5294 lines
350 KiB
Plaintext
5294 lines
350 KiB
Plaintext
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Entering Gaussian System, Link 0=g09
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Input=SiH4.inp
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Output=SiH4.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-193774.inp" -scrdir="/mnt/beegfs/tmpdir/41552/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 193775.
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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 06:34:13 2019, MaxMem= 0 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
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--
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G2
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--
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Symbolic Z-matrix:
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Charge = 0 Multiplicity = 1
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Si
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H 1 R
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H 1 R 2 109.47122
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H 1 R 2 109.47122 3 120. 0
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H 1 R 2 109.47122 3 -120. 0
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Variables:
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R 1.48242
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3 tetrahedral angles replaced.
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NAtoms= 5 NQM= 5 NQMF= 0 NMMI= 0 NMMIF= 0
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NMic= 0 NMicF= 0.
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3 tetrahedral angles replaced.
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Isotopes and Nuclear Properties:
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(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
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in nuclear magnetons)
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Atom 1 2 3 4 5
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IAtWgt= 28 1 1 1 1
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AtmWgt= 27.9769284 1.0078250 1.0078250 1.0078250 1.0078250
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NucSpn= 0 1 1 1 1
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AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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NMagM= 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460
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AtZNuc= 14.0000000 1.0000000 1.0000000 1.0000000 1.0000000
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Leave Link 101 at Wed Mar 27 06:34:13 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 0.000000 0.000000 1.482420
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3 1 0 1.397639 0.000000 -0.494140
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4 1 0 -0.698819 -1.210391 -0.494140
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5 1 0 -0.698819 1.210391 -0.494140
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---------------------------------------------------------------------
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Distance matrix (angstroms):
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1 2 3 4 5
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1 Si 0.000000
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2 H 1.482420 0.000000
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3 H 1.482420 2.420781 0.000000
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4 H 1.482420 2.420781 2.420781 0.000000
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5 H 1.482420 2.420781 2.420781 2.420781 0.000000
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Stoichiometry H4Si
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Framework group TD[O(Si),4C3(H)]
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Deg. of freedom 1
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Full point group TD NOp 24
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Largest Abelian subgroup D2 NOp 4
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Largest concise Abelian subgroup D2 NOp 4
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Standard orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 14 0 0.000000 0.000000 0.000000
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2 1 0 0.855876 0.855876 0.855876
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3 1 0 -0.855876 -0.855876 0.855876
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4 1 0 -0.855876 0.855876 -0.855876
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5 1 0 0.855876 -0.855876 -0.855876
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---------------------------------------------------------------------
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Rotational constants (GHZ): 85.5698698 85.5698698 85.5698698
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Leave Link 202 at Wed Mar 27 06:34:13 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 92 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 0.000000000000
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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 0.000000000000
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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 0.000000000000
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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 0.000000000000
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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 0.000000000000
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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 0.000000000000
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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 0.000000000000
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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 0.000000000000
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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 0.000000000000
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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 0.000000000000
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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 0.000000000000
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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 0.000000000000
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0.3360000000D+00 0.1000000000D+01
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Atom H2 Shell 13 S 3 bf 35 - 35 1.617370308717 1.617370308717 1.617370308717
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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 1.617370308717 1.617370308717 1.617370308717
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0.3258000000D+00 0.1000000000D+01
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Atom H2 Shell 15 S 1 bf 37 - 37 1.617370308717 1.617370308717 1.617370308717
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0.1027000000D+00 0.1000000000D+01
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Atom H2 Shell 16 P 1 bf 38 - 40 1.617370308717 1.617370308717 1.617370308717
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0.1407000000D+01 0.1000000000D+01
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Atom H2 Shell 17 P 1 bf 41 - 43 1.617370308717 1.617370308717 1.617370308717
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0.3880000000D+00 0.1000000000D+01
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Atom H2 Shell 18 D 1 bf 44 - 48 1.617370308717 1.617370308717 1.617370308717
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0.1057000000D+01 0.1000000000D+01
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Atom H3 Shell 19 S 3 bf 49 - 49 -1.617370308717 -1.617370308717 1.617370308717
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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 -1.617370308717 -1.617370308717 1.617370308717
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0.3258000000D+00 0.1000000000D+01
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Atom H3 Shell 21 S 1 bf 51 - 51 -1.617370308717 -1.617370308717 1.617370308717
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0.1027000000D+00 0.1000000000D+01
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Atom H3 Shell 22 P 1 bf 52 - 54 -1.617370308717 -1.617370308717 1.617370308717
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0.1407000000D+01 0.1000000000D+01
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Atom H3 Shell 23 P 1 bf 55 - 57 -1.617370308717 -1.617370308717 1.617370308717
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0.3880000000D+00 0.1000000000D+01
|
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Atom H3 Shell 24 D 1 bf 58 - 62 -1.617370308717 -1.617370308717 1.617370308717
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0.1057000000D+01 0.1000000000D+01
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Atom H4 Shell 25 S 3 bf 63 - 63 -1.617370308717 1.617370308717 -1.617370308717
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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 -1.617370308717 1.617370308717 -1.617370308717
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|
0.3258000000D+00 0.1000000000D+01
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Atom H4 Shell 27 S 1 bf 65 - 65 -1.617370308717 1.617370308717 -1.617370308717
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|
0.1027000000D+00 0.1000000000D+01
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Atom H4 Shell 28 P 1 bf 66 - 68 -1.617370308717 1.617370308717 -1.617370308717
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0.1407000000D+01 0.1000000000D+01
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Atom H4 Shell 29 P 1 bf 69 - 71 -1.617370308717 1.617370308717 -1.617370308717
|
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0.3880000000D+00 0.1000000000D+01
|
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Atom H4 Shell 30 D 1 bf 72 - 76 -1.617370308717 1.617370308717 -1.617370308717
|
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0.1057000000D+01 0.1000000000D+01
|
||
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Atom H5 Shell 31 S 3 bf 77 - 77 1.617370308717 -1.617370308717 -1.617370308717
|
||
|
0.3387000000D+02 0.2549486323D-01
|
||
|
0.5095000000D+01 0.1903627659D+00
|
||
|
0.1159000000D+01 0.8521620222D+00
|
||
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Atom H5 Shell 32 S 1 bf 78 - 78 1.617370308717 -1.617370308717 -1.617370308717
|
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|
0.3258000000D+00 0.1000000000D+01
|
||
|
Atom H5 Shell 33 S 1 bf 79 - 79 1.617370308717 -1.617370308717 -1.617370308717
|
||
|
0.1027000000D+00 0.1000000000D+01
|
||
|
Atom H5 Shell 34 P 1 bf 80 - 82 1.617370308717 -1.617370308717 -1.617370308717
|
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|
0.1407000000D+01 0.1000000000D+01
|
||
|
Atom H5 Shell 35 P 1 bf 83 - 85 1.617370308717 -1.617370308717 -1.617370308717
|
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0.3880000000D+00 0.1000000000D+01
|
||
|
Atom H5 Shell 36 D 1 bf 86 - 90 1.617370308717 -1.617370308717 -1.617370308717
|
||
|
0.1057000000D+01 0.1000000000D+01
|
||
|
There are 27 symmetry adapted cartesian basis functions of A symmetry.
|
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|
There are 24 symmetry adapted cartesian basis functions of B1 symmetry.
|
||
|
There are 24 symmetry adapted cartesian basis functions of B2 symmetry.
|
||
|
There are 24 symmetry adapted cartesian basis functions of B3 symmetry.
|
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|
There are 24 symmetry adapted basis functions of A symmetry.
|
||
|
There are 22 symmetry adapted basis functions of B1 symmetry.
|
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|
There are 22 symmetry adapted basis functions of B2 symmetry.
|
||
|
There are 22 symmetry adapted basis functions of B3 symmetry.
|
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|
90 basis functions, 163 primitive gaussians, 99 cartesian basis functions
|
||
|
9 alpha electrons 9 beta electrons
|
||
|
nuclear repulsion energy 21.3018226145 Hartrees.
|
||
|
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
|
||
|
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
|
||
|
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
|
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|
NAtoms= 5 NActive= 5 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 06:34:13 2019, MaxMem= 33554432 cpu: 0.1
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
|
||
|
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
|
||
|
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
|
||
|
One-electron integrals computed using PRISM.
|
||
|
One-electron integral symmetry used in STVInt
|
||
|
NBasis= 90 RedAO= T EigKep= 2.98D-03 NBF= 24 22 22 22
|
||
|
NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 24 22 22 22
|
||
|
Leave Link 302 at Wed Mar 27 06:34:14 2019, MaxMem= 33554432 cpu: 0.2
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
|
||
|
DipDrv: MaxL=1.
|
||
|
Leave Link 303 at Wed Mar 27 06:34:14 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
|
||
|
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= -291.042415578391
|
||
|
JPrj=0 DoOrth=F DoCkMO=F.
|
||
|
Initial guess orbital symmetries:
|
||
|
Occupied (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2)
|
||
|
Virtual (T2) (T2) (T2) (A1) (E) (E) (T2) (T2) (T2) (A1)
|
||
|
(T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1)
|
||
|
(T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (E) (E)
|
||
|
(A1) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2)
|
||
|
(T2) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1)
|
||
|
(T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2)
|
||
|
(E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1)
|
||
|
(T1) (A1) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2)
|
||
|
(A1)
|
||
|
The electronic state of the initial guess is 1-A1.
|
||
|
Leave Link 401 at Wed Mar 27 06:34:14 2019, MaxMem= 33554432 cpu: 0.3
|
||
|
(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=10546037.
|
||
|
IVT= 50387 IEndB= 50387 NGot= 33554432 MDV= 29296042
|
||
|
LenX= 29296042 LenY= 29285800
|
||
|
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= 4095 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||
|
Petite list used in FoFCou.
|
||
|
|
||
|
Cycle 1 Pass 1 IDiag 1:
|
||
|
E= -291.227855350850
|
||
|
DIIS: error= 4.99D-02 at cycle 1 NSaved= 1.
|
||
|
NSaved= 1 IEnMin= 1 EnMin= -291.227855350850 IErMin= 1 ErrMin= 4.99D-02
|
||
|
ErrMax= 4.99D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.51D-02 BMatP= 8.51D-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= 0.651 Goal= None Shift= 0.000
|
||
|
GapD= 0.651 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
|
||
|
RMSDP=2.37D-03 MaxDP=8.55D-02 OVMax= 4.74D-02
|
||
|
|
||
|
Cycle 2 Pass 1 IDiag 1:
|
||
|
E= -291.259785631475 Delta-E= -0.031930280625 Rises=F Damp=F
|
||
|
DIIS: error= 2.81D-03 at cycle 2 NSaved= 2.
|
||
|
NSaved= 2 IEnMin= 2 EnMin= -291.259785631475 IErMin= 2 ErrMin= 2.81D-03
|
||
|
ErrMax= 2.81D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.29D-04 BMatP= 8.51D-02
|
||
|
IDIUse=3 WtCom= 9.72D-01 WtEn= 2.81D-02
|
||
|
Coeff-Com: -0.477D-02 0.100D+01
|
||
|
Coeff-En: 0.000D+00 0.100D+01
|
||
|
Coeff: -0.463D-02 0.100D+01
|
||
|
Gap= 0.639 Goal= None Shift= 0.000
|
||
|
RMSDP=3.63D-04 MaxDP=6.43D-03 DE=-3.19D-02 OVMax= 8.26D-03
|
||
|
|
||
|
Cycle 3 Pass 1 IDiag 1:
|
||
|
E= -291.260480358399 Delta-E= -0.000694726924 Rises=F Damp=F
|
||
|
DIIS: error= 9.27D-04 at cycle 3 NSaved= 3.
|
||
|
NSaved= 3 IEnMin= 3 EnMin= -291.260480358399 IErMin= 3 ErrMin= 9.27D-04
|
||
|
ErrMax= 9.27D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.69D-05 BMatP= 6.29D-04
|
||
|
IDIUse=3 WtCom= 9.91D-01 WtEn= 9.27D-03
|
||
|
Coeff-Com: -0.926D-02-0.963D-01 0.111D+01
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: -0.917D-02-0.954D-01 0.110D+01
|
||
|
Gap= 0.640 Goal= None Shift= 0.000
|
||
|
RMSDP=8.63D-05 MaxDP=2.14D-03 DE=-6.95D-04 OVMax= 3.15D-03
|
||
|
|
||
|
Cycle 4 Pass 1 IDiag 1:
|
||
|
E= -291.260541796551 Delta-E= -0.000061438152 Rises=F Damp=F
|
||
|
DIIS: error= 2.41D-04 at cycle 4 NSaved= 4.
|
||
|
NSaved= 4 IEnMin= 4 EnMin= -291.260541796551 IErMin= 4 ErrMin= 2.41D-04
|
||
|
ErrMax= 2.41D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-06 BMatP= 2.69D-05
|
||
|
IDIUse=3 WtCom= 9.98D-01 WtEn= 2.41D-03
|
||
|
Coeff-Com: 0.279D-02-0.420D-02-0.264D+00 0.126D+01
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: 0.278D-02-0.419D-02-0.263D+00 0.126D+01
|
||
|
Gap= 0.640 Goal= None Shift= 0.000
|
||
|
RMSDP=2.60D-05 MaxDP=5.93D-04 DE=-6.14D-05 OVMax= 1.09D-03
|
||
|
|
||
|
Cycle 5 Pass 1 IDiag 1:
|
||
|
E= -291.260546359851 Delta-E= -0.000004563300 Rises=F Damp=F
|
||
|
DIIS: error= 3.11D-05 at cycle 5 NSaved= 5.
|
||
|
NSaved= 5 IEnMin= 5 EnMin= -291.260546359851 IErMin= 5 ErrMin= 3.11D-05
|
||
|
ErrMax= 3.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.45D-08 BMatP= 1.30D-06
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.119D-03 0.420D-02-0.382D-01-0.169D-01 0.105D+01
|
||
|
Coeff: 0.119D-03 0.420D-02-0.382D-01-0.169D-01 0.105D+01
|
||
|
Gap= 0.640 Goal= None Shift= 0.000
|
||
|
RMSDP=3.96D-06 MaxDP=7.14D-05 DE=-4.56D-06 OVMax= 1.58D-04
|
||
|
|
||
|
Cycle 6 Pass 1 IDiag 1:
|
||
|
E= -291.260546453445 Delta-E= -0.000000093594 Rises=F Damp=F
|
||
|
DIIS: error= 4.00D-06 at cycle 6 NSaved= 6.
|
||
|
NSaved= 6 IEnMin= 6 EnMin= -291.260546453445 IErMin= 6 ErrMin= 4.00D-06
|
||
|
ErrMax= 4.00D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.76D-10 BMatP= 3.45D-08
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.101D-03-0.906D-03 0.164D-01-0.367D-01-0.176D+00 0.120D+01
|
||
|
Coeff: -0.101D-03-0.906D-03 0.164D-01-0.367D-01-0.176D+00 0.120D+01
|
||
|
Gap= 0.640 Goal= None Shift= 0.000
|
||
|
RMSDP=7.69D-07 MaxDP=2.16D-05 DE=-9.36D-08 OVMax= 2.22D-05
|
||
|
|
||
|
Cycle 7 Pass 1 IDiag 1:
|
||
|
E= -291.260546455854 Delta-E= -0.000000002409 Rises=F Damp=F
|
||
|
DIIS: error= 6.20D-07 at cycle 7 NSaved= 7.
|
||
|
NSaved= 7 IEnMin= 7 EnMin= -291.260546455854 IErMin= 7 ErrMin= 6.20D-07
|
||
|
ErrMax= 6.20D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-11 BMatP= 8.76D-10
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.853D-05 0.112D-04-0.112D-02 0.502D-02-0.751D-02-0.122D+00
|
||
|
Coeff-Com: 0.113D+01
|
||
|
Coeff: 0.853D-05 0.112D-04-0.112D-02 0.502D-02-0.751D-02-0.122D+00
|
||
|
Coeff: 0.113D+01
|
||
|
Gap= 0.640 Goal= None Shift= 0.000
|
||
|
RMSDP=1.19D-07 MaxDP=2.63D-06 DE=-2.41D-09 OVMax= 2.96D-06
|
||
|
|
||
|
Cycle 8 Pass 1 IDiag 1:
|
||
|
E= -291.260546455875 Delta-E= -0.000000000021 Rises=F Damp=F
|
||
|
DIIS: error= 4.24D-08 at cycle 8 NSaved= 8.
|
||
|
NSaved= 8 IEnMin= 8 EnMin= -291.260546455875 IErMin= 8 ErrMin= 4.24D-08
|
||
|
ErrMax= 4.24D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.69D-14 BMatP= 1.07D-11
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.125D-05 0.172D-05 0.157D-03-0.870D-03 0.233D-02 0.201D-01
|
||
|
Coeff-Com: -0.241D+00 0.122D+01
|
||
|
Coeff: -0.125D-05 0.172D-05 0.157D-03-0.870D-03 0.233D-02 0.201D-01
|
||
|
Coeff: -0.241D+00 0.122D+01
|
||
|
Gap= 0.640 Goal= None Shift= 0.000
|
||
|
RMSDP=1.38D-08 MaxDP=2.89D-07 DE=-2.15D-11 OVMax= 1.59D-07
|
||
|
|
||
|
Cycle 9 Pass 1 IDiag 1:
|
||
|
E= -291.260546455882 Delta-E= -0.000000000006 Rises=F Damp=F
|
||
|
DIIS: error= 2.17D-09 at cycle 9 NSaved= 9.
|
||
|
NSaved= 9 IEnMin= 9 EnMin= -291.260546455882 IErMin= 9 ErrMin= 2.17D-09
|
||
|
ErrMax= 2.17D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-16 BMatP= 5.69D-14
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.111D-06-0.623D-06-0.108D-04 0.808D-04-0.319D-03-0.161D-02
|
||
|
Coeff-Com: 0.237D-01-0.160D+00 0.114D+01
|
||
|
Coeff: 0.111D-06-0.623D-06-0.108D-04 0.808D-04-0.319D-03-0.161D-02
|
||
|
Coeff: 0.237D-01-0.160D+00 0.114D+01
|
||
|
Gap= 0.640 Goal= None Shift= 0.000
|
||
|
RMSDP=8.14D-10 MaxDP=1.43D-08 DE=-6.48D-12 OVMax= 8.97D-09
|
||
|
|
||
|
SCF Done: E(ROHF) = -291.260546456 A.U. after 9 cycles
|
||
|
NFock= 9 Conv=0.81D-09 -V/T= 2.0001
|
||
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
||
|
<L.S>= 0.000000000000E+00
|
||
|
KE= 2.912453634942D+02 PE=-7.368004998658D+02 EE= 1.329927673013D+02
|
||
|
Annihilation of the first spin contaminant:
|
||
|
S**2 before annihilation 0.0000, after 0.0000
|
||
|
Leave Link 502 at Wed Mar 27 06:34:15 2019, MaxMem= 33554432 cpu: 1.0
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
||
|
Windowed orbitals will be sorted by symmetry type.
|
||
|
GenMOA: NOpAll= 24 NOp2=4 NOpUse= 24 JSym2X=1
|
||
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
||
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
||
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
||
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
||
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
||
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||
|
Petite list used in FoFCou.
|
||
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
||
|
ExpMin= 7.89D-02 ExpMax= 2.55D+05 ExpMxC= 2.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
||
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
|
||
|
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
||
|
Largest valence mixing into a core orbital is 3.15D-04
|
||
|
Largest core mixing into a valence orbital is 7.34D-05
|
||
|
Largest valence mixing into a core orbital is 3.15D-04
|
||
|
Largest core mixing into a valence orbital is 7.34D-05
|
||
|
Range of M.O.s used for correlation: 6 90
|
||
|
NBasis= 90 NAE= 9 NBE= 9 NFC= 5 NFV= 0
|
||
|
NROrb= 85 NOA= 4 NOB= 4 NVA= 81 NVB= 81
|
||
|
|
||
|
**** Warning!!: The largest alpha MO coefficient is 0.12690719D+02
|
||
|
|
||
|
|
||
|
**** Warning!!: The largest beta MO coefficient is 0.12690719D+02
|
||
|
|
||
|
Singles contribution to E2= -0.8430129687D-18
|
||
|
Leave Link 801 at Wed Mar 27 06:34:16 2019, MaxMem= 33554432 cpu: 0.5
|
||
|
(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= 33137945
|
||
|
LASXX= 294099 LTotXX= 294099 LenRXX= 599356
|
||
|
LTotAB= 305257 MaxLAS= 685440 LenRXY= 0
|
||
|
NonZer= 893455 LenScr= 1966080 LnRSAI= 685440
|
||
|
LnScr1= 1441792 LExtra= 0 Total= 4692668
|
||
|
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= 4 LenV= 33137945
|
||
|
LASXX= 294099 LTotXX= 294099 LenRXX= 571464
|
||
|
LTotAB= 277365 MaxLAS= 685440 LenRXY= 0
|
||
|
NonZer= 865563 LenScr= 1769472 LnRSAI= 685440
|
||
|
LnScr1= 1441792 LExtra= 0 Total= 4468168
|
||
|
MaxDsk= -1 SrtSym= T ITran= 4
|
||
|
DoSDTr: NPSUse= 1
|
||
|
JobTyp=2 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.
|
||
|
Spin components of T(2) and E(2):
|
||
|
alpha-alpha T2 = 0.3550788560D-02 E2= -0.7239846271D-02
|
||
|
alpha-beta T2 = 0.5028978504D-01 E2= -0.1287081527D+00
|
||
|
beta-beta T2 = 0.3550788560D-02 E2= -0.7239846271D-02
|
||
|
ANorm= 0.1028295367D+01
|
||
|
E2 = -0.1431878452D+00 EUMP2 = -0.29140373430112D+03
|
||
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
||
|
E(PUHF)= -0.29126054646D+03 E(PMP2)= -0.29140373430D+03
|
||
|
Leave Link 804 at Wed Mar 27 06:34:18 2019, MaxMem= 33554432 cpu: 1.9
|
||
|
(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=10497872.
|
||
|
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= 4095 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= 44
|
||
|
NAB= 16 NAA= 6 NBB= 6.
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
||
|
NAB= 16 NAA= 6 NBB= 6.
|
||
|
MP4(R+Q)= 0.27390592D-01
|
||
|
Maximum subspace dimension= 5
|
||
|
Norm of the A-vectors is 3.1343216D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.1403995013
|
||
|
E3= -0.24546871D-01 EROMP3= -0.29142828117D+03
|
||
|
E4(SDQ)= -0.43833637D-02 ROMP4(SDQ)= -0.29143266454D+03
|
||
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
||
|
DE(Corr)= -0.14034412 E(Corr)= -291.40089058
|
||
|
NORM(A)= 0.10269932D+01
|
||
|
Iteration Nr. 2
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
||
|
NAB= 16 NAA= 6 NBB= 6.
|
||
|
Norm of the A-vectors is 2.5326540D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.1440863127
|
||
|
DE(Corr)= -0.16443728 E(CORR)= -291.42498374 Delta=-2.41D-02
|
||
|
NORM(A)= 0.10286749D+01
|
||
|
Iteration Nr. 3
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
||
|
NAB= 16 NAA= 6 NBB= 6.
|
||
|
Norm of the A-vectors is 2.2561577D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.1582938447
|
||
|
DE(Corr)= -0.16535770 E(CORR)= -291.42590415 Delta=-9.20D-04
|
||
|
NORM(A)= 0.10362369D+01
|
||
|
Iteration Nr. 4
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
||
|
NAB= 16 NAA= 6 NBB= 6.
|
||
|
Norm of the A-vectors is 1.1610072D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.1713030851
|
||
|
DE(Corr)= -0.16907737 E(CORR)= -291.42962383 Delta=-3.72D-03
|
||
|
NORM(A)= 0.10446152D+01
|
||
|
Iteration Nr. 5
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
||
|
NAB= 16 NAA= 6 NBB= 6.
|
||
|
Norm of the A-vectors is 1.3871993D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.1712922608
|
||
|
DE(Corr)= -0.17253848 E(CORR)= -291.43308494 Delta=-3.46D-03
|
||
|
NORM(A)= 0.10446990D+01
|
||
|
Iteration Nr. 6
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
||
|
NAB= 16 NAA= 6 NBB= 6.
|
||
|
Norm of the A-vectors is 1.3362499D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.1729886114
|
||
|
DE(Corr)= -0.17254262 E(CORR)= -291.43308907 Delta=-4.13D-06
|
||
|
NORM(A)= 0.10458922D+01
|
||
|
Iteration Nr. 7
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
||
|
NAB= 16 NAA= 6 NBB= 6.
|
||
|
Norm of the A-vectors is 2.7747738D-04 conv= 1.00D-05.
|
||
|
RLE energy= -0.1729766207
|
||
|
DE(Corr)= -0.17298077 E(CORR)= -291.43352723 Delta=-4.38D-04
|
||
|
NORM(A)= 0.10458840D+01
|
||
|
Iteration Nr. 8
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
||
|
NAB= 16 NAA= 6 NBB= 6.
|
||
|
Norm of the A-vectors is 5.6514781D-05 conv= 1.00D-05.
|
||
|
RLE energy= -0.1729777516
|
||
|
DE(Corr)= -0.17297742 E(CORR)= -291.43352388 Delta= 3.35D-06
|
||
|
NORM(A)= 0.10458850D+01
|
||
|
Iteration Nr. 9
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
||
|
NAB= 16 NAA= 6 NBB= 6.
|
||
|
Norm of the A-vectors is 1.6971006D-05 conv= 1.00D-05.
|
||
|
RLE energy= -0.1729776606
|
||
|
DE(Corr)= -0.17297766 E(CORR)= -291.43352412 Delta=-2.39D-07
|
||
|
NORM(A)= 0.10458851D+01
|
||
|
Iteration Nr. 10
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
||
|
NAB= 16 NAA= 6 NBB= 6.
|
||
|
Norm of the A-vectors is 4.3967565D-06 conv= 1.00D-05.
|
||
|
RLE energy= -0.1729776908
|
||
|
DE(Corr)= -0.17297768 E(CORR)= -291.43352414 Delta=-1.94D-08
|
||
|
NORM(A)= 0.10458852D+01
|
||
|
CI/CC converged in 10 iterations to DelEn=-1.94D-08 Conv= 1.00D-07 ErrA1= 4.40D-06 Conv= 1.00D-05
|
||
|
Largest amplitude= 2.71D-02
|
||
|
Time for triples= 157.33 seconds.
|
||
|
T4(CCSD)= -0.39184569D-02
|
||
|
T5(CCSD)= 0.92641737D-04
|
||
|
CCSD(T)= -0.29143734995D+03
|
||
|
Discarding MO integrals.
|
||
|
Leave Link 913 at Wed Mar 27 06:47:27 2019, MaxMem= 33554432 cpu: 164.0
|
||
|
(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) (T2) (T2) (T2) (A1) (T2) (T2) (T2)
|
||
|
Virtual (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (A1)
|
||
|
(T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1)
|
||
|
(T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (E) (E)
|
||
|
(A1) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2)
|
||
|
(T2) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1)
|
||
|
(T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2)
|
||
|
(E) (E) (T1) (T1) (T1) (T1) (T1) (T1) (T2) (T2)
|
||
|
(T2) (A1) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2)
|
||
|
(A1)
|
||
|
The electronic state is 1-A1.
