1284 lines
72 KiB
Plaintext
1284 lines
72 KiB
Plaintext
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Entering Gaussian System, Link 0=g09
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Input=SiH2_3B1.inp
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Output=SiH2_3B1.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-40043.inp" -scrdir="/mnt/beegfs/tmpdir/41496/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 40044.
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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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26-Mar-2019
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******************************************
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-------------------------------------
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#p ROCCSD(T) cc-pVDZ 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=16,11=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 Tue Mar 26 00:11:09 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 = 3
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Si
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X 1 1.
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H 1 R 2 A
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H 1 R 2 A 3 180. 0
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Variables:
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R 1.48656
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A 59.20731
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NAtoms= 3 NQM= 3 NQMF= 0 NMMI= 0 NMMIF= 0
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NMic= 0 NMicF= 0.
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Isotopes and Nuclear Properties:
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(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
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in nuclear magnetons)
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Atom 1 2 3
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IAtWgt= 28 1 1
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AtmWgt= 27.9769284 1.0078250 1.0078250
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NucSpn= 0 1 1
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AtZEff= 0.0000000 0.0000000 0.0000000
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NQMom= 0.0000000 0.0000000 0.0000000
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NMagM= 0.0000000 2.7928460 2.7928460
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AtZNuc= 14.0000000 1.0000000 1.0000000
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Leave Link 101 at Tue Mar 26 00:11:09 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
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Input orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 14 0 0.000000 0.000000 0.000000
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2 1 0 1.276995 0.000000 0.761021
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3 1 0 -1.276995 0.000000 0.761021
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---------------------------------------------------------------------
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Distance matrix (angstroms):
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1 2 3
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1 Si 0.000000
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2 H 1.486563 0.000000
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3 H 1.486563 2.553990 0.000000
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Stoichiometry H2Si(3)
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Framework group C2V[C2(Si),SGV(H2)]
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Deg. of freedom 2
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Full point group C2V NOp 4
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Largest Abelian subgroup C2V NOp 4
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Largest concise Abelian subgroup C2 NOp 2
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Standard orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 14 0 0.000000 0.000000 0.095128
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2 1 0 0.000000 1.276995 -0.665893
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3 1 0 0.000000 -1.276995 -0.665893
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---------------------------------------------------------------------
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Rotational constants (GHZ): 464.1116460 153.7530245 115.4922311
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Leave Link 202 at Tue Mar 26 00:11:09 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-pVDZ (5D, 7F)
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Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
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Ernie: 10 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 9 bf 1 - 1 0.000000000000 0.000000000000 0.179765175726
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0.7886000000D+05 0.2702091351D-03
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0.1182000000D+05 0.2095396936D-02
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0.2692000000D+04 0.1084122576D-01
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0.7634000000D+03 0.4363783127D-01
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0.2496000000D+03 0.1375247993D+00
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0.9028000000D+02 0.3163244534D+00
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0.3529000000D+02 0.4179629285D+00
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0.1451000000D+02 0.2098882371D+00
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0.4053000000D+01 0.1615411384D-01
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Atom Si1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 0.179765175726
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0.2692000000D+04 -0.6381459875D-04
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0.7634000000D+03 -0.2017358541D-03
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0.2496000000D+03 -0.3736158831D-02
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0.9028000000D+02 -0.1629459583D-01
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0.3529000000D+02 -0.8316291647D-01
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0.1451000000D+02 -0.4542923975D-01
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0.4053000000D+01 0.5166796286D+00
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0.1482000000D+01 0.5842349871D+00
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Atom Si1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.179765175726
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0.2692000000D+04 -0.2564766326D-05
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0.7634000000D+03 0.9059832756D-05
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0.9028000000D+02 0.5287894452D-03
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0.3529000000D+02 0.1972166806D-02
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0.1451000000D+02 0.4312525404D-02
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0.4053000000D+01 -0.6824649980D-01
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0.1482000000D+01 -0.3481863201D+00
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0.2517000000D+00 0.1169658641D+01
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Atom Si1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.179765175726
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0.9243000000D-01 0.1000000000D+01
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Atom Si1 Shell 5 P 6 bf 5 - 7 0.000000000000 0.000000000000 0.179765175726
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0.3159000000D+03 0.3948866915D-02
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0.7442000000D+02 0.3004244620D-01
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0.2348000000D+02 0.1279721966D+00
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0.8488000000D+01 0.3227405721D+00
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0.3217000000D+01 0.4587505918D+00
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0.1229000000D+01 0.2686619932D+00
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Atom Si1 Shell 6 P 6 bf 8 - 10 0.000000000000 0.000000000000 0.179765175726
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0.7442000000D+02 0.4294247736D-03
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0.2348000000D+02 -0.1915009785D-02
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0.8488000000D+01 0.1313176898D-02
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0.3217000000D+01 -0.3749655624D-01
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0.1229000000D+01 0.7285614267D-01
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0.2964000000D+00 0.9672092266D+00
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Atom Si1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.179765175726
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0.8768000000D-01 0.1000000000D+01
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Atom Si1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.179765175726
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0.2750000000D+00 0.1000000000D+01
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Atom H2 Shell 9 S 3 bf 19 - 19 0.000000000000 2.413170811704 -1.258356230081
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0.1301000000D+02 0.3349872639D-01
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0.1962000000D+01 0.2348008012D+00
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0.4446000000D+00 0.8136829579D+00
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Atom H2 Shell 10 S 1 bf 20 - 20 0.000000000000 2.413170811704 -1.258356230081
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0.1220000000D+00 0.1000000000D+01
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Atom H2 Shell 11 P 1 bf 21 - 23 0.000000000000 2.413170811704 -1.258356230081
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0.7270000000D+00 0.1000000000D+01
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Atom H3 Shell 12 S 3 bf 24 - 24 0.000000000000 -2.413170811704 -1.258356230081
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0.1301000000D+02 0.3349872639D-01
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0.1962000000D+01 0.2348008012D+00
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0.4446000000D+00 0.8136829579D+00
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Atom H3 Shell 13 S 1 bf 25 - 25 0.000000000000 -2.413170811704 -1.258356230081
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0.1220000000D+00 0.1000000000D+01
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Atom H3 Shell 14 P 1 bf 26 - 28 0.000000000000 -2.413170811704 -1.258356230081
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0.7270000000D+00 0.1000000000D+01
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There are 14 symmetry adapted cartesian basis functions of A1 symmetry.
