1471 lines
85 KiB
Plaintext
1471 lines
85 KiB
Plaintext
Entering Gaussian System, Link 0=g09
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Input=Si.inp
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Output=Si.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41746/Gau-2477.inp" -scrdir="/mnt/beegfs/tmpdir/41746/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 2478.
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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,FreezeInnerNobleGasCore) 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=3/1,4;
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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 13:00:13 2019, MaxMem= 0 cpu: 0.1
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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 = 3
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Si
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NAtoms= 1 NQM= 1 NQMF= 0 NMMI= 0 NMMIF= 0
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NMic= 0 NMicF= 0.
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Isotopes and Nuclear Properties:
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(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
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in nuclear magnetons)
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Atom 1
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IAtWgt= 28
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AtmWgt= 27.9769284
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NucSpn= 0
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AtZEff= 0.0000000
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NQMom= 0.0000000
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NMagM= 0.0000000
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AtZNuc= 14.0000000
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Leave Link 101 at Wed Mar 27 13:00:13 2019, MaxMem= 33554432 cpu: 0.2
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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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---------------------------------------------------------------------
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Stoichiometry Si(3)
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Framework group OH[O(Si)]
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Deg. of freedom 0
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Full point group OH NOp 48
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Largest Abelian subgroup D2H NOp 8
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Largest concise Abelian subgroup C1 NOp 1
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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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---------------------------------------------------------------------
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Leave Link 202 at Wed Mar 27 13:00:13 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 60 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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There are 11 symmetry adapted cartesian basis functions of AG symmetry.
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There are 2 symmetry adapted cartesian basis functions of B1G symmetry.
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There are 2 symmetry adapted cartesian basis functions of B2G symmetry.
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There are 2 symmetry adapted cartesian basis functions of B3G symmetry.
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There are 1 symmetry adapted cartesian basis functions of AU symmetry.
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There are 7 symmetry adapted cartesian basis functions of B1U symmetry.
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There are 7 symmetry adapted cartesian basis functions of B2U symmetry.
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There are 7 symmetry adapted cartesian basis functions of B3U symmetry.
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There are 9 symmetry adapted basis functions of AG symmetry.
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There are 2 symmetry adapted basis functions of B1G symmetry.
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There are 2 symmetry adapted basis functions of B2G symmetry.
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There are 2 symmetry adapted basis functions of B3G symmetry.
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There are 1 symmetry adapted basis functions of AU symmetry.
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There are 6 symmetry adapted basis functions of B1U symmetry.
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There are 6 symmetry adapted basis functions of B2U symmetry.
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There are 6 symmetry adapted basis functions of B3U symmetry.
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34 basis functions, 95 primitive gaussians, 39 cartesian basis functions
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8 alpha electrons 6 beta electrons
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nuclear repulsion energy 0.0000000000 Hartrees.
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IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
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ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
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IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
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NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
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Integral buffers will be 131072 words long.
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Raffenetti 2 integral format.
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Two-electron integral symmetry is turned on.
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Leave Link 301 at Wed Mar 27 13:00:14 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
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NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
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NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
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One-electron integrals computed using PRISM.
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NBasis= 34 RedAO= T EigKep= 7.88D-02 NBF= 9 2 2 2 1 6 6 6
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NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 9 2 2 2 1 6 6 6
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Leave Link 302 at Wed Mar 27 13:00:14 2019, MaxMem= 33554432 cpu: 0.3
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
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DipDrv: MaxL=1.
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Leave Link 303 at Wed Mar 27 13:00:14 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 7.89D-02 ExpMax= 2.55D+05 ExpMxC= 2.46D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
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Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
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HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
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ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
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FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
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NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
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wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
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NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
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Petite list used in FoFCou.
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Harris En= -288.450086551194
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JPrj=0 DoOrth=F DoCkMO=F.
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Initial guess orbital symmetries:
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Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U)
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Virtual (T1U) (A1G) (T2G) (T2G) (T2G) (EG) (EG) (T1U)
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(T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (A2U)
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(?A) (?A) (?A) (?A) (?A) (?A) (A1G) (T1U) (T1U)
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(T1U)
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Leave Link 401 at Wed Mar 27 13:00:15 2019, MaxMem= 33554432 cpu: 0.2
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
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Restricted open shell SCF:
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Using DIIS extrapolation, IDIIS= 1040.
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Integral symmetry usage will be decided dynamically.
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Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=2179121.
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IVT= 24221 IEndB= 24221 NGot= 33554432 MDV= 33477488
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LenX= 33477488 LenY= 33475526
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Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
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Requested convergence on MAX density matrix=1.00D-06.
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Requested convergence on energy=1.00D-06.
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No special actions if energy rises.
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FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
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NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
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wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
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NMat0= 1 NMatS0= 595 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
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Petite list used in FoFCou.
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Cycle 1 Pass 1 IDiag 1:
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Density matrix breaks symmetry, PCut= 1.00D-04
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Density has only Abelian symmetry.
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E= -288.838166310187
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DIIS: error= 7.19D-02 at cycle 1 NSaved= 1.
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NSaved= 1 IEnMin= 1 EnMin= -288.838166310187 IErMin= 1 ErrMin= 7.19D-02
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ErrMax= 7.19D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.04D-02 BMatP= 6.04D-02
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IDIUse=3 WtCom= 2.81D-01 WtEn= 7.19D-01
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Coeff-Com: 0.100D+01
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Coeff-En: 0.100D+01
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Coeff: 0.100D+01
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Gap= 0.082 Goal= None Shift= 0.000
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GapD= 0.082 DampG=0.500 DampE=0.500 DampFc=0.2500 IDamp=-1.
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Damping current iteration by 2.50D-01
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RMSDP=4.46D-03 MaxDP=6.21D-02 OVMax= 2.92D-02
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Cycle 2 Pass 1 IDiag 1:
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Density matrix breaks symmetry, PCut= 1.00D-07
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Density has only Abelian symmetry.
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E= -288.841626129588 Delta-E= -0.003459819401 Rises=F Damp=T
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DIIS: error= 5.31D-02 at cycle 2 NSaved= 2.