|
||
|
Alpha occ. eigenvalues -- -68.77611 -6.12544 -4.23143 -4.23143 -4.23143
|
||
|
Alpha occ. eigenvalues -- -0.73058 -0.48612 -0.48612 -0.48612
|
||
|
Alpha virt. eigenvalues -- 0.15374 0.15374 0.15374 0.17426 0.30543
|
||
|
Alpha virt. eigenvalues -- 0.30543 0.30543 0.33266 0.33266 0.39716
|
||
|
Alpha virt. eigenvalues -- 0.44317 0.44317 0.44317 0.55461 0.73582
|
||
|
Alpha virt. eigenvalues -- 0.73582 0.73582 0.84700 0.84700 0.84700
|
||
|
Alpha virt. eigenvalues -- 1.02322 1.02322 1.02322 1.15072 1.15072
|
||
|
Alpha virt. eigenvalues -- 1.19573 1.19573 1.19573 1.35694 1.35694
|
||
|
Alpha virt. eigenvalues -- 1.38746 1.56938 1.56938 1.56938 1.58231
|
||
|
Alpha virt. eigenvalues -- 1.58231 1.58231 1.59970 1.81749 1.81749
|
||
|
Alpha virt. eigenvalues -- 1.81749 2.64445 2.64445 2.64445 2.85486
|
||
|
Alpha virt. eigenvalues -- 3.11451 3.11451 3.11451 3.44156 3.44156
|
||
|
Alpha virt. eigenvalues -- 3.44156 3.48206 3.48206 3.67787 3.67787
|
||
|
Alpha virt. eigenvalues -- 3.67787 3.86150 3.86905 3.86905 3.86905
|
||
|
Alpha virt. eigenvalues -- 3.90333 3.90333 3.99387 3.99387 3.99387
|
||
|
Alpha virt. eigenvalues -- 4.22728 4.22728 4.22728 4.23511 4.23511
|
||
|
Alpha virt. eigenvalues -- 4.23511 4.46198 4.48240 4.48240 4.53679
|
||
|
Alpha virt. eigenvalues -- 4.53679 4.53679 4.95677 4.95677 4.95677
|
||
|
Alpha virt. eigenvalues -- 6.00397
|
||
|
Molecular Orbital Coefficients:
|
||
|
1 2 3 4 5
|
||
|
(A1)--O (A1)--O (T2)--O (T2)--O (T2)--O
|
||
|
Eigenvalues -- -68.77611 -6.12544 -4.23143 -4.23143 -4.23143
|
||
|
1 1 Si 1S 1.00206 -0.26722 0.00000 0.00000 0.00000
|
||
|
2 2S -0.00717 1.00253 0.00000 0.00000 0.00000
|
||
|
3 3S 0.00072 -0.01449 0.00000 0.00000 0.00000
|
||
|
4 4S -0.00121 0.05197 0.00000 0.00000 0.00000
|
||
|
5 5S -0.00043 0.00536 0.00000 0.00000 0.00000
|
||
|
6 6PX 0.00000 0.00000 0.92066 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.92066
|
||
|
8 6PZ 0.00000 0.00000 0.00000 0.92066 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00181 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00181
|
||
|
11 7PZ 0.00000 0.00000 0.00000 0.00181 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.13295 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.13295
|
||
|
14 8PZ 0.00000 0.00000 0.00000 0.13295 0.00000
|
||
|
15 9PX 0.00000 0.00000 -0.00049 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00000 -0.00049
|
||
|
17 9PZ 0.00000 0.00000 0.00000 -0.00049 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 -0.00063
|
||
|
20 10D-1 0.00000 0.00000 -0.00063 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 -0.00063 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 -0.00033
|
||
|
25 11D-1 0.00000 0.00000 -0.00033 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 -0.00033 0.00000
|
||
|
28 12F 0 0.00000 0.00000 0.00000 0.00021 0.00000
|
||
|
29 12F+1 0.00000 0.00000 -0.00013 0.00000 0.00000
|
||
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 -0.00013
|
||
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12F-2 0.00001 -0.00046 0.00000 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00017 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 -0.00017
|
||
|
35 2 H 1S 0.00000 0.00014 0.00061 0.00061 0.00061
|
||
|
36 2S -0.00004 0.00154 0.00126 0.00126 0.00126
|
||
|
37 3S 0.00009 -0.00093 0.00031 0.00031 0.00031
|
||
|
38 4PX 0.00000 -0.00003 -0.00007 -0.00015 -0.00015
|
||
|
39 4PY 0.00000 -0.00003 -0.00015 -0.00015 -0.00007
|
||
|
40 4PZ 0.00000 -0.00003 -0.00015 -0.00007 -0.00015
|
||
|
41 5PX 0.00000 -0.00032 -0.00025 -0.00036 -0.00036
|
||
|
42 5PY 0.00000 -0.00032 -0.00036 -0.00036 -0.00025
|
||
|
43 5PZ 0.00000 -0.00032 -0.00036 -0.00025 -0.00036
|
||
|
44 6D 0 0.00000 0.00000 0.00002 -0.00004 0.00002
|
||
|
45 6D+1 0.00001 0.00008 0.00001 0.00001 0.00005
|
||
|
46 6D-1 0.00001 0.00008 0.00005 0.00001 0.00001
|
||
|
47 6D+2 0.00000 0.00000 -0.00003 0.00000 0.00003
|
||
|
48 6D-2 0.00001 0.00008 0.00001 0.00005 0.00001
|
||
|
49 3 H 1S 0.00000 0.00014 -0.00061 0.00061 -0.00061
|
||
|
50 2S -0.00004 0.00154 -0.00126 0.00126 -0.00126
|
||
|
51 3S 0.00009 -0.00093 -0.00031 0.00031 -0.00031
|
||
|
52 4PX 0.00000 0.00003 -0.00007 0.00015 -0.00015
|
||
|
53 4PY 0.00000 0.00003 -0.00015 0.00015 -0.00007
|
||
|
54 4PZ 0.00000 -0.00003 0.00015 -0.00007 0.00015
|
||
|
55 5PX 0.00000 0.00032 -0.00025 0.00036 -0.00036
|
||
|
56 5PY 0.00000 0.00032 -0.00036 0.00036 -0.00025
|
||
|
57 5PZ 0.00000 -0.00032 0.00036 -0.00025 0.00036
|
||
|
58 6D 0 0.00000 0.00000 -0.00002 -0.00004 -0.00002
|
||
|
59 6D+1 -0.00001 -0.00008 0.00001 -0.00001 0.00005
|
||
|
60 6D-1 -0.00001 -0.00008 0.00005 -0.00001 0.00001
|
||
|
61 6D+2 0.00000 0.00000 0.00003 0.00000 -0.00003
|
||
|
62 6D-2 0.00001 0.00008 -0.00001 0.00005 -0.00001
|
||
|
63 4 H 1S 0.00000 0.00014 -0.00061 -0.00061 0.00061
|
||
|
64 2S -0.00004 0.00154 -0.00126 -0.00126 0.00126
|
||
|
65 3S 0.00009 -0.00093 -0.00031 -0.00031 0.00031
|
||
|
66 4PX 0.00000 0.00003 -0.00007 -0.00015 0.00015
|
||
|
67 4PY 0.00000 -0.00003 0.00015 0.00015 -0.00007
|
||
|
68 4PZ 0.00000 0.00003 -0.00015 -0.00007 0.00015
|
||
|
69 5PX 0.00000 0.00032 -0.00025 -0.00036 0.00036
|
||
|
70 5PY 0.00000 -0.00032 0.00036 0.00036 -0.00025
|
||
|
71 5PZ 0.00000 0.00032 -0.00036 -0.00025 0.00036
|
||
|
72 6D 0 0.00000 0.00000 -0.00002 0.00004 0.00002
|
||
|
73 6D+1 0.00001 0.00008 -0.00001 -0.00001 0.00005
|
||
|
74 6D-1 -0.00001 -0.00008 0.00005 0.00001 -0.00001
|
||
|
75 6D+2 0.00000 0.00000 0.00003 0.00000 0.00003
|
||
|
76 6D-2 -0.00001 -0.00008 0.00001 0.00005 -0.00001
|
||
|
77 5 H 1S 0.00000 0.00014 0.00061 -0.00061 -0.00061
|
||
|
78 2S -0.00004 0.00154 0.00126 -0.00126 -0.00126
|
||
|
79 3S 0.00009 -0.00093 0.00031 -0.00031 -0.00031
|
||
|
80 4PX 0.00000 -0.00003 -0.00007 0.00015 0.00015
|
||
|
81 4PY 0.00000 0.00003 0.00015 -0.00015 -0.00007
|
||
|
82 4PZ 0.00000 0.00003 0.00015 -0.00007 -0.00015
|
||
|
83 5PX 0.00000 -0.00032 -0.00025 0.00036 0.00036
|
||
|
84 5PY 0.00000 0.00032 0.00036 -0.00036 -0.00025
|
||
|
85 5PZ 0.00000 0.00032 0.00036 -0.00025 -0.00036
|
||
|
86 6D 0 0.00000 0.00000 0.00002 0.00004 -0.00002
|
||
|
87 6D+1 -0.00001 -0.00008 -0.00001 0.00001 0.00005
|
||
|
88 6D-1 0.00001 0.00008 0.00005 -0.00001 -0.00001
|
||
|
89 6D+2 0.00000 0.00000 -0.00003 0.00000 -0.00003
|
||
|
90 6D-2 -0.00001 -0.00008 -0.00001 0.00005 0.00001
|
||
|
6 7 8 9 10
|
||
|
(A1)--O (T2)--O (T2)--O (T2)--O (T2)--V
|
||
|
Eigenvalues -- -0.73058 -0.48612 -0.48612 -0.48612 0.15374
|
||
|
1 1 Si 1S 0.05597 0.00000 0.00000 0.00000 0.00000
|
||
|
2 2S -0.22292 0.00000 0.00000 0.00000 0.00000
|
||
|
3 3S 0.44656 0.00000 0.00000 0.00000 0.00000
|
||
|
4 4S 0.05633 0.00000 0.00000 0.00000 0.00000
|
||
|
5 5S 0.13194 0.00000 0.00000 0.00000 0.00000
|
||
|
6 6PX 0.00000 0.00000 0.00000 -0.14424 0.00000
|
||
|
7 6PY 0.00000 0.00000 -0.14424 0.00000 0.00000
|
||
|
8 6PZ 0.00000 -0.14424 0.00000 0.00000 -0.07110
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.34451 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.34451 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.34451 0.00000 0.00000 0.18212
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.03710 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.03710 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.03710 0.00000 0.00000 0.02612
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.12944 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.12944 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.12944 0.00000 0.00000 2.03226
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.07199 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.07199 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.07199 0.00000 0.00000 0.13727
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.07497 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.07497 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.07497 0.00000 0.00000 -0.08201
|
||
|
28 12F 0 0.00000 -0.01993 0.00000 0.00000 -0.02671
|
||
|
29 12F+1 0.00000 0.00000 0.00000 0.01220 0.00000
|
||
|
30 12F-1 0.00000 0.00000 0.01220 0.00000 0.00000
|
||
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12F-2 0.01924 0.00000 0.00000 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 -0.01575 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.01575 0.00000 0.00000
|
||
|
35 2 H 1S 0.07314 0.09660 0.09660 0.09660 -0.03681
|
||
|
36 2S 0.12021 0.15466 0.15466 0.15466 -0.12298
|
||
|
37 3S 0.04463 0.09837 0.09837 0.09837 -1.08550
|
||
|
38 4PX -0.00332 -0.00303 -0.00303 -0.00173 -0.00685
|
||
|
39 4PY -0.00332 -0.00303 -0.00173 -0.00303 -0.00685
|
||
|
40 4PZ -0.00332 -0.00173 -0.00303 -0.00303 0.00077
|
||
|
41 5PX -0.00670 -0.00384 -0.00384 0.00402 0.02395
|
||
|
42 5PY -0.00670 -0.00384 0.00402 -0.00384 0.02395
|
||
|
43 5PZ -0.00670 0.00402 -0.00384 -0.00384 0.04162
|
||
|
44 6D 0 0.00000 -0.00104 0.00052 0.00052 -0.00236
|
||
|
45 6D+1 0.00161 -0.00005 0.00142 -0.00005 -0.00028
|
||
|
46 6D-1 0.00161 -0.00005 -0.00005 0.00142 -0.00028
|
||
|
47 6D+2 0.00000 0.00000 0.00090 -0.00090 0.00000
|
||
|
48 6D-2 0.00161 0.00142 -0.00005 -0.00005 0.00058
|
||
|
49 3 H 1S 0.07314 0.09660 -0.09660 -0.09660 -0.03681
|
||
|
50 2S 0.12021 0.15466 -0.15466 -0.15466 -0.12298
|
||
|
51 3S 0.04463 0.09837 -0.09837 -0.09837 -1.08550
|
||
|
52 4PX 0.00332 0.00303 -0.00303 -0.00173 0.00685
|
||
|
53 4PY 0.00332 0.00303 -0.00173 -0.00303 0.00685
|
||
|
54 4PZ -0.00332 -0.00173 0.00303 0.00303 0.00077
|
||
|
55 5PX 0.00670 0.00384 -0.00384 0.00402 -0.02395
|
||
|
56 5PY 0.00670 0.00384 0.00402 -0.00384 -0.02395
|
||
|
57 5PZ -0.00670 0.00402 0.00384 0.00384 0.04162
|
||
|
58 6D 0 0.00000 -0.00104 -0.00052 -0.00052 -0.00236
|
||
|
59 6D+1 -0.00161 0.00005 0.00142 -0.00005 0.00028
|
||
|
60 6D-1 -0.00161 0.00005 -0.00005 0.00142 0.00028
|
||
|
61 6D+2 0.00000 0.00000 -0.00090 0.00090 0.00000
|
||
|
62 6D-2 0.00161 0.00142 0.00005 0.00005 0.00058
|
||
|
63 4 H 1S 0.07314 -0.09660 0.09660 -0.09660 0.03681
|
||
|
64 2S 0.12021 -0.15466 0.15466 -0.15466 0.12298
|
||
|
65 3S 0.04463 -0.09837 0.09837 -0.09837 1.08550
|
||
|
66 4PX 0.00332 -0.00303 0.00303 -0.00173 -0.00685
|
||
|
67 4PY -0.00332 0.00303 -0.00173 0.00303 0.00685
|
||
|
68 4PZ 0.00332 -0.00173 0.00303 -0.00303 0.00077
|
||
|
69 5PX 0.00670 -0.00384 0.00384 0.00402 0.02395
|
||
|
70 5PY -0.00670 0.00384 0.00402 0.00384 -0.02395
|
||
|
71 5PZ 0.00670 0.00402 0.00384 -0.00384 0.04162
|
||
|
72 6D 0 0.00000 0.00104 0.00052 -0.00052 0.00236
|
||
|
73 6D+1 0.00161 0.00005 0.00142 0.00005 0.00028
|
||
|
74 6D-1 -0.00161 -0.00005 0.00005 0.00142 -0.00028
|
||
|
75 6D+2 0.00000 0.00000 0.00090 0.00090 0.00000
|
||
|
76 6D-2 -0.00161 0.00142 0.00005 -0.00005 0.00058
|
||
|
77 5 H 1S 0.07314 -0.09660 -0.09660 0.09660 0.03681
|
||
|
78 2S 0.12021 -0.15466 -0.15466 0.15466 0.12298
|
||
|
79 3S 0.04463 -0.09837 -0.09837 0.09837 1.08550
|
||
|
80 4PX -0.00332 0.00303 0.00303 -0.00173 0.00685
|
||
|
81 4PY 0.00332 -0.00303 -0.00173 0.00303 -0.00685
|
||
|
82 4PZ 0.00332 -0.00173 -0.00303 0.00303 0.00077
|
||
|
83 5PX -0.00670 0.00384 0.00384 0.00402 -0.02395
|
||
|
84 5PY 0.00670 -0.00384 0.00402 0.00384 0.02395
|
||
|
85 5PZ 0.00670 0.00402 -0.00384 0.00384 0.04162
|
||
|
86 6D 0 0.00000 0.00104 -0.00052 0.00052 0.00236
|
||
|
87 6D+1 -0.00161 -0.00005 0.00142 0.00005 -0.00028
|
||
|
88 6D-1 0.00161 0.00005 0.00005 0.00142 0.00028
|
||
|
89 6D+2 0.00000 0.00000 -0.00090 -0.00090 0.00000
|
||
|
90 6D-2 -0.00161 0.00142 -0.00005 0.00005 0.00058
|
||
|
11 12 13 14 15
|
||
|
(T2)--V (T2)--V (A1)--V (T2)--V (T2)--V
|
||
|
Eigenvalues -- 0.15374 0.15374 0.17426 0.30543 0.30543
|
||
|
1 1 Si 1S 0.00000 0.00000 0.04389 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 -0.12846 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 0.52395 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 0.03862 0.00000 0.00000
|
||
|
5 5S 0.00000 0.00000 3.14602 0.00000 0.00000
|
||
|
6 6PX 0.00000 -0.07110 0.00000 0.08876 0.00000
|
||
|
7 6PY -0.07110 0.00000 0.00000 0.00000 0.08876
|
||
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.18212 0.00000 -0.79244 0.00000
|
||
|
10 7PY 0.18212 0.00000 0.00000 0.00000 -0.79244
|
||
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.02612 0.00000 0.00178 0.00000
|
||
|
13 8PY 0.02612 0.00000 0.00000 0.00000 0.00178
|
||
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PX 0.00000 2.03226 0.00000 -0.15874 0.00000
|
||
|
16 9PY 2.03226 0.00000 0.00000 0.00000 -0.15874
|
||
|
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 0.13727 0.00000 0.00000 0.00000 -0.28671
|
||
|
20 10D-1 0.00000 0.13727 0.00000 -0.28671 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 -0.08201 0.00000 0.00000 0.00000 -0.07242
|
||
|
25 11D-1 0.00000 -0.08201 0.00000 -0.07242 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 0.01636 0.00000 -0.00341 0.00000
|
||
|
30 12F-1 0.01636 0.00000 0.00000 0.00000 -0.00341
|
||
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12F-2 0.00000 0.00000 -0.02620 0.00000 0.00000
|
||
|
33 12F+3 0.00000 -0.02111 0.00000 0.00440 0.00000
|
||
|
34 12F-3 0.02111 0.00000 0.00000 0.00000 -0.00440
|
||
|
35 2 H 1S -0.03681 -0.03681 -0.03507 -0.01507 -0.01507
|
||
|
36 2S -0.12298 -0.12298 0.11780 -0.28764 -0.28764
|
||
|
37 3S -1.08550 -1.08550 -1.41001 1.06632 1.06632
|
||
|
38 4PX -0.00685 0.00077 -0.00870 0.00958 0.00687
|
||
|
39 4PY 0.00077 -0.00685 -0.00870 0.00687 0.00958
|
||
|
40 4PZ -0.00685 -0.00685 -0.00870 0.00687 0.00687
|
||
|
41 5PX 0.02395 0.04162 0.01971 -0.04700 -0.03235
|
||
|
42 5PY 0.04162 0.02395 0.01971 -0.03235 -0.04700
|
||
|
43 5PZ 0.02395 0.02395 0.01971 -0.03235 -0.03235
|
||
|
44 6D 0 0.00118 0.00118 0.00000 0.00006 0.00006
|
||
|
45 6D+1 0.00058 -0.00028 -0.00075 0.00474 0.00590
|
||
|
46 6D-1 -0.00028 0.00058 -0.00075 0.00590 0.00474
|
||
|
47 6D+2 0.00205 -0.00205 0.00000 -0.00010 0.00010
|
||
|
48 6D-2 -0.00028 -0.00028 -0.00075 0.00474 0.00474
|
||
|
49 3 H 1S 0.03681 0.03681 -0.03507 0.01507 0.01507
|
||
|
50 2S 0.12298 0.12298 0.11780 0.28764 0.28764
|
||
|
51 3S 1.08550 1.08550 -1.41001 -1.06632 -1.06632
|
||
|
52 4PX -0.00685 0.00077 0.00870 0.00958 0.00687
|
||
|
53 4PY 0.00077 -0.00685 0.00870 0.00687 0.00958
|
||
|
54 4PZ 0.00685 0.00685 -0.00870 -0.00687 -0.00687
|
||
|
55 5PX 0.02395 0.04162 -0.01971 -0.04700 -0.03235
|
||
|
56 5PY 0.04162 0.02395 -0.01971 -0.03235 -0.04700
|
||
|
57 5PZ -0.02395 -0.02395 0.01971 0.03235 0.03235
|
||
|
58 6D 0 -0.00118 -0.00118 0.00000 -0.00006 -0.00006
|
||
|
59 6D+1 0.00058 -0.00028 0.00075 0.00474 0.00590
|
||
|
60 6D-1 -0.00028 0.00058 0.00075 0.00590 0.00474
|
||
|
61 6D+2 -0.00205 0.00205 0.00000 0.00010 -0.00010
|
||
|
62 6D-2 0.00028 0.00028 -0.00075 -0.00474 -0.00474
|
||
|
63 4 H 1S -0.03681 0.03681 -0.03507 0.01507 -0.01507
|
||
|
64 2S -0.12298 0.12298 0.11780 0.28764 -0.28764
|
||
|
65 3S -1.08550 1.08550 -1.41001 -1.06632 1.06632
|
||
|
66 4PX 0.00685 0.00077 0.00870 0.00958 -0.00687
|
||
|
67 4PY 0.00077 0.00685 -0.00870 -0.00687 0.00958
|
||
|
68 4PZ 0.00685 -0.00685 0.00870 0.00687 -0.00687
|
||
|
69 5PX -0.02395 0.04162 -0.01971 -0.04700 0.03235
|
||
|
70 5PY 0.04162 -0.02395 0.01971 0.03235 -0.04700
|
||
|
71 5PZ -0.02395 0.02395 -0.01971 -0.03235 0.03235
|
||
|
72 6D 0 0.00118 -0.00118 0.00000 -0.00006 0.00006
|
||
|
73 6D+1 0.00058 0.00028 -0.00075 -0.00474 0.00590
|
||
|
74 6D-1 0.00028 0.00058 0.00075 0.00590 -0.00474
|
||
|
75 6D+2 0.00205 0.00205 0.00000 0.00010 0.00010
|
||
|
76 6D-2 0.00028 -0.00028 0.00075 0.00474 -0.00474
|
||
|
77 5 H 1S 0.03681 -0.03681 -0.03507 -0.01507 0.01507
|
||
|
78 2S 0.12298 -0.12298 0.11780 -0.28764 0.28764
|
||
|
79 3S 1.08550 -1.08550 -1.41001 1.06632 -1.06632
|
||
|
80 4PX 0.00685 0.00077 -0.00870 0.00958 -0.00687
|
||
|
81 4PY 0.00077 0.00685 0.00870 -0.00687 0.00958
|
||
|
82 4PZ -0.00685 0.00685 0.00870 -0.00687 0.00687
|
||
|
83 5PX -0.02395 0.04162 0.01971 -0.04700 0.03235
|
||
|
84 5PY 0.04162 -0.02395 -0.01971 0.03235 -0.04700
|
||
|
85 5PZ 0.02395 -0.02395 -0.01971 0.03235 -0.03235
|
||
|
86 6D 0 -0.00118 0.00118 0.00000 0.00006 -0.00006
|
||
|
87 6D+1 0.00058 0.00028 0.00075 -0.00474 0.00590
|
||
|
88 6D-1 0.00028 0.00058 -0.00075 0.00590 -0.00474
|
||
|
89 6D+2 -0.00205 -0.00205 0.00000 -0.00010 -0.00010
|
||
|
90 6D-2 -0.00028 0.00028 0.00075 -0.00474 0.00474
|
||
|
16 17 18 19 20
|
||
|
(T2)--V (E)--V (E)--V (A1)--V (T2)--V
|
||
|
Eigenvalues -- 0.30543 0.33266 0.33266 0.39716 0.44317
|
||
|
1 1 Si 1S 0.00000 0.00000 0.00000 -0.01587 0.00000
|
||
|
2 2S 0.00000 0.00000 0.00000 -0.13031 0.00000
|
||
|
3 3S 0.00000 0.00000 0.00000 -0.62718 0.00000
|
||
|
4 4S 0.00000 0.00000 0.00000 -0.37028 0.00000
|
||
|
5 5S 0.00000 0.00000 0.00000 5.85231 0.00000
|
||
|
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 0.08876 0.00000 0.00000 0.00000 0.14205
|
||
|
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 -0.79244 0.00000 0.00000 0.00000 -0.14147
|
||
|
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 0.00178 0.00000 0.00000 0.00000 -0.07190
|
||
|
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 -0.15874 0.00000 0.00000 0.00000 3.24995
|
||
|
18 10D 0 0.00000 0.96141 -0.09913 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 0.09913 0.96141 0.00000 0.00000
|
||
|
22 10D-2 -0.28671 0.00000 0.00000 0.00000 1.78742
|
||
|
23 11D 0 0.00000 0.05624 -0.00580 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 0.00580 0.05624 0.00000 0.00000
|
||
|
27 11D-2 -0.07242 0.00000 0.00000 0.00000 0.18078
|
||
|
28 12F 0 0.00557 0.00000 0.00000 0.00000 -0.21907
|
||
|
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 0.27442 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 -0.01507 0.00000 0.00000 -0.04069 0.05791
|
||
|
36 2S -0.28764 0.00000 0.00000 -0.72769 -0.35589
|
||
|
37 3S 1.06632 0.00000 0.00000 -1.18402 -1.90000
|
||
|
38 4PX 0.00687 -0.00304 0.00679 -0.00111 -0.00859
|
||
|
39 4PY 0.00687 -0.00436 -0.00603 -0.00111 -0.00859
|
||
|
40 4PZ 0.00958 0.00740 -0.00076 -0.00111 -0.01137
|
||
|
41 5PX -0.03235 0.00098 -0.00219 0.11198 0.15186
|
||
|
42 5PY -0.03235 0.00140 0.00194 0.11198 0.15186
|
||
|
43 5PZ -0.04700 -0.00238 0.00025 0.11198 0.17406
|
||
|
44 6D 0 -0.00011 0.00403 -0.00042 0.00000 -0.00766
|
||
|
45 6D+1 0.00474 0.00200 0.00276 -0.00830 -0.01060
|
||
|
46 6D-1 0.00474 0.00139 -0.00311 -0.00830 -0.01060
|
||
|
47 6D+2 0.00000 0.00042 0.00403 0.00000 0.00000
|
||
|
48 6D-2 0.00590 -0.00339 0.00035 -0.00830 -0.00250
|
||
|
49 3 H 1S -0.01507 0.00000 0.00000 -0.04069 0.05791
|
||
|
50 2S -0.28764 0.00000 0.00000 -0.72769 -0.35589
|
||
|
51 3S 1.06632 0.00000 0.00000 -1.18402 -1.90000
|
||
|
52 4PX -0.00687 0.00304 -0.00679 0.00111 0.00859
|
||
|
53 4PY -0.00687 0.00436 0.00603 0.00111 0.00859
|
||
|
54 4PZ 0.00958 0.00740 -0.00076 -0.00111 -0.01137
|
||
|
55 5PX 0.03235 -0.00098 0.00219 -0.11198 -0.15186
|
||
|
56 5PY 0.03235 -0.00140 -0.00194 -0.11198 -0.15186
|
||
|
57 5PZ -0.04700 -0.00238 0.00025 0.11198 0.17406
|
||
|
58 6D 0 -0.00011 0.00403 -0.00042 0.00000 -0.00766
|
||
|
59 6D+1 -0.00474 -0.00200 -0.00276 0.00830 0.01060
|
||
|
60 6D-1 -0.00474 -0.00139 0.00311 0.00830 0.01060
|
||
|
61 6D+2 0.00000 0.00042 0.00403 0.00000 0.00000
|
||
|
62 6D-2 0.00590 -0.00339 0.00035 -0.00830 -0.00250
|
||
|
63 4 H 1S 0.01507 0.00000 0.00000 -0.04069 -0.05791
|
||
|
64 2S 0.28764 0.00000 0.00000 -0.72769 0.35589
|
||
|
65 3S -1.06632 0.00000 0.00000 -1.18402 1.90000
|
||
|
66 4PX 0.00687 0.00304 -0.00679 0.00111 -0.00859
|
||
|
67 4PY -0.00687 -0.00436 -0.00603 -0.00111 0.00859
|
||
|
68 4PZ 0.00958 -0.00740 0.00076 0.00111 -0.01137
|
||
|
69 5PX -0.03235 -0.00098 0.00219 -0.11198 0.15186
|
||
|
70 5PY 0.03235 0.00140 0.00194 0.11198 -0.15186
|
||
|
71 5PZ -0.04700 0.00238 -0.00025 -0.11198 0.17406
|
||
|
72 6D 0 0.00011 0.00403 -0.00042 0.00000 0.00766
|
||
|
73 6D+1 -0.00474 0.00200 0.00276 -0.00830 0.01060
|
||
|
74 6D-1 0.00474 -0.00139 0.00311 0.00830 -0.01060
|
||
|
75 6D+2 0.00000 0.00042 0.00403 0.00000 0.00000
|
||
|
76 6D-2 0.00590 0.00339 -0.00035 0.00830 -0.00250
|
||
|
77 5 H 1S 0.01507 0.00000 0.00000 -0.04069 -0.05791
|
||
|
78 2S 0.28764 0.00000 0.00000 -0.72769 0.35589
|
||
|
79 3S -1.06632 0.00000 0.00000 -1.18402 1.90000
|
||
|
80 4PX -0.00687 -0.00304 0.00679 -0.00111 0.00859
|
||
|
81 4PY 0.00687 0.00436 0.00603 0.00111 -0.00859
|
||
|
82 4PZ 0.00958 -0.00740 0.00076 0.00111 -0.01137
|
||
|