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There are 2 symmetry adapted cartesian basis functions of A2 symmetry.
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There are 5 symmetry adapted cartesian basis functions of B1 symmetry.
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There are 8 symmetry adapted cartesian basis functions of B2 symmetry.
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There are 13 symmetry adapted basis functions of A1 symmetry.
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There are 2 symmetry adapted basis functions of A2 symmetry.
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There are 5 symmetry adapted basis functions of B1 symmetry.
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There are 8 symmetry adapted basis functions of B2 symmetry.
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28 basis functions, 85 primitive gaussians, 29 cartesian basis functions
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9 alpha electrons 7 beta electrons
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nuclear repulsion energy 10.1744581641 Hartrees.
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IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
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ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
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IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
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NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F
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Integral buffers will be 131072 words long.
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Raffenetti 2 integral format.
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Two-electron integral symmetry is turned on.
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Leave Link 301 at Tue Mar 26 00:11:09 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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One-electron integral symmetry used in STVInt
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NBasis= 28 RedAO= T EigKep= 4.50D-02 NBF= 13 2 5 8
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NBsUse= 28 1.00D-06 EigRej= -1.00D+00 NBFU= 13 2 5 8
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Leave Link 302 at Tue Mar 26 00:11:09 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
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DipDrv: MaxL=1.
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Leave Link 303 at Tue Mar 26 00:11:09 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 8.77D-02 ExpMax= 7.89D+04 ExpMxC= 2.69D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
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Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
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HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
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ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
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FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
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NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
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wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
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NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
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Petite list used in FoFCou.
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Harris En= -289.663607408388
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JPrj=0 DoOrth=F DoCkMO=F.
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Initial guess orbital symmetries:
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Occupied (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1)
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Virtual (A1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B1) (B2)
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(A1) (A1) (B2) (B2) (B1) (A2) (A1) (A1) (B2)
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The electronic state of the initial guess is 3-B1.
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Leave Link 401 at Tue Mar 26 00:11:10 2019, MaxMem= 33554432 cpu: 0.1
|
||
|
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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=951976.
|
||
|
|
IVT= 21551 IEndB= 21551 NGot= 33554432 MDV= 33485906
|
||
|
|
LenX= 33485906 LenY= 33484624
|
||
|
|
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= 406 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||
|
|
Petite list used in FoFCou.
|
||
|
|
|
||
|
|
Cycle 1 Pass 1 IDiag 1:
|
||
|
|
E= -289.989490548979
|
||
|
|
DIIS: error= 2.91D-02 at cycle 1 NSaved= 1.
|
||
|
|
NSaved= 1 IEnMin= 1 EnMin= -289.989490548979 IErMin= 1 ErrMin= 2.91D-02
|
||
|
|
ErrMax= 2.91D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.52D-02 BMatP= 2.52D-02
|
||
|
|
IDIUse=3 WtCom= 7.09D-01 WtEn= 2.91D-01
|
||
|
|
Coeff-Com: 0.100D+01
|
||
|
|
Coeff-En: 0.100D+01
|
||
|
|
Coeff: 0.100D+01
|
||
|
|
Gap= 0.252 Goal= None Shift= 0.000
|
||
|
|
GapD= 0.252 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
|
||
|
|
Damping current iteration by 5.00D-01
|
||
|
|
RMSDP=4.93D-03 MaxDP=4.53D-02 OVMax= 3.50D-02
|
||
|
|
|
||
|
|
Cycle 2 Pass 1 IDiag 1:
|
||
|
|
E= -289.997793628363 Delta-E= -0.008303079384 Rises=F Damp=T
|
||
|
|
DIIS: error= 1.47D-02 at cycle 2 NSaved= 2.
