 0.18911 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10D 0 -0.47863 0.00000 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.06162 0.00000 0.00000 -0.68826
|
||
|
20 10D-1 0.00000 0.00000 -0.06162 -0.68826 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.66251 -1.04520 0.00000
|
||
|
22 10D-2 0.00000 -0.66251 0.00000 0.00000 -1.04520
|
||
|
23 11D 0 -0.54048 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 -0.13195 0.00000 0.00000 -0.85142
|
||
|
25 11D-1 0.00000 0.00000 0.13195 -0.85142 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.56877 -1.31000 0.00000
|
||
|
27 11D-2 0.00000 -0.56877 0.00000 0.00000 -1.31000
|
||
|
28 12F 0 0.27850 0.00000 0.00000 0.00000 0.00000
|
||
|
29 12F+1 0.00000 -0.10949 0.00000 0.00000 -0.27236
|
||
|
30 12F-1 0.00000 0.00000 0.10949 -0.27236 0.00000
|
||
|
31 12F+2 0.00000 0.00000 -0.53923 0.54431 0.00000
|
||
|
32 12F-2 0.00000 0.53923 0.00000 0.00000 0.54431
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 -1.04549 0.00000 0.00000 0.00000 0.00000
|
||
|
35 2 H 1S 0.00039 0.00000 0.00189 0.72349 0.00000
|
||
|
36 2S -1.21397 0.00000 0.79278 -3.49173 0.00000
|
||
|
37 3S 0.39821 0.00000 -0.22170 -0.93401 0.00000
|
||
|
38 4PX 0.00000 -0.61552 0.00000 0.00000 0.08706
|
||
|
39 4PY 0.68356 0.00000 -0.69259 -0.33936 0.00000
|
||
|
40 4PZ 0.07242 0.00000 -0.01505 0.13164 0.00000
|
||
|
41 5PX 0.00000 0.87874 0.00000 0.00000 -0.02574
|
||
|
42 5PY 0.00200 0.00000 0.17052 2.26679 0.00000
|
||
|
43 5PZ -0.42599 0.00000 0.12987 -0.71555 0.00000
|
||
|
44 6D 0 -0.22162 0.00000 -0.01119 0.39837 0.00000
|
||
|
45 6D+1 0.00000 0.00593 0.00000 0.00000 0.02213
|
||
|
46 6D-1 0.23849 0.00000 -0.08767 0.54552 0.00000
|
||
|
47 6D+2 0.05057 0.00000 -0.20004 0.88759 0.00000
|
||
|
48 6D-2 0.00000 -0.59809 0.00000 0.00000 0.00428
|
||
|
49 3 H 1S 0.00039 -0.00164 -0.00095 -0.36174 0.62656
|
||
|
50 2S -1.21397 -0.68657 -0.39639 1.74586 -3.02392
|
||
|
51 3S 0.39821 0.19200 0.11085 0.46700 -0.80887
|
||
|
52 4PX 0.59198 0.36556 0.56642 0.18465 -0.23276
|
||
|
53 4PY -0.34178 -0.56642 0.28849 -0.01955 0.18465
|
||
|
54 4PZ 0.07242 0.01303 0.00753 -0.06582 0.11400
|
||
|
55 5PX 0.00173 0.09180 -0.45434 -0.99270 1.69365
|
||
|
56 5PY -0.00100 0.45434 -0.61643 0.54739 -0.99270
|
||
|
57 5PZ -0.42599 -0.11247 -0.06494 0.35778 -0.61969
|
||
|
58 6D 0 -0.22162 0.00969 0.00559 -0.19918 0.34500
|
||
|
59 6D+1 0.20654 0.06724 0.03539 -0.22664 0.41468
|
||
|
60 6D-1 -0.11924 -0.03539 -0.02637 0.15298 -0.22664
|
||
|
61 6D+2 -0.02528 -0.34560 0.39856 0.22511 -0.38248
|
||
|
62 6D-2 0.04379 0.00051 0.34560 -0.38248 0.66676
|
||
|
63 4 H 1S 0.00039 0.00164 -0.00095 -0.36174 -0.62656
|
||
|
64 2S -1.21397 0.68657 -0.39639 1.74586 3.02392
|
||
|
65 3S 0.39821 -0.19200 0.11085 0.46700 0.80887
|
||
|
66 4PX -0.59198 0.36556 -0.56642 -0.18465 -0.23276
|
||
|
67 4PY -0.34178 0.56642 0.28849 -0.01955 -0.18465
|
||
|
68 4PZ 0.07242 -0.01303 0.00753 -0.06582 -0.11400
|
||
|
69 5PX -0.00173 0.09180 0.45434 0.99270 1.69365
|
||
|
70 5PY -0.00100 -0.45434 -0.61643 0.54739 0.99270
|
||
|
71 5PZ -0.42599 0.11247 -0.06494 0.35778 0.61969
|
||
|
72 6D 0 -0.22162 -0.00969 0.00559 -0.19918 -0.34500
|
||
|
73 6D+1 -0.20654 0.06724 -0.03539 0.22664 0.41468
|
||
|
74 6D-1 -0.11924 0.03539 -0.02637 0.15298 0.22664
|
||
|
75 6D+2 -0.02528 0.34560 0.39856 0.22511 0.38248
|
||
|
76 6D-2 -0.04379 0.00051 -0.34560 0.38248 0.66676
|
||
|
76
|
||
|
(A1)--V
|
||
|
Eigenvalues -- 5.25704
|
||
|
1 1 Si 1S 0.14290
|
||
|
2 2S 2.62198
|
||
|
3 3S 8.50428
|
||
|
4 4S -2.97929
|
||
|
5 5S 1.19954
|
||
|
6 6PX 0.00000
|
||
|
7 6PY 0.00000
|
||
|
8 6PZ -0.12077
|
||
|
9 7PX 0.00000
|
||
|
10 7PY 0.00000
|
||
|
11 7PZ -2.56085
|
||
|
12 8PX 0.00000
|
||
|
13 8PY 0.00000
|
||
|
14 8PZ 0.21701
|
||
|
15 9PX 0.00000
|
||
|
16 9PY 0.00000
|
||
|
17 9PZ -0.34365
|
||
|
18 10D 0 -1.07611
|
||
|
19 10D+1 0.00000
|
||
|
20 10D-1 0.00000
|
||
|
21 10D+2 0.00000
|
||
|
22 10D-2 0.00000
|
||
|
23 11D 0 -1.17512
|
||
|
24 11D+1 0.00000
|
||
|
25 11D-1 0.00000
|
||
|
26 11D+2 0.00000
|
||
|
27 11D-2 0.00000
|
||
|
28 12F 0 0.86289
|
||
|
29 12F+1 0.00000
|
||
|
30 12F-1 0.00000
|
||
|
31 12F+2 0.00000
|
||
|
32 12F-2 0.00000
|
||
|
33 12F+3 0.00000
|
||
|
34 12F-3 -1.56340
|
||
|
35 2 H 1S 0.59350
|
||
|
36 2S -3.71295
|
||
|
37 3S -0.59215
|
||
|
38 4PX 0.00000
|
||
|
39 4PY -0.28718
|
||
|
40 4PZ 0.07120
|
||
|
41 5PX 0.00000
|
||
|
42 5PY 2.26328
|
||
|
43 5PZ -0.75743
|
||
|
44 6D 0 0.25327
|
||
|
45 6D+1 0.00000
|
||
|
46 6D-1 0.35875
|
||
|
47 6D+2 0.56454
|
||
|
48 6D-2 0.00000
|
||
|
49 3 H 1S 0.59350
|
||
|
50 2S -3.71295
|
||
|
51 3S -0.59215
|
||
|
52 4PX -0.24870
|
||
|
53 4PY 0.14359
|
||
|
54 4PZ 0.07120
|
||
|
55 5PX 1.96006
|
||
|
56 5PY -1.13164
|
||
|
57 5PZ -0.75743
|
||
|
58 6D 0 0.25327
|
||
|
59 6D+1 0.31068
|
||
|
60 6D-1 -0.17937
|
||
|
61 6D+2 -0.28227
|
||
|
62 6D-2 0.48890
|
||
|
63 4 H 1S 0.59350
|
||
|
64 2S -3.71295
|
||
|
65 3S -0.59215
|
||
|
66 4PX 0.24870
|
||
|
67 4PY 0.14359
|
||
|
68 4PZ 0.07120
|
||
|
69 5PX -1.96006
|
||
|
70 5PY -1.13164
|
||
|
71 5PZ -0.75743
|
||
|
72 6D 0 0.25327
|
||
|
73 6D+1 -0.31068
|
||
|
74 6D-1 -0.17937
|
||
|
75 6D+2 -0.28227
|
||
|
76 6D-2 -0.48890
|
||
|
Alpha Density Matrix:
|
||
|
1 2 3 4 5
|
||
|
1 1 Si 1S 1.07918
|
||
|
2 2S -0.28964 1.06290
|
||
|
3 3S 0.03448 -0.13272 0.25292
|
||
|
4 4S -0.01087 0.03576 0.03251 0.00701
|
||
|
5 5S 0.01488 -0.05995 0.14146 0.02006 0.13061
|
||
|
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 -0.00241 0.00946 -0.02389 -0.00416 -0.05207
|
||
|
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 0.00821 -0.03200 0.08081 0.01326 0.15146