83 5PX 0.03235 0.00098 -0.00219 0.11198 -0.15186
|
||
|
84 5PY -0.03235 -0.00140 -0.00194 -0.11198 0.15186
|
||
|
85 5PZ -0.04700 0.00238 -0.00025 -0.11198 0.17406
|
||
|
86 6D 0 0.00011 0.00403 -0.00042 0.00000 0.00766
|
||
|
87 6D+1 0.00474 -0.00200 -0.00276 0.00830 -0.01060
|
||
|
88 6D-1 -0.00474 0.00139 -0.00311 -0.00830 0.01060
|
||
|
89 6D+2 0.00000 0.00042 0.00403 0.00000 0.00000
|
||
|
90 6D-2 0.00590 0.00339 -0.00035 0.00830 -0.00250
|
||
|
21 22 23 24 25
|
||
|
(T2)--V (T2)--V (A1)--V (T2)--V (T2)--V
|
||
|
Eigenvalues -- 0.44317 0.44317 0.55461 0.73582 0.73582
|
||
|
1 1 Si 1S 0.00000 0.00000 -0.05857 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 0.13642 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 -0.85160 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 -0.50994 0.00000 0.00000
|
||
|
5 5S 0.00000 0.00000 6.97971 0.00000 0.00000
|
||
|
6 6PX 0.00000 0.14205 0.00000 0.00000 -0.10434
|
||
|
7 6PY 0.14205 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.00000 0.00000 -0.10434 0.00000
|
||
|
9 7PX 0.00000 -0.14147 0.00000 0.00000 1.04642
|
||
|
10 7PY -0.14147 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.00000 0.00000 1.04642 0.00000
|
||
|
12 8PX 0.00000 -0.07190 0.00000 0.00000 -0.00399
|
||
|
13 8PY -0.07190 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00000 0.00000 -0.00399 0.00000
|
||
|
15 9PX 0.00000 3.24995 0.00000 0.00000 0.69644
|
||
|
16 9PY 3.24995 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.00000 0.69644 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 10D+1 1.78742 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 1.78742 0.00000 0.00000 1.82644
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 1.82644 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.18078 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.18078 0.00000 0.00000 -0.05369
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 -0.05369 0.00000
|
||
|
28 12F 0 0.00000 0.00000 0.00000 -0.02385 0.00000
|
||
|
29 12F+1 0.00000 0.13415 0.00000 0.00000 0.01460
|
||
|
30 12F-1 0.13415 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 0.36408 0.00000 0.00000
|
||
|
33 12F+3 0.00000 -0.17319 0.00000 0.00000 -0.01885
|
||
|
34 12F-3 0.17319 0.00000 0.00000 0.00000 0.00000
|
||
|
35 2 H 1S 0.05791 0.05791 0.07917 -0.01797 -0.01797
|
||
|
36 2S -0.35589 -0.35589 0.21064 -1.11776 -1.11776
|
||
|
37 3S -1.90000 -1.90000 -2.18575 -0.08810 -0.08810
|
||
|
38 4PX -0.00859 -0.01137 -0.01211 0.00923 -0.00941
|
||
|
39 4PY -0.01137 -0.00859 -0.01211 0.00923 0.00923
|
||
|
40 4PZ -0.00859 -0.00859 -0.01211 -0.00941 0.00923
|
||
|
41 5PX 0.15186 0.17406 0.22153 -0.05143 0.14588
|
||
|
42 5PY 0.17406 0.15186 0.22153 -0.05143 -0.05143
|
||
|
43 5PZ 0.15186 0.15186 0.22153 0.14588 -0.05143
|
||
|
44 6D 0 0.00383 0.00383 0.00000 -0.00430 0.00215
|
||
|
45 6D+1 -0.00250 -0.01060 -0.00977 -0.00759 -0.00759
|
||
|
46 6D-1 -0.01060 -0.00250 -0.00977 -0.00759 0.00429
|
||
|
47 6D+2 0.00663 -0.00663 0.00000 0.00000 -0.00372
|
||
|
48 6D-2 -0.01060 -0.01060 -0.00977 0.00429 -0.00759
|
||
|
49 3 H 1S -0.05791 -0.05791 0.07917 -0.01797 0.01797
|
||
|
50 2S 0.35589 0.35589 0.21064 -1.11776 1.11776
|
||
|
51 3S 1.90000 1.90000 -2.18575 -0.08810 0.08810
|
||
|
52 4PX -0.00859 -0.01137 0.01211 -0.00923 -0.00941
|
||
|
53 4PY -0.01137 -0.00859 0.01211 -0.00923 0.00923
|
||
|
54 4PZ 0.00859 0.00859 -0.01211 -0.00941 -0.00923
|
||
|
55 5PX 0.15186 0.17406 -0.22153 0.05143 0.14588
|
||
|
56 5PY 0.17406 0.15186 -0.22153 0.05143 -0.05143
|
||
|
57 5PZ -0.15186 -0.15186 0.22153 0.14588 0.05143
|
||
|
58 6D 0 -0.00383 -0.00383 0.00000 -0.00430 -0.00215
|
||
|
59 6D+1 -0.00250 -0.01060 0.00977 0.00759 -0.00759
|
||
|
60 6D-1 -0.01060 -0.00250 0.00977 0.00759 0.00429
|
||
|
61 6D+2 -0.00663 0.00663 0.00000 0.00000 0.00372
|
||
|
62 6D-2 0.01060 0.01060 -0.00977 0.00429 0.00759
|
||
|
63 4 H 1S 0.05791 -0.05791 0.07917 0.01797 0.01797
|
||
|
64 2S -0.35589 0.35589 0.21064 1.11776 1.11776
|
||
|
65 3S -1.90000 1.90000 -2.18575 0.08810 0.08810
|
||
|
66 4PX 0.00859 -0.01137 0.01211 0.00923 -0.00941
|
||
|
67 4PY -0.01137 0.00859 -0.01211 -0.00923 -0.00923
|
||
|
68 4PZ 0.00859 -0.00859 0.01211 -0.00941 0.00923
|
||
|
69 5PX -0.15186 0.17406 -0.22153 -0.05143 0.14588
|
||
|
70 5PY 0.17406 -0.15186 0.22153 0.05143 0.05143
|
||
|
71 5PZ -0.15186 0.15186 -0.22153 0.14588 -0.05143
|
||
|
72 6D 0 0.00383 -0.00383 0.00000 0.00430 -0.00215
|
||
|
73 6D+1 -0.00250 0.01060 -0.00977 0.00759 0.00759
|
||
|
74 6D-1 0.01060 -0.00250 0.00977 -0.00759 0.00429
|
||
|
75 6D+2 0.00663 0.00663 0.00000 0.00000 0.00372
|
||
|
76 6D-2 0.01060 -0.01060 0.00977 0.00429 -0.00759
|
||
|
77 5 H 1S -0.05791 0.05791 0.07917 0.01797 -0.01797
|
||
|
78 2S 0.35589 -0.35589 0.21064 1.11776 -1.11776
|
||
|
79 3S 1.90000 -1.90000 -2.18575 0.08810 -0.08810
|
||
|
80 4PX 0.00859 -0.01137 -0.01211 -0.00923 -0.00941
|
||
|
81 4PY -0.01137 0.00859 0.01211 0.00923 -0.00923
|
||
|
82 4PZ -0.00859 0.00859 0.01211 -0.00941 -0.00923
|
||
|
83 5PX -0.15186 0.17406 0.22153 0.05143 0.14588
|
||
|
84 5PY 0.17406 -0.15186 -0.22153 -0.05143 0.05143
|
||
|
85 5PZ 0.15186 -0.15186 -0.22153 0.14588 0.05143
|
||
|
86 6D 0 -0.00383 0.00383 0.00000 0.00430 0.00215
|
||
|
87 6D+1 -0.00250 0.01060 0.00977 -0.00759 0.00759
|
||
|
88 6D-1 0.01060 -0.00250 -0.00977 0.00759 0.00429
|
||
|
89 6D+2 -0.00663 -0.00663 0.00000 0.00000 -0.00372
|
||
|
90 6D-2 -0.01060 0.01060 0.00977 0.00429 0.00759
|
||
|
26 27 28 29 30
|
||
|
(T2)--V (T1)--V (T1)--V (T1)--V (T2)--V
|
||
|
Eigenvalues -- 0.73582 0.84700 0.84700 0.84700 1.02322
|
||
|
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 0.00000 0.00000 0.00000 0.00000 0.09776
|
||
|
7 6PY -0.10434 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 0.61699
|
||
|
10 7PY 1.04642 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 -0.10116
|
||
|
13 8PY -0.00399 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 0.46242
|
||
|
16 9PY 0.69644 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 1.82644 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 1.27181
|
||
|
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 -0.05369 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 -0.21219
|
||
|
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 -0.07550 0.00000 0.00000 0.03678
|
||
|
30 12F-1 0.01460 0.00000 -0.07550 0.00000 0.00000
|
||
|
31 12F+2 0.00000 0.00000 0.00000 0.09550 0.00000
|
||
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 12F+3 0.00000 -0.05848 0.00000 0.00000 -0.04748
|
||
|
34 12F-3 0.01885 0.00000 0.05848 0.00000 0.00000
|
||
|
35 2 H 1S -0.01797 0.00000 0.00000 0.00000 0.01866
|
||
|
36 2S -1.11776 0.00000 0.00000 0.00000 -0.24619
|
||
|
37 3S -0.08810 0.00000 0.00000 0.00000 -0.72842
|
||
|
38 4PX 0.00923 0.00000 -0.02955 -0.02955 -0.04579
|
||
|
39 4PY -0.00941 -0.02955 0.00000 0.02955 0.00166
|
||
|
40 4PZ 0.00923 0.02955 0.02955 0.00000 0.00166
|
||
|
41 5PX -0.05143 0.00000 0.36245 0.36245 0.71913
|
||
|
42 5PY 0.14588 0.36245 0.00000 -0.36245 0.07016
|
||
|
43 5PZ -0.05143 -0.36245 -0.36245 0.00000 0.07016
|
||
|
44 6D 0 0.00215 0.00090 0.00090 0.00000 0.00101
|
||
|
45 6D+1 0.00429 -0.00225 0.00000 0.00225 -0.00939
|
||
|
46 6D-1 -0.00759 0.00000 -0.00225 -0.00225 -0.00190
|
||
|
47 6D+2 0.00372 0.00052 -0.00052 -0.00103 -0.00175
|
||
|
48 6D-2 -0.00759 0.00225 0.00225 0.00000 -0.00939
|
||
|
49 3 H 1S 0.01797 0.00000 0.00000 0.00000 -0.01866
|
||
|
50 2S 1.11776 0.00000 0.00000 0.00000 0.24619
|
||
|
51 3S 0.08810 0.00000 0.00000 0.00000 0.72842
|
||
|
52 4PX 0.00923 0.00000 -0.02955 0.02955 -0.04579
|
||
|
53 4PY -0.00941 -0.02955 0.00000 -0.02955 0.00166
|
||
|
54 4PZ -0.00923 -0.02955 -0.02955 0.00000 -0.00166
|
||
|
55 5PX -0.05143 0.00000 0.36245 -0.36245 0.71913
|
||
|
56 5PY 0.14588 0.36245 0.00000 0.36245 0.07016
|
||
|
57 5PZ 0.05143 0.36245 0.36245 0.00000 -0.07016
|
||
|
58 6D 0 -0.00215 -0.00090 -0.00090 0.00000 -0.00101
|
||
|
59 6D+1 0.00429 -0.00225 0.00000 -0.00225 -0.00939
|
||
|
60 6D-1 -0.00759 0.00000 -0.00225 0.00225 -0.00190
|
||
|
61 6D+2 -0.00372 -0.00052 0.00052 -0.00103 0.00175
|
||
|
62 6D-2 0.00759 -0.00225 -0.00225 0.00000 0.00939
|
||
|
63 4 H 1S -0.01797 0.00000 0.00000 0.00000 -0.01866
|
||
|
64 2S -1.11776 0.00000 0.00000 0.00000 0.24619
|
||
|
65 3S -0.08810 0.00000 0.00000 0.00000 0.72842
|
||
|
66 4PX -0.00923 0.00000 0.02955 -0.02955 -0.04579
|
||
|
67 4PY -0.00941 0.02955 0.00000 -0.02955 -0.00166
|
||
|
68 4PZ -0.00923 0.02955 -0.02955 0.00000 0.00166
|
||
|
69 5PX 0.05143 0.00000 -0.36245 0.36245 0.71913
|
||
|
70 5PY 0.14588 -0.36245 0.00000 0.36245 -0.07016
|
||
|
71 5PZ 0.05143 -0.36245 0.36245 0.00000 0.07016
|
||
|
72 6D 0 0.00215 -0.00090 0.00090 0.00000 -0.00101
|
||
|
73 6D+1 0.00429 0.00225 0.00000 -0.00225 0.00939
|
||
|
74 6D-1 0.00759 0.00000 0.00225 -0.00225 -0.00190
|
||
|
75 6D+2 0.00372 -0.00052 -0.00052 0.00103 0.00175
|
||
|
76 6D-2 0.00759 0.00225 -0.00225 0.00000 -0.00939
|
||
|
77 5 H 1S 0.01797 0.00000 0.00000 0.00000 0.01866
|
||
|
78 2S 1.11776 0.00000 0.00000 0.00000 -0.24619
|
||
|
79 3S 0.08810 0.00000 0.00000 0.00000 -0.72842
|
||
|
80 4PX -0.00923 0.00000 0.02955 0.02955 -0.04579
|
||
|
81 4PY -0.00941 0.02955 0.00000 0.02955 -0.00166
|
||
|
82 4PZ 0.00923 -0.02955 0.02955 0.00000 -0.00166
|
||
|
83 5PX 0.05143 0.00000 -0.36245 -0.36245 0.71913
|
||
|
84 5PY 0.14588 -0.36245 0.00000 -0.36245 -0.07016
|
||
|
85 5PZ -0.05143 0.36245 -0.36245 0.00000 -0.07016
|
||
|
86 6D 0 -0.00215 0.00090 -0.00090 0.00000 0.00101
|
||
|
87 6D+1 0.00429 0.00225 0.00000 0.00225 0.00939
|
||
|
88 6D-1 0.00759 0.00000 0.00225 0.00225 -0.00190
|
||
|
89 6D+2 -0.00372 0.00052 0.00052 0.00103 -0.00175
|
||
|
90 6D-2 -0.00759 -0.00225 0.00225 0.00000 0.00939
|
||
|
31 32 33 34 35
|
||
|
(T2)--V (T2)--V (E)--V (E)--V (T2)--V
|
||
|
Eigenvalues -- 1.02322 1.02322 1.15072 1.15072 1.19573
|
||
|
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 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.09776 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.09776 0.00000 0.00000 -0.02412
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.61699 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.61699 0.00000 0.00000 1.64646
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY -0.10116 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00000 -0.10116 0.00000 0.00000 -0.04180
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.46242 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.46242 0.00000 0.00000 1.87209
|
||
|
18 10D 0 0.00000 0.00000 1.36173 -0.03059 0.00000
|
||
|
19 10D+1 1.27181 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 0.03059 1.36173 0.00000
|
||
|
22 10D-2 0.00000 1.27181 0.00000 0.00000 1.68514
|
||
|
23 11D 0 0.00000 0.00000 -1.08055 0.02427 0.00000
|
||
|
24 11D+1 -0.21219 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 -0.02427 -1.08055 0.00000
|
||
|
27 11D-2 0.00000 -0.21219 0.00000 0.00000 -0.57786
|
||
|
28 12F 0 0.00000 -0.06006 0.00000 0.00000 -0.49221
|
||
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12F-1 0.03678 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 0.04748 0.00000 0.00000 0.00000 0.00000
|
||
|
35 2 H 1S 0.01866 0.01866 0.00000 0.00000 -0.00980
|
||
|
36 2S -0.24619 -0.24619 0.00000 0.00000 -0.75290
|
||
|
37 3S -0.72842 -0.72842 0.00000 0.00000 -1.22164
|
||
|
38 4PX 0.00166 0.00166 -0.00658 0.01201 -0.02553
|
||
|
39 4PY -0.04579 0.00166 -0.00711 -0.01170 -0.02553
|
||
|
40 4PZ 0.00166 -0.04579 0.01368 -0.00031 0.00842
|
||
|
41 5PX 0.07016 0.07016 0.15787 -0.28821 0.45926
|
||
|
42 5PY 0.71913 0.07016 0.17066 0.28083 0.45926
|
||
|
43 5PZ 0.07016 0.71913 -0.32853 0.00738 0.10367
|
||
|
44 6D 0 0.00101 -0.00202 0.01716 -0.00039 -0.01968
|
||
|
45 6D+1 -0.00190 -0.00939 0.00539 0.00886 -0.01244
|
||
|
46 6D-1 -0.00939 -0.00939 0.00498 -0.00910 -0.01244
|
||
|
47 6D+2 0.00175 0.00000 0.00039 0.01716 0.00000
|
||
|
48 6D-2 -0.00939 -0.00190 -0.01037 0.00023 0.00026
|
||
|
49 3 H 1S -0.01866 0.01866 0.00000 0.00000 -0.00980
|
||
|
50 2S 0.24619 -0.24619 0.00000 0.00000 -0.75290
|
||
|
51 3S 0.72842 -0.72842 0.00000 0.00000 -1.22164
|
||
|
52 4PX 0.00166 -0.00166 0.00658 -0.01201 0.02553
|
||
|
53 4PY -0.04579 -0.00166 0.00711 0.01170 0.02553
|
||
|
54 4PZ -0.00166 -0.04579 0.01368 -0.00031 0.00842
|
||
|
55 5PX 0.07016 -0.07016 -0.15787 0.28821 -0.45926
|
||
|
56 5PY 0.71913 -0.07016 -0.17066 -0.28083 -0.45926
|
||
|
57 5PZ -0.07016 0.71913 -0.32853 0.00738 0.10367
|
||
|
58 6D 0 -0.00101 -0.00202 0.01716 -0.00039 -0.01968
|
||
|
59 6D+1 -0.00190 0.00939 -0.00539 -0.00886 0.01244
|
||
|
60 6D-1 -0.00939 0.00939 -0.00498 0.00910 0.01244
|
||
|
61 6D+2 -0.00175 0.00000 0.00039 0.01716 0.00000
|
||
|
62 6D-2 0.00939 -0.00190 -0.01037 0.00023 0.00026
|
||
|
63 4 H 1S 0.01866 -0.01866 0.00000 0.00000 0.00980
|
||
|
64 2S -0.24619 0.24619 0.00000 0.00000 0.75290
|
||
|
65 3S -0.72842 0.72842 0.00000 0.00000 1.22164
|
||
|
66 4PX -0.00166 0.00166 0.00658 -0.01201 -0.02553
|
||
|
67 4PY -0.04579 -0.00166 -0.00711 -0.01170 0.02553
|
||
|
68 4PZ -0.00166 -0.04579 -0.01368 0.00031 0.00842
|
||
|
69 5PX -0.07016 0.07016 -0.15787 0.28821 0.45926
|
||
|
70 5PY 0.71913 -0.07016 0.17066 0.28083 -0.45926
|
||
|
71 5PZ -0.07016 0.71913 0.32853 -0.00738 0.10367
|
||
|
72 6D 0 0.00101 0.00202 0.01716 -0.00039 0.01968
|
||
|
73 6D+1 -0.00190 0.00939 0.00539 0.00886 0.01244
|
||
|
74 6D-1 0.00939 -0.00939 -0.00498 0.00910 -0.01244
|
||
|
75 6D+2 0.00175 0.00000 0.00039 0.01716 0.00000
|
||
|
76 6D-2 0.00939 -0.00190 0.01037 -0.00023 0.00026
|
||
|
77 5 H 1S -0.01866 -0.01866 0.00000 0.00000 0.00980
|
||
|
78 2S 0.24619 0.24619 0.00000 0.00000 0.75290
|
||
|
79 3S 0.72842 0.72842 0.00000 0.00000 1.22164
|
||
|
80 4PX -0.00166 -0.00166 -0.00658 0.01201 0.02553
|
||
|
81 4PY -0.04579 0.00166 0.00711 0.01170 -0.02553
|
||
|
82 4PZ 0.00166 -0.04579 -0.01368 0.00031 0.00842
|
||
|
83 5PX -0.07016 -0.07016 0.15787 -0.28821 -0.45926
|
||
|
84 5PY 0.71913 0.07016 -0.17066 -0.28083 0.45926
|
||
|
85 5PZ 0.07016 0.71913 0.32853 -0.00738 0.10367
|
||
|
86 6D 0 -0.00101 0.00202 0.01716 -0.00039 0.01968
|
||
|
87 6D+1 -0.00190 -0.00939 -0.00539 -0.00886 -0.01244
|
||
|
88 6D-1 0.00939 0.00939 0.00498 -0.00910 0.01244
|
||
|
89 6D+2 -0.00175 0.00000 0.00039 0.01716 0.00000
|
||
|
90 6D-2 -0.00939 -0.00190 0.01037 -0.00023 0.00026
|
||
|
36 37 38 39 40
|
||
|
(T2)--V (T2)--V (E)--V (E)--V (A1)--V
|
||
|
Eigenvalues -- 1.19573 1.19573 1.35694 1.35694 1.38746
|
||
|
1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 -0.00408
|
||
|
2 2S 0.00000 0.00000 0.00000 0.00000 -0.18538
|
||
|
3 3S 0.00000 0.00000 0.00000 0.00000 -0.49644
|
||
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.01684
|
||
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.33221
|
||
|
6 6PX -0.02412 0.00000 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 -0.02412 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PX 1.64646 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 1.64646 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PX -0.04180 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 -0.04180 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PX 1.87209 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 1.87209 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 0.96349 -0.00286 0.00000
|
||
|
19 10D+1 0.00000 1.68514 0.00000 0.00000 0.00000
|
||
|
20 10D-1 1.68514 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00286 0.96349 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.57404 -0.00170 0.00000
|
||
|
24 11D+1 0.00000 -0.57786 0.00000 0.00000 0.00000
|
||
|
25 11D-1 -0.57786 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00170 0.57404 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 0.30142 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12F-1 0.00000 0.30142 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 1.10395
|
||
|
33 12F+3 -0.38913 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.38913 0.00000 0.00000 0.00000
|
||
|
35 2 H 1S -0.00980 -0.00980 0.00000 0.00000 0.12923
|
||
|
36 2S -0.75290 -0.75290 0.00000 0.00000 -0.68832
|
||
|
37 3S -1.22164 -1.22164 0.00000 0.00000 0.32043
|
||
|
38 4PX 0.00842 -0.02553 -0.02528 0.04408 0.02985
|
||
|
39 4PY -0.02553 0.00842 -0.02554 -0.04393 0.02985
|
||
|
40 4PZ -0.02553 -0.02553 0.05081 -0.00015 0.02985
|
||
|
41 5PX 0.10367 0.45926 0.32976 -0.57510 -0.17100
|
||
|
42 5PY 0.45926 0.10367 0.33317 0.57314 -0.17100
|
||
|
43 5PZ 0.45926 0.45926 -0.66294 0.00197 -0.17100
|
||
|
44 6D 0 0.00984 0.00984 -0.00125 0.00000 0.00000
|
||
|
45 6D+1 -0.01244 0.00026 -0.00865 -0.01488 -0.01247
|
||
|
46 6D-1 0.00026 -0.01244 -0.00856 0.01493 -0.01247
|
||
|
47 6D+2 -0.01704 0.01704 0.00000 -0.00125 0.00000
|
||
|
48 6D-2 -0.01244 -0.01244 0.01721 -0.00005 -0.01247
|
||
|
49 3 H 1S 0.00980 0.00980 0.00000 0.00000 0.12923
|
||
|
50 2S 0.75290 0.75290 0.00000 0.00000 -0.68832
|
||
|
51 3S 1.22164 1.22164 0.00000 0.00000 0.32043
|
||
|
52 4PX 0.00842 -0.02553 0.02528 -0.04408 -0.02985
|
||
|
53 4PY -0.02553 0.00842 0.02554 0.04393 -0.02985
|
||
|
54 4PZ 0.02553 0.02553 0.05081 -0.00015 0.02985
|
||
|
55 5PX 0.10367 0.45926 -0.32976 0.57510 0.17100
|
||
|
56 5PY 0.45926 0.10367 -0.33317 -0.57314 0.17100
|
||
|
57 5PZ -0.45926 -0.45926 -0.66294 0.00197 -0.17100
|
||
|
58 6D 0 -0.00984 -0.00984 -0.00125 0.00000 0.00000
|
||
|
59 6D+1 -0.01244 0.00026 0.00865 0.01488 0.01247
|
||
|
60 6D-1 0.00026 -0.01244 0.00856 -0.01493 0.01247
|
||
|
61 6D+2 0.01704 -0.01704 0.00000 -0.00125 0.00000
|
||
|
62 6D-2 0.01244 0.01244 0.01721 -0.00005 -0.01247
|
||
|
63 4 H 1S 0.00980 -0.00980 0.00000 0.00000 0.12923
|
||
|
64 2S 0.75290 -0.75290 0.00000 0.00000 -0.68832
|
||
|
65 3S 1.22164 -1.22164 0.00000 0.00000 0.32043
|
||
|
66 4PX 0.00842 0.02553 0.02528 -0.04408 -0.02985
|
||
|
67 4PY 0.02553 0.00842 -0.02554 -0.04393 0.02985
|
||
|
68 4PZ -0.02553 0.02553 -0.05081 0.00015 -0.02985
|
||
|
69 5PX 0.10367 -0.45926 -0.32976 0.57510 0.17100
|
||
|
70 5PY -0.45926 0.10367 0.33317 0.57314 -0.17100
|
||
|
71 5PZ 0.45926 -0.45926 0.66294 -0.00197 0.17100
|
||
|
72 6D 0 -0.00984 0.00984 -0.00125 0.00000 0.00000
|
||
|
73 6D+1 0.01244 0.00026 -0.00865 -0.01488 -0.01247
|
||
|
74 6D-1 0.00026 0.01244 0.00856 -0.01493 0.01247
|
||
|
75 6D+2 0.01704 0.01704 0.00000 -0.00125 0.00000
|
||
|
76 6D-2 -0.01244 0.01244 -0.01721 0.00005 0.01247
|
||
|
77 5 H 1S -0.00980 0.00980 0.00000 0.00000 0.12923
|
||
|
78 2S -0.75290 0.75290 0.00000 0.00000 -0.68832
|
||
|
79 3S -1.22164 1.22164 0.00000 0.00000 0.32043
|
||
|
80 4PX 0.00842 0.02553 -0.02528 0.04408 0.02985
|
||
|
81 4PY 0.02553 0.00842 0.02554 0.04393 -0.02985
|
||
|
82 4PZ 0.02553 -0.02553 -0.05081 0.00015 -0.02985
|
||
|
83 5PX 0.10367 -0.45926 0.32976 -0.57510 -0.17100
|
||
|
84 5PY -0.45926 0.10367 -0.33317 -0.57314 0.17100
|
||
|
85 5PZ -0.45926 0.45926 0.66294 -0.00197 0.17100
|
||
|
86 6D 0 0.00984 -0.00984 -0.00125 0.00000 0.00000
|
||
|
87 6D+1 0.01244 0.00026 0.00865 0.01488 0.01247
|
||
|
88 6D-1 0.00026 0.01244 -0.00856 0.01493 -0.01247
|
||
|
89 6D+2 -0.01704 -0.01704 0.00000 -0.00125 0.00000
|
||
|
90 6D-2 0.01244 -0.01244 -0.01721 0.00005 0.01247
|
||
|
41 42 43 44 45
|
||
|
(T2)--V (T2)--V (T2)--V (T1)--V (T1)--V
|
||
|
Eigenvalues -- 1.56938 1.56938 1.56938 1.58231 1.58231
|
||
|
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 0.00000 -0.02457 0.00000 0.00000 0.00000
|
||
|
7 6PY -0.02457 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.00000 -0.02457 0.00000 0.00000
|
||
|
9 7PX 0.00000 -0.22449 0.00000 0.00000 0.00000
|
||
|
10 7PY -0.22449 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.00000 -0.22449 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.03323 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.03323 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00000 0.03323 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.53229 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.53229 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.53229 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 10D+1 1.57378 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 1.57378 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 1.57378 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 -0.35054 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 -0.35054 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 -0.35054 0.00000 0.00000