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NSaved= 2 IEnMin= 2 EnMin= -288.841626129588 IErMin= 2 ErrMin= 5.31D-02
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ErrMax= 5.31D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.25D-02 BMatP= 6.04D-02
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IDIUse=3 WtCom= 4.69D-01 WtEn= 5.31D-01
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Coeff-Com: -0.267D+01 0.367D+01
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Coeff-En: 0.000D+00 0.100D+01
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Coeff: -0.125D+01 0.225D+01
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Gap= 0.073 Goal= None Shift= 0.000
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RMSDP=2.82D-03 MaxDP=4.35D-02 DE=-3.46D-03 OVMax= 2.56D-02
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Cycle 3 Pass 1 IDiag 1:
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Density matrix breaks symmetry, PCut= 1.00D-07
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Density has only Abelian symmetry.
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E= -288.851579299189 Delta-E= -0.009953169601 Rises=F Damp=F
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DIIS: error= 4.93D-03 at cycle 3 NSaved= 3.
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NSaved= 3 IEnMin= 3 EnMin= -288.851579299189 IErMin= 3 ErrMin= 4.93D-03
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ErrMax= 4.93D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.92D-04 BMatP= 3.25D-02
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IDIUse=3 WtCom= 9.51D-01 WtEn= 4.93D-02
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Coeff-Com: -0.848D+00 0.115D+01 0.693D+00
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Coeff-En: 0.000D+00 0.000D+00 0.100D+01
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Coeff: -0.806D+00 0.110D+01 0.708D+00
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Gap= 0.074 Goal= None Shift= 0.000
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RMSDP=7.87D-04 MaxDP=1.76D-02 DE=-9.95D-03 OVMax= 1.15D-02
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Cycle 4 Pass 1 IDiag 1:
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Density matrix breaks symmetry, PCut= 1.00D-07
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Density has only Abelian symmetry.
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E= -288.852013306116 Delta-E= -0.000434006927 Rises=F Damp=F
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DIIS: error= 1.90D-03 at cycle 4 NSaved= 4.
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NSaved= 4 IEnMin= 4 EnMin= -288.852013306116 IErMin= 4 ErrMin= 1.90D-03
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ErrMax= 1.90D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.35D-05 BMatP= 3.92D-04
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IDIUse=3 WtCom= 9.81D-01 WtEn= 1.90D-02
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Coeff-Com: -0.383D+00 0.505D+00-0.357D+00 0.124D+01
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Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
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Coeff: -0.376D+00 0.496D+00-0.350D+00 0.123D+01
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Gap= 0.075 Goal= None Shift= 0.000
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RMSDP=4.01D-04 MaxDP=9.20D-03 DE=-4.34D-04 OVMax= 6.46D-03
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|
|
|
Cycle 5 Pass 1 IDiag 1:
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
E= -288.852123380160 Delta-E= -0.000110074044 Rises=F Damp=F
|
|
DIIS: error= 7.98D-04 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -288.852123380160 IErMin= 5 ErrMin= 7.98D-04
|
|
ErrMax= 7.98D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-05 BMatP= 7.35D-05
|
|
IDIUse=3 WtCom= 9.92D-01 WtEn= 7.98D-03
|
|
Coeff-Com: -0.262D-01 0.402D-01-0.465D-01-0.615D+00 0.165D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.260D-01 0.399D-01-0.461D-01-0.610D+00 0.164D+01
|
|
Gap= 0.076 Goal= None Shift= 0.000
|
|
RMSDP=3.05D-04 MaxDP=7.03D-03 DE=-1.10D-04 OVMax= 4.93D-03
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
E= -288.852151276847 Delta-E= -0.000027896687 Rises=F Damp=F
|
|
DIIS: error= 6.28D-05 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -288.852151276847 IErMin= 6 ErrMin= 6.28D-05
|
|
ErrMax= 6.28D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.63D-08 BMatP= 1.39D-05
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.538D-02-0.736D-02 0.108D-01 0.155D-01-0.194D+00 0.117D+01
|
|
Coeff: 0.538D-02-0.736D-02 0.108D-01 0.155D-01-0.194D+00 0.117D+01
|
|
Gap= 0.076 Goal= None Shift= 0.000
|
|
RMSDP=3.35D-05 MaxDP=7.49D-04 DE=-2.79D-05 OVMax= 5.33D-04
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
E= -288.852151483046 Delta-E= -0.000000206200 Rises=F Damp=F
|
|
DIIS: error= 1.18D-05 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -288.852151483046 IErMin= 7 ErrMin= 1.18D-05
|
|
ErrMax= 1.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.74D-09 BMatP= 9.63D-08
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.137D-03-0.145D-03-0.846D-03-0.473D-02 0.541D-01-0.281D+00
|
|
Coeff-Com: 0.123D+01
|
|
Coeff: 0.137D-03-0.145D-03-0.846D-03-0.473D-02 0.541D-01-0.281D+00
|
|
Coeff: 0.123D+01
|
|
Gap= 0.076 Goal= None Shift= 0.000
|
|
RMSDP=4.33D-06 MaxDP=1.03D-04 DE=-2.06D-07 OVMax= 7.01D-05
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
E= -288.852151488090 Delta-E= -0.000000005043 Rises=F Damp=F
|
|
DIIS: error= 2.41D-07 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -288.852151488090 IErMin= 8 ErrMin= 2.41D-07
|
|
ErrMax= 2.41D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-12 BMatP= 2.74D-09
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.252D-04-0.381D-04 0.150D-03 0.508D-03-0.683D-02 0.369D-01
|
|
Coeff-Com: -0.161D+00 0.113D+01
|
|
Coeff: 0.252D-04-0.381D-04 0.150D-03 0.508D-03-0.683D-02 0.369D-01
|
|
Coeff: -0.161D+00 0.113D+01
|
|
Gap= 0.076 Goal= None Shift= 0.000
|
|
RMSDP=6.38D-08 MaxDP=1.50D-06 DE=-5.04D-09 OVMax= 1.03D-06
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
E= -288.852151488092 Delta-E= -0.000000000002 Rises=F Damp=F
|
|
DIIS: error= 6.17D-08 at cycle 9 NSaved= 9.