|
||
|
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 0.00083 -0.00319 0.00820 0.00136 0.01624
|
||
|
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 0.00850 -0.03306 0.07845 0.01229 0.12503
|
||
|
18 10D 0 0.00138 -0.00536 0.01382 0.00230 0.02692
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 -0.00014 0.00062 0.00101 0.00045 0.01261
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12F 0 0.00073 -0.00290 0.00586 0.00077 0.00378
|
||
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 -0.00073 0.00291 -0.00495 -0.00053 0.00147
|
||
|
35 2 H 1S 0.00368 -0.01456 0.02929 0.00345 -0.00001
|
||
|
36 2S 0.00552 -0.02197 0.04677 0.00555 -0.00113
|
||
|
37 3S 0.00107 -0.00397 0.00427 -0.00005 -0.02094
|
||
|
38 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 4PY -0.00029 0.00114 -0.00246 -0.00031 -0.00057
|
||
|
40 4PZ 0.00016 -0.00061 0.00136 0.00019 0.00113
|
||
|
41 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 5PY -0.00045 0.00173 -0.00464 -0.00060 -0.00112
|
||
|
43 5PZ 0.00035 -0.00137 0.00362 0.00054 0.00433
|
||
|
44 6D 0 -0.00004 0.00015 -0.00037 -0.00004 0.00013
|
||
|
45 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 6D-1 -0.00007 0.00025 -0.00072 -0.00010 -0.00056
|
||
|
47 6D+2 -0.00009 0.00029 -0.00084 -0.00011 -0.00014
|
||
|
48 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 3 H 1S 0.00368 -0.01456 0.02929 0.00345 -0.00001
|
||
|
50 2S 0.00552 -0.02197 0.04677 0.00555 -0.00113
|
||
|
51 3S 0.00107 -0.00397 0.00427 -0.00005 -0.02094
|
||
|
52 4PX -0.00026 0.00099 -0.00213 -0.00026 -0.00049
|
||
|
53 4PY 0.00015 -0.00057 0.00123 0.00015 0.00028
|
||
|
54 4PZ 0.00016 -0.00061 0.00136 0.00019 0.00113
|
||
|
55 5PX -0.00039 0.00150 -0.00402 -0.00052 -0.00097
|
||
|
56 5PY 0.00022 -0.00087 0.00232 0.00030 0.00056
|
||
|
57 5PZ 0.00035 -0.00137 0.00362 0.00054 0.00433
|
||
|
58 6D 0 -0.00004 0.00015 -0.00037 -0.00004 0.00013
|
||
|
59 6D+1 -0.00006 0.00021 -0.00063 -0.00009 -0.00049
|
||
|
60 6D-1 0.00004 -0.00012 0.00036 0.00005 0.00028
|
||
|
61 6D+2 0.00004 -0.00015 0.00042 0.00005 0.00007
|
||
|
62 6D-2 -0.00008 0.00026 -0.00073 -0.00009 -0.00013
|
||
|
63 4 H 1S 0.00368 -0.01456 0.02929 0.00345 -0.00001
|
||
|
64 2S 0.00552 -0.02197 0.04677 0.00555 -0.00113
|
||
|
65 3S 0.00107 -0.00397 0.00427 -0.00005 -0.02094
|
||
|
66 4PX 0.00026 -0.00099 0.00213 0.00026 0.00049
|
||
|
67 4PY 0.00015 -0.00057 0.00123 0.00015 0.00028
|
||
|
68 4PZ 0.00016 -0.00061 0.00136 0.00019 0.00113
|
||
|
69 5PX 0.00039 -0.00150 0.00402 0.00052 0.00097
|
||
|
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|
61 6D+2 0.00016 -0.00001 0.00000 0.00000 -0.00002
|
||
|
62 6D-2 -0.00028 0.00001 -0.00001 0.00000 0.00002
|
||
|
63 4 H 1S -0.00458 -0.00007 -0.00014 -0.00017 -0.00116
|
||
|
64 2S -0.00704 -0.00013 -0.00023 -0.00029 -0.00189
|
||
|
65 3S -0.00198 0.00005 -0.00021 -0.00036 -0.00094
|
||
|
66 4PX -0.00005 -0.00002 0.00000 0.00000 -0.00006
|
||
|
67 4PY -0.00021 0.00000 0.00000 0.00000 -0.00003
|
||
|
68 4PZ -0.00036 0.00000 0.00000 0.00001 -0.00002
|
||
|
69 5PX 0.00094 -0.00006 0.00003 0.00002 -0.00012
|
||
|
70 5PY -0.00068 0.00001 0.00000 -0.00001 -0.00003
|
||
|
71 5PZ -0.00125 0.00001 -0.00001 0.00003 -0.00001
|
||
|
72 6D 0 -0.00015 0.00001 0.00000 0.00000 0.00001
|
||
|
73 6D+1 -0.00012 0.00000 0.00000 0.00000 -0.00001
|
||
|
74 6D-1 -0.00009 0.00000 0.00000 0.00000 0.00000
|
||
|
75 6D+2 0.00027 -0.00001 0.00001 0.00000 -0.00002
|
||
|
76 6D-2 -0.00006 0.00000 0.00000 0.00000 -0.00002
|
||
|
56 57 58 59 60
|
||
|
56 5PY 0.00008
|
||
|
57 5PZ 0.00001 0.00017
|
||
|
58 6D 0 -0.00001 0.00001 0.00000
|
||
|
59 6D+1 -0.00001 -0.00002 0.00000 0.00000
|
||
|
60 6D-1 0.00000 0.00001 0.00000 0.00000 0.00000
|
||
|
61 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 6D-2 -0.00002 0.00000 0.00000 0.00000 0.00000
|
||
|
63 4 H 1S -0.00054 -0.00058 -0.00015 0.00004 -0.00005
|
||
|
64 2S -0.00087 -0.00098 -0.00024 0.00007 -0.00008
|
||
|
65 3S -0.00068 -0.00125 -0.00015 0.00012 -0.00009
|
||
|
66 4PX -0.00001 -0.00001 -0.00001 0.00000 0.00000
|
||
|
67 4PY 0.00000 -0.00001 0.00000 0.00000 0.00000
|
||
|
68 4PZ -0.00001 0.00003 0.00000 0.00000 0.00000
|
||
|
69 5PX 0.00003 0.00001 -0.00001 -0.00001 0.00000
|
||
|
70 5PY 0.00003 -0.00002 -0.00001 0.00000 0.00000
|
||
|
71 5PZ -0.00002 0.00015 0.00001 -0.00001 0.00001
|
||
|
72 6D 0 -0.00001 0.00001 0.00000 0.00000 0.00000
|
||
|
73 6D+1 0.00000 0.00001 0.00000 0.00000 0.00000
|
||
|
74 6D-1 0.00000 0.00001 0.00000 0.00000 0.00000
|
||
|
75 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 6D-2 0.00001 -0.00001 0.00000 0.00000 0.00000
|
||
|
61 62 63 64 65
|
||
|
61 6D+2 0.00000
|
||
|
62 6D-2 0.00000 0.00001
|
||
|
63 4 H 1S 0.00028 0.00002 0.03345
|
||
|
64 2S 0.00046 0.00003 0.05425 0.08800
|
||
|
65 3S 0.00027 0.00006 0.03299 0.05367 0.03594
|
||
|
66 4PX 0.00001 0.00000 0.00142 0.00231 0.00131
|
||
|
67 4PY 0.00001 0.00000 0.00082 0.00133 0.00076
|
||
|
68 4PZ 0.00000 0.00000 0.00047 0.00075 0.00029
|
||
|
69 5PX 0.00002 -0.00002 0.00136 0.00221 0.00114
|
||
|
70 5PY 0.00000 -0.00001 0.00078 0.00128 0.00066
|
||
|
71 5PZ 0.00000 0.00001 0.00021 0.00030 -0.00045
|
||
|
72 6D 0 0.00000 0.00000 -0.00017 -0.00028 -0.00018
|
||
|
73 6D+1 0.00000 0.00000 0.00019 0.00031 0.00011
|
||
|
74 6D-1 0.00000 0.00000 0.00011 0.00018 0.00007
|
||
|
75 6D+2 0.00000 0.00000 0.00018 0.00029 0.00016
|
||
|
76 6D-2 0.00000 0.00000 0.00031 0.00051 0.00028
|
||
|
66 67 68 69 70
|
||
|
66 4PX 0.00006
|
||
|
67 4PY 0.00004 0.00002
|
||
|
68 4PZ 0.00002 0.00001 0.00002
|
||
|
69 5PX 0.00007 0.00004 0.00002 0.00012
|
||
|
70 5PY 0.00004 0.00003 0.00001 0.00004 0.00008