|
||
|
28 12F 0 0.00000 0.00000 -1.21888 0.00000 0.00000
|
||
|
29 12F+1 0.00000 0.74641 0.00000 0.00000 1.17669
|
||
|
30 12F-1 0.74641 0.00000 0.00000 1.17669 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 -0.96361 0.00000 0.00000 0.91146
|
||
|
34 12F-3 0.96361 0.00000 0.00000 -0.91146 0.00000
|
||
|
35 2 H 1S 0.09164 0.09164 0.09164 0.00000 0.00000
|
||
|
36 2S -0.75320 -0.75320 -0.75320 0.00000 0.00000
|
||
|
37 3S -0.03534 -0.03534 -0.03534 0.00000 0.00000
|
||
|
38 4PX 0.03235 -0.01055 0.03235 -0.03714 0.00000
|
||
|
39 4PY -0.01055 0.03235 0.03235 0.00000 -0.03714
|
||
|
40 4PZ 0.03235 0.03235 -0.01055 0.03714 0.03714
|
||
|
41 5PX -0.34763 0.32256 -0.34763 0.44781 0.00000
|
||
|
42 5PY 0.32256 -0.34763 -0.34763 0.00000 0.44781
|
||
|
43 5PZ -0.34763 -0.34763 0.32256 -0.44781 -0.44781
|
||
|
44 6D 0 0.00985 0.00985 -0.01970 0.01418 0.01418
|
||
|
45 6D+1 -0.00712 -0.00176 -0.00176 0.00000 0.02692
|
||
|
46 6D-1 -0.00176 -0.00712 -0.00176 0.02692 0.00000
|
||
|
47 6D+2 0.01706 -0.01706 0.00000 -0.00819 0.00819
|
||
|
48 6D-2 -0.00176 -0.00176 -0.00712 -0.02692 -0.02692
|
||
|
49 3 H 1S -0.09164 -0.09164 0.09164 0.00000 0.00000
|
||
|
50 2S 0.75320 0.75320 -0.75320 0.00000 0.00000
|
||
|
51 3S 0.03534 0.03534 -0.03534 0.00000 0.00000
|
||
|
52 4PX 0.03235 -0.01055 -0.03235 -0.03714 0.00000
|
||
|
53 4PY -0.01055 0.03235 -0.03235 0.00000 -0.03714
|
||
|
54 4PZ -0.03235 -0.03235 -0.01055 -0.03714 -0.03714
|
||
|
55 5PX -0.34763 0.32256 0.34763 0.44781 0.00000
|
||
|
56 5PY 0.32256 -0.34763 0.34763 0.00000 0.44781
|
||
|
57 5PZ 0.34763 0.34763 0.32256 0.44781 0.44781
|
||
|
58 6D 0 -0.00985 -0.00985 -0.01970 -0.01418 -0.01418
|
||
|
59 6D+1 -0.00712 -0.00176 0.00176 0.00000 0.02692
|
||
|
60 6D-1 -0.00176 -0.00712 0.00176 0.02692 0.00000
|
||
|
61 6D+2 -0.01706 0.01706 0.00000 0.00819 -0.00819
|
||
|
62 6D-2 0.00176 0.00176 -0.00712 0.02692 0.02692
|
||
|
63 4 H 1S 0.09164 -0.09164 -0.09164 0.00000 0.00000
|
||
|
64 2S -0.75320 0.75320 0.75320 0.00000 0.00000
|
||
|
65 3S -0.03534 0.03534 0.03534 0.00000 0.00000
|
||
|
66 4PX -0.03235 -0.01055 0.03235 0.03714 0.00000
|
||
|
67 4PY -0.01055 -0.03235 -0.03235 0.00000 0.03714
|
||
|
68 4PZ -0.03235 0.03235 -0.01055 -0.03714 0.03714
|
||
|
69 5PX 0.34763 0.32256 -0.34763 -0.44781 0.00000
|
||
|
70 5PY 0.32256 0.34763 0.34763 0.00000 -0.44781
|
||
|
71 5PZ 0.34763 -0.34763 0.32256 0.44781 -0.44781
|
||
|
72 6D 0 0.00985 -0.00985 0.01970 0.01418 -0.01418
|
||
|
73 6D+1 -0.00712 0.00176 0.00176 0.00000 -0.02692
|
||
|
74 6D-1 0.00176 -0.00712 -0.00176 -0.02692 0.00000
|
||
|
75 6D+2 0.01706 0.01706 0.00000 -0.00819 -0.00819
|
||
|
76 6D-2 0.00176 -0.00176 -0.00712 0.02692 -0.02692
|
||
|
77 5 H 1S -0.09164 0.09164 -0.09164 0.00000 0.00000
|
||
|
78 2S 0.75320 -0.75320 0.75320 0.00000 0.00000
|
||
|
79 3S 0.03534 -0.03534 0.03534 0.00000 0.00000
|
||
|
80 4PX -0.03235 -0.01055 -0.03235 0.03714 0.00000
|
||
|
81 4PY -0.01055 -0.03235 0.03235 0.00000 0.03714
|
||
|
82 4PZ 0.03235 -0.03235 -0.01055 0.03714 -0.03714
|
||
|
83 5PX 0.34763 0.32256 0.34763 -0.44781 0.00000
|
||
|
84 5PY 0.32256 0.34763 -0.34763 0.00000 -0.44781
|
||
|
85 5PZ -0.34763 0.34763 0.32256 -0.44781 0.44781
|
||
|
86 6D 0 -0.00985 0.00985 0.01970 -0.01418 0.01418
|
||
|
87 6D+1 -0.00712 0.00176 -0.00176 0.00000 -0.02692
|
||
|
88 6D-1 0.00176 -0.00712 0.00176 -0.02692 0.00000
|
||
|
89 6D+2 -0.01706 -0.01706 0.00000 0.00819 0.00819
|
||
|
90 6D-2 -0.00176 0.00176 -0.00712 -0.02692 0.02692
|
||
|
46 47 48 49 50
|
||
|
(T1)--V (A1)--V (T2)--V (T2)--V (T2)--V
|
||
|
Eigenvalues -- 1.58231 1.59970 1.81749 1.81749 1.81749
|
||
|
1 1 Si 1S 0.00000 0.10395 0.00000 0.00000 0.00000
|
||
|
2 2S 0.00000 -0.17295 0.00000 0.00000 0.00000
|
||
|
3 3S 0.00000 2.16220 0.00000 0.00000 0.00000
|
||
|
4 4S 0.00000 0.70035 0.00000 0.00000 0.00000
|
||
|
5 5S 0.00000 5.27635 0.00000 0.00000 0.00000
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000 -0.18896
|
||
|
7 6PY 0.00000 0.00000 0.00000 -0.18896 0.00000
|
||
|
8 6PZ 0.00000 0.00000 -0.18896 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 2.53967
|
||
|
10 7PY 0.00000 0.00000 0.00000 2.53967 0.00000
|
||
|
11 7PZ 0.00000 0.00000 2.53967 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.31725
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.31725 0.00000
|
||
|
14 8PZ 0.00000 0.00000 0.31725 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 1.11208
|
||
|
16 9PY 0.00000 0.00000 0.00000 1.11208 0.00000
|
||
|
17 9PZ 0.00000 0.00000 1.11208 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 1.41545 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 1.41545
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 1.41545 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 1.45504 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 1.45504
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 1.45504 0.00000 0.00000
|
||
|
28 12F 0 0.00000 0.00000 -0.96339 0.00000 0.00000
|
||
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.58995
|
||
|
30 12F-1 0.00000 0.00000 0.00000 0.58995 0.00000
|
||
|
31 12F+2 1.48841 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12F-2 0.00000 1.47186 0.00000 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 -0.76162
|
||
|
34 12F-3 0.00000 0.00000 0.00000 0.76162 0.00000
|
||
|
35 2 H 1S 0.00000 -0.02194 -0.04556 -0.04556 -0.04556
|
||
|
36 2S 0.00000 -1.43812 -1.50091 -1.50091 -1.50091
|
||
|
37 3S 0.00000 -1.39578 -0.81360 -0.81360 -0.81360
|
||
|
38 4PX 0.03714 -0.03260 -0.04518 -0.04518 -0.06989
|
||
|
39 4PY -0.03714 -0.03260 -0.04518 -0.06989 -0.04518
|
||
|
40 4PZ 0.00000 -0.03260 -0.06989 -0.04518 -0.04518
|
||
|
41 5PX -0.44781 0.74102 0.60935 0.60935 0.87626
|
||
|
42 5PY 0.44781 0.74102 0.60935 0.87626 0.60935
|
||
|
43 5PZ 0.00000 0.74102 0.87626 0.60935 0.60935
|
||
|
44 6D 0 0.00000 0.00000 -0.00570 0.00285 0.00285
|
||
|
45 6D+1 0.02692 -0.01323 -0.01089 -0.00510 -0.01089
|
||
|
46 6D-1 -0.02692 -0.01323 -0.01089 -0.01089 -0.00510
|
||
|
47 6D+2 0.01637 0.00000 0.00000 0.00494 -0.00494
|
||
|
48 6D-2 0.00000 -0.01323 -0.00510 -0.01089 -0.01089
|
||
|
49 3 H 1S 0.00000 -0.02194 -0.04556 0.04556 0.04556
|
||
|
50 2S 0.00000 -1.43812 -1.50091 1.50091 1.50091
|
||
|
51 3S 0.00000 -1.39578 -0.81360 0.81360 0.81360
|
||
|
52 4PX -0.03714 0.03260 0.04518 -0.04518 -0.06989
|
||
|
53 4PY 0.03714 0.03260 0.04518 -0.06989 -0.04518
|
||
|
54 4PZ 0.00000 -0.03260 -0.06989 0.04518 0.04518
|
||
|
55 5PX 0.44781 -0.74102 -0.60935 0.60935 0.87626
|
||
|
56 5PY -0.44781 -0.74102 -0.60935 0.87626 0.60935
|
||
|
57 5PZ 0.00000 0.74102 0.87626 -0.60935 -0.60935
|
||
|
58 6D 0 0.00000 0.00000 -0.00570 -0.00285 -0.00285
|
||
|
59 6D+1 -0.02692 0.01323 0.01089 -0.00510 -0.01089
|
||
|
60 6D-1 0.02692 0.01323 0.01089 -0.01089 -0.00510
|
||
|
61 6D+2 0.01637 0.00000 0.00000 -0.00494 0.00494
|
||
|
62 6D-2 0.00000 -0.01323 -0.00510 0.01089 0.01089
|
||
|
63 4 H 1S 0.00000 -0.02194 0.04556 -0.04556 0.04556
|
||
|
64 2S 0.00000 -1.43812 1.50091 -1.50091 1.50091
|
||
|
65 3S 0.00000 -1.39578 0.81360 -0.81360 0.81360
|
||
|
66 4PX 0.03714 0.03260 -0.04518 0.04518 -0.06989
|
||
|
67 4PY 0.03714 -0.03260 0.04518 -0.06989 0.04518
|
||
|
68 4PZ 0.00000 0.03260 -0.06989 0.04518 -0.04518
|
||
|
69 5PX -0.44781 -0.74102 0.60935 -0.60935 0.87626
|
||
|
70 5PY -0.44781 0.74102 -0.60935 0.87626 -0.60935
|
||
|
71 5PZ 0.00000 -0.74102 0.87626 -0.60935 0.60935
|
||
|
72 6D 0 0.00000 0.00000 0.00570 0.00285 -0.00285
|
||
|
73 6D+1 -0.02692 -0.01323 0.01089 -0.00510 0.01089
|
||
|
74 6D-1 -0.02692 0.01323 -0.01089 0.01089 -0.00510
|
||
|
75 6D+2 -0.01637 0.00000 0.00000 0.00494 0.00494
|
||
|
76 6D-2 0.00000 0.01323 -0.00510 0.01089 -0.01089
|
||
|
77 5 H 1S 0.00000 -0.02194 0.04556 0.04556 -0.04556
|
||
|
78 2S 0.00000 -1.43812 1.50091 1.50091 -1.50091
|
||
|
79 3S 0.00000 -1.39578 0.81360 0.81360 -0.81360
|
||
|
80 4PX -0.03714 -0.03260 0.04518 0.04518 -0.06989
|
||
|
81 4PY -0.03714 0.03260 -0.04518 -0.06989 0.04518
|
||
|
82 4PZ 0.00000 0.03260 -0.06989 -0.04518 0.04518
|
||
|
83 5PX 0.44781 0.74102 -0.60935 -0.60935 0.87626
|
||
|
84 5PY 0.44781 -0.74102 0.60935 0.87626 -0.60935
|
||
|
85 5PZ 0.00000 -0.74102 0.87626 0.60935 -0.60935
|
||
|
86 6D 0 0.00000 0.00000 0.00570 -0.00285 0.00285
|
||
|
87 6D+1 0.02692 0.01323 -0.01089 -0.00510 0.01089
|
||
|
88 6D-1 0.02692 -0.01323 0.01089 0.01089 -0.00510
|
||
|
89 6D+2 -0.01637 0.00000 0.00000 -0.00494 -0.00494
|
||
|
90 6D-2 0.00000 0.01323 -0.00510 -0.01089 0.01089
|
||
|
51 52 53 54 55
|
||
|
(T2)--V (T2)--V (T2)--V (A1)--V (T2)--V
|
||
|
Eigenvalues -- 2.64445 2.64445 2.64445 2.85486 3.11451
|
||
|
1 1 Si 1S 0.00000 0.00000 0.00000 0.00378 0.00000
|
||
|
2 2S 0.00000 0.00000 0.00000 0.61220 0.00000
|
||
|
3 3S 0.00000 0.00000 0.00000 1.15378 0.00000
|
||
|
4 4S 0.00000 0.00000 0.00000 -1.03533 0.00000
|
||
|
5 5S 0.00000 0.00000 0.00000 0.10175 0.00000
|
||
|
6 6PX 0.00000 0.54054 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.54054 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.00000 0.54054 0.00000 0.73533
|
||
|
9 7PX 0.00000 1.70680 0.00000 0.00000 0.00000
|
||
|
10 7PY 1.70680 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.00000 1.70680 0.00000 4.19382
|
||
|
12 8PX 0.00000 -1.13507 0.00000 0.00000 0.00000
|
||
|
13 8PY -1.13507 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00000 -1.13507 0.00000 -1.50878
|
||
|
15 9PX 0.00000 0.07310 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.07310 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.07310 0.00000 0.92579
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.54627 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.54627 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 0.54627 0.00000 1.95926
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.42968 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.42968 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 0.42968 0.00000 1.00824
|
||
|
28 12F 0 0.00000 0.00000 -0.44946 0.00000 -0.81501
|
||
|
29 12F+1 0.00000 0.27524 0.00000 0.00000 0.00000
|
||
|
30 12F-1 0.27524 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 0.65783 0.00000
|
||
|
33 12F+3 0.00000 -0.35533 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.35533 0.00000 0.00000 0.00000 0.00000
|
||
|
35 2 H 1S -0.52693 -0.52693 -0.52693 -0.74252 0.57573
|
||
|
36 2S -0.02745 -0.02745 -0.02745 0.48170 -2.52057
|
||
|
37 3S -0.44101 -0.44101 -0.44101 -0.28065 -0.47336
|
||
|
38 4PX 0.00199 -0.00994 0.00199 -0.01826 -0.02391
|
||
|
39 4PY -0.00994 0.00199 0.00199 -0.01826 -0.02391
|
||
|
40 4PZ 0.00199 0.00199 -0.00994 -0.01826 -0.04624
|
||
|
41 5PX 0.15685 0.23822 0.15685 0.04620 0.61283
|
||
|
42 5PY 0.23822 0.15685 0.15685 0.04620 0.61283
|
||
|
43 5PZ 0.15685 0.15685 0.23822 0.04620 0.67144
|
||
|
44 6D 0 -0.00763 -0.00763 0.01526 0.00000 -0.00577
|
||
|
45 6D+1 -0.13358 -0.06950 -0.06950 -0.07241 -0.03749
|
||
|
46 6D-1 -0.06950 -0.13358 -0.06950 -0.07241 -0.03749
|
||
|
47 6D+2 -0.01322 0.01322 0.00000 0.00000 0.00000
|
||
|
48 6D-2 -0.06950 -0.06950 -0.13358 -0.07241 0.05940
|
||
|
49 3 H 1S 0.52693 0.52693 -0.52693 -0.74252 0.57573
|
||
|
50 2S 0.02745 0.02745 -0.02745 0.48170 -2.52057
|
||
|
51 3S 0.44101 0.44101 -0.44101 -0.28065 -0.47336
|
||
|
52 4PX 0.00199 -0.00994 -0.00199 0.01826 0.02391
|
||
|
53 4PY -0.00994 0.00199 -0.00199 0.01826 0.02391
|
||
|
54 4PZ -0.00199 -0.00199 -0.00994 -0.01826 -0.04624
|
||
|
55 5PX 0.15685 0.23822 -0.15685 -0.04620 -0.61283
|
||
|
56 5PY 0.23822 0.15685 -0.15685 -0.04620 -0.61283
|
||
|
57 5PZ -0.15685 -0.15685 0.23822 0.04620 0.67144
|
||
|
58 6D 0 0.00763 0.00763 0.01526 0.00000 -0.00577
|
||
|
59 6D+1 -0.13358 -0.06950 0.06950 0.07241 0.03749
|
||
|
60 6D-1 -0.06950 -0.13358 0.06950 0.07241 0.03749
|
||
|
61 6D+2 0.01322 -0.01322 0.00000 0.00000 0.00000
|
||
|
62 6D-2 0.06950 0.06950 -0.13358 -0.07241 0.05940
|
||
|
63 4 H 1S -0.52693 0.52693 0.52693 -0.74252 -0.57573
|
||
|
64 2S -0.02745 0.02745 0.02745 0.48170 2.52057
|
||
|
65 3S -0.44101 0.44101 0.44101 -0.28065 0.47336
|
||
|
66 4PX -0.00199 -0.00994 0.00199 0.01826 -0.02391
|
||
|
67 4PY -0.00994 -0.00199 -0.00199 -0.01826 0.02391
|
||
|
68 4PZ -0.00199 0.00199 -0.00994 0.01826 -0.04624
|
||
|
69 5PX -0.15685 0.23822 0.15685 -0.04620 0.61283
|
||
|
70 5PY 0.23822 -0.15685 -0.15685 0.04620 -0.61283
|
||
|
71 5PZ -0.15685 0.15685 0.23822 -0.04620 0.67144
|
||
|
72 6D 0 -0.00763 0.00763 -0.01526 0.00000 0.00577
|
||
|
73 6D+1 -0.13358 0.06950 0.06950 -0.07241 0.03749
|
||
|
74 6D-1 0.06950 -0.13358 -0.06950 0.07241 -0.03749
|
||
|
75 6D+2 -0.01322 -0.01322 0.00000 0.00000 0.00000
|
||
|
76 6D-2 0.06950 -0.06950 -0.13358 0.07241 0.05940
|
||
|
77 5 H 1S 0.52693 -0.52693 0.52693 -0.74252 -0.57573
|
||
|
78 2S 0.02745 -0.02745 0.02745 0.48170 2.52057
|
||
|
79 3S 0.44101 -0.44101 0.44101 -0.28065 0.47336
|
||
|
80 4PX -0.00199 -0.00994 -0.00199 -0.01826 0.02391
|
||
|
81 4PY -0.00994 -0.00199 0.00199 0.01826 -0.02391
|
||
|
82 4PZ 0.00199 -0.00199 -0.00994 0.01826 -0.04624
|
||
|
83 5PX -0.15685 0.23822 -0.15685 0.04620 -0.61283
|
||
|
84 5PY 0.23822 -0.15685 0.15685 -0.04620 0.61283
|
||
|
85 5PZ 0.15685 -0.15685 0.23822 -0.04620 0.67144
|
||
|
86 6D 0 0.00763 -0.00763 -0.01526 0.00000 0.00577
|
||
|
87 6D+1 -0.13358 0.06950 -0.06950 0.07241 -0.03749
|
||
|
88 6D-1 0.06950 -0.13358 0.06950 -0.07241 0.03749
|
||
|
89 6D+2 0.01322 0.01322 0.00000 0.00000 0.00000
|
||
|
90 6D-2 -0.06950 0.06950 -0.13358 0.07241 0.05940
|
||
|
56 57 58 59 60
|
||
|
(T2)--V (T2)--V (T1)--V (T1)--V (T1)--V
|
||
|
Eigenvalues -- 3.11451 3.11451 3.44156 3.44156 3.44156
|
||
|
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 0.00000 0.73533 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.73533 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PX 0.00000 4.19382 0.00000 0.00000 0.00000
|
||
|
10 7PY 4.19382 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PX 0.00000 -1.50878 0.00000 0.00000 0.00000
|
||
|
13 8PY -1.50878 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.92579 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.92579 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 1.95926 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 1.95926 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 1.00824 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 1.00824 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 0.49909 0.03080 0.00000 0.00000
|
||
|
30 12F-1 0.49909 0.00000 0.00000 0.00000 0.03080
|
||
|
31 12F+2 0.00000 0.00000 0.00000 0.03896 0.00000
|
||
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 12F+3 0.00000 -0.64432 0.02386 0.00000 0.00000
|
||
|
34 12F-3 0.64432 0.00000 0.00000 0.00000 -0.02386
|
||
|
35 2 H 1S 0.57573 0.57573 0.00000 0.00000 0.00000
|
||
|
36 2S -2.52057 -2.52057 0.00000 0.00000 0.00000
|
||
|
37 3S -0.47336 -0.47336 0.00000 0.00000 0.00000
|
||
|
38 4PX -0.02391 -0.04624 0.00000 -0.05354 0.05354
|
||
|
39 4PY -0.04624 -0.02391 0.05354 0.05354 0.00000
|
||
|
40 4PZ -0.02391 -0.02391 -0.05354 0.00000 -0.05354
|
||
|
41 5PX 0.61283 0.67144 0.00000 0.01390 -0.01390
|
||
|
42 5PY 0.67144 0.61283 -0.01390 -0.01390 0.00000
|
||
|
43 5PZ 0.61283 0.61283 0.01390 0.00000 0.01390
|
||
|
44 6D 0 0.00289 0.00289 -0.06281 0.00000 -0.06281
|
||
|
45 6D+1 0.05940 -0.03749 0.34769 0.34769 0.00000
|
||
|
46 6D-1 -0.03749 0.05940 0.00000 -0.34769 0.34769
|
||
|
47 6D+2 0.00500 -0.00500 -0.03627 -0.07253 0.03627
|
||
|
48 6D-2 -0.03749 -0.03749 -0.34769 0.00000 -0.34769
|
||
|
49 3 H 1S -0.57573 -0.57573 0.00000 0.00000 0.00000
|
||
|
50 2S 2.52057 2.52057 0.00000 0.00000 0.00000
|
||
|
51 3S 0.47336 0.47336 0.00000 0.00000 0.00000
|
||
|
52 4PX -0.02391 -0.04624 0.00000 0.05354 0.05354
|
||
|
53 4PY -0.04624 -0.02391 0.05354 -0.05354 0.00000
|
||
|
54 4PZ 0.02391 0.02391 0.05354 0.00000 0.05354
|
||
|
55 5PX 0.61283 0.67144 0.00000 -0.01390 -0.01390
|
||
|
56 5PY 0.67144 0.61283 -0.01390 0.01390 0.00000
|
||
|
57 5PZ -0.61283 -0.61283 -0.01390 0.00000 -0.01390
|
||
|
58 6D 0 -0.00289 -0.00289 0.06281 0.00000 0.06281
|
||
|
59 6D+1 0.05940 -0.03749 0.34769 -0.34769 0.00000
|
||
|
60 6D-1 -0.03749 0.05940 0.00000 0.34769 0.34769
|
||
|
61 6D+2 -0.00500 0.00500 0.03627 -0.07253 -0.03627
|
||
|
62 6D-2 0.03749 0.03749 0.34769 0.00000 0.34769
|
||
|
63 4 H 1S 0.57573 -0.57573 0.00000 0.00000 0.00000
|
||
|
64 2S -2.52057 2.52057 0.00000 0.00000 0.00000
|
||
|
65 3S -0.47336 0.47336 0.00000 0.00000 0.00000
|
||
|
66 4PX 0.02391 -0.04624 0.00000 -0.05354 -0.05354
|
||
|
67 4PY -0.04624 0.02391 -0.05354 -0.05354 0.00000
|
||
|
68 4PZ 0.02391 -0.02391 -0.05354 0.00000 0.05354
|
||
|
69 5PX -0.61283 0.67144 0.00000 0.01390 0.01390
|
||
|
70 5PY 0.67144 -0.61283 0.01390 0.01390 0.00000
|
||
|
71 5PZ -0.61283 0.61283 0.01390 0.00000 -0.01390
|
||
|
72 6D 0 0.00289 -0.00289 0.06281 0.00000 -0.06281
|
||
|
73 6D+1 0.05940 0.03749 -0.34769 -0.34769 0.00000
|
||
|
74 6D-1 0.03749 0.05940 0.00000 -0.34769 -0.34769
|
||
|
75 6D+2 0.00500 0.00500 0.03627 0.07253 0.03627
|
||
|
76 6D-2 0.03749 -0.03749 -0.34769 0.00000 0.34769
|
||
|
77 5 H 1S -0.57573 0.57573 0.00000 0.00000 0.00000
|
||
|
78 2S 2.52057 -2.52057 0.00000 0.00000 0.00000
|
||
|
79 3S 0.47336 -0.47336 0.00000 0.00000 0.00000
|
||
|
80 4PX 0.02391 -0.04624 0.00000 0.05354 -0.05354
|
||
|
81 4PY -0.04624 0.02391 -0.05354 0.05354 0.00000
|
||
|
82 4PZ -0.02391 0.02391 0.05354 0.00000 -0.05354
|
||
|
83 5PX -0.61283 0.67144 0.00000 -0.01390 0.01390
|
||
|
84 5PY 0.67144 -0.61283 0.01390 -0.01390 0.00000
|
||
|
85 5PZ 0.61283 -0.61283 -0.01390 0.00000 0.01390
|
||
|
86 6D 0 -0.00289 0.00289 -0.06281 0.00000 0.06281
|
||
|
87 6D+1 0.05940 0.03749 -0.34769 0.34769 0.00000
|
||
|
88 6D-1 0.03749 0.05940 0.00000 0.34769 -0.34769
|
||
|
89 6D+2 -0.00500 -0.00500 -0.03627 0.07253 -0.03627
|
||
|
90 6D-2 -0.03749 0.03749 0.34769 0.00000 -0.34769
|
||
|
61 62 63 64 65
|
||
|
(E)--V (E)--V (T2)--V (T2)--V (T2)--V
|
||
|
Eigenvalues -- 3.48206 3.48206 3.67787 3.67787 3.67787
|
||
|
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 0.00000 0.00000 0.00000 0.00000 0.03258
|
||
|
7 6PY 0.00000 0.00000 0.03258 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.00000 0.00000 -0.03258 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 -0.08468
|
||
|
10 7PY 0.00000 0.00000 -0.08468 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.00000 0.00000 0.08468 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 -0.02619
|
||
|
13 8PY 0.00000 0.00000 -0.02619 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00000 0.00000 0.02619 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.43665
|
||
|
16 9PY 0.00000 0.00000 0.43665 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.00000 -0.43665 0.00000
|
||
|
18 10D 0 -0.01970 -0.18645 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.26611 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.26611
|
||
|
21 10D+2 -0.18645 0.01970 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 -0.26611 0.00000
|
||
|
23 11D 0 0.00980 0.09280 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.13624 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.13624
|
||
|
26 11D+2 0.09280 -0.00980 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 -0.13624 0.00000
|
||
|
28 12F 0 0.00000 0.00000 0.00000 -0.10773 0.00000
|
||
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 -0.06597
|
||
|
30 12F-1 0.00000 0.00000 -0.06597 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 0.08517
|
||
|
34 12F-3 0.00000 0.00000 -0.08517 0.00000 0.00000
|
||
|
35 2 H 1S 0.00000 0.00000 0.01777 -0.01777 0.01777
|
||
|
36 2S 0.00000 0.00000 -0.08119 0.08119 -0.08119
|
||
|
37 3S 0.00000 0.00000 -0.21602 0.21602 -0.21602
|
||
|
38 4PX 0.03471 -0.02524 -0.10006 0.10006 0.12154
|
||
|
39 4PY -0.03922 -0.01743 0.12154 0.10006 -0.10006
|
||
|
40 4PZ 0.00451 0.04268 -0.10006 -0.12154 -0.10006
|
||
|
41 5PX 0.01690 -0.01229 0.05783 -0.05783 -0.02179
|
||
|
42 5PY -0.01910 -0.00849 -0.02179 -0.05783 0.05783
|
||
|
43 5PZ 0.00220 0.02079 0.05783 0.02179 0.05783
|
||
|
44 6D 0 0.04014 0.37991 0.23397 0.46793 0.23397
|
||
|
45 6D+1 -0.24119 -0.10723 -0.10670 -0.08513 0.08513
|
||
|
46 6D-1 0.21346 -0.15526 0.08513 -0.08513 -0.10670
|
||
|
47 6D+2 0.37991 -0.04014 0.40524 0.00000 -0.40524
|
||
|
48 6D-2 0.02773 0.26249 0.08513 0.10670 0.08513
|
||
|
49 3 H 1S 0.00000 0.00000 -0.01777 -0.01777 -0.01777