|
||
|
|
NSaved= 2 IEnMin= 2 EnMin= -289.997793628363 IErMin= 2 ErrMin= 1.47D-02
|
||
|
|
ErrMax= 1.47D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.09D-03 BMatP= 2.52D-02
|
||
|
|
IDIUse=3 WtCom= 8.53D-01 WtEn= 1.47D-01
|
||
|
|
Coeff-Com: -0.921D+00 0.192D+01
|
||
|
|
Coeff-En: 0.000D+00 0.100D+01
|
||
|
|
Coeff: -0.785D+00 0.179D+01
|
||
|
|
Gap= 0.232 Goal= None Shift= 0.000
|
||
|
|
RMSDP=2.62D-03 MaxDP=2.95D-02 DE=-8.30D-03 OVMax= 2.12D-02
|
||
|
|
|
||
|
|
Cycle 3 Pass 1 IDiag 1:
|
||
|
|
E= -290.008508839308 Delta-E= -0.010715210944 Rises=F Damp=F
|
||
|
|
DIIS: error= 6.39D-03 at cycle 3 NSaved= 3.
|
||
|
|
NSaved= 3 IEnMin= 3 EnMin= -290.008508839308 IErMin= 3 ErrMin= 6.39D-03
|
||
|
|
ErrMax= 6.39D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.78D-04 BMatP= 6.09D-03
|
||
|
|
IDIUse=3 WtCom= 9.36D-01 WtEn= 6.39D-02
|
||
|
|
Coeff-Com: -0.540D+00 0.104D+01 0.504D+00
|
||
|
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
||
|
|
Coeff: -0.506D+00 0.971D+00 0.535D+00
|
||
|
|
Gap= 0.234 Goal= None Shift= 0.000
|
||
|
|
RMSDP=8.19D-04 MaxDP=6.94D-03 DE=-1.07D-02 OVMax= 9.31D-03
|
||
|
|
|
||
|
|
Cycle 4 Pass 1 IDiag 1:
|
||
|
|
E= -290.009308006893 Delta-E= -0.000799167586 Rises=F Damp=F
|
||
|
|
DIIS: error= 3.64D-03 at cycle 4 NSaved= 4.
|
||
|
|
NSaved= 4 IEnMin= 4 EnMin= -290.009308006893 IErMin= 4 ErrMin= 3.64D-03
|
||
|
|
ErrMax= 3.64D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-04 BMatP= 5.78D-04
|
||
|
|
IDIUse=3 WtCom= 9.64D-01 WtEn= 3.64D-02
|
||
|
|
Coeff-Com: -0.212D-01 0.481D-01-0.114D+01 0.211D+01
|
||
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||
|
|
Coeff: -0.204D-01 0.464D-01-0.110D+01 0.207D+01
|
||
|
|
Gap= 0.234 Goal= None Shift= 0.000
|
||
|
|
RMSDP=8.91D-04 MaxDP=8.79D-03 DE=-7.99D-04 OVMax= 9.50D-03
|
||
|
|
|
||
|
|
Cycle 5 Pass 1 IDiag 1:
|
||
|
|
E= -290.009741168364 Delta-E= -0.000433161471 Rises=F Damp=F
|
||
|
|
DIIS: error= 6.32D-04 at cycle 5 NSaved= 5.
|
||
|
|
NSaved= 5 IEnMin= 5 EnMin= -290.009741168364 IErMin= 5 ErrMin= 6.32D-04
|
||
|
|
ErrMax= 6.32D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.72D-06 BMatP= 1.77D-04
|
||
|
|
IDIUse=3 WtCom= 9.94D-01 WtEn= 6.32D-03
|
||
|
|
Coeff-Com: 0.477D-02-0.898D-02-0.114D-02-0.161D+00 0.117D+01
|
||
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||
|
|
Coeff: 0.474D-02-0.893D-02-0.113D-02-0.160D+00 0.117D+01
|
||
|
|
Gap= 0.235 Goal= None Shift= 0.000
|
||
|
|
RMSDP=1.82D-04 MaxDP=2.16D-03 DE=-4.33D-04 OVMax= 1.58D-03
|
||
|
|
|
||
|
|
Cycle 6 Pass 1 IDiag 1:
|
||
|
|
E= -290.009753167591 Delta-E= -0.000011999226 Rises=F Damp=F
|
||
|
|
DIIS: error= 3.80D-05 at cycle 6 NSaved= 6.
|
||
|
|
NSaved= 6 IEnMin= 6 EnMin= -290.009753167591 IErMin= 6 ErrMin= 3.80D-05
|
||
|
|
ErrMax= 3.80D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.19D-08 BMatP= 3.72D-06
|
||
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
|
Coeff-Com: -0.827D-03 0.193D-02 0.178D-01-0.104D-01-0.147D+00 0.114D+01
|
||
|
|
Coeff: -0.827D-03 0.193D-02 0.178D-01-0.104D-01-0.147D+00 0.114D+01
|
||
|
|
Gap= 0.235 Goal= None Shift= 0.000
|
||
|
|
RMSDP=1.58D-05 MaxDP=1.61D-04 DE=-1.20D-05 OVMax= 1.09D-04
|
||
|
|
|
||
|
|
Cycle 7 Pass 1 IDiag 1:
|
||
|
|
E= -290.009753263205 Delta-E= -0.000000095614 Rises=F Damp=F
|
||
|
|
DIIS: error= 1.50D-05 at cycle 7 NSaved= 7.