|
||
|
71 5PZ 0.00002 0.00001 0.00005 0.00001 0.00001
|
||
|
72 6D 0 -0.00001 0.00000 0.00000 -0.00001 -0.00001
|
||
|
73 6D+1 0.00001 0.00001 0.00001 0.00001 0.00001
|
||
|
74 6D-1 0.00001 0.00000 0.00000 0.00001 0.00000
|
||
|
75 6D+2 0.00001 0.00000 0.00000 0.00002 0.00000
|
||
|
76 6D-2 0.00001 0.00001 0.00000 0.00002 0.00002
|
||
|
71 72 73 74 75
|
||
|
71 5PZ 0.00017
|
||
|
72 6D 0 0.00001 0.00000
|
||
|
73 6D+1 0.00002 0.00000 0.00000
|
||
|
74 6D-1 0.00001 0.00000 0.00000 0.00000
|
||
|
75 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76
|
||
|
76 6D-2 0.00001
|
||
|
Beta Density Matrix:
|
||
|
1 2 3 4 5
|
||
|
1 1 Si 1S 1.07850
|
||
|
2 2S -0.28700 1.05254
|
||
|
3 3S 0.02829 -0.10851 0.19629
|
||
|
4 4S -0.01181 0.03944 0.02390 0.00570
|
||
|
5 5S 0.00622 -0.02608 0.06224 0.00802 0.01981
|
||
|
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 0.00212 -0.00830 0.01764 0.00216 0.00603
|
||
|
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 -0.00450 0.01776 -0.03554 -0.00443 -0.01128
|
||
|
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 -0.00054 0.00218 -0.00435 -0.00055 -0.00132
|
||
|
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 -0.00162 0.00654 -0.01416 -0.00179 -0.00450
|
||
|
18 10D 0 -0.00089 0.00355 -0.00701 -0.00087 -0.00223
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 -0.00138 0.00548 -0.01035 -0.00127 -0.00328
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12F 0 0.00054 -0.00214 0.00409 0.00050 0.00130
|
||
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 -0.00104 0.00411 -0.00776 -0.00095 -0.00246
|
||
|
35 2 H 1S 0.00462 -0.01824 0.03790 0.00476 0.01204
|
||
|
36 2S 0.00714 -0.02830 0.06157 0.00780 0.01957
|
||
|
37 3S 0.00332 -0.01278 0.02488 0.00308 0.00790
|
||
|
38 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 4PY -0.00032 0.00123 -0.00265 -0.00034 -0.00084
|
||
|
40 4PZ 0.00009 -0.00034 0.00072 0.00009 0.00023
|
||
|
41 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 5PY -0.00048 0.00188 -0.00497 -0.00065 -0.00158
|
||
|
43 5PZ 0.00003 -0.00011 0.00068 0.00010 0.00022
|
||
|
44 6D 0 -0.00007 0.00025 -0.00061 -0.00008 -0.00019
|
||
|
45 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 6D-1 -0.00004 0.00012 -0.00042 -0.00006 -0.00013
|
||
|
47 6D+2 -0.00010 0.00034 -0.00095 -0.00013 -0.00030
|
||
|
48 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 3 H 1S 0.00462 -0.01824 0.03790 0.00476 0.01204
|
||
|
50 2S 0.00714 -0.02830 0.06157 0.00780 0.01957
|
||
|
51 3S 0.00332 -0.01278 0.02488 0.00308 0.00790
|
||
|
52 4PX -0.00027 0.00106 -0.00230 -0.00029 -0.00073
|
||
|
53 4PY 0.00016 -0.00061 0.00133 0.00017 0.00042
|
||
|
54 4PZ 0.00009 -0.00034 0.00072 0.00009 0.00023
|
||
|
55 5PX -0.00042 0.00162 -0.00430 -0.00056 -0.00137
|
||
|
56 5PY 0.00024 -0.00094 0.00248 0.00033 0.00079
|
||
|
57 5PZ 0.00003 -0.00011 0.00068 0.00010 0.00022
|
||
|
58 6D 0 -0.00007 0.00025 -0.00061 -0.00008 -0.00019
|
||
|
59 6D+1 -0.00003 0.00010 -0.00036 -0.00005 -0.00012
|
||
|
60 6D-1 0.00002 -0.00006 0.00021 0.00003 0.00007
|
||
|
61 6D+2 0.00005 -0.00017 0.00048 0.00006 0.00015
|
||
|
62 6D-2 -0.00009 0.00030 -0.00082 -0.00011 -0.00026
|
||
|
63 4 H 1S 0.00462 -0.01824 0.03790 0.00476 0.01204
|
||
|
64 2S 0.00714 -0.02830 0.06157 0.00780 0.01957
|
||
|
65 3S 0.00332 -0.01278 0.02488 0.00308 0.00790
|
||
|
66 4PX 0.00027 -0.00106 0.00230 0.00029 0.00073
|
||
|
67 4PY 0.00016 -0.00061 0.00133 0.00017 0.00042
|
||
|
68 4PZ 0.00009 -0.00034 0.00072 0.00009 0.00023
|
||
|
69 5PX 0.00042 -0.00162 0.00430 0.00056 0.00137
|
||
|
70 5PY 0.00024 -0.00094 0.00248 0.00033 0.00079
|
||
|
71 5PZ 0.00003 -0.00011 0.00068 0.00010 0.00022
|
||
|
72 6D 0 -0.00007 0.00025 -0.00061 -0.00008 -0.00019
|
||
|
73 6D+1 0.00003 -0.00010 0.00036 0.00005 0.00012
|
||
|
74 6D-1 0.00002 -0.00006 0.00021 0.00003 0.00007
|
||
|
75 6D+2 0.00005 -0.00017 0.00048 0.00006 0.00015
|
||
|
76 6D-2 0.00009 -0.00030 0.00082 0.00011 0.00026
|
||
|
6 7 8 9 10
|
||
|
6 6PX 0.86908
|
||
|
7 6PY 0.00000 0.86908
|
||
|
8 6PZ 0.00000 0.00000 0.84909
|
||
|
9 7PX -0.04856 0.00000 0.00000 0.12039
|
||
|
10 7PY 0.00000 -0.04856 0.00000 0.00000 0.12039
|
||
|
11 7PZ 0.00000 0.00000 -0.00070 0.00000 0.00000
|
||
|
12 8PX 0.11660 0.00000 0.00000 0.01339 0.00000
|
||
|
13 8PY 0.00000 0.11660 0.00000 0.00000 0.01339
|
||
|
14 8PZ 0.00000 0.00000 0.12223 0.00000 0.00000
|
||
|
15 9PX -0.01906 0.00000 0.00000 0.04456 0.00000
|
||
|
16 9PY 0.00000 -0.01906 0.00000 0.00000 0.04456
|
||
|
17 9PZ 0.00000 0.00000 -0.00122 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 -0.00057 0.00000 0.00000
|
||
|
19 10D+1 0.00537 0.00000 0.00000 -0.01211 0.00000
|
||
|
20 10D-1 0.00000 0.00537 0.00000 0.00000 -0.01211
|
||
|
21 10D+2 0.00000 0.00893 0.00000 0.00000 -0.02026
|
||
|
22 10D-2 0.00893 0.00000 0.00000 -0.02026 0.00000
|
||
|
23 11D 0 0.00000 0.00000 -0.00083 0.00000 0.00000
|
||
|
24 11D+1 0.00597 0.00000 0.00000 -0.01347 0.00000
|
||
|
25 11D-1 0.00000 0.00597 0.00000 0.00000 -0.01347
|
||
|
26 11D+2 0.00000 0.00924 0.00000 0.00000 -0.02148
|
||
|
27 11D-2 0.00924 0.00000 0.00000 -0.02148 0.00000
|
||
|
28 12F 0 0.00000 0.00000 0.00049 0.00000 0.00000
|
||
|
29 12F+1 0.00121 0.00000 0.00000 -0.00256 0.00000
|
||
|
30 12F-1 0.00000 0.00121 0.00000 0.00000 -0.00256
|
||
|
31 12F+2 0.00000 -0.00254 0.00000 0.00000 0.00566
|
||
|
32 12F-2 -0.00254 0.00000 0.00000 0.00566 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 -0.00072 0.00000 0.00000
|
||
|
35 2 H 1S 0.00000 -0.02196 0.00305 0.00000 0.05466
|
||
|
36 2S 0.00000 -0.03509 0.00501 0.00000 0.08832
|
||
|
37 3S 0.00000 -0.02265 0.00209 0.00000 0.05517