|
|
NSaved= 9 IEnMin= 9 EnMin= -288.852151488092 IErMin= 9 ErrMin= 6.17D-08
|
|
ErrMax= 6.17D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.68D-14 BMatP= 1.13D-12
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.376D-05 0.547D-05-0.133D-04-0.502D-04 0.663D-03-0.337D-02
|
|
Coeff-Com: 0.119D-01-0.163D+00 0.115D+01
|
|
Coeff: -0.376D-05 0.547D-05-0.133D-04-0.502D-04 0.663D-03-0.337D-02
|
|
Coeff: 0.119D-01-0.163D+00 0.115D+01
|
|
Gap= 0.076 Goal= None Shift= 0.000
|
|
RMSDP=2.72D-08 MaxDP=6.41D-07 DE=-2.10D-12 OVMax= 4.42D-07
|
|
|
|
Cycle 10 Pass 1 IDiag 1:
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
E= -288.852151488092 Delta-E= 0.000000000000 Rises=F Damp=F
|
|
DIIS: error= 8.76D-09 at cycle 10 NSaved= 10.
|
|
NSaved=10 IEnMin=10 EnMin= -288.852151488092 IErMin=10 ErrMin= 8.76D-09
|
|
ErrMax= 8.76D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-15 BMatP= 7.68D-14
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.495D-06 0.691D-06-0.154D-05-0.265D-05 0.452D-04-0.279D-03
|
|
Coeff-Com: 0.142D-02-0.748D-02 0.148D-01 0.991D+00
|
|
Coeff: -0.495D-06 0.691D-06-0.154D-05-0.265D-05 0.452D-04-0.279D-03
|
|
Coeff: 0.142D-02-0.748D-02 0.148D-01 0.991D+00
|
|
Gap= 0.076 Goal= None Shift= 0.000
|
|
RMSDP=3.04D-09 MaxDP=7.15D-08 DE=-1.71D-13 OVMax= 4.93D-08
|
|
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
SCF Done: E(ROHF) = -288.852151488 A.U. after 10 cycles
|
|
NFock= 10 Conv=0.30D-08 -V/T= 2.0000
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0000 S= 1.0000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 2.888516156397D+02 PE=-6.894217094845D+02 EE= 1.117179423567D+02
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 2.0000, after 2.0000
|
|
Leave Link 502 at Wed Mar 27 13:00:15 2019, MaxMem= 33554432 cpu: 0.6
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
|
Windowed orbitals will be sorted by symmetry type.
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
GenMOA: NOpAll= 48 NOp2=8 NOpUse= 8 JSym2X=1
|
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0000 S= 1.0000
|
|
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 7.14D-06
|
|
Largest core mixing into a valence orbital is 3.30D-06
|
|
Largest valence mixing into a core orbital is 7.52D-06
|
|
Largest core mixing into a valence orbital is 3.61D-06
|
|
Range of M.O.s used for correlation: 2 34
|
|
NBasis= 34 NAE= 8 NBE= 6 NFC= 1 NFV= 0
|
|
NROrb= 33 NOA= 7 NOB= 5 NVA= 26 NVB= 28
|
|
Singles contribution to E2= -0.2506188510D-02
|
|
Leave Link 801 at Wed Mar 27 13:00:16 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= 2 MOrb= 7 LenV= 33294483
|
|
LASXX= 13363 LTotXX= 13363 LenRXX= 13363
|
|
LTotAB= 15857 MaxLAS= 180180 LenRXY= 180180
|
|
NonZer= 200277 LenScr= 720896 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 914439
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=1 Pass 1: I= 1 to 7.
|
|
(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= 2 MOrb= 5 LenV= 33294483
|
|
LASXX= 10145 LTotXX= 10145 LenRXX= 128700
|
|
LTotAB= 7298 MaxLAS= 128700 LenRXY= 7298
|
|
NonZer= 143055 LenScr= 720896 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 856894
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=2 Pass 1: I= 1 to 5.
|
|
(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 = 0.7214855334D-02 E2= -0.1796430248D-01
|
|
alpha-beta T2 = 0.3417937619D-01 E2= -0.8525326753D-01
|
|
beta-beta T2 = 0.7061385115D-03 E2= -0.7846246110D-02
|
|
ANorm= 0.1022057104D+01
|
|
E2 = -0.1135700046D+00 EUMP2 = -0.28896572149273D+03
|
|
(S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01
|
|
E(PUHF)= -0.28885215149D+03 E(PMP2)= -0.28896572149D+03
|
|
Leave Link 804 at Wed Mar 27 13:00:17 2019, MaxMem= 33554432 cpu: 1.3
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
|
CIDS: MDV= 33554432.
|
|
Frozen-core window: NFC= 1 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=2123824.
|
|
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= 595 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
CCSD(T)
|
|
=======
|
|
Iterations= 50 Convergence= 0.100D-06
|
|
Iteration Nr. 1
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 35 NAA= 21 NBB= 10.
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 35 NAA= 21 NBB= 10.
|
|
MP4(R+Q)= 0.16792455D-01
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 1.9886736D-02 conv= 1.00D-05.
|
|
RLE energy= -0.1113663805
|
|
E3= -0.14586954D-01 EROMP3= -0.28898030845D+03
|
|
E4(SDQ)= -0.30186773D-02 ROMP4(SDQ)= -0.28898332712D+03
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.11132102 E(Corr)= -288.96347251
|
|
NORM(A)= 0.10204630D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 35 NAA= 21 NBB= 10.
|
|
Norm of the A-vectors is 1.4473133D-01 conv= 1.00D-05.
|
|
RLE energy= -0.1133651675
|
|
DE(Corr)= -0.12540565 E(CORR)= -288.97755714 Delta=-1.41D-02
|
|
NORM(A)= 0.10218419D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 35 NAA= 21 NBB= 10.