|
||
|
|
NSaved= 7 IEnMin= 7 EnMin= -290.009753263205 IErMin= 7 ErrMin= 1.50D-05
|
||
|
|
ErrMax= 1.50D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.74D-09 BMatP= 3.19D-08
|
||
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
|
Coeff-Com: 0.323D-03-0.702D-03-0.409D-02 0.106D-01-0.468D-01-0.431D-02
|
||
|
|
Coeff-Com: 0.104D+01
|
||
|
|
Coeff: 0.323D-03-0.702D-03-0.409D-02 0.106D-01-0.468D-01-0.431D-02
|
||
|
|
Coeff: 0.104D+01
|
||
|
|
Gap= 0.235 Goal= None Shift= 0.000
|
||
|
|
RMSDP=5.84D-06 MaxDP=7.50D-05 DE=-9.56D-08 OVMax= 4.93D-05
|
||
|
|
|
||
|
|
Cycle 8 Pass 1 IDiag 1:
|
||
|
|
E= -290.009753269955 Delta-E= -0.000000006750 Rises=F Damp=F
|
||
|
|
DIIS: error= 2.17D-06 at cycle 8 NSaved= 8.
|
||
|
|
NSaved= 8 IEnMin= 8 EnMin= -290.009753269955 IErMin= 8 ErrMin= 2.17D-06
|
||
|
|
ErrMax= 2.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-10 BMatP= 2.74D-09
|
||
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
|
Coeff-Com: 0.569D-04-0.104D-03 0.310D-03-0.633D-03 0.829D-02-0.242D-01
|
||
|
|
Coeff-Com: -0.107D+00 0.112D+01
|
||
|
|
Coeff: 0.569D-04-0.104D-03 0.310D-03-0.633D-03 0.829D-02-0.242D-01
|
||
|
|
Coeff: -0.107D+00 0.112D+01
|
||
|
|
Gap= 0.235 Goal= None Shift= 0.000
|
||
|
|
RMSDP=8.15D-07 MaxDP=1.00D-05 DE=-6.75D-09 OVMax= 1.06D-05
|
||
|
|
|
||
|
|
Cycle 9 Pass 1 IDiag 1:
|
||
|
|
E= -290.009753270231 Delta-E= -0.000000000276 Rises=F Damp=F
|
||
|
|
DIIS: error= 3.42D-07 at cycle 9 NSaved= 9.
|
||
|
|
NSaved= 9 IEnMin= 9 EnMin= -290.009753270231 IErMin= 9 ErrMin= 3.42D-07
|
||
|
|
ErrMax= 3.42D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.28D-12 BMatP= 1.27D-10
|
||
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
|
Coeff-Com: 0.195D-04-0.369D-04-0.334D-04 0.731D-04 0.147D-03 0.165D-02
|
||
|
|
Coeff-Com: -0.685D-02-0.972D-01 0.110D+01
|
||
|
|
Coeff: 0.195D-04-0.369D-04-0.334D-04 0.731D-04 0.147D-03 0.165D-02
|
||
|
|
Coeff: -0.685D-02-0.972D-01 0.110D+01
|
||
|
|
Gap= 0.235 Goal= None Shift= 0.000
|
||
|
|
RMSDP=1.01D-07 MaxDP=1.14D-06 DE=-2.76D-10 OVMax= 9.30D-07
|
||
|
|
|
||
|
|
Cycle 10 Pass 1 IDiag 1:
|
||
|
|
E= -290.009753270235 Delta-E= -0.000000000004 Rises=F Damp=F
|
||
|
|
DIIS: error= 9.16D-08 at cycle 10 NSaved= 10.
|
||
|
|
NSaved=10 IEnMin=10 EnMin= -290.009753270235 IErMin=10 ErrMin= 9.16D-08
|
||
|
|
ErrMax= 9.16D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-13 BMatP= 2.28D-12
|
||
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
|
Coeff-Com: 0.358D-05-0.728D-05-0.127D-04 0.534D-04-0.229D-03 0.347D-03
|
||
|
|
Coeff-Com: 0.262D-02-0.140D-01-0.114D+00 0.113D+01
|
||
|
|
Coeff: 0.358D-05-0.728D-05-0.127D-04 0.534D-04-0.229D-03 0.347D-03
|
||
|
|
Coeff: 0.262D-02-0.140D-01-0.114D+00 0.113D+01
|
||
|
|
Gap= 0.235 Goal= None Shift= 0.000
|
||
|
|
RMSDP=2.43D-08 MaxDP=2.28D-07 DE=-4.21D-12 OVMax= 3.09D-07
|
||
|
|
|
||
|
|
Cycle 11 Pass 1 IDiag 1:
|
||
|
|
E= -290.009753270236 Delta-E= -0.000000000001 Rises=F Damp=F
|
||
|
|
DIIS: error= 2.06D-08 at cycle 11 NSaved= 11.