|
||
|
38 4PX -0.00009 0.00000 0.00000 0.00041 0.00000
|
||
|
39 4PY 0.00000 0.00071 -0.00011 0.00000 -0.00242
|
||
|
40 4PZ 0.00000 -0.00027 0.00010 0.00000 0.00094
|
||
|
41 5PX -0.00102 0.00000 0.00000 0.00267 0.00000
|
||
|
42 5PY 0.00000 -0.00028 -0.00019 0.00000 -0.00123
|
||
|
43 5PZ 0.00000 -0.00019 0.00016 0.00000 0.00116
|
||
|
44 6D 0 0.00000 -0.00001 -0.00001 0.00000 -0.00004
|
||
|
45 6D+1 0.00000 0.00000 0.00000 0.00005 0.00000
|
||
|
46 6D-1 0.00000 0.00013 -0.00010 0.00000 -0.00042
|
||
|
47 6D+2 0.00000 0.00009 -0.00006 0.00000 -0.00035
|
||
|
48 6D-2 0.00022 0.00000 0.00000 -0.00066 0.00000
|
||
|
49 3 H 1S -0.01902 0.01098 0.00305 0.04734 -0.02733
|
||
|
50 2S -0.03039 0.01754 0.00501 0.07648 -0.04416
|
||
|
51 3S -0.01962 0.01133 0.00209 0.04778 -0.02759
|
||
|
52 4PX 0.00051 -0.00035 -0.00010 -0.00172 0.00123
|
||
|
53 4PY -0.00035 0.00011 0.00006 0.00123 -0.00030
|
||
|
54 4PZ -0.00023 0.00013 0.00010 0.00081 -0.00047
|
||
|
55 5PX -0.00047 -0.00032 -0.00016 -0.00025 0.00169
|
||
|
56 5PY -0.00032 -0.00084 0.00009 0.00169 0.00170
|
||
|
57 5PZ -0.00017 0.00010 0.00016 0.00101 -0.00058
|
||
|
58 6D 0 0.00000 0.00000 -0.00001 -0.00003 0.00002
|
||
|
59 6D+1 0.00009 -0.00006 -0.00008 -0.00030 0.00020
|
||
|
60 6D-1 -0.00006 0.00003 0.00005 0.00020 -0.00007
|
||
|
61 6D+2 0.00005 0.00019 0.00003 -0.00013 -0.00058
|
||
|
62 6D-2 0.00012 0.00005 -0.00005 -0.00043 -0.00013
|
||
|
63 4 H 1S 0.01902 0.01098 0.00305 -0.04734 -0.02733
|
||
|
64 2S 0.03039 0.01754 0.00501 -0.07648 -0.04416
|
||
|
65 3S 0.01962 0.01133 0.00209 -0.04778 -0.02759
|
||
|
66 4PX 0.00051 0.00035 0.00010 -0.00172 -0.00123
|
||
|
67 4PY 0.00035 0.00011 0.00006 -0.00123 -0.00030
|
||
|
68 4PZ 0.00023 0.00013 0.00010 -0.00081 -0.00047
|
||
|
69 5PX -0.00047 0.00032 0.00016 -0.00025 -0.00169
|
||
|
70 5PY 0.00032 -0.00084 0.00009 -0.00169 0.00170
|
||
|
71 5PZ 0.00017 0.00010 0.00016 -0.00101 -0.00058
|
||
|
72 6D 0 0.00000 0.00000 -0.00001 0.00003 0.00002
|
||
|
73 6D+1 0.00009 0.00006 0.00008 -0.00030 -0.00020
|
||
|
74 6D-1 0.00006 0.00003 0.00005 -0.00020 -0.00007
|
||
|
75 6D+2 -0.00005 0.00019 0.00003 0.00013 -0.00058
|
||
|
76 6D-2 0.00012 -0.00005 0.00005 -0.00043 0.00013
|
||
|
11 12 13 14 15
|
||
|
11 7PZ 0.00644
|
||
|
12 8PX 0.00000 0.01901
|
||
|
13 8PY 0.00000 0.00000 0.01901
|
||
|
14 8PZ 0.00115 0.00000 0.00000 0.01784
|
||
|
15 9PX 0.00000 0.00480 0.00000 0.00000 0.01649
|
||
|
16 9PY 0.00000 0.00000 0.00480 0.00000 0.00000
|
||
|
17 9PZ 0.00257 0.00000 0.00000 0.00032 0.00000
|
||
|
18 10D 0 0.00127 0.00000 0.00000 0.00016 0.00000
|
||
|
19 10D+1 0.00000 -0.00128 0.00000 0.00000 -0.00448
|
||
|
20 10D-1 0.00000 0.00000 -0.00128 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 -0.00214 0.00000 0.00000
|
||
|
22 10D-2 0.00000 -0.00214 0.00000 0.00000 -0.00750
|
||
|
23 11D 0 0.00187 0.00000 0.00000 0.00024 0.00000
|
||
|
24 11D+1 0.00000 -0.00142 0.00000 0.00000 -0.00499
|
||
|
25 11D-1 0.00000 0.00000 -0.00142 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 -0.00231 0.00000 0.00000
|
||
|
27 11D-2 0.00000 -0.00231 0.00000 0.00000 -0.00795
|
||
|
28 12F 0 -0.00074 0.00000 0.00000 -0.00007 0.00000
|
||
|
29 12F+1 0.00000 -0.00026 0.00000 0.00000 -0.00095
|
||
|
30 12F-1 0.00000 0.00000 -0.00026 0.00000 0.00000
|
||
|
31 12F+2 0.00000 0.00000 0.00059 0.00000 0.00000
|
||
|
32 12F-2 0.00000 0.00059 0.00000 0.00000 0.00210
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00141 0.00000 0.00000 0.00017 0.00000
|
||
|
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57 5PZ -0.00003 0.00005 0.00000 -0.00003 -0.00013
|
||
|
58 6D 0 0.00000 0.00000 0.00000 0.00002 -0.00011
|
||
|
59 6D+1 0.00001 -0.00001 0.00000 0.00001 0.00002
|
||
|
60 6D-1 0.00000 0.00001 0.00000 -0.00001 0.00001
|
||
|
61 6D+2 -0.00003 -0.00001 0.00000 -0.00002 -0.00017
|
||
|
62 6D-2 -0.00001 -0.00002 0.00000 0.00003 -0.00022
|
||
|
63 4 H 1S -0.00129 -0.00223 0.00000 -0.00150 -0.00508
|
||
|
64 2S -0.00208 -0.00360 0.00000 -0.00244 -0.00814
|
||
|
65 3S -0.00130 -0.00225 0.00000 -0.00098 -0.00772
|
||
|
66 4PX -0.00006 -0.00008 0.00000 -0.00009 -0.00011
|
||
|
67 4PY -0.00001 -0.00006 0.00000 -0.00005 0.00012
|
||
|
68 4PZ -0.00002 -0.00004 0.00000 -0.00003 -0.00007
|
||
|
69 5PX -0.00008 -0.00001 0.00000 -0.00017 0.00007
|
||
|
70 5PY 0.00008 -0.00008 0.00000 -0.00010 0.00125
|
||
|
71 5PZ -0.00003 -0.00005 0.00000 -0.00003 -0.00013
|
||
|
72 6D 0 0.00000 0.00000 0.00000 0.00002 -0.00011
|
||
|
73 6D+1 -0.00001 -0.00001 0.00000 -0.00001 -0.00002
|
||
|
74 6D-1 0.00000 -0.00001 0.00000 -0.00001 0.00001
|
||
|
75 6D+2 -0.00003 0.00001 0.00000 -0.00002 -0.00017
|
||
|
76 6D-2 0.00001 -0.00002 0.00000 -0.00003 0.00022
|
||
|
36 37 38 39 40
|
||
|
36 2S 0.08413
|
||
|
37 3S 0.04828 0.02844
|
||
|
38 4PX 0.00000 0.00000 0.00000
|
||
|
39 4PY -0.00261 -0.00145 0.00000 0.00008
|
||
|
40 4PZ 0.00091 0.00052 0.00000 -0.00003 0.00001
|
||
|
41 5PX 0.00000 0.00000 0.00001 0.00000 0.00000
|
||
|
42 5PY -0.00246 -0.00119 0.00000 0.00009 -0.00003
|
||
|
43 5PZ 0.00107 0.00062 0.00000 -0.00003 0.00001
|
||
|
44 6D 0 -0.00022 -0.00009 0.00000 0.00001 0.00000
|
||
|
45 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 6D-1 -0.00044 -0.00024 0.00000 0.00001 0.00000
|
||
|
47 6D+2 -0.00056 -0.00028 0.00000 0.00002 -0.00001
|
||
|
48 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 3 H 1S -0.00814 -0.00772 0.00016 0.00004 -0.00007
|
||
|
50 2S -0.01305 -0.01243 0.00026 0.00006 -0.00012
|
||
|
51 3S -0.01243 -0.00949 0.00016 0.00022 -0.00012
|
||
|
52 4PX 0.00018 0.00027 -0.00001 0.00001 0.00000
|
||
|
53 4PY 0.00020 0.00003 0.00000 -0.00001 0.00000
|
||
|