|
|
Norm of the A-vectors is 1.2994116D-01 conv= 1.00D-05.
|
|
RLE energy= -0.1310402239
|
|
DE(Corr)= -0.12597118 E(CORR)= -288.97812267 Delta=-5.66D-04
|
|
NORM(A)= 0.10373395D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 35 NAA= 21 NBB= 10.
|
|
Norm of the A-vectors is 1.3964445D-02 conv= 1.00D-05.
|
|
RLE energy= -0.1336164871
|
|
DE(Corr)= -0.13090447 E(CORR)= -288.98305596 Delta=-4.93D-03
|
|
NORM(A)= 0.10410093D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 35 NAA= 21 NBB= 10.
|
|
Norm of the A-vectors is 1.9076088D-02 conv= 1.00D-05.
|
|
RLE energy= -0.1304312340
|
|
DE(Corr)= -0.13187454 E(CORR)= -288.98402603 Delta=-9.70D-04
|
|
NORM(A)= 0.10375013D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 35 NAA= 21 NBB= 10.
|
|
Norm of the A-vectors is 5.9856999D-03 conv= 1.00D-05.
|
|
RLE energy= -0.1312574325
|
|
DE(Corr)= -0.13099826 E(CORR)= -288.98314975 Delta= 8.76D-04
|
|
NORM(A)= 0.10384434D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 35 NAA= 21 NBB= 10.
|
|
Norm of the A-vectors is 3.2571676D-04 conv= 1.00D-05.
|
|
RLE energy= -0.1312186590
|
|
DE(Corr)= -0.13123568 E(CORR)= -288.98338717 Delta=-2.37D-04
|
|
NORM(A)= 0.10383937D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 35 NAA= 21 NBB= 10.
|
|
Norm of the A-vectors is 8.5867863D-05 conv= 1.00D-05.
|
|
RLE energy= -0.1312263988
|
|
DE(Corr)= -0.13122384 E(CORR)= -288.98337533 Delta= 1.18D-05
|
|
NORM(A)= 0.10384029D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 35 NAA= 21 NBB= 10.
|
|
Norm of the A-vectors is 1.5296863D-05 conv= 1.00D-05.
|
|
RLE energy= -0.1312261152
|
|
DE(Corr)= -0.13122615 E(CORR)= -288.98337764 Delta=-2.31D-06
|
|
NORM(A)= 0.10384028D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 35 NAA= 21 NBB= 10.
|
|
Norm of the A-vectors is 3.9142374D-06 conv= 1.00D-05.
|
|
RLE energy= -0.1312261324
|
|
DE(Corr)= -0.13122613 E(CORR)= -288.98337762 Delta= 1.82D-08
|
|
NORM(A)= 0.10384028D+01
|
|
CI/CC converged in 10 iterations to DelEn= 1.82D-08 Conv= 1.00D-07 ErrA1= 3.91D-06 Conv= 1.00D-05
|
|
Largest amplitude= 9.79D-02
|
|
Time for triples= 68.38 seconds.
|
|
T4(CCSD)= -0.37326736D-02
|
|
T5(CCSD)= 0.32954576D-04
|
|
CCSD(T)= -0.28898707734D+03
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Wed Mar 27 13:02:48 2019, MaxMem= 33554432 cpu: 74.4
|
|
(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 (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (?A) (?A)
|
|
Virtual (?A) (?B) (?B) (T2G) (T2G) (T2G) (?B) (?A) (?A)
|
|
(?A) (?B) (T2G) (T2G) (?C) (?C) (?C) (T2G) (?B)
|
|
(?C) (A2U) (?C) (?C) (A1G) (T1U) (T1U) (T1U)
|
|
Unable to determine electronic state: an orbital has unidentified symmetry.
|
|
Alpha occ. eigenvalues -- -68.81596 -6.16093 -4.26750 -4.26750 -4.25828
|
|
Alpha occ. eigenvalues -- -0.61767 -0.29649 -0.29649
|
|
Alpha virt. eigenvalues -- -0.00837 0.28650 0.31916 0.31916 0.33585
|
|
Alpha virt. eigenvalues -- 0.33585 0.34176 0.36327 0.36327 0.38876
|
|
Alpha virt. eigenvalues -- 1.17169 1.17369 1.17369 1.17989 1.17989
|
|
Alpha virt. eigenvalues -- 1.18440 1.18581 1.18581 1.19004 1.19004
|
|
Alpha virt. eigenvalues -- 1.19709 1.19709 2.20319 2.44300 2.44300
|
|
Alpha virt. eigenvalues -- 2.44472
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
(A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O
|
|
Eigenvalues -- -68.81596 -6.16093 -4.26750 -4.26750 -4.25828
|
|
1 1 Si 1S 1.00208 -0.26727 0.00000 0.00000 0.00000
|
|
2 2S -0.00735 1.00601 0.00000 0.00000 0.00000
|
|
3 3S 0.00054 -0.00952 0.00000 0.00000 0.00000
|
|
4 4S -0.00104 0.04746 0.00000 0.00000 0.00000
|
|
5 5S -0.00015 0.00209 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.91926 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.92168 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.92168
|
|
9 7PX 0.00000 0.00000 0.00353 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00391 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00391
|
|
12 8PX 0.00000 0.00000 0.13515 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.13125 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.13125
|
|
15 9PX 0.00000 0.00000 0.00025 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00020 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00020
|
|
18 10D 0 0.00000 0.00022 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 -0.00039 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 -0.00035 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 0.00001 0.00061 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 -0.00011
|
|
29 12F+1 0.00000 0.00000 -0.00014 0.00000 0.00000
|
|
30 12F-1 0.00000 0.00000 0.00000 -0.00005 0.00000
|
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00014
|
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00000 0.00018 0.00000 0.00000
|
|
34 12F-3 0.00000 0.00000 0.00000 0.00018 0.00000
|
|
6 7 8 9 10
|
|
(A1G)--O O O V V
|
|
Eigenvalues -- -0.61767 -0.29649 -0.29649 -0.00837 0.28650
|
|
1 1 Si 1S 0.06844 0.00000 0.00000 0.00000 -0.07474
|
|
2 2S -0.27072 0.00000 0.00000 0.00000 -0.14730
|
|
3 3S 0.59642 0.00000 0.00000 0.00000 -1.76471
|
|
4 4S 0.09485 0.00000 0.00000 0.00000 -0.09226
|
|
5 5S 0.39557 0.00000 0.00000 0.00000 1.95260
|
|
6 6PX 0.00000 0.00000 0.00000 -0.16204 0.00000
|
|
7 6PY 0.00000 -0.19369 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 -0.19369 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.34185 0.00000
|
|
10 7PY 0.00000 0.54375 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.54375 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.05099 0.00000
|
|