|
||
|
|
NSaved=11 IEnMin=11 EnMin= -290.009753270236 IErMin=11 ErrMin= 2.06D-08
|
||
|
|
ErrMax= 2.06D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.97D-15 BMatP= 1.66D-13
|
||
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
|
Coeff-Com: 0.421D-06-0.848D-06-0.134D-05 0.671D-05-0.508D-05-0.431D-04
|
||
|
|
Coeff-Com: 0.106D-03 0.227D-02-0.224D-01-0.546D-01 0.107D+01
|
||
|
|
Coeff: 0.421D-06-0.848D-06-0.134D-05 0.671D-05-0.508D-05-0.431D-04
|
||
|
|
Coeff: 0.106D-03 0.227D-02-0.224D-01-0.546D-01 0.107D+01
|
||
|
|
Gap= 0.235 Goal= None Shift= 0.000
|
||
|
|
RMSDP=6.36D-09 MaxDP=5.04D-08 DE=-6.82D-13 OVMax= 7.00D-08
|
||
|
|
|
||
|
|
SCF Done: E(ROHF) = -290.009753270 A.U. after 11 cycles
|
||
|
|
NFock= 11 Conv=0.64D-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= 2.900114830272D+02 PE=-7.119769701983D+02 EE= 1.217812757367D+02
|
||
|
|
Annihilation of the first spin contaminant:
|
||
|
|
S**2 before annihilation 2.0000, after 2.0000
|
||
|
|
Leave Link 502 at Tue Mar 26 00:11:10 2019, MaxMem= 33554432 cpu: 0.2
|
||
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
||
|
|
Windowed orbitals will be sorted by symmetry type.
|
||
|
|
GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1
|
||
|
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
||
|
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
||
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
||
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
||
|
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
||
|
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||
|
|
Petite list used in FoFCou.
|
||
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0000 S= 1.0000
|
||
|
|
ExpMin= 8.77D-02 ExpMax= 7.89D+04 ExpMxC= 2.69D+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 1.98D-04
|
||
|
|
Largest core mixing into a valence orbital is 9.60D-05
|
||
|
|
Largest valence mixing into a core orbital is 2.19D-04
|
||
|
|
Largest core mixing into a valence orbital is 9.14D-05
|
||
|
|
Range of M.O.s used for correlation: 6 28
|
||
|
|
NBasis= 28 NAE= 9 NBE= 7 NFC= 5 NFV= 0
|
||
|
|
NROrb= 23 NOA= 4 NOB= 2 NVA= 19 NVB= 21
|
||
|
|
Singles contribution to E2= -0.1130148445D-02
|
||
|
|
Leave Link 801 at Tue Mar 26 00:11:10 2019, MaxMem= 33554432 cpu: 0.3
|
||
|
|
(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= 33363126
|
||
|
|
LASXX= 5298 LTotXX= 5298 LenRXX= 11694
|
||
|
|
LTotAB= 6396 MaxLAS= 31740 LenRXY= 0
|
||
|
|
NonZer= 16992 LenScr= 720896 LnRSAI= 31740
|
||
|
|
LnScr1= 720896 LExtra= 0 Total= 1485226
|
||
|
|
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= 2 LenV= 33363126
|
||
|
|
LASXX= 2940 LTotXX= 2940 LenRXX= 5346
|
||
|
|
LTotAB= 2406 MaxLAS= 15870 LenRXY= 0
|
||
|
|
NonZer= 8286 LenScr= 720896 LnRSAI= 15870
|
||
|
|
LnScr1= 720896 LExtra= 0 Total= 1463008
|
||
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
||
|
|
DoSDTr: NPSUse= 1
|
||
|
|
JobTyp=2 Pass 1: I= 1 to 2.
|
||
|
|
(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 = 0.6617050068D-02 E2= -0.1136697271D-01
|
||
|
|
alpha-beta T2 = 0.2795485836D-01 E2= -0.6058072128D-01
|
||
|
|
beta-beta T2 = 0.5015736740D-03 E2= -0.9801159260D-03
|
||
|
|
ANorm= 0.1017898302D+01
|
||
|
|
E2 = -0.7405795836D-01 EUMP2 = -0.29008381122860D+03
|
||
|
|
(S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01
|
||
|
|
E(PUHF)= -0.29000975327D+03 E(PMP2)= -0.29008381123D+03
|
||
|
|
Leave Link 804 at Tue Mar 26 00:11:11 2019, MaxMem= 33554432 cpu: 0.2
|
||
|
|
(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=905543.
|
||
|
|
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= 406 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||
|
|
Petite list used in FoFCou.
|
||
|
|
CCSD(T)
|
||
|
|
=======
|
||
|
|
Iterations= 50 Convergence= 0.100D-06
|
||
|
|
Iteration Nr. 1
|
||
|
|
**********************
|
||
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||
|
|
NAB= 8 NAA= 6 NBB= 1.
|
||
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||
|
|
NAB= 8 NAA= 6 NBB= 1.