54 4PZ -0.00012 -0.00012 0.00000 0.00000 0.00000
|
||
|
55 5PX -0.00011 0.00023 0.00000 0.00002 0.00000
|
||
|
56 5PY 0.00203 0.00109 0.00001 -0.00007 0.00002
|
||
|
57 5PZ -0.00021 -0.00018 0.00000 0.00000 0.00000
|
||
|
58 6D 0 -0.00018 -0.00007 0.00000 0.00001 0.00000
|
||
|
59 6D+1 0.00003 0.00005 0.00000 0.00000 0.00000
|
||
|
60 6D-1 0.00002 0.00000 0.00000 0.00000 0.00000
|
||
|
61 6D+2 -0.00028 -0.00020 0.00000 0.00001 0.00000
|
||
|
62 6D-2 -0.00036 -0.00016 0.00000 0.00001 0.00000
|
||
|
63 4 H 1S -0.00814 -0.00772 -0.00016 0.00004 -0.00007
|
||
|
64 2S -0.01305 -0.01243 -0.00026 0.00006 -0.00012
|
||
|
65 3S -0.01243 -0.00949 -0.00016 0.00022 -0.00012
|
||
|
66 4PX -0.00018 -0.00027 -0.00001 -0.00001 0.00000
|
||
|
67 4PY 0.00020 0.00003 0.00000 -0.00001 0.00000
|
||
|
68 4PZ -0.00012 -0.00012 0.00000 0.00000 0.00000
|
||
|
69 5PX 0.00011 -0.00023 0.00000 -0.00002 0.00000
|
||
|
70 5PY 0.00203 0.00109 -0.00001 -0.00007 0.00002
|
||
|
71 5PZ -0.00021 -0.00018 0.00000 0.00000 0.00000
|
||
|
72 6D 0 -0.00018 -0.00007 0.00000 0.00001 0.00000
|
||
|
73 6D+1 -0.00003 -0.00005 0.00000 0.00000 0.00000
|
||
|
74 6D-1 0.00002 0.00000 0.00000 0.00000 0.00000
|
||
|
75 6D+2 -0.00028 -0.00020 0.00000 0.00001 0.00000
|
||
|
76 6D-2 0.00036 0.00016 0.00000 -0.00001 0.00000
|
||
|
41 42 43 44 45
|
||
|
41 5PX 0.00006
|
||
|
42 5PY 0.00000 0.00014
|
||
|
43 5PZ 0.00000 -0.00003 0.00001
|
||
|
44 6D 0 0.00000 0.00002 0.00000 0.00000
|
||
|
45 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 6D-1 0.00000 0.00001 -0.00001 0.00000 0.00000
|
||
|
47 6D+2 0.00000 0.00003 -0.00001 0.00000 0.00000
|
||
|
48 6D-2 -0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
49 3 H 1S 0.00105 -0.00068 -0.00013 -0.00011 0.00002
|
||
|
50 2S 0.00170 -0.00111 -0.00021 -0.00018 0.00003
|
||
|
51 3S 0.00106 -0.00035 -0.00018 -0.00007 0.00002
|
||
|
52 4PX -0.00004 0.00005 0.00000 0.00001 0.00000
|
||
|
53 4PY 0.00003 -0.00003 0.00000 0.00000 0.00000
|
||
|
54 4PZ 0.00002 -0.00001 0.00000 0.00000 0.00000
|
||
|
55 5PX -0.00001 0.00009 0.00000 0.00001 0.00000
|
||
|
56 5PY 0.00004 -0.00008 0.00002 -0.00001 0.00000
|
||
|
57 5PZ 0.00002 -0.00001 0.00000 0.00000 0.00000
|
||
|
58 6D 0 0.00000 0.00002 0.00000 0.00000 0.00000
|
||
|
59 6D+1 -0.00001 0.00001 0.00000 0.00000 0.00000
|
||
|
60 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 6D+2 0.00000 -0.00001 0.00000 0.00000 0.00000
|
||
|
62 6D-2 -0.00001 0.00002 0.00000 0.00000 0.00000
|
||
|
63 4 H 1S -0.00105 -0.00068 -0.00013 -0.00011 -0.00002
|
||
|
64 2S -0.00170 -0.00111 -0.00021 -0.00018 -0.00003
|
||
|
65 3S -0.00106 -0.00035 -0.00018 -0.00007 -0.00002
|
||
|
66 4PX -0.00004 -0.00005 0.00000 -0.00001 0.00000
|
||
|
67 4PY -0.00003 -0.00003 0.00000 0.00000 0.00000
|
||
|
68 4PZ -0.00002 -0.00001 0.00000 0.00000 0.00000
|
||
|
69 5PX -0.00001 -0.00009 0.00000 -0.00001 0.00000
|
||
|
70 5PY -0.00004 -0.00008 0.00002 -0.00001 0.00000
|
||
|
71 5PZ -0.00002 -0.00001 0.00000 0.00000 0.00000
|
||
|
72 6D 0 0.00000 0.00002 0.00000 0.00000 0.00000
|
||
|
73 6D+1 -0.00001 -0.00001 0.00000 0.00000 0.00000
|
||
|
74 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 6D+2 0.00000 -0.00001 0.00000 0.00000 0.00000
|
||
|
76 6D-2 -0.00001 -0.00002 0.00000 0.00000 0.00000
|
||
|
46 47 48 49 50
|
||
|
46 6D-1 0.00000
|
||
|
47 6D+2 0.00000 0.00001
|
||
|
48 6D-2 0.00000 0.00000 0.00000
|
||
|
49 3 H 1S 0.00001 -0.00010 -0.00026 0.03215
|
||
|
50 2S 0.00002 -0.00017 -0.00042 0.05200 0.08413
|
||
|
51 3S 0.00004 -0.00004 -0.00026 0.02986 0.04828
|
||
|
52 4PX 0.00000 0.00001 0.00001 -0.00140 -0.00226
|
||
|
53 4PY 0.00000 -0.00001 -0.00001 0.00081 0.00131
|
||
|
54 4PZ 0.00000 0.00000 0.00000 0.00057 0.00091
|
||
|
55 5PX 0.00000 0.00002 0.00000 -0.00132 -0.00213
|
||
|
56 5PY -0.00001 -0.00002 -0.00001 0.00076 0.00123
|
||
|
57 5PZ 0.00000 0.00000 -0.00001 0.00066 0.00107
|
||
|
58 6D 0 0.00000 0.00000 0.00000 -0.00013 -0.00022
|
||
|
59 6D+1 0.00000 0.00000 0.00000 -0.00023 -0.00038
|
||
|
60 6D-1 0.00000 0.00000 0.00000 0.00013 0.00022
|
||
|
61 6D+2 0.00000 0.00000 0.00000 0.00017 0.00028
|
||
|
62 6D-2 0.00000 0.00000 0.00000 -0.00030 -0.00048
|
||
|
63 4 H 1S 0.00001 -0.00010 0.00026 -0.00508 -0.00814
|
||
|
64 2S 0.00002 -0.00017 0.00042 -0.00814 -0.01305
|
||
|
65 3S 0.00004 -0.00004 0.00026 -0.00772 -0.01243
|
||
|
66 4PX 0.00000 -0.00001 0.00001 0.00005 0.00008
|
||
|
67 4PY 0.00000 -0.00001 0.00001 -0.00016 -0.00025
|
||
|
68 4PZ 0.00000 0.00000 0.00000 -0.00007 -0.00012
|
||
|
69 5PX 0.00000 -0.00002 0.00000 0.00112 0.00181
|
||
|
70 5PY -0.00001 -0.00002 0.00001 -0.00057 -0.00091
|
||
|
71 5PZ 0.00000 0.00000 0.00001 -0.00013 -0.00021
|
||
|
72 6D 0 0.00000 0.00000 0.00000 -0.00011 -0.00018
|
||
|
73 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 6D-1 0.00000 0.00000 0.00000 -0.00002 -0.00004
|
||
|
75 6D+2 0.00000 0.00000 0.00000 0.00028 0.00045
|
||
|
76 6D-2 0.00000 0.00000 0.00000 -0.00004 -0.00006
|
||
|
51 52 53 54 55
|
||
|
51 3S 0.02844
|
||
|
52 4PX -0.00125 0.00006
|
||
|
53 4PY 0.00072 -0.00004 0.00002
|
||
|
54 4PZ 0.00052 -0.00002 0.00001 0.00001
|
||
|
55 5PX -0.00103 0.00007 -0.00004 -0.00002 0.00012
|
||
|
56 5PY 0.00060 -0.00004 0.00003 0.00001 -0.00003
|
||
|
57 5PZ 0.00062 -0.00003 0.00002 0.00001 -0.00003
|
||
|
58 6D 0 -0.00009 0.00001 0.00000 0.00000 0.00001
|
||
|
59 6D+1 -0.00021 0.00001 -0.00001 0.00000 0.00001
|
||
|
60 6D-1 0.00012 -0.00001 0.00000 0.00000 -0.00001
|
||
|
61 6D+2 0.00014 -0.00001 0.00000 0.00000 -0.00002
|
||
|
62 6D-2 -0.00024 0.00001 -0.00001 -0.00001 0.00002
|
||
|
63 4 H 1S -0.00772 -0.00005 -0.00016 -0.00007 -0.00112
|
||
|