|
||
|
50 2S 0.00000 0.00000 0.08119 0.08119 0.08119
|
||
|
51 3S 0.00000 0.00000 0.21602 0.21602 0.21602
|
||
|
52 4PX -0.03471 0.02524 -0.10006 -0.10006 0.12154
|
||
|
53 4PY 0.03922 0.01743 0.12154 -0.10006 -0.10006
|
||
|
54 4PZ 0.00451 0.04268 0.10006 -0.12154 0.10006
|
||
|
55 5PX -0.01690 0.01229 0.05783 0.05783 -0.02179
|
||
|
56 5PY 0.01910 0.00849 -0.02179 0.05783 0.05783
|
||
|
57 5PZ 0.00220 0.02079 -0.05783 0.02179 -0.05783
|
||
|
58 6D 0 0.04014 0.37991 -0.23397 0.46793 -0.23397
|
||
|
59 6D+1 0.24119 0.10723 -0.10670 0.08513 0.08513
|
||
|
60 6D-1 -0.21346 0.15526 0.08513 0.08513 -0.10670
|
||
|
61 6D+2 0.37991 -0.04014 -0.40524 0.00000 0.40524
|
||
|
62 6D-2 0.02773 0.26249 -0.08513 0.10670 -0.08513
|
||
|
63 4 H 1S 0.00000 0.00000 0.01777 0.01777 -0.01777
|
||
|
64 2S 0.00000 0.00000 -0.08119 -0.08119 0.08119
|
||
|
65 3S 0.00000 0.00000 -0.21602 -0.21602 0.21602
|
||
|
66 4PX -0.03471 0.02524 0.10006 0.10006 0.12154
|
||
|
67 4PY -0.03922 -0.01743 0.12154 -0.10006 0.10006
|
||
|
68 4PZ -0.00451 -0.04268 0.10006 -0.12154 -0.10006
|
||
|
69 5PX -0.01690 0.01229 -0.05783 -0.05783 -0.02179
|
||
|
70 5PY -0.01910 -0.00849 -0.02179 0.05783 -0.05783
|
||
|
71 5PZ -0.00220 -0.02079 -0.05783 0.02179 0.05783
|
||
|
72 6D 0 0.04014 0.37991 0.23397 -0.46793 -0.23397
|
||
|
73 6D+1 -0.24119 -0.10723 -0.10670 0.08513 -0.08513
|
||
|
74 6D-1 -0.21346 0.15526 -0.08513 -0.08513 -0.10670
|
||
|
75 6D+2 0.37991 -0.04014 0.40524 0.00000 0.40524
|
||
|
76 6D-2 -0.02773 -0.26249 -0.08513 0.10670 0.08513
|
||
|
77 5 H 1S 0.00000 0.00000 -0.01777 0.01777 0.01777
|
||
|
78 2S 0.00000 0.00000 0.08119 -0.08119 -0.08119
|
||
|
79 3S 0.00000 0.00000 0.21602 -0.21602 -0.21602
|
||
|
80 4PX 0.03471 -0.02524 0.10006 -0.10006 0.12154
|
||
|
81 4PY 0.03922 0.01743 0.12154 0.10006 0.10006
|
||
|
82 4PZ -0.00451 -0.04268 -0.10006 -0.12154 0.10006
|
||
|
83 5PX 0.01690 -0.01229 -0.05783 0.05783 -0.02179
|
||
|
84 5PY 0.01910 0.00849 -0.02179 -0.05783 -0.05783
|
||
|
85 5PZ -0.00220 -0.02079 0.05783 0.02179 -0.05783
|
||
|
86 6D 0 0.04014 0.37991 -0.23397 -0.46793 0.23397
|
||
|
87 6D+1 0.24119 0.10723 -0.10670 -0.08513 -0.08513
|
||
|
88 6D-1 0.21346 -0.15526 -0.08513 0.08513 -0.10670
|
||
|
89 6D+2 0.37991 -0.04014 -0.40524 0.00000 -0.40524
|
||
|
90 6D-2 -0.02773 -0.26249 0.08513 0.10670 -0.08513
|
||
|
66 67 68 69 70
|
||
|
(A1)--V (T2)--V (T2)--V (T2)--V (E)--V
|
||
|
Eigenvalues -- 3.86150 3.86905 3.86905 3.86905 3.90333
|
||
|
1 1 Si 1S -0.00071 0.00000 0.00000 0.00000 0.00000
|
||
|
2 2S 1.37993 0.00000 0.00000 0.00000 0.00000
|
||
|
3 3S 2.48237 0.00000 0.00000 0.00000 0.00000
|
||
|
4 4S -2.06545 0.00000 0.00000 0.00000 0.00000
|
||
|
5 5S 0.16676 0.00000 0.00000 0.00000 0.00000
|
||
|
6 6PX 0.00000 0.00000 0.02683 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.02683 0.00000
|
||
|
8 6PZ 0.00000 0.02683 0.00000 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.49681 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.49681 0.00000
|
||
|
11 7PZ 0.00000 0.49681 0.00000 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 -0.13667 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 -0.13667 0.00000
|
||
|
14 8PZ 0.00000 -0.13667 0.00000 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 -0.33679 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 -0.33679 0.00000
|
||
|
17 9PZ 0.00000 -0.33679 0.00000 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 -0.08776
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.07901 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.07901 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 -0.17377
|
||
|
22 10D-2 0.00000 0.07901 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.21263
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.02530 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.02530 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.42102
|
||
|
27 11D-2 0.00000 0.02530 0.00000 0.00000 0.00000
|
||
|
28 12F 0 0.00000 0.26731 0.00000 0.00000 0.00000
|
||
|
29 12F+1 0.00000 0.00000 -0.16369 0.00000 0.00000
|
||
|
30 12F-1 0.00000 0.00000 0.00000 -0.16369 0.00000
|
||
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12F-2 0.16560 0.00000 0.00000 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.21133 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00000 -0.21133 0.00000
|
||
|
35 2 H 1S 0.00951 0.15725 0.15725 0.15725 0.00000
|
||
|
36 2S -0.37459 -0.29924 -0.29924 -0.29924 0.00000
|
||
|
37 3S -0.16849 0.23780 0.23780 0.23780 0.00000
|
||
|
38 4PX -0.20019 0.25478 -0.09704 0.25478 -0.17026
|
||
|
39 4PY -0.20019 0.25478 0.25478 -0.09704 0.31043
|
||
|
40 4PZ -0.20019 -0.09704 0.25478 0.25478 -0.14016
|
||
|
41 5PX 0.23747 -0.07731 0.03375 -0.07731 0.07806
|
||
|
42 5PY 0.23747 -0.07731 -0.07731 0.03375 -0.14232
|
||
|
43 5PZ 0.23747 0.03375 -0.07731 -0.07731 0.06426
|
||
|
44 6D 0 0.00000 0.05052 -0.02526 -0.02526 0.13800
|
||
|
45 6D+1 0.21784 0.16672 0.16672 -0.34909 0.24736
|
||
|
46 6D-1 0.21784 0.16672 -0.34909 0.16672 -0.13567
|
||
|
47 6D+2 0.00000 0.00000 0.04375 -0.04375 0.27324
|
||
|
48 6D-2 0.21784 -0.34909 0.16672 0.16672 -0.11169
|
||
|
49 3 H 1S 0.00951 0.15725 -0.15725 -0.15725 0.00000
|
||
|
50 2S -0.37459 -0.29924 0.29924 0.29924 0.00000
|
||
|
51 3S -0.16849 0.23780 -0.23780 -0.23780 0.00000
|
||
|
52 4PX 0.20019 -0.25478 -0.09704 0.25478 0.17026
|
||
|
53 4PY 0.20019 -0.25478 0.25478 -0.09704 -0.31043
|
||
|
54 4PZ -0.20019 -0.09704 -0.25478 -0.25478 -0.14016
|
||
|
55 5PX -0.23747 0.07731 0.03375 -0.07731 -0.07806
|
||
|
56 5PY -0.23747 0.07731 -0.07731 0.03375 0.14232
|
||
|
57 5PZ 0.23747 0.03375 0.07731 0.07731 0.06426
|
||
|
58 6D 0 0.00000 0.05052 0.02526 0.02526 0.13800
|
||
|
59 6D+1 -0.21784 -0.16672 0.16672 -0.34909 -0.24736
|
||
|
60 6D-1 -0.21784 -0.16672 -0.34909 0.16672 0.13567
|
||
|
61 6D+2 0.00000 0.00000 -0.04375 0.04375 0.27324
|
||
|
62 6D-2 0.21784 -0.34909 -0.16672 -0.16672 -0.11169
|
||
|
63 4 H 1S 0.00951 -0.15725 -0.15725 0.15725 0.00000
|
||
|
64 2S -0.37459 0.29924 0.29924 -0.29924 0.00000
|
||
|
65 3S -0.16849 -0.23780 -0.23780 0.23780 0.00000
|
||
|
66 4PX 0.20019 0.25478 -0.09704 -0.25478 0.17026
|
||
|
67 4PY -0.20019 -0.25478 -0.25478 -0.09704 0.31043
|
||
|
68 4PZ 0.20019 -0.09704 0.25478 -0.25478 0.14016
|
||
|
69 5PX -0.23747 -0.07731 0.03375 0.07731 -0.07806
|
||
|
70 5PY 0.23747 0.07731 0.07731 0.03375 -0.14232
|
||
|
71 5PZ -0.23747 0.03375 -0.07731 0.07731 -0.06426
|
||
|
72 6D 0 0.00000 -0.05052 0.02526 -0.02526 0.13800
|
||
|
73 6D+1 0.21784 -0.16672 -0.16672 -0.34909 0.24736
|
||
|
74 6D-1 -0.21784 0.16672 -0.34909 -0.16672 0.13567
|
||
|
75 6D+2 0.00000 0.00000 -0.04375 -0.04375 0.27324
|
||
|
76 6D-2 -0.21784 -0.34909 0.16672 -0.16672 0.11169
|
||
|
77 5 H 1S 0.00951 -0.15725 0.15725 -0.15725 0.00000
|
||
|
78 2S -0.37459 0.29924 -0.29924 0.29924 0.00000
|
||
|
79 3S -0.16849 -0.23780 0.23780 -0.23780 0.00000
|
||
|
80 4PX -0.20019 -0.25478 -0.09704 -0.25478 -0.17026
|
||
|
81 4PY 0.20019 0.25478 -0.25478 -0.09704 -0.31043
|
||
|
82 4PZ 0.20019 -0.09704 -0.25478 0.25478 0.14016
|
||
|
83 5PX 0.23747 0.07731 0.03375 0.07731 0.07806
|
||
|
84 5PY -0.23747 -0.07731 0.07731 0.03375 0.14232
|
||
|
85 5PZ -0.23747 0.03375 0.07731 -0.07731 -0.06426
|
||
|
86 6D 0 0.00000 -0.05052 -0.02526 0.02526 0.13800
|
||
|
87 6D+1 -0.21784 0.16672 -0.16672 -0.34909 -0.24736
|
||
|
88 6D-1 0.21784 -0.16672 -0.34909 -0.16672 -0.13567
|
||
|
89 6D+2 0.00000 0.00000 0.04375 0.04375 0.27324
|
||
|
90 6D-2 -0.21784 -0.34909 -0.16672 0.16672 0.11169
|
||
|
71 72 73 74 75
|
||
|
(E)--V (T1)--V (T1)--V (T1)--V (T1)--V
|
||
|
Eigenvalues -- 3.90333 3.99387 3.99387 3.99387 4.22728
|
||
|
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 0.00000 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 -0.17377 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 0.08776 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.42102 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 -0.21263 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 0.30932 0.71236
|
||
|
30 12F-1 0.00000 0.00000 0.30932 0.00000 0.00000
|
||
|
31 12F+2 0.00000 -0.39126 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 0.23960 0.55179
|
||
|
34 12F-3 0.00000 0.00000 -0.23960 0.00000 0.00000
|
||
|
35 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 4PX 0.26015 0.40709 0.40709 0.00000 0.00000
|
||
|
39 4PY 0.01738 -0.40709 0.00000 0.40709 -0.20149
|
||
|
40 4PZ -0.27753 0.00000 -0.40709 -0.40709 0.20149
|
||
|
41 5PX -0.11927 -0.14063 -0.14063 0.00000 0.00000
|
||
|
42 5PY -0.00797 0.14063 0.00000 -0.14063 0.37259
|
||
|
43 5PZ 0.12724 0.00000 0.14063 0.14063 -0.37259
|
||
|
44 6D 0 0.27324 0.00000 0.21007 0.21007 0.47726
|
||
|
45 6D+1 0.01385 0.00970 0.00000 -0.00970 0.09798
|
||
|
46 6D-1 0.20729 -0.00970 -0.00970 0.00000 0.00000
|
||
|
47 6D+2 -0.13800 -0.24257 -0.12128 0.12128 0.27555
|
||
|
48 6D-2 -0.22114 0.00000 0.00970 0.00970 -0.09798
|
||
|
49 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 4PX -0.26015 -0.40709 0.40709 0.00000 0.00000
|
||
|
53 4PY -0.01738 0.40709 0.00000 0.40709 -0.20149
|
||
|
54 4PZ -0.27753 0.00000 0.40709 0.40709 -0.20149
|
||
|
55 5PX 0.11927 0.14063 -0.14063 0.00000 0.00000
|
||
|
56 5PY 0.00797 -0.14063 0.00000 -0.14063 0.37259
|
||
|
57 5PZ 0.12724 0.00000 -0.14063 -0.14063 0.37259
|
||
|
58 6D 0 0.27324 0.00000 -0.21007 -0.21007 -0.47726
|
||
|
59 6D+1 -0.01385 -0.00970 0.00000 -0.00970 0.09798
|
||
|
60 6D-1 -0.20729 0.00970 -0.00970 0.00000 0.00000
|
||
|
61 6D+2 -0.13800 -0.24257 0.12128 -0.12128 -0.27555
|
||
|
62 6D-2 -0.22114 0.00000 -0.00970 -0.00970 0.09798
|
||
|
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 -0.26015 0.40709 -0.40709 0.00000 0.00000
|
||
|
67 4PY 0.01738 0.40709 0.00000 -0.40709 0.20149
|
||
|
68 4PZ 0.27753 0.00000 0.40709 -0.40709 0.20149
|
||
|
69 5PX 0.11927 -0.14063 0.14063 0.00000 0.00000
|
||
|
70 5PY -0.00797 -0.14063 0.00000 0.14063 -0.37259
|
||
|
71 5PZ -0.12724 0.00000 -0.14063 0.14063 -0.37259
|
||
|
72 6D 0 0.27324 0.00000 0.21007 -0.21007 -0.47726
|
||
|
73 6D+1 0.01385 -0.00970 0.00000 0.00970 -0.09798
|
||
|
74 6D-1 -0.20729 -0.00970 0.00970 0.00000 0.00000
|
||
|
75 6D+2 -0.13800 0.24257 -0.12128 -0.12128 -0.27555
|
||
|
76 6D-2 0.22114 0.00000 -0.00970 0.00970 -0.09798
|
||
|
77 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 4PX 0.26015 -0.40709 -0.40709 0.00000 0.00000
|
||
|
81 4PY -0.01738 -0.40709 0.00000 -0.40709 0.20149
|
||
|
82 4PZ 0.27753 0.00000 -0.40709 0.40709 -0.20149
|
||
|
83 5PX -0.11927 0.14063 0.14063 0.00000 0.00000
|
||
|
84 5PY 0.00797 0.14063 0.00000 0.14063 -0.37259
|
||
|
85 5PZ -0.12724 0.00000 0.14063 -0.14063 0.37259
|
||
|
86 6D 0 0.27324 0.00000 -0.21007 0.21007 0.47726
|
||
|
87 6D+1 -0.01385 0.00970 0.00000 0.00970 -0.09798
|
||
|
88 6D-1 0.20729 0.00970 0.00970 0.00000 0.00000
|
||
|
89 6D+2 -0.13800 0.24257 0.12128 0.12128 0.27555
|
||
|
90 6D-2 0.22114 0.00000 0.00970 -0.00970 0.09798
|
||
|
76 77 78 79 80
|
||
|
(T1)--V (T1)--V (T2)--V (T2)--V (T2)--V
|
||
|
Eigenvalues -- 4.22728 4.22728 4.23511 4.23511 4.23511
|
||
|
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 0.00000 0.00000 0.04180 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.04180
|
||
|
8 6PZ 0.00000 0.00000 0.00000 0.04180 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.60591 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.60591
|
||
|
11 7PZ 0.00000 0.00000 0.00000 0.60591 0.00000
|
||
|
12 8PX 0.00000 0.00000 -0.18289 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.00000 -0.18289
|
||
|
14 8PZ 0.00000 0.00000 0.00000 -0.18289 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.05372 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.05372
|
||
|
17 9PZ 0.00000 0.00000 0.00000 0.05372 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 -0.14180
|
||
|
20 10D-1 0.00000 0.00000 -0.14180 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 -0.14180 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 0.14068
|
||
|
25 11D-1 0.00000 0.00000 0.14068 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 0.14068 0.00000
|
||
|
28 12F 0 0.00000 0.00000 0.00000 -0.03821 0.00000
|
||
|
29 12F+1 0.00000 0.00000 0.02340 0.00000 0.00000
|
||
|
30 12F-1 0.71236 0.00000 0.00000 0.00000 0.02340
|
||
|
31 12F+2 0.00000 0.90107 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 -0.03021 0.00000 0.00000
|
||
|
34 12F-3 -0.55179 0.00000 0.00000 0.00000 0.03021
|
||
|
35 2 H 1S 0.00000 0.00000 0.05502 0.05502 0.05502
|
||
|
36 2S 0.00000 0.00000 -0.25893 -0.25893 -0.25893
|
||
|
37 3S 0.00000 0.00000 0.13113 0.13113 0.13113
|
||
|
38 4PX -0.20149 0.20149 0.64316 -0.00180 -0.00180
|
||
|
39 4PY 0.00000 -0.20149 -0.00180 -0.00180 0.64316
|
||
|
40 4PZ 0.20149 0.00000 -0.00180 0.64316 -0.00180
|
||
|
41 5PX 0.37259 -0.37259 -0.44295 0.10067 0.10067
|
||
|
42 5PY 0.00000 0.37259 0.10067 0.10067 -0.44295
|
||
|
43 5PZ -0.37259 0.00000 0.10067 -0.44295 0.10067
|
||
|
44 6D 0 0.47726 0.00000 -0.07766 0.15532 -0.07766
|
||
|
45 6D+1 0.00000 0.09798 0.02861 0.02861 -0.07114
|
||
|
46 6D-1 0.09798 -0.09798 -0.07114 0.02861 0.02861
|
||
|
47 6D+2 -0.27555 0.55109 0.13451 0.00000 -0.13451
|
||
|
48 6D-2 -0.09798 0.00000 0.02861 -0.07114 0.02861
|
||
|
49 3 H 1S 0.00000 0.00000 -0.05502 0.05502 -0.05502
|
||
|
50 2S 0.00000 0.00000 0.25893 -0.25893 0.25893
|
||
|
51 3S 0.00000 0.00000 -0.13113 0.13113 -0.13113
|
||
|
52 4PX -0.20149 -0.20149 0.64316 0.00180 -0.00180
|
||
|
53 4PY 0.00000 0.20149 -0.00180 0.00180 0.64316
|
||
|
54 4PZ -0.20149 0.00000 0.00180 0.64316 0.00180
|
||
|
55 5PX 0.37259 0.37259 -0.44295 -0.10067 0.10067
|
||
|
56 5PY 0.00000 -0.37259 0.10067 -0.10067 -0.44295
|
||
|
57 5PZ 0.37259 0.00000 -0.10067 -0.44295 -0.10067
|
||
|
58 6D 0 -0.47726 0.00000 0.07766 0.15532 0.07766
|
||
|
59 6D+1 0.00000 -0.09798 0.02861 -0.02861 -0.07114
|
||
|
60 6D-1 0.09798 0.09798 -0.07114 -0.02861 0.02861
|
||
|
61 6D+2 0.27555 0.55109 -0.13451 0.00000 0.13451
|
||
|
62 6D-2 0.09798 0.00000 -0.02861 -0.07114 -0.02861
|
||
|
63 4 H 1S 0.00000 0.00000 -0.05502 -0.05502 0.05502
|
||
|
64 2S 0.00000 0.00000 0.25893 0.25893 -0.25893
|
||
|
65 3S 0.00000 0.00000 -0.13113 -0.13113 0.13113
|
||
|
66 4PX 0.20149 0.20149 0.64316 -0.00180 0.00180
|
||
|
67 4PY 0.00000 0.20149 0.00180 0.00180 0.64316
|
||
|
68 4PZ -0.20149 0.00000 -0.00180 0.64316 0.00180
|
||
|
69 5PX -0.37259 -0.37259 -0.44295 0.10067 -0.10067
|
||
|
70 5PY 0.00000 -0.37259 -0.10067 -0.10067 -0.44295
|
||
|
71 5PZ 0.37259 0.00000 0.10067 -0.44295 -0.10067
|
||
|
72 6D 0 0.47726 0.00000 0.07766 -0.15532 -0.07766
|
||
|
73 6D+1 0.00000 -0.09798 -0.02861 -0.02861 -0.07114
|
||
|
74 6D-1 -0.09798 -0.09798 -0.07114 0.02861 -0.02861
|
||
|
75 6D+2 -0.27555 -0.55109 -0.13451 0.00000 -0.13451
|
||
|
76 6D-2 0.09798 0.00000 0.02861 -0.07114 -0.02861
|
||
|
77 5 H 1S 0.00000 0.00000 0.05502 -0.05502 -0.05502
|
||
|
78 2S 0.00000 0.00000 -0.25893 0.25893 0.25893
|
||
|
79 3S 0.00000 0.00000 0.13113 -0.13113 -0.13113
|
||
|
80 4PX 0.20149 -0.20149 0.64316 0.00180 0.00180
|
||
|
81 4PY 0.00000 -0.20149 0.00180 -0.00180 0.64316
|
||
|
82 4PZ 0.20149 0.00000 0.00180 0.64316 -0.00180
|
||
|
83 5PX -0.37259 0.37259 -0.44295 -0.10067 -0.10067
|
||
|
84 5PY 0.00000 0.37259 -0.10067 0.10067 -0.44295
|
||
|
85 5PZ -0.37259 0.00000 -0.10067 -0.44295 0.10067
|
||
|
86 6D 0 -0.47726 0.00000 -0.07766 -0.15532 0.07766
|
||
|
87 6D+1 0.00000 0.09798 -0.02861 0.02861 -0.07114
|
||
|
88 6D-1 -0.09798 0.09798 -0.07114 -0.02861 -0.02861
|
||
|
89 6D+2 0.27555 -0.55109 0.13451 0.00000 0.13451
|
||
|
90 6D-2 -0.09798 0.00000 -0.02861 -0.07114 0.02861
|
||
|
81 82 83 84 85
|
||
|
(A1)--V (E)--V (E)--V (T2)--V (T2)--V
|
||
|
Eigenvalues -- 4.46198 4.48240 4.48240 4.53679 4.53679
|
||
|
1 1 Si 1S 0.03231 0.00000 0.00000 0.00000 0.00000
|
||
|
2 2S 1.52741 0.00000 0.00000 0.00000 0.00000
|
||
|
3 3S 3.30356 0.00000 0.00000 0.00000 0.00000
|
||
|
4 4S -2.56598 0.00000 0.00000 0.00000 0.00000
|
||
|
5 5S -1.95842 0.00000 0.00000 0.00000 0.00000
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 -0.03118 0.00000
|
||
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.03118
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.37750 0.00000
|
||
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 -0.37750
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.00315 0.00000
|
||
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 -0.00315
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 -0.06533 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.06533
|
||
|
18 10D 0 0.00000 0.11765 0.75502 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.64389 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.75502 -0.11765 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 -0.64389
|
||
|
23 11D 0 0.00000 0.05185 0.33272 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.73005 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.33272 -0.05185 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 -0.73005
|
||
|
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.77676
|
||
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12F-1 0.00000 0.00000 0.00000 0.47567 0.00000
|
||
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12F-2 0.91600 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 0.61409 0.00000
|
||
|
35 2 H 1S -0.08545 0.00000 0.00000 -0.01887 0.01887
|
||
|
36 2S -0.73938 0.00000 0.00000 -0.63225 0.63225
|
||
|
37 3S 0.59297 0.00000 0.00000 0.14788 -0.14788
|
||
|
38 4PX 0.35227 0.36789 -0.29640 0.38501 -0.38501
|
||
|
39 4PY 0.35227 -0.44063 -0.17041 0.09961 -0.38501
|
||
|
40 4PZ 0.35227 0.07274 0.46680 0.38501 -0.09961
|
||
|
41 5PX -0.08739 -0.45195 0.36412 -0.22197 0.22197
|
||
|
42 5PY -0.08739 0.54131 0.20934 0.32138 0.22197
|
||
|
43 5PZ -0.08739 -0.08936 -0.57346 -0.22197 -0.32138
|
||
|
44 6D 0 0.00000 0.03240 0.20793 0.10926 0.21852
|
||
|
45 6D+1 0.10249 0.23681 0.09158 0.15500 0.22732
|
||
|
46 6D-1 0.10249 -0.19772 0.15929 -0.22732 0.22732
|
||
|
47 6D+2 0.00000 0.20793 -0.03240 0.18924 0.00000
|
||
|
48 6D-2 0.10249 -0.03909 -0.25088 -0.22732 -0.15500
|
||
|
49 3 H 1S -0.08545 0.00000 0.00000 0.01887 0.01887
|
||
|
50 2S -0.73938 0.00000 0.00000 0.63225 0.63225
|
||
|
51 3S 0.59297 0.00000 0.00000 -0.14788 -0.14788
|
||
|
52 4PX -0.35227 -0.36789 0.29640 0.38501 0.38501
|
||
|
53 4PY -0.35227 0.44063 0.17041 0.09961 0.38501
|
||
|
54 4PZ 0.35227 0.07274 0.46680 -0.38501 -0.09961
|
||
|
55 5PX 0.08739 0.45195 -0.36412 -0.22197 -0.22197
|
||
|
56 5PY 0.08739 -0.54131 -0.20934 0.32138 -0.22197
|
||
|
57 5PZ -0.08739 -0.08936 -0.57346 0.22197 -0.32138
|
||
|
58 6D 0 0.00000 0.03240 0.20793 -0.10926 0.21852
|
||
|
59 6D+1 -0.10249 -0.23681 -0.09158 0.15500 -0.22732
|
||
|
60 6D-1 -0.10249 0.19772 -0.15929 -0.22732 -0.22732
|
||
|
61 6D+2 0.00000 0.20793 -0.03240 -0.18924 0.00000
|
||
|
62 6D-2 0.10249 -0.03909 -0.25088 0.22732 -0.15500
|
||
|
63 4 H 1S -0.08545 0.00000 0.00000 -0.01887 -0.01887
|
||
|
64 2S -0.73938 0.00000 0.00000 -0.63225 -0.63225
|
||
|
65 3S 0.59297 0.00000 0.00000 0.14788 0.14788
|
||
|
66 4PX -0.35227 -0.36789 0.29640 -0.38501 -0.38501
|
||
|
67 4PY 0.35227 -0.44063 -0.17041 0.09961 0.38501
|
||
|
68 4PZ -0.35227 -0.07274 -0.46680 -0.38501 -0.09961
|
||
|
69 5PX 0.08739 0.45195 -0.36412 0.22197 0.22197
|
||
|
70 5PY -0.08739 0.54131 0.20934 0.32138 -0.22197
|
||
|
71 5PZ 0.08739 0.08936 0.57346 0.22197 -0.32138
|
||
|
72 6D 0 0.00000 0.03240 0.20793 0.10926 -0.21852
|
||
|
73 6D+1 0.10249 0.23681 0.09158 0.15500 -0.22732
|
||
|
74 6D-1 -0.10249 0.19772 -0.15929 0.22732 0.22732
|
||
|
75 6D+2 0.00000 0.20793 -0.03240 0.18924 0.00000
|
||
|
76 6D-2 -0.10249 0.03909 0.25088 0.22732 -0.15500
|
||
|
77 5 H 1S -0.08545 0.00000 0.00000 0.01887 -0.01887
|
||
|
78 2S -0.73938 0.00000 0.00000 0.63225 -0.63225
|
||
|
79 3S 0.59297 0.00000 0.00000 -0.14788 0.14788
|
||
|
80 4PX 0.35227 0.36789 -0.29640 -0.38501 0.38501
|
||
|
81 4PY -0.35227 0.44063 0.17041 0.09961 -0.38501
|
||
|
82 4PZ -0.35227 -0.07274 -0.46680 0.38501 -0.09961
|
||
|
83 5PX -0.08739 -0.45195 0.36412 0.22197 -0.22197
|
||
|
84 5PY 0.08739 -0.54131 -0.20934 0.32138 0.22197
|
||
|
85 5PZ 0.08739 0.08936 0.57346 -0.22197 -0.32138
|
||
|
86 6D 0 0.00000 0.03240 0.20793 -0.10926 -0.21852
|
||
|
87 6D+1 -0.10249 -0.23681 -0.09158 0.15500 0.22732
|
||
|
88 6D-1 0.10249 -0.19772 0.15929 0.22732 -0.22732