|
||
|
|
MP4(R+Q)= 0.18489713D-01
|
||
|
|
Maximum subspace dimension= 5
|
||
|
|
Norm of the A-vectors is 1.5074199D-02 conv= 1.00D-05.
|
||
|
|
RLE energy= -0.0726958645
|
||
|
|
E3= -0.17116065D-01 EROMP3= -0.29010092729D+03
|
||
|
|
E4(SDQ)= -0.37340257D-02 ROMP4(SDQ)= -0.29010466132D+03
|
||
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
||
|
|
DE(Corr)= -0.72669837E-01 E(Corr)= -290.08242311
|
||
|
|
NORM(A)= 0.10171611D+01
|
||
|
|
Iteration Nr. 2
|
||
|
|
**********************
|
||
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||
|
|
NAB= 8 NAA= 6 NBB= 1.
|
||
|
|
Norm of the A-vectors is 1.7028220D-01 conv= 1.00D-05.
|
||
|
|
RLE energy= -0.0754053231
|
||
|
|
DE(Corr)= -0.89499600E-01 E(CORR)= -290.09925287 Delta=-1.68D-02
|
||
|
|
NORM(A)= 0.10185361D+01
|
||
|
|
Iteration Nr. 3
|
||
|
|
**********************
|
||
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||
|
|
NAB= 8 NAA= 6 NBB= 1.
|
||
|
|
Norm of the A-vectors is 1.5139080D-01 conv= 1.00D-05.
|
||
|
|
RLE energy= -0.0794975770
|
||
|
|
DE(Corr)= -0.90201212E-01 E(CORR)= -290.09995448 Delta=-7.02D-04
|
||
|
|
NORM(A)= 0.10209375D+01
|
||
|
|
Iteration Nr. 4
|
||
|
|
**********************
|
||
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||
|
|
NAB= 8 NAA= 6 NBB= 1.
|
||
|
|
Norm of the A-vectors is 1.2162231D-01 conv= 1.00D-05.
|
||
|
|
RLE energy= -0.1006227245
|
||
|
|
DE(Corr)= -0.91410152E-01 E(CORR)= -290.10116342 Delta=-1.21D-03
|
||
|
|
NORM(A)= 0.10374070D+01
|
||
|
|
Iteration Nr. 5
|
||
|
|
**********************
|
||
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||
|
|
NAB= 8 NAA= 6 NBB= 1.
|
||
|
|
Norm of the A-vectors is 3.3522945D-02 conv= 1.00D-05.
|
||
|
|
RLE energy= -0.1017402535
|
||
|
|
DE(Corr)= -0.97365017E-01 E(CORR)= -290.10711829 Delta=-5.95D-03
|
||
|
|
NORM(A)= 0.10385365D+01
|
||
|
|
Iteration Nr. 6
|
||
|
|
**********************
|
||
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||
|
|
NAB= 8 NAA= 6 NBB= 1.
|
||
|
|
Norm of the A-vectors is 4.1322620D-02 conv= 1.00D-05.
|
||
|
|
RLE energy= -0.0960611192
|
||
|
|
DE(Corr)= -0.97666211E-01 E(CORR)= -290.10741948 Delta=-3.01D-04
|
||
|
|
NORM(A)= 0.10333960D+01
|
||
|
|
Iteration Nr. 7
|
||
|
|
**********************
|
||
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||
|
|
NAB= 8 NAA= 6 NBB= 1.
|
||
|
|
Norm of the A-vectors is 8.0863046D-04 conv= 1.00D-05.
|
||
|
|
RLE energy= -0.0961702121
|
||
|
|
DE(Corr)= -0.96114921E-01 E(CORR)= -290.10586819 Delta= 1.55D-03
|
||
|
|
NORM(A)= 0.10335287D+01
|
||
|
|
Iteration Nr. 8
|
||
|
|
**********************
|
||
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||
|
|
NAB= 8 NAA= 6 NBB= 1.
|
||
|
|
Norm of the A-vectors is 2.5587566D-04 conv= 1.00D-05.
|
||
|
|
RLE energy= -0.0961445230
|
||
|
|
DE(Corr)= -0.96151819E-01 E(CORR)= -290.10590509 Delta=-3.69D-05
|
||
|
|
NORM(A)= 0.10335010D+01
|
||
|
|
Iteration Nr. 9
|
||
|
|
**********************
|
||
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||
|
|
NAB= 8 NAA= 6 NBB= 1.
|
||
|
|
Norm of the A-vectors is 5.2038738D-05 conv= 1.00D-05.
|
||
|
|
RLE energy= -0.0961426172
|
||
|
|
DE(Corr)= -0.96143577E-01 E(CORR)= -290.10589685 Delta= 8.24D-06
|
||
|
|
NORM(A)= 0.10334982D+01
|
||
|
|
Iteration Nr. 10
|
||
|
|
**********************
|
||
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||
|
|
NAB= 8 NAA= 6 NBB= 1.
|
||
|
|
Norm of the A-vectors is 1.2694160D-05 conv= 1.00D-05.