64 2S -0.01243 -0.00008 -0.00025 -0.00012 -0.00181
|
||
|
65 3S -0.00949 0.00011 -0.00025 -0.00012 -0.00083
|
||
|
66 4PX -0.00011 -0.00001 0.00000 0.00000 -0.00006
|
||
|
67 4PY -0.00025 0.00000 0.00000 0.00000 -0.00003
|
||
|
68 4PZ -0.00012 0.00000 0.00000 0.00000 -0.00002
|
||
|
69 5PX 0.00083 -0.00006 0.00003 0.00002 -0.00012
|
||
|
70 5PY -0.00074 0.00001 0.00000 -0.00001 -0.00003
|
||
|
71 5PZ -0.00018 0.00000 0.00000 0.00000 -0.00002
|
||
|
72 6D 0 -0.00007 0.00001 0.00000 0.00000 0.00001
|
||
|
73 6D+1 -0.00003 0.00000 0.00000 0.00000 -0.00001
|
||
|
74 6D-1 -0.00004 0.00000 0.00000 0.00000 -0.00001
|
||
|
75 6D+2 0.00025 -0.00001 0.00001 0.00000 -0.00002
|
||
|
76 6D-2 -0.00010 0.00000 0.00000 0.00000 -0.00002
|
||
|
56 57 58 59 60
|
||
|
56 5PY 0.00008
|
||
|
57 5PZ 0.00001 0.00001
|
||
|
58 6D 0 -0.00001 0.00000 0.00000
|
||
|
59 6D+1 -0.00001 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 -0.00002 -0.00001 0.00000 0.00000 0.00000
|
||
|
63 4 H 1S -0.00057 -0.00013 -0.00011 0.00000 -0.00002
|
||
|
64 2S -0.00091 -0.00021 -0.00018 0.00000 -0.00004
|
||
|
65 3S -0.00074 -0.00018 -0.00007 0.00003 -0.00004
|
||
|
66 4PX -0.00001 0.00000 -0.00001 0.00000 0.00000
|
||
|
67 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 4PZ -0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
69 5PX 0.00003 0.00002 -0.00001 -0.00001 0.00001
|
||
|
70 5PY 0.00003 -0.00001 -0.00001 0.00000 0.00000
|
||
|
71 5PZ -0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
72 6D 0 -0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
73 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 6D+2 0.00000 0.00001 0.00000 0.00000 0.00000
|
||
|
76 6D-2 0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
61 62 63 64 65
|
||
|
61 6D+2 0.00000
|
||
|
62 6D-2 0.00000 0.00001
|
||
|
63 4 H 1S 0.00028 0.00004 0.03215
|
||
|
64 2S 0.00045 0.00006 0.05200 0.08413
|
||
|
65 3S 0.00025 0.00010 0.02986 0.04828 0.02844
|
||
|
66 4PX 0.00001 0.00000 0.00140 0.00226 0.00125
|
||
|
67 4PY 0.00001 0.00000 0.00081 0.00131 0.00072
|
||
|
68 4PZ 0.00000 0.00000 0.00057 0.00091 0.00052
|
||
|
69 5PX 0.00002 -0.00002 0.00132 0.00213 0.00103
|
||
|
70 5PY 0.00000 -0.00001 0.00076 0.00123 0.00060
|
||
|
71 5PZ 0.00001 0.00000 0.00066 0.00107 0.00062
|
||
|
72 6D 0 0.00000 0.00000 -0.00013 -0.00022 -0.00009
|
||
|
73 6D+1 0.00000 0.00000 0.00023 0.00038 0.00021
|
||
|
74 6D-1 0.00000 0.00000 0.00013 0.00022 0.00012
|
||
|
75 6D+2 0.00000 0.00000 0.00017 0.00028 0.00014
|
||
|
76 6D-2 0.00000 0.00000 0.00030 0.00048 0.00024
|
||
|
66 67 68 69 70
|
||
|
66 4PX 0.00006
|
||
|
67 4PY 0.00004 0.00002
|
||
|
68 4PZ 0.00002 0.00001 0.00001
|
||
|
69 5PX 0.00007 0.00004 0.00002 0.00012
|
||
|
70 5PY 0.00004 0.00003 0.00001 0.00003 0.00008
|
||
|
71 5PZ 0.00003 0.00002 0.00001 0.00003 0.00001
|
||
|
72 6D 0 -0.00001 0.00000 0.00000 -0.00001 -0.00001
|
||
|
73 6D+1 0.00001 0.00001 0.00000 0.00001 0.00001
|
||
|
74 6D-1 0.00001 0.00000 0.00000 0.00001 0.00000
|
||
|
75 6D+2 0.00001 0.00000 0.00000 0.00002 0.00000
|
||
|
76 6D-2 0.00001 0.00001 0.00001 0.00002 0.00002
|
||
|
71 72 73 74 75
|
||
|
71 5PZ 0.00001
|
||
|
72 6D 0 0.00000 0.00000
|
||
|
73 6D+1 0.00000 0.00000 0.00000
|
||
|
74 6D-1 0.00000 0.00000 0.00000 0.00000
|
||
|
75 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 6D-2 0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
76
|
||
|
76 6D-2 0.00001
|
||
|
Full Mulliken population analysis:
|
||
|
1 2 3 4 5
|
||
|
1 1 Si 1S 2.15768
|
||
|
2 2S -0.15426 2.11543
|
||
|
3 3S -0.00212 -0.03023 0.44921
|
||
|
4 4S -0.00262 0.04974 0.04184 0.01272
|
||
|
5 5S 0.00070 -0.02035 0.17502 0.01718 0.15042
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 2 H 1S 0.00000 -0.00010 0.01060 0.00051 0.00212
|
||
|
36 2S 0.00010 -0.00323 0.04066 0.00301 0.00789
|
||
|
37 3S 0.00008 -0.00219 0.01596 0.00109 -0.00905
|
||
|
38 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 4PY 0.00000 -0.00002 0.00061 0.00005 0.00008
|
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||
|
72 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 6D+2 0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
76 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 57 58 59 60
|
||
|
56 5PY 0.00016
|
||
|
57 5PZ 0.00000 0.00018
|
||
|
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 0.00000
|
||
|
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
|
||
|
63 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 62 63 64 65
|
||
|
61 6D+2 0.00001
|
||
|
62 6D-2 0.00000 0.00001
|
||
|
63 4 H 1S 0.00000 0.00000 0.06560
|
||
|
64 2S 0.00001 0.00000 0.07505 0.17213
|
||
|
65 3S 0.00001 0.00000 0.02348 0.08042 0.06438
|
||
|
66 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 67 68 69 70
|
||
|
66 4PX 0.00013
|
||
|
67 4PY 0.00000 0.00004
|
||
|
68 4PZ 0.00000 0.00000 0.00003
|
||
|
69 5PX 0.00009 0.00000 0.00000 0.00024
|
||
|
70 5PY 0.00000 0.00004 0.00000 0.00000 0.00016
|
||
|
71 5PZ 0.00000 0.00000 0.00003 0.00000 0.00000
|
||
|
72 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 72 73 74 75
|
||
|
71 5PZ 0.00018
|
||
|
72 6D 0 0.00000 0.00000
|
||
|
73 6D+1 0.00000 0.00000 0.00000
|
||
|
74 6D-1 0.00000 0.00000 0.00000 0.00000
|
||
|
75 6D+2 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
76 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76
|
||
|
76 6D-2 0.00001
|
||
|
Gross orbital populations:
|
||
|
Total Alpha Beta Spin
|
||
|
1 1 Si 1S 1.99997 0.99999 0.99999 0.00000
|
||
|
2 2S 1.94192 0.97135 0.97057 0.00078
|
||
|
3 3S 0.84988 0.46190 0.38798 0.07392
|
||
|
4 4S 0.13453 0.07110 0.06342 0.00768
|
||
|
5 5S 0.32893 0.20752 0.12141 0.08611
|
||
|