|
||
|
89 6D+2 0.00000 0.20793 -0.03240 -0.18924 0.00000
|
||
|
90 6D-2 -0.10249 0.03909 0.25088 -0.22732 -0.15500
|
||
|
86 87 88 89 90
|
||
|
(T2)--V (T2)--V (T2)--V (T2)--V (A1)--V
|
||
|
Eigenvalues -- 4.53679 4.95677 4.95677 4.95677 6.00397
|
||
|
1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 0.20287
|
||
|
2 2S 0.00000 0.00000 0.00000 0.00000 4.12664
|
||
|
3 3S 0.00000 0.00000 0.00000 0.00000 12.69072
|
||
|
4 4S 0.00000 0.00000 0.00000 0.00000 -4.94182
|
||
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.58630
|
||
|
6 6PX -0.03118 0.00000 0.00000 -0.00797 0.00000
|
||
|
7 6PY 0.00000 0.00000 -0.00797 0.00000 0.00000
|
||
|
8 6PZ 0.00000 -0.00797 0.00000 0.00000 0.00000
|
||
|
9 7PX 0.37750 0.00000 0.00000 3.53187 0.00000
|
||
|
10 7PY 0.00000 0.00000 3.53187 0.00000 0.00000
|
||
|
11 7PZ 0.00000 3.53187 0.00000 0.00000 0.00000
|
||
|
12 8PX 0.00315 0.00000 0.00000 0.12706 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.12706 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.12706 0.00000 0.00000 0.00000
|
||
|
15 9PX -0.06533 0.00000 0.00000 0.83412 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.83412 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.83412 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 1.24974 0.00000 0.00000
|
||
|
20 10D-1 0.64389 0.00000 0.00000 1.24974 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 1.24974 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 1.56911 0.00000 0.00000
|
||
|
25 11D-1 0.73005 0.00000 0.00000 1.56911 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 1.56911 0.00000 0.00000 0.00000
|
||
|
28 12F 0 0.00000 -0.59113 0.00000 0.00000 0.00000
|
||
|
29 12F+1 0.47567 0.00000 0.00000 0.36199 0.00000
|
||
|
30 12F-1 0.00000 0.00000 0.36199 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 2.54259
|
||
|
33 12F+3 -0.61409 0.00000 0.00000 -0.46733 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.46733 0.00000 0.00000
|
||
|
35 2 H 1S -0.01887 0.44386 0.44386 0.44386 0.52103
|
||
|
36 2S -0.63225 -2.14214 -2.14214 -2.14214 -3.96463
|
||
|
37 3S 0.14788 -0.57655 -0.57655 -0.57655 -0.29338
|
||
|
38 4PX 0.09961 -0.16038 -0.16038 -0.06483 -0.10457
|
||
|
39 4PY 0.38501 -0.16038 -0.06483 -0.16038 -0.10457
|
||
|
40 4PZ 0.38501 -0.06483 -0.16038 -0.16038 -0.10457
|
||
|
41 5PX 0.32138 0.85826 0.85826 0.80747 1.39450
|
||
|
42 5PY -0.22197 0.85826 0.80747 0.85826 1.39450
|
||
|
43 5PZ -0.22197 0.80747 0.85826 0.85826 1.39450
|
||
|
44 6D 0 0.10926 -0.00566 0.00283 0.00283 0.00000
|
||
|
45 6D+1 -0.22732 -0.37956 -0.42038 -0.37956 -0.31105
|
||
|
46 6D-1 0.15500 -0.37956 -0.37956 -0.42038 -0.31105
|
||
|
47 6D+2 -0.18924 0.00000 0.00490 -0.00490 0.00000
|
||
|
48 6D-2 -0.22732 -0.42038 -0.37956 -0.37956 -0.31105
|
||
|
49 3 H 1S 0.01887 0.44386 -0.44386 -0.44386 0.52103
|
||
|
50 2S 0.63225 -2.14214 2.14214 2.14214 -3.96463
|
||
|
51 3S -0.14788 -0.57655 0.57655 0.57655 -0.29338
|
||
|
52 4PX 0.09961 0.16038 -0.16038 -0.06483 0.10457
|
||
|
53 4PY 0.38501 0.16038 -0.06483 -0.16038 0.10457
|
||
|
54 4PZ -0.38501 -0.06483 0.16038 0.16038 -0.10457
|
||
|
55 5PX 0.32138 -0.85826 0.85826 0.80747 -1.39450
|
||
|
56 5PY -0.22197 -0.85826 0.80747 0.85826 -1.39450
|
||
|
57 5PZ 0.22197 0.80747 -0.85826 -0.85826 1.39450
|
||
|
58 6D 0 -0.10926 -0.00566 -0.00283 -0.00283 0.00000
|
||
|
59 6D+1 -0.22732 0.37956 -0.42038 -0.37956 0.31105
|
||
|
60 6D-1 0.15500 0.37956 -0.37956 -0.42038 0.31105
|
||
|
61 6D+2 0.18924 0.00000 -0.00490 0.00490 0.00000
|
||
|
62 6D-2 0.22732 -0.42038 0.37956 0.37956 -0.31105
|
||
|
63 4 H 1S 0.01887 -0.44386 0.44386 -0.44386 0.52103
|
||
|
64 2S 0.63225 2.14214 -2.14214 2.14214 -3.96463
|
||
|
65 3S -0.14788 0.57655 -0.57655 0.57655 -0.29338
|
||
|
66 4PX 0.09961 -0.16038 0.16038 -0.06483 0.10457
|
||
|
67 4PY -0.38501 0.16038 -0.06483 0.16038 -0.10457
|
||
|
68 4PZ 0.38501 -0.06483 0.16038 -0.16038 0.10457
|
||
|
69 5PX 0.32138 0.85826 -0.85826 0.80747 -1.39450
|
||
|
70 5PY 0.22197 -0.85826 0.80747 -0.85826 1.39450
|
||
|
71 5PZ -0.22197 0.80747 -0.85826 0.85826 -1.39450
|
||
|
72 6D 0 -0.10926 0.00566 0.00283 -0.00283 0.00000
|
||
|
73 6D+1 0.22732 0.37956 -0.42038 0.37956 -0.31105
|
||
|
74 6D-1 0.15500 -0.37956 0.37956 -0.42038 0.31105
|
||
|
75 6D+2 0.18924 0.00000 0.00490 0.00490 0.00000
|
||
|
76 6D-2 -0.22732 -0.42038 0.37956 -0.37956 0.31105
|
||
|
77 5 H 1S -0.01887 -0.44386 -0.44386 0.44386 0.52103
|
||
|
78 2S -0.63225 2.14214 2.14214 -2.14214 -3.96463
|
||
|
79 3S 0.14788 0.57655 0.57655 -0.57655 -0.29338
|
||
|
80 4PX 0.09961 0.16038 0.16038 -0.06483 -0.10457
|
||
|
81 4PY -0.38501 -0.16038 -0.06483 0.16038 0.10457
|
||
|
82 4PZ -0.38501 -0.06483 -0.16038 0.16038 0.10457
|
||
|
83 5PX 0.32138 -0.85826 -0.85826 0.80747 1.39450
|
||
|
84 5PY 0.22197 0.85826 0.80747 -0.85826 -1.39450
|
||
|
85 5PZ 0.22197 0.80747 0.85826 -0.85826 -1.39450
|
||
|
86 6D 0 0.10926 0.00566 -0.00283 0.00283 0.00000
|
||
|
87 6D+1 0.22732 -0.37956 -0.42038 0.37956 0.31105
|
||
|
88 6D-1 0.15500 0.37956 0.37956 -0.42038 -0.31105
|
||
|
89 6D+2 -0.18924 0.00000 -0.00490 -0.00490 0.00000
|
||
|
90 6D-2 0.22732 -0.42038 -0.37956 0.37956 0.31105
|
||
|
Alpha Density Matrix:
|
||
|
1 2 3 4 5
|
||
|
1 1 Si 1S 1.07867
|
||
|
2 2S -0.28756 1.05481
|
||
|
3 3S 0.02959 -0.11408 0.19962
|
||
|
4 4S -0.01194 0.03955 0.02440 0.00588
|
||
|
5 5S 0.00552 -0.02403 0.05884 0.00771 0.01744
|
||
|
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 0.00121 -0.00475 0.00860 0.00106 0.00254
|
||
|
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 0.00405 -0.01616 0.03266 0.00413 0.00965
|
||
|
36 2S 0.00628 -0.02525 0.05366 0.00685 0.01587
|
||
|
37 3S 0.00283 -0.01088 0.01994 0.00247 0.00588
|
||
|
38 4PX -0.00018 0.00071 -0.00148 -0.00019 -0.00044
|
||
|
39 4PY -0.00018 0.00071 -0.00148 -0.00019 -0.00044
|
||
|
40 4PZ -0.00018 0.00071 -0.00148 -0.00019 -0.00044
|
||
|
41 5PX -0.00029 0.00117 -0.00299 -0.00039 -0.00089
|
||
|
42 5PY -0.00029 0.00117 -0.00299 -0.00039 -0.00089
|
||
|
43 5PZ -0.00029 0.00117 -0.00299 -0.00039 -0.00089
|
||
|
44 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 6D+1 0.00008 -0.00028 0.00072 0.00009 0.00021
|
||
|
46 6D-1 0.00008 -0.00028 0.00072 0.00009 0.00021
|
||
|
47 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 6D-2 0.00008 -0.00028 0.00072 0.00009 0.00021
|
||
|
49 3 H 1S 0.00405 -0.01616 0.03266 0.00413 0.00965
|
||
|
50 2S 0.00628 -0.02525 0.05366 0.00685 0.01587
|
||
|
51 3S 0.00283 -0.01088 0.01994 0.00247 0.00588
|
||
|
52 4PX 0.00018 -0.00071 0.00148 0.00019 0.00044
|
||
|
53 4PY 0.00018 -0.00071 0.00148 0.00019 0.00044
|
||
|
54 4PZ -0.00018 0.00071 -0.00148 -0.00019 -0.00044
|
||
|
55 5PX 0.00029 -0.00117 0.00299 0.00039 0.00089
|
||
|
56 5PY 0.00029 -0.00117 0.00299 0.00039 0.00089
|
||
|
57 5PZ -0.00029 0.00117 -0.00299 -0.00039 -0.00089
|
||
|
58 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 6D+1 -0.00008 0.00028 -0.00072 -0.00009 -0.00021
|
||
|
60 6D-1 -0.00008 0.00028 -0.00072 -0.00009 -0.00021
|
||
|
61 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 6D-2 0.00008 -0.00028 0.00072 0.00009 0.00021
|
||
|
63 4 H 1S 0.00405 -0.01616 0.03266 0.00413 0.00965
|
||
|
64 2S 0.00628 -0.02525 0.05366 0.00685 0.01587
|
||
|
65 3S 0.00283 -0.01088 0.01994 0.00247 0.00588
|
||
|
66 4PX 0.00018 -0.00071 0.00148 0.00019 0.00044
|
||
|
67 4PY -0.00018 0.00071 -0.00148 -0.00019 -0.00044
|
||
|
68 4PZ 0.00018 -0.00071 0.00148 0.00019 0.00044
|
||
|
69 5PX 0.00029 -0.00117 0.00299 0.00039 0.00089
|
||
|
70 5PY -0.00029 0.00117 -0.00299 -0.00039 -0.00089
|
||
|
71 5PZ 0.00029 -0.00117 0.00299 0.00039 0.00089
|
||
|
72 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 6D+1 0.00008 -0.00028 0.00072 0.00009 0.00021
|
||
|
74 6D-1 -0.00008 0.00028 -0.00072 -0.00009 -0.00021
|
||
|
75 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 6D-2 -0.00008 0.00028 -0.00072 -0.00009 -0.00021
|
||
|
77 5 H 1S 0.00405 -0.01616 0.03266 0.00413 0.00965
|
||
|
78 2S 0.00628 -0.02525 0.05366 0.00685 0.01587
|
||
|
79 3S 0.00283 -0.01088 0.01994 0.00247 0.00588
|
||
|
80 4PX -0.00018 0.00071 -0.00148 -0.00019 -0.00044
|
||
|
81 4PY 0.00018 -0.00071 0.00148 0.00019 0.00044
|
||
|
82 4PZ 0.00018 -0.00071 0.00148 0.00019 0.00044
|
||
|
83 5PX -0.00029 0.00117 -0.00299 -0.00039 -0.00089
|
||
|
84 5PY 0.00029 -0.00117 0.00299 0.00039 0.00089
|
||
|
85 5PZ 0.00029 -0.00117 0.00299 0.00039 0.00089
|
||
|
86 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
87 6D+1 -0.00008 0.00028 -0.00072 -0.00009 -0.00021
|
||
|
88 6D-1 0.00008 -0.00028 0.00072 0.00009 0.00021
|
||
|
89 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 6D-2 -0.00008 0.00028 -0.00072 -0.00009 -0.00021
|
||
|
6 7 8 9 10
|
||
|
6 6PX 0.86842
|
||
|
7 6PY 0.00000 0.86842
|
||
|
8 6PZ 0.00000 0.00000 0.86842
|
||
|
9 7PX -0.04803 0.00000 0.00000 0.11869
|
||
|
10 7PY 0.00000 -0.04803 0.00000 0.00000 0.11869
|
||
|
11 7PZ 0.00000 0.00000 -0.04803 0.00000 0.00000
|
||
|
12 8PX 0.11705 0.00000 0.00000 0.01302 0.00000
|
||
|
13 8PY 0.00000 0.11705 0.00000 0.00000 0.01302
|
||
|
14 8PZ 0.00000 0.00000 0.11705 0.00000 0.00000
|
||
|
15 9PX -0.01912 0.00000 0.00000 0.04459 0.00000
|
||
|
16 9PY 0.00000 -0.01912 0.00000 0.00000 0.04459
|
||
|
17 9PZ 0.00000 0.00000 -0.01912 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 -0.01096 0.00000 0.00000 0.02480
|
||
|
20 10D-1 -0.01096 0.00000 0.00000 0.02480 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 -0.01096 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 -0.01112 0.00000 0.00000 0.02583
|
||
|
25 11D-1 -0.01112 0.00000 0.00000 0.02583 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 -0.01112 0.00000 0.00000
|
||
|
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|
79 3S -0.00022 0.03177 0.05101 0.03102
|
||
|
80 4PX 0.00001 -0.00100 -0.00160 -0.00091 0.00003
|
||
|
81 4PY -0.00001 0.00100 0.00160 0.00091 -0.00003
|
||
|
82 4PZ -0.00001 0.00100 0.00160 0.00091 -0.00003
|
||
|
83 5PX 0.00002 -0.00084 -0.00137 -0.00066 0.00004
|
||
|
84 5PY -0.00002 0.00084 0.00137 0.00066 -0.00003
|
||
|
85 5PZ -0.00001 0.00084 0.00137 0.00066 -0.00003
|
||
|
86 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
87 6D+1 0.00000 -0.00025 -0.00040 -0.00020 0.00001
|
||
|
88 6D-1 0.00000 0.00025 0.00040 0.00020 -0.00001
|
||
|
89 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 6D-2 0.00000 -0.00025 -0.00040 -0.00020 0.00001
|
||
|
81 82 83 84 85
|
||
|
81 4PY 0.00003
|
||
|
82 4PZ 0.00003 0.00003
|
||
|
83 5PX -0.00003 -0.00003 0.00009
|
||
|
84 5PY 0.00004 0.00003 -0.00003 0.00009
|
||
|
85 5PZ 0.00003 0.00004 -0.00003 0.00003 0.00009
|
||
|
86 6D 0 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
87 6D+1 -0.00001 -0.00001 0.00002 0.00000 -0.00002
|
||
|
88 6D-1 0.00001 0.00001 0.00000 0.00002 0.00002
|
||
|
89 6D+2 0.00000 0.00000 -0.00001 -0.00001 0.00000
|
||
|
90 6D-2 -0.00001 -0.00001 0.00002 -0.00002 0.00000
|
||
|
86 87 88 89 90
|
||
|
86 6D 0 0.00000
|
||
|
87 6D+1 0.00000 0.00000
|
||
|
88 6D-1 0.00000 0.00000 0.00000
|
||
|
89 6D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
90 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
Beta Density Matrix:
|
||
|
1 2 3 4 5
|
||
|
1 1 Si 1S 1.07867
|
||
|
2 2S -0.28756 1.05481
|
||
|
3 3S 0.02959 -0.11408 0.19962
|
||
|
4 4S -0.01194 0.03955 0.02440 0.00588
|
||
|
5 5S 0.00552 -0.02403 0.05884 0.00771 0.01744
|
||
|
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 0.00121 -0.00475 0.00860 0.00106 0.00254
|
||
|
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 0.00405 -0.01616 0.03266 0.00413 0.00965
|
||
|
36 2S 0.00628 -0.02525 0.05366 0.00685 0.01587
|
||
|
37 3S 0.00283 -0.01088 0.01994 0.00247 0.00588
|
||
|
38 4PX -0.00018 0.00071 -0.00148 -0.00019 -0.00044
|
||
|
39 4PY -0.00018 0.00071 -0.00148 -0.00019 -0.00044
|
||
|
40 4PZ -0.00018 0.00071 -0.00148 -0.00019 -0.00044
|
||
|
41 5PX -0.00029 0.00117 -0.00299 -0.00039 -0.00089
|
||
|
42 5PY -0.00029 0.00117 -0.00299 -0.00039 -0.00089
|
||
|
43 5PZ -0.00029 0.00117 -0.00299 -0.00039 -0.00089
|
||
|
44 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 6D+1 0.00008 -0.00028 0.00072 0.00009 0.00021
|
||
|
46 6D-1 0.00008 -0.00028 0.00072 0.00009 0.00021
|
||
|
47 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 6D-2 0.00008 -0.00028 0.00072 0.00009 0.00021
|
||
|
49 3 H 1S 0.00405 -0.01616 0.03266 0.00413 0.00965
|
||
|
50 2S 0.00628 -0.02525 0.05366 0.00685 0.01587
|
||
|
51 3S 0.00283 -0.01088 0.01994 0.00247 0.00588
|
||
|
52 4PX 0.00018 -0.00071 0.00148 0.00019 0.00044
|
||
|
53 4PY 0.00018 -0.00071 0.00148 0.00019 0.00044
|
||
|
54 4PZ -0.00018 0.00071 -0.00148 -0.00019 -0.00044
|
||
|
55 5PX 0.00029 -0.00117 0.00299 0.00039 0.00089
|
||
|
56 5PY 0.00029 -0.00117 0.00299 0.00039 0.00089
|
||
|
57 5PZ -0.00029 0.00117 -0.00299 -0.00039 -0.00089
|
||
|
58 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 6D+1 -0.00008 0.00028 -0.00072 -0.00009 -0.00021
|
||
|
60 6D-1 -0.00008 0.00028 -0.00072 -0.00009 -0.00021
|
||
|
61 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 6D-2 0.00008 -0.00028 0.00072 0.00009 0.00021
|
||
|
63 4 H 1S 0.00405 -0.01616 0.03266 0.00413 0.00965
|
||
|
64 2S 0.00628 -0.02525 0.05366 0.00685 0.01587
|
||
|
65 3S 0.00283 -0.01088 0.01994 0.00247 0.00588
|
||
|
66 4PX 0.00018 -0.00071 0.00148 0.00019 0.00044
|
||
|
67 4PY -0.00018 0.00071 -0.00148 -0.00019 -0.00044
|
||
|
68 4PZ 0.00018 -0.00071 0.00148 0.00019 0.00044
|
||
|
69 5PX 0.00029 -0.00117 0.00299 0.00039 0.00089
|
||
|
70 5PY -0.00029 0.00117 -0.00299 -0.00039 -0.00089
|
||
|
71 5PZ 0.00029 -0.00117 0.00299 0.00039 0.00089
|
||
|
72 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 6D+1 0.00008 -0.00028 0.00072 0.00009 0.00021
|
||
|
74 6D-1 -0.00008 0.00028 -0.00072 -0.00009 -0.00021
|
||
|
75 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 6D-2 -0.00008 0.00028 -0.00072 -0.00009 -0.00021
|
||
|
77 5 H 1S 0.00405 -0.01616 0.03266 0.00413 0.00965
|
||
|
78 2S 0.00628 -0.02525 0.05366 0.00685 0.01587
|
||
|
79 3S 0.00283 -0.01088 0.01994 0.00247 0.00588
|
||
|
80 4PX -0.00018 0.00071 -0.00148 -0.00019 -0.00044
|
||
|
81 4PY 0.00018 -0.00071 0.00148 0.00019 0.00044
|
||
|
82 4PZ 0.00018 -0.00071 0.00148 0.00019 0.00044
|
||
|
83 5PX -0.00029 0.00117 -0.00299 -0.00039 -0.00089
|
||
|
84 5PY 0.00029 -0.00117 0.00299 0.00039 0.00089
|
||
|
85 5PZ 0.00029 -0.00117 0.00299 0.00039 0.00089
|
||
|
86 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
87 6D+1 -0.00008 0.00028 -0.00072 -0.00009 -0.00021
|
||
|
88 6D-1 0.00008 -0.00028 0.00072 0.00009 0.00021
|
||
|
89 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 6D-2 -0.00008 0.00028 -0.00072 -0.00009 -0.00021
|
||
|
6 7 8 9 10
|
||
|
6 6PX 0.86842
|
||
|
7 6PY 0.00000 0.86842
|
||
|
8 6PZ 0.00000 0.00000 0.86842
|
||
|
9 7PX -0.04803 0.00000 0.00000 0.11869
|
||
|
10 7PY 0.00000 -0.04803 0.00000 0.00000 0.11869
|
||
|
11 7PZ 0.00000 0.00000 -0.04803 0.00000 0.00000
|
||
|
12 8PX 0.11705 0.00000 0.00000 0.01302 0.00000
|
||
|
13 8PY 0.00000 0.11705 0.00000 0.00000 0.01302
|
||
|
14 8PZ 0.00000 0.00000 0.11705 0.00000 0.00000
|
||
|
15 9PX -0.01912 0.00000 0.00000 0.04459 0.00000
|
||
|
16 9PY 0.00000 -0.01912 0.00000 0.00000 0.04459
|
||
|
17 9PZ 0.00000 0.00000 -0.01912 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 -0.01096 0.00000 0.00000 0.02480
|
||
|
20 10D-1 -0.01096 0.00000 0.00000 0.02480 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 -0.01096 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 -0.01112 0.00000 0.00000 0.02583
|
||
|
25 11D-1 -0.01112 0.00000 0.00000 0.02583 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 -0.01112 0.00000 0.00000
|
||
|
28 12F 0 0.00000 0.00000 0.00307 0.00000 0.00000
|
||
|
29 12F+1 -0.00188 0.00000 0.00000 0.00420 0.00000
|
||
|
30 12F-1 0.00000 -0.00188 0.00000 0.00000 0.00420
|
||
|
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 0.00243 0.00000 0.00000 -0.00543 0.00000
|
||
|
34 12F-3 0.00000 -0.00243 0.00000 0.00000 0.00543
|
||
|
35 2 H 1S -0.01337 -0.01337 -0.01337 0.03328 0.03328
|
||
|
36 2S -0.02115 -0.02115 -0.02115 0.05329 0.05329
|
||
|
37 3S -0.01390 -0.01390 -0.01390 0.03389 0.03389
|
||
|
38 4PX 0.00019 0.00030 0.00030 -0.00060 -0.00104
|
||
|
39 4PY 0.00030 0.00019 0.00030 -0.00104 -0.00060
|
||
|
40 4PZ 0.00030 0.00030 0.00019 -0.00104 -0.00104
|
||
|
41 5PX -0.00081 0.00022 0.00022 0.00138 -0.00132
|
||
|
42 5PY 0.00022 -0.00081 0.00022 -0.00132 0.00138
|
||
|
43 5PZ 0.00022 0.00022 -0.00081 -0.00132 -0.00132
|
||
|
44 6D 0 -0.00006 -0.00006 0.00011 0.00018 0.00018
|
||
|
45 6D+1 0.00002 -0.00016 0.00002 -0.00002 0.00049
|
||
|
46 6D-1 -0.00016 0.00002 0.00002 0.00049 -0.00002
|
||
|
47 6D+2 0.00010 -0.00010 0.00000 -0.00031 0.00031
|
||
|
48 6D-2 0.00002 0.00002 -0.00016 -0.00002 -0.00002
|
||
|
49 3 H 1S 0.01337 0.01337 -0.01337 -0.03328 -0.03328
|
||
|
50 2S 0.02115 0.02115 -0.02115 -0.05329 -0.05329
|
||
|
51 3S 0.01390 0.01390 -0.01390 -0.03389 -0.03389
|
||
|
52 4PX 0.00019 0.00030 -0.00030 -0.00060 -0.00104
|
||
|
53 4PY 0.00030 0.00019 -0.00030 -0.00104 -0.00060
|
||
|
54 4PZ -0.00030 -0.00030 0.00019 0.00104 0.00104
|
||
|
55 5PX -0.00081 0.00022 -0.00022 0.00138 -0.00132
|
||
|
56 5PY 0.00022 -0.00081 -0.00022 -0.00132 0.00138
|
||
|
57 5PZ -0.00022 -0.00022 -0.00081 0.00132 0.00132
|
||
|
58 6D 0 0.00006 0.00006 0.00011 -0.00018 -0.00018
|
||
|
59 6D+1 0.00002 -0.00016 -0.00002 -0.00002 0.00049
|
||
|
60 6D-1 -0.00016 0.00002 -0.00002 0.00049 -0.00002
|
||
|
61 6D+2 -0.00010 0.00010 0.00000 0.00031 -0.00031
|
||
|
62 6D-2 -0.00002 -0.00002 -0.00016 0.00002 0.00002
|
||
|
63 4 H 1S 0.01337 -0.01337 0.01337 -0.03328 0.03328
|
||
|
64 2S 0.02115 -0.02115 0.02115 -0.05329 0.05329
|
||
|
65 3S 0.01390 -0.01390 0.01390 -0.03389 0.03389
|
||
|
66 4PX 0.00019 -0.00030 0.00030 -0.00060 0.00104
|
||
|
67 4PY -0.00030 0.00019 -0.00030 0.00104 -0.00060
|
||
|
68 4PZ 0.00030 -0.00030 0.00019 -0.00104 0.00104
|
||
|
69 5PX -0.00081 -0.00022 0.00022 0.00138 0.00132
|
||
|
70 5PY -0.00022 -0.00081 -0.00022 0.00132 0.00138
|
||
|
71 5PZ 0.00022 -0.00022 -0.00081 -0.00132 0.00132
|
||
|
72 6D 0 0.00006 -0.00006 -0.00011 -0.00018 0.00018
|
||
|
73 6D+1 -0.00002 -0.00016 -0.00002 0.00002 0.00049
|
||
|
74 6D-1 -0.00016 -0.00002 0.00002 0.00049 0.00002
|
||
|
75 6D+2 -0.00010 -0.00010 0.00000 0.00031 0.00031
|
||
|
76 6D-2 0.00002 -0.00002 -0.00016 -0.00002 0.00002
|
||
|
77 5 H 1S -0.01337 0.01337 0.01337 0.03328 -0.03328
|
||
|
78 2S -0.02115 0.02115 0.02115 0.05329 -0.05329
|
||
|
79 3S -0.01390 0.01390 0.01390 0.03389 -0.03389
|
||
|
80 4PX 0.00019 -0.00030 -0.00030 -0.00060 0.00104
|
||
|
81 4PY -0.00030 0.00019 0.00030 0.00104 -0.00060
|
||
|
82 4PZ -0.00030 0.00030 0.00019 0.00104 -0.00104
|
||
|
83 5PX -0.00081 -0.00022 -0.00022 0.00138 0.00132
|
||
|
84 5PY -0.00022 -0.00081 0.00022 0.00132 0.00138
|
||
|
85 5PZ -0.00022 0.00022 -0.00081 0.00132 -0.00132
|
||
|
86 6D 0 -0.00006 0.00006 -0.00011 0.00018 -0.00018
|
||
|
87 6D+1 -0.00002 -0.00016 0.00002 0.00002 0.00049
|
||
|
88 6D-1 -0.00016 -0.00002 -0.00002 0.00049 0.00002
|
||
|
89 6D+2 0.00010 0.00010 0.00000 -0.00031 -0.00031
|
||
|
90 6D-2 -0.00002 0.00002 -0.00016 0.00002 -0.00002
|
||
|
11 12 13 14 15
|
||
|
11 7PZ 0.11869
|
||
|
12 8PX 0.00000 0.01905
|
||
|
13 8PY 0.00000 0.00000 0.01905
|
||
|
14 8PZ 0.01302 0.00000 0.00000 0.01905
|
||
|
15 9PX 0.00000 0.00474 0.00000 0.00000 0.01675
|
||
|
16 9PY 0.00000 0.00000 0.00474 0.00000 0.00000
|
||
|
17 9PZ 0.04459 0.00000 0.00000 0.00474 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00259 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00259 0.00000 0.00000 0.00932
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.02480 0.00000 0.00000 0.00259 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00274 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00274 0.00000 0.00000 0.00970
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.02583 0.00000 0.00000 0.00274 0.00000
|
||
|
28 12F 0 -0.00686 0.00000 0.00000 -0.00071 0.00000
|
||
|
29 12F+1 0.00000 0.00044 0.00000 0.00000 0.00158
|
||
|
30 12F-1 0.00000 0.00000 0.00044 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 -0.00056 0.00000 0.00000 -0.00204
|
||
|
34 12F-3 0.00000 0.00000 0.00056 0.00000 0.00000
|
||
|
35 2 H 1S 0.03328 0.00366 0.00366 0.00366 0.01250
|
||
|
36 2S 0.05329 0.00591 0.00591 0.00591 0.02002
|
||
|
37 3S 0.03389 0.00369 0.00369 0.00369 0.01273