13 8PY 0.00000 0.06196 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.06196 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.72050 0.00000
|
|
16 9PY 0.00000 0.52342 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.52342 0.00000 0.00000
|
|
18 10D 0 0.00350 0.00000 0.00000 0.00000 -0.02490
|
|
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 -0.00607 0.00000 0.00000 0.00000 0.04313
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 -0.00071 0.00000 0.00000 0.00000 0.00714
|
|
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 0.00122 0.00000 0.00000 0.00000 -0.01237
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12F 0 0.00000 0.00000 -0.00003 0.00000 0.00000
|
|
29 12F+1 0.00000 0.00000 0.00000 -0.00423 0.00000
|
|
30 12F-1 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
31 12F+2 0.00000 0.00000 0.00004 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 0.00546 0.00000
|
|
34 12F-3 0.00000 0.00005 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
V (T2G)--V (T2G)--V (T2G)--V V
|
|
Eigenvalues -- 0.31916 0.31916 0.33585 0.33585 0.34176
|
|
1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00344
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00575
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.07781
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00215
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 -0.07806
|
|
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 0.83169 0.00000 0.00000 0.00000 -0.48314
|
|
19 10D+1 0.00000 0.00000 0.00000 0.96572 0.00000
|
|
20 10D-1 0.00000 0.96035 0.00000 0.00000 0.00000
|
|
21 10D+2 0.48018 0.00000 0.00000 0.00000 0.83683
|
|
22 10D-2 0.00000 0.00000 0.96572 0.00000 0.00000
|
|
23 11D 0 0.05534 0.00000 0.00000 0.00000 -0.02663
|
|
24 11D+1 0.00000 0.00000 0.00000 0.05548 0.00000
|
|
25 11D-1 0.00000 0.06390 0.00000 0.00000 0.00000
|
|
26 11D+2 0.03195 0.00000 0.00000 0.00000 0.04613
|
|
27 11D-2 0.00000 0.00000 0.05548 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
|
|
16 17 18 19 20
|
|
V V V V (T2G)--V
|
|
Eigenvalues -- 0.36327 0.36327 0.38876 1.17169 1.17369
|
|
1 1 Si 1S 0.00000 0.00000 0.00000 -0.00089 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 -0.00734 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 -0.03253 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00681 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.02862 0.00000
|
|
6 6PX 0.00000 0.00000 -0.17796 0.00000 0.00000
|
|
7 6PY 0.15228 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.15228 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 1.30872 0.00000 0.00000
|
|
10 7PY -1.22746 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 -1.22746 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 -0.00096 0.00000 0.00000
|
|
13 8PY -0.00022 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 -0.00022 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 -1.15798 0.00000 0.00000
|
|
16 9PY 1.25807 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 1.25807 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.39571 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 -0.68539 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 -0.79371
|
|
23 11D 0 0.00000 0.00000 0.00000 -0.62441 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 1.08151 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 1.24880
|
|
28 12F 0 0.00000 0.00269 0.00000 0.00000 0.00000
|
|
29 12F+1 0.00000 0.00000 -0.00447 0.00000 0.00000
|
|
30 12F-1 0.00110 0.00000 0.00000 0.00000 0.00000
|
|
31 12F+2 0.00000 -0.00347 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 0.00577 0.00000 0.00000
|
|
34 12F-3 -0.00425 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
(T2G)--V V V V (T2G)--V
|
|
Eigenvalues -- 1.17369 1.17989 1.17989 1.18440 1.18581
|
|
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 0.00608 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00368 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00368 0.00000 0.00000
|
|
9 7PX 0.00000 -0.00608 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 -0.00057 0.00000
|
|
11 7PZ 0.00000 0.00000 -0.00057 0.00000 0.00000
|
|
12 8PX 0.00000 -0.00801 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 -0.00632 0.00000
|
|
14 8PZ 0.00000 0.00000 -0.00632 0.00000 0.00000
|
|
15 9PX 0.00000 0.00127 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00366 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00366 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 -0.79371 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 -0.80020
|
|
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 1.24880 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 1.24840
|
|
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 -0.61236 0.00000 0.00000
|
|
29 12F+1 0.00000 -0.61234 0.00000 0.00000 0.00000
|
|
30 12F-1 0.00000 0.00000 0.00000 -0.25000 0.00000
|
|
31 12F+2 0.00000 0.00000 0.79056 0.00000 0.00000
|
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 12F+3 0.00000 0.79052 0.00000 0.00000 0.00000
|
|
34 12F-3 0.00000 0.00000 0.00000 0.96823 0.00000
|
|
26 27 28 29 30
|
|
V V (A2U)--V V V
|
|
Eigenvalues -- 1.18581 1.19004 1.19004 1.19709 1.19709
|
|
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 -0.69299 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 -0.40010 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 1.08115 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 0.62420 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 0.79057 0.00000
|
|
29 12F+1 0.00000 0.79057 0.00000 0.00000 0.00000
|
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.96825
|
|
31 12F+2 0.00000 0.00000 0.00000 0.61237 0.00000
|
|