6 6PX 1.84439 0.92220 0.92220 0.00000
|
||
|
7 6PY 1.84439 0.92220 0.92220 0.00000
|
||
|
8 6PZ 1.84032 0.92513 0.91519 0.00994
|
||
|
9 7PX 0.54799 0.27399 0.27399 0.00000
|
||
|
10 7PY 0.54799 0.27399 0.27399 0.00000
|
||
|
11 7PZ 0.44785 0.42972 0.01813 0.41158
|
||
|
12 8PX 0.19250 0.09625 0.09625 0.00000
|
||
|
13 8PY 0.19250 0.09625 0.09625 0.00000
|
||
|
14 8PZ 0.19072 0.10516 0.08556 0.01960
|
||
|
15 9PX 0.19620 0.09810 0.09810 0.00000
|
||
|
16 9PY 0.19620 0.09810 0.09810 0.00000
|
||
|
17 9PZ 0.33344 0.32671 0.00673 0.31998
|
||
|
18 10D 0 0.02051 0.01808 0.00243 0.01565
|
||
|
19 10D+1 0.01627 0.00814 0.00814 0.00000
|
||
|
20 10D-1 0.01627 0.00814 0.00814 0.00000
|
||
|
21 10D+2 0.04202 0.02101 0.02101 0.00000
|
||
|
22 10D-2 0.04202 0.02101 0.02101 0.00000
|
||
|
23 11D 0 0.01136 0.00880 0.00256 0.00624
|
||
|
24 11D+1 0.01248 0.00624 0.00624 0.00000
|
||
|
25 11D-1 0.01248 0.00624 0.00624 0.00000
|
||
|
26 11D+2 0.03082 0.01541 0.01541 0.00000
|
||
|
27 11D-2 0.03082 0.01541 0.01541 0.00000
|
||
|
28 12F 0 0.00153 0.00061 0.00092 -0.00031
|
||
|
29 12F+1 0.00112 0.00056 0.00056 0.00000
|
||
|
30 12F-1 0.00112 0.00056 0.00056 0.00000
|
||
|
31 12F+2 0.00417 0.00208 0.00208 0.00000
|
||
|
32 12F-2 0.00417 0.00208 0.00208 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00700 0.00397 0.00303 0.00095
|
||
|
35 2 H 1S 0.23665 0.12042 0.11623 0.00418
|
||
|
36 2S 0.53743 0.27240 0.26503 0.00737
|
||
|
37 3S 0.24852 0.12480 0.12372 0.00109
|
||
|
38 4PX 0.00008 0.00004 0.00004 0.00000
|
||
|
39 4PY 0.00233 0.00117 0.00116 0.00001
|
||
|
40 4PZ 0.00046 0.00032 0.00014 0.00018
|
||
|
41 5PX 0.00217 0.00109 0.00109 0.00000
|
||
|
42 5PY 0.00662 0.00331 0.00331 0.00000
|
||
|
43 5PZ 0.00374 0.00338 0.00036 0.00303
|
||
|
44 6D 0 0.00010 0.00007 0.00003 0.00004
|
||
|
45 6D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
46 6D-1 0.00018 0.00013 0.00005 0.00007
|
||
|
47 6D+2 0.00024 0.00012 0.00012 0.00000
|
||
|
48 6D-2 0.00016 0.00008 0.00008 0.00000
|
||
|
49 3 H 1S 0.23665 0.12042 0.11623 0.00418
|
||
|
50 2S 0.53743 0.27240 0.26503 0.00737
|
||
|
51 3S 0.24852 0.12480 0.12372 0.00109
|
||
|
52 4PX 0.00177 0.00089 0.00088 0.00001
|
||
|
53 4PY 0.00064 0.00032 0.00032 0.00000
|
||
|
54 4PZ 0.00046 0.00032 0.00014 0.00018
|
||
|
55 5PX 0.00551 0.00275 0.00276 0.00000
|
||
|
56 5PY 0.00329 0.00164 0.00164 0.00000
|
||
|
57 5PZ 0.00374 0.00338 0.00036 0.00303
|
||
|
58 6D 0 0.00010 0.00007 0.00003 0.00004
|
||
|
59 6D+1 0.00013 0.00010 0.00004 0.00006
|
||
|
60 6D-1 0.00005 0.00003 0.00001 0.00002
|
||
|
61 6D+2 0.00018 0.00009 0.00009 0.00000
|
||
|
62 6D-2 0.00022 0.00011 0.00011 0.00000
|
||
|
63 4 H 1S 0.23665 0.12042 0.11623 0.00418
|
||
|
64 2S 0.53743 0.27240 0.26503 0.00737
|
||
|
65 3S 0.24852 0.12480 0.12372 0.00109
|
||
|
66 4PX 0.00177 0.00089 0.00088 0.00001
|
||
|
67 4PY 0.00064 0.00032 0.00032 0.00000
|
||
|
68 4PZ 0.00046 0.00032 0.00014 0.00018
|
||
|
69 5PX 0.00551 0.00275 0.00276 0.00000
|
||
|
70 5PY 0.00329 0.00164 0.00164 0.00000
|
||
|
71 5PZ 0.00374 0.00338 0.00036 0.00303
|
||
|
72 6D 0 0.00010 0.00007 0.00003 0.00004
|
||
|
73 6D+1 0.00013 0.00010 0.00004 0.00006
|
||
|
74 6D-1 0.00005 0.00003 0.00001 0.00002
|
||
|
75 6D+2 0.00018 0.00009 0.00009 0.00000
|
||
|
76 6D-2 0.00022 0.00011 0.00011 0.00000
|
||
|
Condensed to atoms (all electrons):
|
||
|
1 2 3 4
|
||
|
1 Si 12.688291 0.398535 0.398535 0.398535
|
||
|
2 H 0.398535 0.661132 -0.010483 -0.010483
|
||
|
3 H 0.398535 -0.010483 0.661132 -0.010483
|
||
|
4 H 0.398535 -0.010483 -0.010483 0.661132
|
||
|
Atomic-Atomic Spin Densities.
|
||
|
1 2 3 4
|
||
|
1 Si 1.012529 -0.020137 -0.020137 -0.020137
|
||
|
2 H -0.020137 0.026909 0.004594 0.004594
|
||
|
3 H -0.020137 0.004594 0.026909 0.004594
|
||
|
4 H -0.020137 0.004594 0.004594 0.026909
|
||
|
Mulliken charges and spin densities:
|
||
|
1 2
|
||
|
1 Si 0.116104 0.952120
|
||
|
2 H -0.038701 0.015960
|
||
|
3 H -0.038701 0.015960
|
||
|
4 H -0.038701 0.015960
|
||
|
Sum of Mulliken charges = 0.00000 1.00000
|
||
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
||
|
1 2
|
||
|
1 Si 0.000000 1.000000
|
||
|
Electronic spatial extent (au): <R**2>= 59.5189
|
||
|
Charge= 0.0000 electrons
|
||
|
Dipole moment (field-independent basis, Debye):
|
||
|
X= 0.0000 Y= 0.0000 Z= 0.0338 Tot= 0.0338
|
||
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
||
|
XX= -16.2085 YY= -16.2085 ZZ= -16.3988
|
||
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
||
|
XX= 0.0635 YY= 0.0635 ZZ= -0.1269
|
||
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
||
|
XXX= 0.0000 YYY= -1.0793 ZZZ= -1.7708 XYY= 0.0000
|
||
|
XXY= 1.0793 XXZ= 0.5363 XZZ= 0.0000 YZZ= 0.0000
|
||
|
YYZ= 0.5363 XYZ= 0.0000
|
||
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
||
|
XXXX= -43.9080 YYYY= -43.9080 ZZZZ= -32.8803 XXXY= 0.0000
|
||
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.1675 ZZZX= 0.0000
|
||
|
ZZZY= 0.0000 XXYY= -14.6360 XXZZ= -12.6994 YYZZ= -12.6994
|
||
|
XXYZ= 0.1675 YYXZ= 0.0000 ZZXY= 0.0000
|
||
|
N-N= 1.561722606086D+01 E-N=-7.241566649413D+02 KE= 2.906271903251D+02
|
||
|
Symmetry A' KE= 2.645587581186D+02
|
||
|
Symmetry A" KE= 2.606843220652D+01
|
||
|
Orbital energies and kinetic energies (alpha):
|
||
|
1 2
|
||
|
1 (A1)--O -68.788824 92.240848
|
||
|
2 (A1)--O -6.138191 13.241204
|
||
|
3 (E)--O -4.250391 12.198984
|
||
|
4 (E)--O -4.241018 12.198984
|
||
|
5 (A1)--O -4.241018 12.194083
|
||
|
6 (A1)--O -0.729191 1.058483
|
||
|
7 (E)--O -0.496065 0.835232
|
||
|
8 (E)--O -0.496065 0.835232
|
||
|
9 (A1)--O -0.335693 1.021092
|
||
|
10 (E)--V 0.146503 0.432156
|
||
|
11 (E)--V 0.146503 0.432156
|