|
||
|
38 4PX -0.00104 -0.00007 -0.00013 -0.00013 -0.00022
|
||
|
39 4PY -0.00104 -0.00013 -0.00007 -0.00013 -0.00039
|
||
|
40 4PZ -0.00060 -0.00013 -0.00013 -0.00007 -0.00039
|
||
|
41 5PX -0.00132 0.00012 -0.00019 -0.00019 0.00052
|
||
|
42 5PY -0.00132 -0.00019 0.00012 -0.00019 -0.00050
|
||
|
43 5PZ 0.00138 -0.00019 -0.00019 0.00012 -0.00050
|
||
|
44 6D 0 -0.00036 0.00002 0.00002 -0.00004 0.00007
|
||
|
45 6D+1 -0.00002 0.00000 0.00006 0.00000 -0.00001
|
||
|
46 6D-1 -0.00002 0.00006 0.00000 0.00000 0.00018
|
||
|
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|
65 3S -0.00768 -0.00028 -0.00002 0.00002 -0.00085
|
||
|
66 4PX -0.00028 0.00000 0.00000 0.00000 -0.00001
|
||
|
67 4PY 0.00002 0.00000 -0.00001 0.00001 0.00001
|
||
|
68 4PZ -0.00002 0.00000 0.00001 -0.00001 -0.00001
|
||
|
69 5PX -0.00085 -0.00001 -0.00001 0.00001 0.00003
|
||
|
70 5PY -0.00069 -0.00003 -0.00003 0.00004 -0.00003
|
||
|
71 5PZ 0.00069 0.00003 0.00004 -0.00003 0.00003
|
||
|
72 6D 0 0.00010 0.00000 0.00000 0.00000 0.00000
|
||
|
73 6D+1 -0.00007 0.00000 0.00000 0.00000 0.00001
|
||
|
74 6D-1 -0.00022 -0.00001 -0.00001 0.00001 -0.00001
|
||
|
75 6D+2 -0.00018 0.00000 0.00000 0.00001 0.00000
|
||
|
76 6D-2 0.00007 0.00000 0.00000 0.00000 -0.00001
|
||
|
77 5 H 1S -0.00624 0.00008 -0.00017 -0.00008 0.00088
|
||
|
78 2S -0.00985 0.00013 -0.00027 -0.00013 0.00143
|
||
|
79 3S -0.00768 -0.00002 -0.00028 0.00002 0.00069
|
||
|
80 4PX 0.00002 -0.00001 0.00000 0.00001 -0.00003
|
||
|
81 4PY -0.00028 0.00000 0.00000 0.00000 0.00003
|
||
|
82 4PZ -0.00002 0.00001 0.00000 -0.00001 0.00004
|
||
|
83 5PX -0.00069 -0.00003 -0.00003 0.00004 -0.00003
|
||
|
84 5PY -0.00085 -0.00001 -0.00001 0.00001 0.00003
|
||
|
85 5PZ 0.00069 0.00004 0.00003 -0.00003 0.00009
|
||
|
86 6D 0 0.00010 0.00000 0.00000 0.00000 0.00001
|
||
|
87 6D+1 -0.00022 -0.00001 -0.00001 0.00001 -0.00002
|
||
|
88 6D-1 -0.00007 0.00000 0.00000 0.00000 0.00002
|
||
|
89 6D+2 0.00018 0.00000 0.00000 -0.00001 0.00000
|
||
|
90 6D-2 0.00007 0.00000 0.00000 0.00000 0.00000
|
||
|
56 57 58 59 60
|
||
|
56 5PY 0.00009
|
||
|
57 5PZ -0.00003 0.00009
|
||
|
58 6D 0 0.00000 -0.00001 0.00000
|
||
|
59 6D+1 0.00000 0.00002 0.00000 0.00000
|
||
|
60 6D-1 -0.00002 0.00002 0.00000 0.00000 0.00000
|
||
|
61 6D+2 -0.00001 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 0.00088 -0.00088 0.00010 0.00002 -0.00026
|
||
|
64 2S 0.00143 -0.00143 0.00016 0.00003 -0.00043
|
||
|
65 3S 0.00069 -0.00069 0.00010 0.00007 -0.00022
|
||
|
66 4PX 0.00003 -0.00003 0.00000 0.00000 -0.00001
|
||
|
67 4PY -0.00003 0.00004 0.00000 0.00000 0.00001
|
||
|
68 4PZ 0.00004 -0.00003 0.00000 0.00000 -0.00001
|
||
|
69 5PX 0.00003 -0.00003 0.00000 -0.00001 -0.00001
|
||
|
70 5PY -0.00003 0.00009 -0.00001 0.00002 0.00002
|
||
|
71 5PZ 0.00009 -0.00003 0.00000 0.00000 -0.00002
|
||
|
72 6D 0 0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
73 6D+1 0.00002 0.00000 0.00000 0.00000 0.00000
|
||
|
74 6D-1 -0.00002 0.00002 0.00000 0.00000 0.00000
|
||
|
75 6D+2 0.00000 0.00001 0.00000 0.00000 0.00000
|
||
|
76 6D-2 0.00000 0.00002 0.00000 0.00000 0.00000
|
||
|
77 5 H 1S -0.00064 -0.00088 0.00010 -0.00026 0.00002
|
||
|
78 2S -0.00100 -0.00143 0.00016 -0.00043 0.00003
|
||
|
79 3S -0.00085 -0.00069 0.00010 -0.00022 0.00007
|
||
|
80 4PX 0.00001 0.00004 0.00000 0.00001 0.00000
|
||
|
81 4PY -0.00001 -0.00003 0.00000 -0.00001 0.00000
|
||
|
82 4PZ -0.00001 -0.00003 0.00000 -0.00001 0.00000
|
||
|
83 5PX -0.00003 0.00009 -0.00001 0.00002 0.00002
|
||
|
84 5PY 0.00003 -0.00003 0.00000 -0.00001 -0.00001
|
||
|
85 5PZ 0.00003 -0.00003 0.00000 -0.00002 0.00000
|
||
|
86 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
87 6D+1 -0.00001 0.00002 0.00000 0.00000 0.00000
|
||
|
88 6D-1 0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
89 6D+2 0.00000 -0.00001 0.00000 0.00000 0.00000
|
||
|
90 6D-2 -0.00001 0.00002 0.00000 0.00000 0.00000
|
||
|
61 62 63 64 65
|
||
|
61 6D+2 0.00000
|
||
|
62 6D-2 0.00000 0.00000
|
||
|
63 4 H 1S -0.00017 -0.00002 0.03334
|
||
|
64 2S -0.00028 -0.00003 0.05362 0.08622
|
||
|
65 3S -0.00018 -0.00007 0.03177 0.05101 0.03102
|
||
|
66 4PX 0.00000 0.00000 0.00100 0.00160 0.00091
|
||
|
67 4PY 0.00000 0.00000 -0.00100 -0.00160 -0.00091
|
||
|
68 4PZ -0.00001 0.00000 0.00100 0.00160 0.00091
|
||
|
69 5PX 0.00000 0.00001 0.00084 0.00137 0.00066
|
||
|
70 5PY 0.00000 0.00000 -0.00084 -0.00137 -0.00066
|
||
|
71 5PZ -0.00001 0.00002 0.00084 0.00137 0.00066
|
||
|
72 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 6D+1 0.00000 0.00000 0.00025 0.00040 0.00020
|
||
|
74 6D-1 0.00000 0.00000 -0.00025 -0.00040 -0.00020
|
||
|
75 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 6D-2 0.00000 0.00000 -0.00025 -0.00040 -0.00020
|
||
|
77 5 H 1S 0.00017 -0.00002 -0.00398 -0.00615 -0.00624
|
||
|
78 2S 0.00028 -0.00003 -0.00615 -0.00947 -0.00985
|
||
|
79 3S 0.00018 -0.00007 -0.00624 -0.00985 -0.00768
|
||
|
80 4PX 0.00000 0.00000 -0.00008 -0.00013 0.00002
|
||
|
81 4PY 0.00000 0.00000 0.00008 0.00013 -0.00002
|
||
|
82 4PZ 0.00001 0.00000 -0.00017 -0.00027 -0.00028
|
||
|
83 5PX 0.00000 0.00000 -0.00088 -0.00143 -0.00069
|
||
|
84 5PY 0.00000 0.00001 0.00088 0.00143 0.00069
|
||
|
85 5PZ 0.00001 0.00002 -0.00064 -0.00100 -0.00085
|
||
|
86 6D 0 0.00000 0.00000 -0.00020 -0.00032 -0.00020
|
||
|
87 6D+1 0.00000 0.00000 0.00002 0.00003 0.00007
|
||
|
88 6D-1 0.00000 0.00000 -0.00002 -0.00003 -0.00007
|
||
|
89 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 6D-2 0.00000 0.00000 -0.00026 -0.00043 -0.00022
|
||
|
66 67 68 69 70
|
||
|
66 4PX 0.00003
|
||
|
67 4PY -0.00003 0.00003
|
||
|
68 4PZ 0.00003 -0.00003 0.00003
|
||
|
69 5PX 0.00004 -0.00003 0.00003 0.00009
|
||
|
70 5PY -0.00003 0.00004 -0.00003 -0.00003 0.00009
|
||
|
71 5PZ 0.00003 -0.00003 0.00004 0.00003 -0.00003
|
||
|
72 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 6D+1 0.00001 -0.00001 0.00001 0.00002 0.00000
|
||
|
74 6D-1 -0.00001 0.00001 -0.00001 0.00000 0.00002
|
||
|
75 6D+2 0.00000 0.00000 0.00000 0.00001 0.00001
|
||
|
76 6D-2 -0.00001 0.00001 -0.00001 -0.00002 0.00002
|
||
|
77 5 H 1S 0.00008 -0.00008 -0.00017 0.00088 -0.00088
|
||
|
78 2S 0.00013 -0.00013 -0.00027 0.00143 -0.00143
|
||
|
79 3S -0.00002 0.00002 -0.00028 0.00069 -0.00069
|
||
|
80 4PX -0.00001 0.00001 0.00000 -0.00003 0.00004
|
||
|
81 4PY 0.00001 -0.00001 0.00000 0.00004 -0.00003
|
||
|
82 4PZ 0.00000 0.00000 0.00000 0.00003 -0.00003
|
||
|
83 5PX -0.00003 0.00004 -0.00003 -0.00003 0.00009
|
||
|
84 5PY 0.00004 -0.00003 0.00003 0.00009 -0.00003
|
||
|
85 5PZ -0.00001 0.00001 -0.00001 0.00003 -0.00003
|
||
|
86 6D 0 -0.00001 0.00001 0.00000 0.00000 0.00000
|
||
|
87 6D+1 0.00000 0.00000 0.00000 0.00000 0.00002
|
||
|
88 6D-1 0.00000 0.00000 0.00000 0.00002 0.00000
|
||
|
89 6D+2 0.00000 0.00000 0.00000 -0.00001 -0.00001
|
||
|
90 6D-2 -0.00001 0.00001 -0.00001 -0.00002 0.00002
|
||
|
71 72 73 74 75
|
||
|
71 5PZ 0.00009
|
||
|
72 6D 0 0.00001 0.00000
|
||
|
73 6D+1 0.00002 0.00000 0.00000
|
||
|
74 6D-1 -0.00002 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
|
||
|
77 5 H 1S -0.00064 -0.00020 -0.00002 0.00002 0.00000
|
||
|
78 2S -0.00100 -0.00032 -0.00003 0.00003 0.00000
|
||
|
79 3S -0.00085 -0.00020 -0.00007 0.00007 0.00000
|
||
|
80 4PX 0.00001 0.00001 0.00000 0.00000 0.00000
|
||
|
81 4PY -0.00001 -0.00001 0.00000 0.00000 0.00000
|
||
|
82 4PZ -0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
83 5PX -0.00003 0.00000 0.00000 0.00002 0.00001
|
||
|
84 5PY 0.00003 0.00000 0.00002 0.00000 0.00001
|
||
|
85 5PZ 0.00003 0.00000 0.00001 -0.00001 0.00000
|
||
|
86 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
87 6D+1 -0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
88 6D-1 0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
89 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 6D-2 -0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
76 77 78 79 80
|
||
|
76 6D-2 0.00000
|
||
|
77 5 H 1S -0.00026 0.03334
|
||
|
78 2S -0.00043 0.05362 0.08622
|
||
|
79 3S -0.00022 0.03177 0.05101 0.03102
|
||
|
80 4PX 0.00001 -0.00100 -0.00160 -0.00091 0.00003
|
||
|
81 4PY -0.00001 0.00100 0.00160 0.00091 -0.00003
|
||
|
82 4PZ -0.00001 0.00100 0.00160 0.00091 -0.00003
|
||
|
83 5PX 0.00002 -0.00084 -0.00137 -0.00066 0.00004
|
||
|
84 5PY -0.00002 0.00084 0.00137 0.00066 -0.00003
|
||
|
85 5PZ -0.00001 0.00084 0.00137 0.00066 -0.00003
|
||
|
86 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
87 6D+1 0.00000 -0.00025 -0.00040 -0.00020 0.00001
|
||
|
88 6D-1 0.00000 0.00025 0.00040 0.00020 -0.00001
|
||
|
89 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 6D-2 0.00000 -0.00025 -0.00040 -0.00020 0.00001
|
||
|
81 82 83 84 85
|
||
|
81 4PY 0.00003
|
||
|
82 4PZ 0.00003 0.00003
|
||
|
83 5PX -0.00003 -0.00003 0.00009
|
||
|
84 5PY 0.00004 0.00003 -0.00003 0.00009
|
||
|
85 5PZ 0.00003 0.00004 -0.00003 0.00003 0.00009
|
||
|
86 6D 0 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
87 6D+1 -0.00001 -0.00001 0.00002 0.00000 -0.00002
|
||
|
88 6D-1 0.00001 0.00001 0.00000 0.00002 0.00002
|
||
|
89 6D+2 0.00000 0.00000 -0.00001 -0.00001 0.00000
|
||
|
90 6D-2 -0.00001 -0.00001 0.00002 -0.00002 0.00000
|
||
|
86 87 88 89 90
|
||
|
86 6D 0 0.00000
|
||
|
87 6D+1 0.00000 0.00000
|
||
|
88 6D-1 0.00000 0.00000 0.00000
|
||
|
89 6D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
90 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
Full Mulliken population analysis:
|
||
|
1 2 3 4 5
|
||
|
1 1 Si 1S 2.15733
|
||
|
2 2S -0.15386 2.10962
|
||
|
3 3S -0.00199 -0.02859 0.39924
|
||
|
4 4S -0.00276 0.05232 0.03620 0.01175
|
||
|
5 5S 0.00037 -0.01137 0.10112 0.00944 0.03488
|
||
|
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 0.01035 0.00052 0.00340
|
||
|
36 2S 0.00010 -0.00327 0.04039 0.00311 0.01360
|
||
|
37 3S 0.00010 -0.00286 0.02188 0.00178 0.00818
|
||
|
38 4PX 0.00000 -0.00001 0.00021 0.00002 0.00003
|
||
|
39 4PY 0.00000 -0.00001 0.00021 0.00002 0.00003
|
||
|
40 4PZ 0.00000 -0.00001 0.00021 0.00002 0.00003
|
||
|
41 5PX 0.00001 -0.00020 0.00131 0.00017 0.00024
|
||
|
42 5PY 0.00001 -0.00020 0.00131 0.00017 0.00024
|
||
|
43 5PZ 0.00001 -0.00020 0.00131 0.00017 0.00024
|
||
|
44 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 6D+1 0.00000 -0.00001 0.00006 0.00001 0.00000
|
||
|
46 6D-1 0.00000 -0.00001 0.00006 0.00001 0.00000
|
||
|
47 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 6D-2 0.00000 -0.00001 0.00006 0.00001 0.00000
|
||
|
49 3 H 1S 0.00000 -0.00010 0.01035 0.00052 0.00340
|
||
|
50 2S 0.00010 -0.00327 0.04039 0.00311 0.01360
|
||
|
51 3S 0.00010 -0.00286 0.02188 0.00178 0.00818
|
||
|
52 4PX 0.00000 -0.00001 0.00021 0.00002 0.00003
|
||
|
53 4PY 0.00000 -0.00001 0.00021 0.00002 0.00003
|
||
|
54 4PZ 0.00000 -0.00001 0.00021 0.00002 0.00003
|
||
|
55 5PX 0.00001 -0.00020 0.00131 0.00017 0.00024
|
||
|
56 5PY 0.00001 -0.00020 0.00131 0.00017 0.00024
|
||
|
57 5PZ 0.00001 -0.00020 0.00131 0.00017 0.00024
|
||
|
58 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 6D+1 0.00000 -0.00001 0.00006 0.00001 0.00000
|
||
|
60 6D-1 0.00000 -0.00001 0.00006 0.00001 0.00000
|
||
|
61 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 6D-2 0.00000 -0.00001 0.00006 0.00001 0.00000
|
||
|
63 4 H 1S 0.00000 -0.00010 0.01035 0.00052 0.00340
|
||
|
64 2S 0.00010 -0.00327 0.04039 0.00311 0.01360
|
||
|
65 3S 0.00010 -0.00286 0.02188 0.00178 0.00818
|
||
|
66 4PX 0.00000 -0.00001 0.00021 0.00002 0.00003
|
||
|
67 4PY 0.00000 -0.00001 0.00021 0.00002 0.00003
|
||
|
68 4PZ 0.00000 -0.00001 0.00021 0.00002 0.00003
|
||
|
69 5PX 0.00001 -0.00020 0.00131 0.00017 0.00024
|
||
|
70 5PY 0.00001 -0.00020 0.00131 0.00017 0.00024
|
||
|
71 5PZ 0.00001 -0.00020 0.00131 0.00017 0.00024
|
||
|
72 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 6D+1 0.00000 -0.00001 0.00006 0.00001 0.00000
|
||
|
74 6D-1 0.00000 -0.00001 0.00006 0.00001 0.00000
|
||
|
75 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 6D-2 0.00000 -0.00001 0.00006 0.00001 0.00000
|
||
|
77 5 H 1S 0.00000 -0.00010 0.01035 0.00052 0.00340
|
||
|
78 2S 0.00010 -0.00327 0.04039 0.00311 0.01360
|
||
|
79 3S 0.00010 -0.00286 0.02188 0.00178 0.00818
|
||
|
80 4PX 0.00000 -0.00001 0.00021 0.00002 0.00003
|
||
|
81 4PY 0.00000 -0.00001 0.00021 0.00002 0.00003
|
||
|
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54 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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55 5PX 0.00000 0.00001 0.00000 0.00000 0.00000
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56 5PY 0.00001 0.00000 0.00000 0.00000 0.00000
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57 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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58 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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59 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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60 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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61 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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62 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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63 4 H 1S 0.00001 0.00000 0.00001 0.00000 0.00000
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64 2S 0.00013 0.00000 0.00013 0.00000 0.00001
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65 3S 0.00016 0.00000 0.00016 0.00000 0.00001
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66 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
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67 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
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68 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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69 5PX 0.00000 0.00000 0.00001 0.00000 0.00000
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70 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
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71 5PZ 0.00001 0.00000 0.00000 0.00000 0.00000
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72 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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73 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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74 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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75 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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76 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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77 5 H 1S 0.00000 0.00001 0.00001 0.00000 0.00000
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78 2S 0.00000 0.00013 0.00013 0.00000 0.00000
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79 3S 0.00000 0.00016 0.00016 0.00000 0.00000
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80 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
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81 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
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82 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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83 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
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84 5PY 0.00000 0.00000 0.00001 0.00000 0.00000
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85 5PZ 0.00000 0.00001 0.00000 0.00000 0.00000
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86 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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87 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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88 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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89 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
90 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 47 48 49 50
|
||
|
46 6D-1 0.00001
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|
47 6D+2 0.00000 0.00000
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|
48 6D-2 0.00000 0.00000 0.00001
|
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|
49 3 H 1S 0.00000 0.00000 0.00000 0.06669
|
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|
50 2S 0.00000 0.00000 0.00001 0.07574 0.17244
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51 3S 0.00000 0.00000 0.00001 0.02373 0.08047
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|
52 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
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53 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
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54 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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55 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
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56 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
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57 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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58 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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59 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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60 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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61 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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62 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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63 4 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00004
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64 2S 0.00000 0.00000 0.00000 -0.00004 -0.00063
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|
65 3S 0.00000 0.00000 0.00000 -0.00064 -0.00303
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66 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
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67 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
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68 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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69 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
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70 5PY 0.00000 0.00000 0.00000 0.00001 0.00013
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|
71 5PZ 0.00000 0.00000 0.00000 0.00001 0.00013
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|
72 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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|
73 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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|
74 6D-1 0.00000 0.00000 0.00000 0.00000 0.00001
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|
75 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
76 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
77 5 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00004
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|
78 2S 0.00001 0.00000 0.00000 -0.00004 -0.00063
|
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|
79 3S 0.00001 0.00000 0.00000 -0.00064 -0.00303
|
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|
80 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
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|
81 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
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|
82 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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|
83 5PX 0.00000 0.00000 0.00000 0.00001 0.00013
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|
84 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 5PZ 0.00000 0.00000 0.00000 0.00001 0.00013
|
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|
86 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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|