32 12F-2 0.00000 0.00000 1.00000 0.00000 0.00000
|
|
33 12F+3 0.00000 0.61237 0.00000 0.00000 0.00000
|
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.25000
|
|
31 32 33 34
|
|
(A1G)--V (T1U)--V (T1U)--V (T1U)--V
|
|
Eigenvalues -- 2.20319 2.44300 2.44300 2.44472
|
|
1 1 Si 1S -0.02093 0.00000 0.00000 0.00000
|
|
2 2S 2.23960 0.00000 0.00000 0.00000
|
|
3 3S 3.63183 0.00000 0.00000 0.00000
|
|
4 4S -3.51880 0.00000 0.00000 0.00000
|
|
5 5S -1.47850 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 -0.84056 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 -0.83626 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 -0.83626
|
|
9 7PX 0.00000 -1.26618 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 -1.27693 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 -1.27693
|
|
12 8PX 0.00000 1.65952 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 1.65946 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 1.65946
|
|
15 9PX 0.00000 0.47814 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.48160 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.48160
|
|
18 10D 0 0.00122 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 -0.00212 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 -0.00144 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00249 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000
|
|
28 12F 0 0.00000 0.00000 0.00000 -0.00232
|
|
29 12F+1 0.00000 -0.00282 0.00000 0.00000
|
|
30 12F-1 0.00000 0.00000 -0.00095 0.00000
|
|
31 12F+2 0.00000 0.00000 0.00000 0.00300
|
|
32 12F-2 0.00000 0.00000 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00364 0.00000 0.00000
|
|
34 12F-3 0.00000 0.00000 0.00367 0.00000
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 Si 1S 1.08028
|
|
2 2S -0.29477 1.08539
|
|
3 3S 0.04390 -0.17104 0.35581
|
|
4 4S -0.00723 0.02207 0.05612 0.01125
|
|
5 5S 0.02636 -0.10498 0.23590 0.03762 0.15648
|
|
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 0.00018 -0.00072 0.00209 0.00034 0.00139
|
|
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 -0.00031 0.00125 -0.00361 -0.00059 -0.00240
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00004 -0.00016 -0.00042 -0.00008 -0.00028
|
|
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 -0.00007 0.00028 0.00072 0.00014 0.00049
|
|
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
|
|
6 7 8 9 10
|
|
6 6PX 0.84504
|
|
7 6PY 0.00000 0.88702
|
|
8 6PZ 0.00000 0.00000 0.88702
|
|
9 7PX 0.00324 0.00000 0.00000 0.00001
|
|
10 7PY 0.00000 -0.10171 0.00000 0.00000 0.29568
|
|
11 7PZ 0.00000 0.00000 -0.10171 0.00000 0.00000
|
|
12 8PX 0.12424 0.00000 0.00000 0.00048 0.00000
|
|
13 8PY 0.00000 0.10897 0.00000 0.00000 0.03420
|
|
14 8PZ 0.00000 0.00000 0.10897 0.00000 0.00000
|
|
15 9PX 0.00023 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 -0.10119 0.00000 0.00000 0.28461
|
|
17 9PZ 0.00000 0.00000 -0.10119 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 -0.00010 0.00000 0.00000
|
|
29 12F+1 -0.00013 0.00000 0.00000 0.00000 0.00000
|
|
30 12F-1 0.00000 -0.00004 0.00000 0.00000 -0.00001
|
|
31 12F+2 0.00000 0.00000 0.00012 0.00000 0.00000
|
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 12F+3 0.00016 0.00000 0.00000 0.00000 0.00000
|
|
34 12F-3 0.00000 0.00015 0.00000 0.00000 0.00003
|
|
11 12 13 14 15
|
|
11 7PZ 0.29568
|
|
12 8PX 0.00000 0.01827
|
|
13 8PY 0.00000 0.00000 0.02107
|
|
14 8PZ 0.03420 0.00000 0.00000 0.02107
|
|
15 9PX 0.00000 0.00003 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.03246 0.00000 0.00000
|
|
17 9PZ 0.28461 0.00000 0.00000 0.03246 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 -0.00002 0.00000 0.00000 -0.00002 0.00000
|
|
29 12F+1 0.00000 -0.00002 0.00000 0.00000 0.00000
|
|
30 12F-1 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
31 12F+2 0.00002 0.00000 0.00000 0.00002 0.00000
|
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00002 0.00000 0.00000 0.00000
|
|
34 12F-3 0.00000 0.00000 0.00003 0.00000 0.00000
|
|
16 17 18 19 20
|
|
16 9PY 0.27396
|
|
17 9PZ 0.00000 0.27396
|
|
18 10D 0 0.00000 0.00000 0.00001
|
|
19 10D+1 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 -0.00002 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 -0.00002 0.00000 0.00000 0.00000
|
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12F-1 -0.00001 0.00000 0.00000 0.00000 0.00000
|
|
31 12F+2 0.00000 0.00002 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 0.00003 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
21 10D+2 0.00004
|
|
22 10D-2 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 -0.00001 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
|
|
26 27 28 29 30
|
|
26 11D+2 0.00000
|
|
27 11D-2 0.00000 0.00000
|
|
28 12F 0 0.00000 0.00000 0.00000
|
|
29 12F+1 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
|
|
31 32 33 34
|
|
31 12F+2 0.00000
|
|
32 12F-2 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00000 0.00000
|
|
34 12F-3 0.00000 0.00000 0.00000 0.00000
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 Si 1S 1.08028
|
|
2 2S -0.29477 1.08539
|
|
3 3S 0.04390 -0.17104 0.35581
|
|
4 4S -0.00723 0.02207 0.05612 0.01125
|
|
5 5S 0.02636 -0.10498 0.23590 0.03762 0.15648
|
|
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 0.00018 -0.00072 0.00209 0.00034 0.00139
|
|
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 -0.00031 0.00125 -0.00361 -0.00059 -0.00240
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00004 -0.00016 -0.00042 -0.00008 -0.00028
|
|
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 -0.00007 0.00028 0.00072 0.00014 0.00049
|
|
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
|