||
|
12 (A1)--V 0.162051 0.692507
|
||
|
13 (A1)--V 0.263991 0.557254
|
||
|
14 (E)--V 0.301952 0.643920
|
||
|
15 (E)--V 0.301952 0.643920
|
||
|
16 (E)--V 0.323409 0.579865
|
||
|
17 (E)--V 0.323409 0.579865
|
||
|
18 (A1)--V 0.355457 1.043787
|
||
|
19 (E)--V 0.436475 0.967611
|
||
|
20 (E)--V 0.436475 0.967611
|
||
|
21 (A1)--V 0.453679 0.730588
|
||
|
22 (A1)--V 0.554531 1.472481
|
||
|
23 (E)--V 0.736002 1.309521
|
||
|
24 (E)--V 0.736002 1.309521
|
||
|
25 (A2)--V 0.837306 1.056652
|
||
|
26 (E)--V 0.897307 1.144834
|
||
|
27 (E)--V 0.897307 1.144834
|
||
|
28 (A1)--V 1.011923 1.289740
|
||
|
29 (E)--V 1.089495 1.470528
|
||
|
30 (E)--V 1.089495 1.470528
|
||
|
31 (E)--V 1.160350 1.820200
|
||
|
32 (E)--V 1.160350 1.820200
|
||
|
33 (A1)--V 1.168495 1.817392
|
||
|
34 (E)--V 1.235348 1.763247
|
||
|
35 (E)--V 1.235348 1.763247
|
||
|
36 (A1)--V 1.342204 1.739064
|
||
|
37 (A1)--V 1.439052 1.820279
|
||
|
38 (E)--V 1.450086 1.766356
|
||
|
39 (E)--V 1.450086 1.766356
|
||
|
40 (E)--V 1.572250 1.885095
|
||
|
41 (E)--V 1.572250 1.885095
|
||
|
42 (A2)--V 1.594608 1.906355
|
||
|
43 (A1)--V 1.626141 3.730350
|
||
|
44 (E)--V 1.797747 3.161446
|
||
|
45 (E)--V 1.797747 3.161446
|
||
|
46 (A1)--V 2.453358 8.515917
|
||
|
47 (E)--V 2.630046 5.712156
|
||
|
48 (E)--V 2.630046 5.712156
|
||
|
49 (A1)--V 2.795361 4.360837
|
||
|
50 (E)--V 3.129921 7.090032
|
||
|
51 (E)--V 3.129921 7.090032
|
||
|
52 (A2)--V 3.436088 3.710780
|
||
|
53 (E)--V 3.476340 3.748539
|
||
|
54 (E)--V 3.476340 3.748539
|
||
|
55 (E)--V 3.634030 3.915790
|
||
|
56 (E)--V 3.634030 3.915790
|
||
|
57 (A1)--V 3.636647 4.227560
|
||
|
58 (A1)--V 3.736711 6.462442
|
||
|
59 (E)--V 3.833848 4.309947
|
||
|
60 (E)--V 3.833848 4.309947
|
||
|
61 (A1)--V 3.876173 4.669134
|
||
|
62 (E)--V 3.880884 4.360278
|
||
|
63 (E)--V 3.880884 4.360278
|
||
|
64 (A2)--V 3.993753 4.532252
|
||
|
65 (E)--V 4.184675 4.672544
|
||
|
66 (E)--V 4.184675 4.672544
|
||
|
67 (A1)--V 4.238463 4.902955
|
||
|
68 (A2)--V 4.258046 4.574126
|
||
|
69 (E)--V 4.303457 4.828724
|
||
|
70 (E)--V 4.303457 4.828724
|
||
|
71 (A1)--V 4.407045 5.337691
|
||
|
72 (E)--V 4.479482 5.013812
|
||
|
73 (E)--V 4.479482 5.013812
|
||
|
74 (E)--V 4.944300 5.658375
|
||
|
75 (E)--V 4.944300 5.658375
|
||
|
76 (A1)--V 5.257041 6.638800
|
||
|
Total kinetic energy from orbitals= 2.916482820506D+02
|
||
|
Isotropic Fermi Contact Couplings
|
||
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
||
|
1 Si(29) 0.53891 -478.94799 -170.90055 -159.75985
|
||
|
2 H(1) 0.00723 32.30272 11.52641 10.77503
|
||
|
3 H(1) 0.00723 32.30272 11.52641 10.77503
|
||
|
4 H(1) 0.00723 32.30272 11.52641 10.77503
|
||
|
--------------------------------------------------------
|
||
|
Center ---- Spin Dipole Couplings ----
|
||
|
3XX-RR 3YY-RR 3ZZ-RR
|
||
|
--------------------------------------------------------
|
||
|
1 Atom -0.669215 -0.669215 1.338431
|
||
|
2 Atom -0.016513 0.009918 0.006595
|
||
|
3 Atom 0.003310 -0.009905 0.006595
|
||
|
4 Atom 0.003310 -0.009905 0.006595
|
||
|
--------------------------------------------------------
|
||
|
XY XZ YZ
|
||
|
--------------------------------------------------------
|
||
|
1 Atom 0.000000 0.000000 0.000000
|
||
|
2 Atom 0.000000 0.000000 -0.011151
|
||
|
3 Atom -0.011445 -0.009657 0.005576
|
||
|
4 Atom 0.011445 0.009657 0.005576
|
||
|
--------------------------------------------------------
|
||
|
|
||
|
|
||
|
---------------------------------------------------------------------------------
|
||
|
Anisotropic Spin Dipole Couplings in Principal Axis System
|
||
|
---------------------------------------------------------------------------------
|
||
|
|
||
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
||
|
|
||
|
Baa -0.6692 70.993 25.332 23.681 0.0009 1.0000 0.0000
|
||
|
1 Si(29) Bbb -0.6692 70.993 25.332 23.681 1.0000 -0.0009 0.0000
|
||
|
Bcc 1.3384 -141.986 -50.664 -47.361 0.0000 0.0000 1.0000
|
||
|
|
||
|
Baa -0.0165 -8.810 -3.144 -2.939 1.0000 0.0000 0.0000
|
||
|
2 H(1) Bbb -0.0030 -1.610 -0.575 -0.537 0.0000 0.6529 0.7574
|
||
|
Bcc 0.0195 10.421 3.718 3.476 0.0000 0.7574 -0.6529
|
||
|
|
||
|
Baa -0.0165 -8.810 -3.144 -2.939 0.5000 0.8660 0.0000
|
||
|
3 H(1) Bbb -0.0030 -1.610 -0.575 -0.537 0.5654 -0.3265 0.7574
|
||
|
Bcc 0.0195 10.421 3.718 3.476 0.6559 -0.3787 -0.6529
|
||
|
|
||
|
Baa -0.0165 -8.810 -3.144 -2.939 -0.5000 0.8660 0.0000
|
||
|
4 H(1) Bbb -0.0030 -1.610 -0.575 -0.537 -0.5654 -0.3265 0.7574
|
||
|
Bcc 0.0195 10.421 3.718 3.476 0.6559 0.3787 0.6529
|
||
|
|
||
|
|
||
|
---------------------------------------------------------------------------------
|
||
|
|
||
|
No NMR shielding tensors so no spin-rotation constants.
|
||
|
Leave Link 601 at Wed Mar 27 06:34:13 2019, MaxMem= 33554432 cpu: 0.3
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
||
|
1\1\GINC-COMPUTE-7-2\SP\ROCCSD(T)-FC\CC-pVTZ\H3Si1(2)\LOOS\27-Mar-2019
|
||
|
\0\\#p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,2\Si\X,1,1.\H,1,1.484
|
||
|
80778,2,107.89090342\H,1,1.48480778,2,107.89090342,3,120.,0\H,1,1.4848
|
||
|
0778,2,107.89090342,3,-120.,0\\Version=ES64L-G09RevD.01\State=2-A1\HF=
|
||
|
-290.6386967\MP2=-290.7566189\MP3=-290.777829\PUHF=-290.6386967\PMP2-0
|
||
|
=-290.7566189\MP4SDQ=-290.7818481\CCSD=-290.7829459\CCSD(T)=-290.78647
|
||
|
25\RMSD=3.391e-09\PG=C03V [C3(Si1),3SGV(H1)]\\@
|
||
|
|
||
|
|
||
|
DISAPPOINTMENT IS THE NURSE OF WISDOM.
|
||
|
SIR BOYLE ROCHE
|
||
|
Job cpu time: 0 days 0 hours 0 minutes 33.7 seconds.
|
||
|
File lengths (MBytes): RWF= 117 Int= 0 D2E= 0 Chk= 2 Scr= 1
|
||
|
Normal termination of Gaussian 09 at Wed Mar 27 06:34:13 2019.
|