87 6D+1 0.00000 0.00000 0.00000 0.00000 0.00001
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|
88 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 52 53 54 55
|
||
|
51 3S 0.06204
|
||
|
52 4PX 0.00000 0.00006
|
||
|
53 4PY 0.00000 0.00000 0.00006
|
||
|
54 4PZ 0.00000 0.00000 0.00000 0.00006
|
||
|
55 5PX 0.00000 0.00005 0.00000 0.00000 0.00018
|
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|
56 5PY 0.00000 0.00000 0.00005 0.00000 0.00000
|
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|
57 5PZ 0.00000 0.00000 0.00000 0.00005 0.00000
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58 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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|
59 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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60 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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61 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
62 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
63 4 H 1S -0.00064 0.00000 0.00000 0.00000 0.00000
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|
64 2S -0.00303 0.00000 0.00000 0.00000 0.00000
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65 3S -0.00525 0.00000 0.00000 0.00000 0.00000
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66 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
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67 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
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68 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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69 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
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|
70 5PY 0.00016 0.00000 0.00000 0.00000 0.00000
|
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|
71 5PZ 0.00016 0.00000 0.00000 0.00000 0.00000
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72 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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73 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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74 6D-1 0.00001 0.00000 0.00000 0.00000 0.00000
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|
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
|
||
|
77 5 H 1S -0.00064 0.00000 0.00000 0.00000 0.00001
|
||
|
78 2S -0.00303 0.00000 0.00000 0.00000 0.00013
|
||
|
79 3S -0.00525 0.00000 0.00000 0.00000 0.00016
|
||
|
80 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
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|
81 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 5PX 0.00016 0.00000 0.00000 0.00000 0.00000
|
||
|
84 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 5PZ 0.00016 0.00000 0.00000 0.00000 0.00001
|
||
|
86 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
87 6D+1 0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
88 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 57 58 59 60
|
||
|
56 5PY 0.00018
|
||
|
57 5PZ 0.00000 0.00018
|
||
|
58 6D 0 0.00000 0.00000 0.00000
|
||
|
59 6D+1 0.00000 0.00000 0.00000 0.00001
|
||
|
60 6D-1 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
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 0.00001 0.00001 0.00000 0.00000 0.00000
|
||
|
64 2S 0.00013 0.00013 0.00000 0.00000 0.00001
|
||
|
65 3S 0.00016 0.00016 0.00000 0.00000 0.00001
|
||
|
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 0.00001 0.00000 0.00000 0.00000
|
||
|
71 5PZ 0.00001 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
|
||
|
77 5 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000
|
||
|
78 2S 0.00000 0.00013 0.00000 0.00001 0.00000
|
||
|
79 3S 0.00000 0.00016 0.00000 0.00001 0.00000
|
||
|
80 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 5PX 0.00000 0.00001 0.00000 0.00000 0.00000
|
||
|
84 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
86 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
87 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 6D-2 0.00000 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 0.00000 0.00000 0.06669
|
||
|
64 2S 0.00000 0.00000 0.07574 0.17244
|
||
|
65 3S 0.00000 0.00000 0.02373 0.08047 0.06204
|
||
|
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
|
||
|
77 5 H 1S 0.00000 0.00000 0.00000 -0.00004 -0.00064
|
||
|
78 2S 0.00000 0.00000 -0.00004 -0.00063 -0.00303
|
||
|
79 3S 0.00000 0.00000 -0.00064 -0.00303 -0.00525
|
||
|
80 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 5PX 0.00000 0.00000 0.00001 0.00013 0.00016
|
||
|
84 5PY 0.00000 0.00000 0.00001 0.00013 0.00016
|
||
|
85 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
86 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
87 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 6D-2 0.00000 0.00000 0.00000 0.00001 0.00001
|
||
|
66 67 68 69 70
|
||
|
66 4PX 0.00006
|
||
|
67 4PY 0.00000 0.00006
|
||
|
68 4PZ 0.00000 0.00000 0.00006
|
||
|
69 5PX 0.00005 0.00000 0.00000 0.00018
|
||
|
70 5PY 0.00000 0.00005 0.00000 0.00000 0.00018
|
||
|
71 5PZ 0.00000 0.00000 0.00005 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
|
||
|
77 5 H 1S 0.00000 0.00000 0.00000 0.00001 0.00001
|
||
|
78 2S 0.00000 0.00000 0.00000 0.00013 0.00013
|
||
|
79 3S 0.00000 0.00000 0.00000 0.00016 0.00016
|
||
|
80 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 5PX 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
84 5PY 0.00000 0.00000 0.00000 0.00001 0.00000
|
||
|
85 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
86 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
87 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 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 0.00001
|
||
|
74 6D-1 0.00000 0.00000 0.00000 0.00001
|
||
|
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
|
||
|
77 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
86 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
87 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 77 78 79 80
|
||
|
76 6D-2 0.00001
|
||
|
77 5 H 1S 0.00000 0.06669
|
||
|
78 2S 0.00001 0.07574 0.17244
|
||
|
79 3S 0.00001 0.02373 0.08047 0.06204
|
||
|
80 4PX 0.00000 0.00000 0.00000 0.00000 0.00006
|
||
|
81 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 5PX 0.00000 0.00000 0.00000 0.00000 0.00005
|
||
|
84 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
86 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
87 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 82 83 84 85
|
||
|
81 4PY 0.00006
|
||
|
82 4PZ 0.00000 0.00006
|
||
|
83 5PX 0.00000 0.00000 0.00018
|
||
|
84 5PY 0.00005 0.00000 0.00000 0.00018
|
||
|
85 5PZ 0.00000 0.00005 0.00000 0.00000 0.00018
|
||
|
86 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
87 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
86 87 88 89 90
|
||
|
86 6D 0 0.00000
|
||
|
87 6D+1 0.00000 0.00001
|
||
|
88 6D-1 0.00000 0.00000 0.00001
|
||
|
89 6D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
90 6D-2 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
Gross orbital populations:
|
||
|
Total Alpha Beta Spin
|
||
|
1 1 Si 1S 1.99997 0.99999 0.99999 0.00000
|
||
|
2 2S 1.94064 0.97032 0.97032 0.00000
|
||
|
3 3S 0.81550 0.40775 0.40775 0.00000
|
||
|
4 4S 0.13098 0.06549 0.06549 0.00000
|
||
|
5 5S 0.23839 0.11920 0.11920 0.00000
|
||
|
6 6PX 1.84379 0.92189 0.92189 0.00000
|
||
|
7 6PY 1.84379 0.92189 0.92189 0.00000
|
||
|
8 6PZ 1.84379 0.92189 0.92189 0.00000
|
||
|
9 7PX 0.54203 0.27101 0.27101 0.00000
|
||
|
10 7PY 0.54203 0.27101 0.27101 0.00000
|
||
|
11 7PZ 0.54203 0.27101 0.27101 0.00000
|
||
|
12 8PX 0.19242 0.09621 0.09621 0.00000
|
||
|
13 8PY 0.19242 0.09621 0.09621 0.00000
|
||
|
14 8PZ 0.19242 0.09621 0.09621 0.00000
|
||
|
15 9PX 0.19726 0.09863 0.09863 0.00000
|
||
|
16 9PY 0.19726 0.09863 0.09863 0.00000
|
||
|
17 9PZ 0.19726 0.09863 0.09863 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.06248 0.03124 0.03124 0.00000
|
||
|
20 10D-1 0.06248 0.03124 0.03124 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.06248 0.03124 0.03124 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.04503 0.02252 0.02252 0.00000
|
||
|
25 11D-1 0.04503 0.02252 0.02252 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.04503 0.02252 0.02252 0.00000
|
||
|
28 12F 0 0.00595 0.00297 0.00297 0.00000
|
||
|
29 12F+1 0.00223 0.00111 0.00111 0.00000
|
||
|
30 12F-1 0.00223 0.00111 0.00111 0.00000
|
||
|
31 12F+2 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12F-2 0.00827 0.00414 0.00414 0.00000
|
||
|
33 12F+3 0.00372 0.00186 0.00186 0.00000
|
||
|
34 12F-3 0.00372 0.00186 0.00186 0.00000
|
||
|
35 2 H 1S 0.24048 0.12024 0.12024 0.00000
|
||
|
36 2S 0.54122 0.27061 0.27061 0.00000
|
||
|
37 3S 0.25311 0.12656 0.12656 0.00000
|
||
|
38 4PX 0.00092 0.00046 0.00046 0.00000
|
||
|
39 4PY 0.00092 0.00046 0.00046 0.00000
|
||
|
40 4PZ 0.00092 0.00046 0.00046 0.00000
|
||
|
41 5PX 0.00386 0.00193 0.00193 0.00000
|
||
|
42 5PY 0.00386 0.00193 0.00193 0.00000
|
||
|
43 5PZ 0.00386 0.00193 0.00193 0.00000
|
||
|
44 6D 0 0.00008 0.00004 0.00004 0.00000
|
||
|
45 6D+1 0.00019 0.00009 0.00009 0.00000
|
||
|
46 6D-1 0.00019 0.00009 0.00009 0.00000
|
||
|
47 6D+2 0.00008 0.00004 0.00004 0.00000
|
||
|
48 6D-2 0.00019 0.00009 0.00009 0.00000
|
||
|
49 3 H 1S 0.24048 0.12024 0.12024 0.00000
|
||
|
50 2S 0.54122 0.27061 0.27061 0.00000
|
||
|
51 3S 0.25311 0.12656 0.12656 0.00000
|
||
|
52 4PX 0.00092 0.00046 0.00046 0.00000
|
||
|
53 4PY 0.00092 0.00046 0.00046 0.00000
|
||
|
54 4PZ 0.00092 0.00046 0.00046 0.00000
|
||
|
55 5PX 0.00386 0.00193 0.00193 0.00000
|
||
|
56 5PY 0.00386 0.00193 0.00193 0.00000
|
||
|
57 5PZ 0.00386 0.00193 0.00193 0.00000
|
||
|
58 6D 0 0.00008 0.00004 0.00004 0.00000
|
||
|
59 6D+1 0.00019 0.00009 0.00009 0.00000
|
||
|
60 6D-1 0.00019 0.00009 0.00009 0.00000
|
||
|
61 6D+2 0.00008 0.00004 0.00004 0.00000
|
||
|
62 6D-2 0.00019 0.00009 0.00009 0.00000
|
||
|
63 4 H 1S 0.24048 0.12024 0.12024 0.00000
|
||
|
64 2S 0.54122 0.27061 0.27061 0.00000
|
||
|
65 3S 0.25311 0.12656 0.12656 0.00000
|
||
|
66 4PX 0.00092 0.00046 0.00046 0.00000
|
||
|
67 4PY 0.00092 0.00046 0.00046 0.00000
|
||
|
68 4PZ 0.00092 0.00046 0.00046 0.00000
|
||
|
69 5PX 0.00386 0.00193 0.00193 0.00000
|
||
|
70 5PY 0.00386 0.00193 0.00193 0.00000
|
||
|
71 5PZ 0.00386 0.00193 0.00193 0.00000
|
||
|
72 6D 0 0.00008 0.00004 0.00004 0.00000
|
||
|
73 6D+1 0.00019 0.00009 0.00009 0.00000
|
||
|
74 6D-1 0.00019 0.00009 0.00009 0.00000
|
||
|
75 6D+2 0.00008 0.00004 0.00004 0.00000
|
||
|
76 6D-2 0.00019 0.00009 0.00009 0.00000
|
||
|
77 5 H 1S 0.24048 0.12024 0.12024 0.00000
|
||
|
78 2S 0.54122 0.27061 0.27061 0.00000
|
||
|
79 3S 0.25311 0.12656 0.12656 0.00000
|
||
|
80 4PX 0.00092 0.00046 0.00046 0.00000
|
||
|
81 4PY 0.00092 0.00046 0.00046 0.00000
|
||
|
82 4PZ 0.00092 0.00046 0.00046 0.00000
|
||
|
83 5PX 0.00386 0.00193 0.00193 0.00000
|
||
|
84 5PY 0.00386 0.00193 0.00193 0.00000
|
||
|
85 5PZ 0.00386 0.00193 0.00193 0.00000
|
||
|
86 6D 0 0.00008 0.00004 0.00004 0.00000
|
||
|
87 6D+1 0.00019 0.00009 0.00009 0.00000
|
||
|
88 6D-1 0.00019 0.00009 0.00009 0.00000
|
||
|
89 6D+2 0.00008 0.00004 0.00004 0.00000
|
||
|
90 6D-2 0.00019 0.00009 0.00009 0.00000
|
||
|
Condensed to atoms (all electrons):
|
||
|
1 2 3 4 5
|
||
|
1 Si 12.105344 0.423821 0.423821 0.423821 0.423821
|
||
|
2 H 0.423821 0.662118 -0.012032 -0.012032 -0.012032
|
||
|
3 H 0.423821 -0.012032 0.662118 -0.012032 -0.012032
|
||
|
4 H 0.423821 -0.012032 -0.012032 0.662118 -0.012032
|
||
|
5 H 0.423821 -0.012032 -0.012032 -0.012032 0.662118
|
||
|
Atomic-Atomic Spin Densities.
|
||
|
1 2 3 4 5
|
||
|
1 Si 0.000000 0.000000 0.000000 0.000000 0.000000
|
||
|
2 H 0.000000 0.000000 0.000000 0.000000 0.000000
|
||
|
3 H 0.000000 0.000000 0.000000 0.000000 0.000000
|
||
|
4 H 0.000000 0.000000 0.000000 0.000000 0.000000
|
||
|
5 H 0.000000 0.000000 0.000000 0.000000 0.000000
|
||
|
Mulliken charges and spin densities:
|
||
|
1 2
|
||
|
1 Si 0.199373 0.000000
|
||
|
2 H -0.049843 0.000000
|
||
|
3 H -0.049843 0.000000
|
||
|
4 H -0.049843 0.000000
|
||
|
5 H -0.049843 0.000000
|
||
|
Sum of Mulliken charges = 0.00000 0.00000
|
||
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
||
|
1 2
|
||
|
1 Si 0.000000 0.000000
|
||
|
Electronic spatial extent (au): <R**2>= 68.9753
|
||
|
Charge= 0.0000 electrons
|
||
|
Dipole moment (field-independent basis, Debye):
|
||
|
X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000
|
||
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
||
|
XX= -16.8509 YY= -16.8509 ZZ= -16.8509
|
||
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
||
|
XX= 0.0000 YY= 0.0000 ZZ= 0.0000
|
||
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
||
|
XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000
|
||
|
XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
|
||
|
YYZ= 0.0000 XYZ= -1.5071
|
||
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
||
|
XXXX= -43.6754 YYYY= -43.6754 ZZZZ= -43.6754 XXXY= 0.0000
|
||
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
||
|
ZZZY= 0.0000 XXYY= -14.4621 XXZZ= -14.4621 YYZZ= -14.4621
|
||
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
||
|
N-N= 2.130182261446D+01 E-N=-7.368004998635D+02 KE= 2.912453634942D+02
|
||
|
Symmetry A KE= 2.130804010901D+02
|
||
|
Symmetry B1 KE= 2.605498746804D+01
|
||
|
Symmetry B2 KE= 2.605498746804D+01
|
||
|
Symmetry B3 KE= 2.605498746804D+01
|
||
|
Orbital energies and kinetic energies (alpha):
|
||
|
1 2
|
||
|
1 (A1)--O -68.776115 92.239862
|
||
|
2 (A1)--O -6.125444 13.236455
|
||
|
3 (T2)--O -4.231433 12.194872
|
||
|
4 (T2)--O -4.231433 12.194872
|
||
|
5 (T2)--O -4.231433 12.194872
|
||
|
6 (A1)--O -0.730581 1.063884
|
||
|
7 (T2)--O -0.486121 0.832622
|
||
|
8 (T2)--O -0.486121 0.832622
|
||
|
9 (T2)--O -0.486121 0.832622
|
||
|
10 (T2)--V 0.153737 0.425706
|
||
|
11 (T2)--V 0.153737 0.425706
|
||
|
12 (T2)--V 0.153737 0.425706
|
||
|
13 (A1)--V 0.174259 0.744144
|
||
|
14 (T2)--V 0.305434 0.641901
|
||
|
15 (T2)--V 0.305434 0.641901
|
||
|
16 (T2)--V 0.305434 0.641901
|
||
|
17 (E)--V 0.332660 0.577931
|
||
|
18 (E)--V 0.332660 0.577931
|
||
|
19 (A1)--V 0.397165 0.616672
|
||
|
20 (T2)--V 0.443172 0.962879
|
||
|
21 (T2)--V 0.443172 0.962879
|
||
|
22 (T2)--V 0.443172 0.962879
|
||
|
23 (A1)--V 0.554610 1.613164
|
||
|
24 (T2)--V 0.735818 1.272796
|
||
|
25 (T2)--V 0.735818 1.272796
|
||
|
26 (T2)--V 0.735818 1.272796
|
||
|
27 (T1)--V 0.846998 1.063558
|
||
|
28 (T1)--V 0.846998 1.063558
|
||
|
29 (T1)--V 0.846998 1.063558
|
||
|
30 (T2)--V 1.023223 1.358462
|
||
|
31 (T2)--V 1.023223 1.358462
|
||
|
32 (T2)--V 1.023223 1.358462
|
||
|
33 (E)--V 1.150721 1.763831
|
||
|
34 (E)--V 1.150721 1.763831
|
||
|
35 (T2)--V 1.195726 1.715882
|
||
|
36 (T2)--V 1.195726 1.715882
|
||
|
37 (T2)--V 1.195726 1.715882
|
||
|
38 (E)--V 1.356940 1.655302
|
||
|
39 (E)--V 1.356940 1.655302
|
||
|
40 (A1)--V 1.387459 1.788142
|
||
|
41 (T2)--V 1.569383 1.895489
|
||
|
42 (T2)--V 1.569383 1.895489
|
||
|
43 (T2)--V 1.569383 1.895489
|
||
|
44 (T1)--V 1.582309 1.884801
|
||
|
45 (T1)--V 1.582309 1.884801
|
||
|
46 (T1)--V 1.582309 1.884801
|
||
|
47 (A1)--V 1.599701 3.701034
|
||
|
48 (T2)--V 1.817487 3.189920
|
||
|
49 (T2)--V 1.817487 3.189920
|
||
|
50 (T2)--V 1.817487 3.189920
|
||
|
51 (T2)--V 2.644452 5.660612
|
||
|
52 (T2)--V 2.644452 5.660612
|
||
|
53 (T2)--V 2.644452 5.660612
|
||
|
54 (A1)--V 2.854857 4.259544
|
||
|
55 (T2)--V 3.114508 7.099213
|
||
|
56 (T2)--V 3.114508 7.099213
|
||
|
57 (T2)--V 3.114508 7.099213
|
||
|
58 (T1)--V 3.441560 3.714321
|
||
|
59 (T1)--V 3.441560 3.714321
|
||
|
60 (T1)--V 3.441560 3.714321
|
||
|
61 (E)--V 3.482058 3.737707
|
||
|
62 (E)--V 3.482058 3.737707
|
||
|
63 (T2)--V 3.677873 4.010478
|
||
|
64 (T2)--V 3.677873 4.010478
|
||
|
65 (T2)--V 3.677873 4.010478
|
||
|
66 (A1)--V 3.861498 5.828872
|
||
|
67 (T2)--V 3.869051 4.302897
|
||
|
68 (T2)--V 3.869051 4.302897
|
||
|
69 (T2)--V 3.869051 4.302897
|
||
|
70 (E)--V 3.903327 4.384705
|
||
|
71 (E)--V 3.903327 4.384705
|
||
|
72 (T1)--V 3.993870 4.511644
|
||
|
73 (T1)--V 3.993870 4.511644
|
||
|
74 (T1)--V 3.993870 4.511644
|
||
|
75 (T1)--V 4.227280 4.548794
|
||
|
76 (T1)--V 4.227280 4.548794
|
||
|
77 (T1)--V 4.227280 4.548794
|
||
|
78 (T2)--V 4.235108 4.775574
|
||
|
79 (T2)--V 4.235108 4.775574
|
||
|
80 (T2)--V 4.235108 4.775574
|
||
|
81 (A1)--V 4.461977 5.966337
|
||
|
82 (E)--V 4.482400 4.919730
|
||
|
83 (E)--V 4.482400 4.919730
|
||
|
84 (T2)--V 4.536785 5.125122
|
||
|
85 (T2)--V 4.536785 5.125122
|
||
|
86 (T2)--V 4.536785 5.125122
|
||
|
87 (T2)--V 4.956770 5.665814
|
||
|
88 (T2)--V 4.956770 5.665814
|
||
|
89 (T2)--V 4.956770 5.665814
|
||
|
90 (A1)--V 6.003971 8.933127
|
||
|
Total kinetic energy from orbitals= 2.912453634942D+02
|
||
|
Isotropic Fermi Contact Couplings
|
||
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
||
|
1 Si(29) 0.00000 0.00000 0.00000 0.00000
|
||
|
2 H(1) 0.00000 0.00000 0.00000 0.00000
|
||
|
3 H(1) 0.00000 0.00000 0.00000 0.00000
|
||
|
4 H(1) 0.00000 0.00000 0.00000 0.00000
|
||
|
5 H(1) 0.00000 0.00000 0.00000 0.00000
|
||
|
--------------------------------------------------------
|
||
|
Center ---- Spin Dipole Couplings ----
|
||
|
3XX-RR 3YY-RR 3ZZ-RR
|
||
|
--------------------------------------------------------
|
||
|
1 Atom 0.000000 0.000000 0.000000
|
||
|
2 Atom 0.000000 0.000000 0.000000
|
||
|
3 Atom 0.000000 0.000000 0.000000
|
||
|
4 Atom 0.000000 0.000000 0.000000
|
||
|
5 Atom 0.000000 0.000000 0.000000
|
||
|
--------------------------------------------------------
|
||
|
XY XZ YZ
|
||
|
--------------------------------------------------------
|
||
|
1 Atom 0.000000 0.000000 0.000000
|
||
|
2 Atom 0.000000 0.000000 0.000000
|
||
|
3 Atom 0.000000 0.000000 0.000000
|
||
|
4 Atom 0.000000 0.000000 0.000000
|
||
|
5 Atom 0.000000 0.000000 0.000000
|
||
|
--------------------------------------------------------
|
||
|
|
||
|
|
||
|
---------------------------------------------------------------------------------
|
||
|
Anisotropic Spin Dipole Couplings in Principal Axis System
|
||
|
---------------------------------------------------------------------------------
|
||
|
|
||
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
||
|
|
||
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
||
|
1 Si(29) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
||
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
||
|
|
||
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
||
|
2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
||
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
||
|
|
||
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
||
|
3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
||
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
||
|
|
||
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
||
|
4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
||
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
||
|
|
||
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
||
|
5 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
||
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
||
|
|
||
|
|
||
|
---------------------------------------------------------------------------------
|
||
|
|
||
|
No NMR shielding tensors so no spin-rotation constants.
|
||
|
Leave Link 601 at Wed Mar 27 06:47:27 2019, MaxMem= 33554432 cpu: 0.2
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
||
|
1\1\GINC-COMPUTE-7-2\SP\ROCCSD(T)-FC\CC-pVTZ\H4Si1\LOOS\27-Mar-2019\0\
|
||
|
\#p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,1\Si\H,1,1.48241986\H,1,
|
||
|
1.48241986,2,109.47122063\H,1,1.48241986,2,109.47122063,3,120.,0\H,1,1
|
||
|
.48241986,2,109.47122063,3,-120.,0\\Version=ES64L-G09RevD.01\State=1-A
|
||
|
1\HF=-291.2605465\MP2=-291.4037343\MP3=-291.4282812\PUHF=-291.2605465\
|
||
|
PMP2-0=-291.4037343\MP4SDQ=-291.4326645\CCSD=-291.4335241\CCSD(T)=-291
|
||
|
.43735\RMSD=8.141e-10\PG=TD [O(Si1),4C3(H1)]\\@
|
||
|
|
||
|
|
||
|
WHEN YOU'VE SEEN ONE NUCLEAR WAR YOU'VE SEEN THEM ALL.
|
||
|
Job cpu time: 0 days 0 hours 2 minutes 48.6 seconds.
|
||
|
File lengths (MBytes): RWF= 114 Int= 0 D2E= 0 Chk= 2 Scr= 1
|
||
|
Normal termination of Gaussian 09 at Wed Mar 27 06:47:27 2019.
|