|
6 7 8 9 10
|
|
6 6PX 0.84504
|
|
7 6PY 0.00000 0.84950
|
|
8 6PZ 0.00000 0.00000 0.84950
|
|
9 7PX 0.00324 0.00000 0.00000 0.00001
|
|
10 7PY 0.00000 0.00361 0.00000 0.00000 0.00002
|
|
11 7PZ 0.00000 0.00000 0.00361 0.00000 0.00000
|
|
12 8PX 0.12424 0.00000 0.00000 0.00048 0.00000
|
|
13 8PY 0.00000 0.12097 0.00000 0.00000 0.00051
|
|
14 8PZ 0.00000 0.00000 0.12097 0.00000 0.00000
|
|
15 9PX 0.00023 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00019 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00019 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 -0.00010 0.00000 0.00000
|
|
29 12F+1 -0.00013 0.00000 0.00000 0.00000 0.00000
|
|
30 12F-1 0.00000 -0.00004 0.00000 0.00000 0.00000
|
|
31 12F+2 0.00000 0.00000 0.00013 0.00000 0.00000
|
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 12F+3 0.00016 0.00000 0.00000 0.00000 0.00000
|
|
34 12F-3 0.00000 0.00016 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 7PZ 0.00002
|
|
12 8PX 0.00000 0.01827
|
|
13 8PY 0.00000 0.00000 0.01723
|
|
14 8PZ 0.00051 0.00000 0.00000 0.01723
|
|
15 9PX 0.00000 0.00003 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00003 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00003 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 -0.00001 0.00000
|
|
29 12F+1 0.00000 -0.00002 0.00000 0.00000 0.00000
|
|
30 12F-1 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
31 12F+2 0.00000 0.00000 0.00000 0.00002 0.00000
|
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00002 0.00000 0.00000 0.00000
|
|
34 12F-3 0.00000 0.00000 0.00002 0.00000 0.00000
|
|
16 17 18 19 20
|
|
16 9PY 0.00000
|
|
17 9PZ 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00001
|
|
19 10D+1 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 -0.00002 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
|
|
21 22 23 24 25
|
|
21 10D+2 0.00004
|
|
22 10D-2 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 -0.00001 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
|
|
26 27 28 29 30
|
|
26 11D+2 0.00000
|
|
27 11D-2 0.00000 0.00000
|
|
28 12F 0 0.00000 0.00000 0.00000
|
|
29 12F+1 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
|
|
31 32 33 34
|
|
31 12F+2 0.00000
|
|
32 12F-2 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00000 0.00000
|
|
34 12F-3 0.00000 0.00000 0.00000 0.00000
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 Si 1S 2.16056
|
|
2 2S -0.15771 2.17079
|
|
3 3S -0.00296 -0.04287 0.71162
|
|
4 4S -0.00167 0.02920 0.08325 0.02250
|
|
5 5S 0.00176 -0.04967 0.40540 0.04602 0.31295
|
|
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
|
|
6 7 8 9 10
|
|
6 6PX 1.69009
|
|
7 6PY 0.00000 1.73652
|
|
8 6PZ 0.00000 0.00000 1.73652
|
|
9 7PX 0.00085 0.00000 0.00000 0.00002
|
|
10 7PY 0.00000 -0.01286 0.00000 0.00000 0.29569
|
|
11 7PZ 0.00000 0.00000 -0.01286 0.00000 0.00000
|
|
12 8PX 0.13521 0.00000 0.00000 0.00058 0.00000
|
|
13 8PY 0.00000 0.12512 0.00000 0.00000 0.02116
|
|
14 8PZ 0.00000 0.00000 0.12512 0.00000 0.00000
|
|
15 9PX 0.00002 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 -0.00511 0.00000 0.00000 0.19197
|
|
17 9PZ 0.00000 0.00000 -0.00511 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
|
|
11 12 13 14 15
|
|
11 7PZ 0.29569
|
|
12 8PX 0.00000 0.03653
|
|
13 8PY 0.00000 0.00000 0.03829
|
|
14 8PZ 0.02116 0.00000 0.00000 0.03829
|
|
15 9PX 0.00000 0.00002 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00748 0.00000 0.00000
|
|
17 9PZ 0.19197 0.00000 0.00000 0.00748 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
|
|
16 17 18 19 20
|
|
16 9PY 0.27396
|
|
17 9PZ 0.00000 0.27396
|
|
18 10D 0 0.00000 0.00000 0.00002
|
|
19 10D+1 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
|
|
21 22 23 24 25
|
|
21 10D+2 0.00007
|
|
22 10D-2 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 -0.00001 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
|
|
26 27 28 29 30
|
|
26 11D+2 0.00000
|
|
27 11D-2 0.00000 0.00000
|
|
28 12F 0 0.00000 0.00000 0.00000
|
|
29 12F+1 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
|
|
31 32 33 34
|
|
31 12F+2 0.00000
|
|
32 12F-2 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00000 0.00000
|
|
34 12F-3 0.00000 0.00000 0.00000 0.00000
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 Si 1S 1.99998 0.99999 0.99999 0.00000
|
|
2 2S 1.94973 0.97487 0.97487 0.00000
|
|
3 3S 1.15444 0.57722 0.57722 0.00000
|
|
4 4S 0.17930 0.08965 0.08965 0.00000
|
|
5 5S 0.71647 0.35823 0.35823 0.00000
|
|
6 6PX 1.82617 0.91308 0.91308 0.00000
|
|
7 6PY 1.84367 0.92787 0.91581 0.01206
|
|
8 6PZ 1.84367 0.92787 0.91581 0.01206
|
|
9 7PX 0.00146 0.00073 0.00073 0.00000
|
|
10 7PY 0.49596 0.49516 0.00080 0.49436
|
|
11 7PZ 0.49596 0.49516 0.00080 0.49436
|
|
12 8PX 0.17234 0.08617 0.08617 0.00000
|
|
13 8PY 0.19206 0.10869 0.08337 0.02531
|
|
14 8PZ 0.19206 0.10869 0.08337 0.02531
|
|
15 9PX 0.00004 0.00002 0.00002 0.00000
|
|
16 9PY 0.46831 0.46829 0.00002 0.46827
|
|
17 9PZ 0.46831 0.46829 0.00002 0.46827
|
|
18 10D 0 0.00002 0.00001 0.00001 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00006 0.00003 0.00003 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 -0.00001 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000
|
|
28 12F 0 0.00000 0.00000 0.00000 0.00000
|
|
29 12F+1 0.00000 0.00000 0.00000 0.00000
|
|
30 12F-1 0.00000 0.00000 0.00000 0.00000
|
|
31 12F+2 0.00000 0.00000 0.00000 0.00000
|
|
32 12F-2 0.00000 0.00000 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00000 0.00000 0.00000
|
|
34 12F-3 0.00000 0.00000 0.00000 0.00000
|
|
Condensed to atoms (all electrons):
|
|
1
|
|
1 Si 14.000000
|
|
Atomic-Atomic Spin Densities.