|
||
|
|
RLE energy= -0.0961428971
|
||
|
|
DE(Corr)= -0.96142835E-01 E(CORR)= -290.10589611 Delta= 7.42D-07
|
||
|
|
NORM(A)= 0.10334983D+01
|
||
|
|
Iteration Nr. 11
|
||
|
|
**********************
|
||
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||
|
|
NAB= 8 NAA= 6 NBB= 1.
|
||
|
|
Norm of the A-vectors is 4.8073413D-06 conv= 1.00D-05.
|
||
|
|
RLE energy= -0.0961429402
|
||
|
|
DE(Corr)= -0.96142912E-01 E(CORR)= -290.10589618 Delta=-7.65D-08
|
||
|
|
NORM(A)= 0.10334984D+01
|
||
|
|
CI/CC converged in 11 iterations to DelEn=-7.65D-08 Conv= 1.00D-07 ErrA1= 4.81D-06 Conv= 1.00D-05
|
||
|
|
Largest amplitude= 4.47D-02
|
||
|
|
Time for triples= 3.05 seconds.
|
||
|
|
T4(CCSD)= -0.19167576D-02
|
||
|
|
T5(CCSD)= 0.51522692D-04
|
||
|
|
CCSD(T)= -0.29010776142D+03
|
||
|
|
Discarding MO integrals.
|
||
|
|
Leave Link 913 at Tue Mar 26 00:11:22 2019, MaxMem= 33554432 cpu: 5.3
|
||
|
|
(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) (B2) (A1) (B1) (A1) (B2) (A1) (B1)
|
||
|
|
Virtual (A1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B1) (B2)
|
||
|
|
(A1) (A1) (B2) (B2) (B1) (A2) (A1) (A1) (B2)
|
||
|
|
The electronic state is 3-B1.
|
||
|
|
Alpha occ. eigenvalues -- -68.80042 -6.15151 -4.26248 -4.25943 -4.25139
|
||
|
|
Alpha occ. eigenvalues -- -0.72798 -0.51306 -0.38884 -0.30336
|
||
|
|
Alpha virt. eigenvalues -- 0.15285 0.15993 0.35492 0.40255 0.42467
|
||
|
|
Alpha virt. eigenvalues -- 0.43909 0.48638 0.48651 0.48747 0.59902
|
||
|
|
Alpha virt. eigenvalues -- 0.61797 0.90238 1.07397 1.56096 1.64162
|
||
|
|
Alpha virt. eigenvalues -- 1.69779 1.82198 2.09354 2.26589
|
||
|
|
Molecular Orbital Coefficients:
|
||
|
|
1 2 3 4 5
|
||
|
|
(A1)--O (A1)--O (B2)--O (A1)--O (B1)--O
|
||
|
|
Eigenvalues -- -68.80042 -6.15151 -4.26248 -4.25943 -4.25139
|
||
|
|
1 1 Si 1S 1.00084 -0.26480 0.00000 0.00009 0.00000
|
||
|
|
2 2S -0.00314 1.03239 0.00000 -0.00033 0.00000
|
||
|
|
3 3S 0.00058 0.03109 0.00000 0.00009 0.00000
|
||
|
|
4 4S -0.00036 -0.01431 0.00000 0.00058 0.00000
|
||
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.99465
|
||
|
|
6 5PY 0.00000 0.00000 0.99453 0.00000 0.00000
|
||
|
|
7 5PZ 0.00001 0.00054 0.00000 0.99446 0.00000
|
||
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.01859
|
||
|
|
9 6PY 0.00000 0.00000 0.01824 0.00000 0.00000
|
||
|
|
10 6PZ -0.00004 -0.00056 0.00000 0.01903 0.00000
|
||
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 -0.00291
|
||
|
|
12 7PY 0.00000 0.00000 -0.00364 0.00000 0.00000
|
||
|
|
13 7PZ 0.00005 0.00142 0.00000 -0.00332 0.00000
|
||
|
|
14 8D 0 -0.00001 -0.00007 0.00000 0.00010 0.00000
|
||
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00011
|
||
|
|
16 8D-1 0.00000 0.00000 0.00039 0.00000 0.00000
|
||
|
|
17 8D+2 -0.00003 -0.00021 0.00000 -0.00010 0.00000
|
||
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
19 2 H 1S -0.00007 -0.00094 0.00096 -0.00054 0.00000
|
||
|
|
20 2S 0.00007 0.00286 0.00114 -0.00060 0.00000
|
||
|
|
21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
22 3PY 0.00004 0.00015 -0.00083 0.00045 0.00000
|
||
|
|
23 3PZ -0.00003 -0.00021 0.00049 -0.00029 0.00000
|
||
|
|
24 3 H 1S -0.00007 -0.00094 -0.00096 -0.00054 0.00000
|
||
|
|
25 2S 0.00007 0.00286 -0.00114 -0.00060 0.00000
|
||
|
|
26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