|
|
1
|
|
1 Si 2.000000
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 Si 0.000000 2.000000
|
|
Sum of Mulliken charges = 0.00000 2.00000
|
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
|
1 2
|
|
1 Si 0.000000 2.000000
|
|
Electronic spatial extent (au): <R**2>= 32.0042
|
|
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= -11.1044 YY= -15.9712 ZZ= -15.9712
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= 3.2446 YY= -1.6223 ZZ= -1.6223
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
|
XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000
|
|
XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
|
|
YYZ= 0.0000 XYZ= 0.0000
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|
XXXX= -17.2097 YYYY= -35.3469 ZZZZ= -35.3469 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -8.7593 XXZZ= -8.7593 YYZZ= -11.7823
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 0.000000000000D+00 E-N=-6.894217097673D+02 KE= 2.888516156397D+02
|
|
Symmetry AG KE= 2.137837038043D+02
|
|
Symmetry B1G KE= 2.400810674144D-37
|
|
Symmetry B2G KE= 2.400810674144D-37
|
|
Symmetry B3G KE= 4.117294115514D-54
|
|
Symmetry AU KE= 9.690076212389D-40
|
|
Symmetry B1U KE= 2.536766718676D+01
|
|
Symmetry B2U KE= 2.536766718676D+01
|
|
Symmetry B3U KE= 2.433257746189D+01
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 (A1G)--O -68.815958 92.245094
|
|
2 (A1G)--O -6.160934 13.263368
|
|
3 (T1U)--O -4.267501 12.166289
|
|
4 (T1U)--O -4.267501 12.213675
|
|
5 (T1U)--O -4.258280 12.213675
|
|
6 (A1G)--O -0.617669 1.383390
|
|
7 O -0.296485 0.940317
|
|
8 O -0.296485 0.940317
|
|
9 V -0.008368 0.667961
|
|
10 V 0.286495 1.071477
|
|
11 V 0.319155 0.581719
|
|
12 (T2G)--V 0.319155 0.581719
|
|
13 (T2G)--V 0.335849 0.577973
|
|
14 (T2G)--V 0.335849 0.577973
|
|
15 V 0.341757 0.578290
|
|
16 V 0.363271 1.089644
|
|
17 V 0.363271 1.089644
|
|
18 V 0.388762 1.330283
|
|
19 V 1.171691 1.982039
|
|
20 (T2G)--V 1.173691 1.981029
|
|
21 (T2G)--V 1.173691 1.981029
|
|
22 V 1.179889 1.512378
|
|
23 V 1.179889 1.512141
|
|
24 V 1.184404 1.512141
|
|
25 (T2G)--V 1.185814 1.977283
|
|
26 V 1.185814 1.977283
|
|
27 V 1.190044 1.512000
|
|
28 (A2U)--V 1.190044 1.512000
|
|
29 V 1.197091 1.512000
|
|
30 V 1.197091 1.512000
|
|
31 (A1G)--V 2.203194 7.445650
|
|
32 (T1U)--V 2.443000 8.815603
|
|
33 (T1U)--V 2.443000 8.736735
|
|
34 (T1U)--V 2.444716 8.736735
|
|
Total kinetic energy from orbitals= 2.907322491660D+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
|
|
--------------------------------------------------------
|
|
Center ---- Spin Dipole Couplings ----
|
|
3XX-RR 3YY-RR 3ZZ-RR
|
|
--------------------------------------------------------
|
|
1 Atom -1.632003 0.816001 0.816001
|
|
--------------------------------------------------------
|
|
XY XZ YZ
|
|
--------------------------------------------------------
|
|
1 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 -1.6320 173.129 61.777 57.750 1.0000 0.0000 0.0000
|
|
1 Si(29) Bbb 0.8160 -86.565 -30.888 -28.875 0.0000 1.0000 0.0000
|
|
Bcc 0.8160 -86.565 -30.888 -28.875 0.0000 0.0000 1.0000
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
|
|
No NMR shielding tensors so no spin-rotation constants.
|
|
Leave Link 601 at Wed Mar 27 13:02:48 2019, MaxMem= 33554432 cpu: 0.3
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
|
1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC1\CC-pVTZ\Si1(3)\LOOS\27-Mar-2019
|
|
\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVTZ pop=full gfprint\\G2\
|
|
\0,3\Si\\Version=ES64L-G09RevD.01\HF=-288.8521515\MP2=-288.9657215\MP3
|
|
=-288.9803084\PUHF=-288.8521515\PMP2-0=-288.9657215\MP4SDQ=-288.983327
|
|
1\CCSD=-288.9833776\CCSD(T)=-288.9870773\RMSD=3.045e-09\PG=OH [O(Si1)]
|
|
\\@
|
|
|
|
|
|
EVANS BOLDLY PUT 50 ATM. OF ETHYLENE IN A CELL WITH 25 ATM. OF OXYGEN.
|
|
THE APPARATUS SUBSEQUENTLY BLEW UP, BUT LUCKILY NOT BEFORE HE
|
|
OBTAINED THE SPECTRA SHOWN IN FIGURE 8.
|
|
A.J.MERER AND R.S.MULLIKEN, CHEM.REV. 69, 645 (1969)
|
|
Job cpu time: 0 days 0 hours 1 minutes 18.5 seconds.
|
|
File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1
|
|
Normal termination of Gaussian 09 at Wed Mar 27 13:02:48 2019.
|