27 3PY -0.00004 -0.00015 -0.00083 -0.00045 0.00000
|
||
|
|
28 3PZ -0.00003 -0.00021 -0.00049 -0.00029 0.00000
|
||
|
|
6 7 8 9 10
|
||
|
|
(A1)--O (B2)--O (A1)--O (B1)--O (A1)--V
|
||
|
|
Eigenvalues -- -0.72798 -0.51306 -0.38884 -0.30336 0.15285
|
||
|
|
1 1 Si 1S 0.05198 0.00000 0.03565 0.00000 0.02624
|
||
|
|
2 2S -0.20949 0.00000 -0.15005 0.00000 -0.15114
|
||
|
|
3 3S 0.38975 0.00000 0.28044 0.00000 0.13927
|
||
|
|
4 4S 0.24127 0.00000 0.49504 0.00000 1.67716
|
||
|
|
5 5PX 0.00000 0.00000 0.00000 -0.21624 0.00000
|
||
|
|
6 5PY 0.00000 -0.16275 0.00000 0.00000 0.00000
|
||
|
|
7 5PZ 0.06238 0.00000 -0.18133 0.00000 0.06788
|
||
|
|
8 6PX 0.00000 0.00000 0.00000 0.52813 0.00000
|
||
|
|
9 6PY 0.00000 0.34420 0.00000 0.00000 0.00000
|
||
|
|
10 6PZ -0.12332 0.00000 0.44266 0.00000 -0.12041
|
||
|
|
11 7PX 0.00000 0.00000 0.00000 0.59397 0.00000
|
||
|
|
12 7PY 0.00000 0.15082 0.00000 0.00000 0.00000
|
||
|
|
13 7PZ -0.06004 0.00000 0.32942 0.00000 -1.15273
|
||
|
|
14 8D 0 -0.00975 0.00000 0.04085 0.00000 0.01843
|
||
|
|
15 8D+1 0.00000 0.00000 0.00000 0.04627 0.00000
|
||
|
|
16 8D-1 0.00000 -0.08191 0.00000 0.00000 0.00000
|
||
|
|
17 8D+2 -0.03865 0.00000 0.08491 0.00000 0.11022
|
||
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
19 2 H 1S 0.25126 0.31354 -0.13913 0.00000 -0.13676
|
||
|
|
20 2S 0.10093 0.18389 -0.16178 0.00000 -1.24602
|
||
|
|
21 3PX 0.00000 0.00000 0.00000 0.01274 0.00000
|
||
|
|
22 3PY -0.01957 -0.01328 0.00429 0.00000 -0.00168
|
||
|
|
23 3PZ 0.00965 0.01127 0.00682 0.00000 -0.01241
|
||
|
|
24 3 H 1S 0.25126 -0.31354 -0.13913 0.00000 -0.13676
|
||
|
|
25 2S 0.10093 -0.18389 -0.16178 0.00000 -1.24602
|
||
|
|
26 3PX 0.00000 0.00000 0.00000 0.01274 0.00000
|
||
|
|
27 3PY 0.01957 -0.01328 -0.00429 0.00000 0.00168
|
||
|
|
28 3PZ 0.00965 -0.01127 0.00682 0.00000 -0.01241
|
||
|
|
11 12 13 14 15
|
||
|
|
(B2)--V (A1)--V (B2)--V (A1)--V (B1)--V
|
||
|
|
Eigenvalues -- 0.15993 0.35492 0.40255 0.42467 0.43909
|
||
|
|
1 1 Si 1S 0.00000 0.06455 0.00000 -0.03471 0.00000
|
||
|
|
2 2S 0.00000 0.12041 0.00000 -0.08194 0.00000
|
||
|
|
3 3S 0.00000 1.41223 0.00000 -0.79975 0.00000
|
||
|
|
4 4S 0.00000 -1.34365 0.00000 1.35390 0.00000
|
||
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 -0.28062
|
||
|
|
6 5PY -0.08286 0.00000 -0.22489 0.00000 0.00000
|
||
|
|
7 5PZ 0.00000 0.04913 0.00000 0.25388 0.00000
|
||
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 1.24347
|
||
|
|
9 6PY 0.14664 0.00000 1.00036 0.00000 0.00000
|
||
|
|
10 6PZ 0.00000 -0.25548 0.00000 -1.11611 0.00000
|
||
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 -1.16429
|
||
|
|
12 7PY 1.83085 0.00000 -0.42963 0.00000 0.00000
|
||
|
|
13 7PZ 0.00000 0.31525 0.00000 0.78906 0.00000
|
||
|
|
14 8D 0 0.00000 -0.06487 0.00000 -0.06179 0.00000
|
||
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.11006
|
||
|
|
16 8D-1 0.10796 0.00000 -0.19637 0.00000 0.00000
|
||
|
|
17 8D+2 0.00000 -0.30600 0.00000 0.00734 0.00000
|
||
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
19 2 H 1S -0.11988 0.26200 0.25715 0.08668 0.00000
|
||
|
|
20 2S -1.30172 -0.25997 -0.73998 -0.47186 0.00000
|
||
|
|
21 3PX 0.00000 0.00000 0.00000 0.00000 0.01936
|
||
|
|
22 3PY 0.01586 -0.00232 -0.00079 -0.00913 0.00000
|
||
|
|
23 3PZ 0.00419 0.00994 0.00795 -0.01575 0.00000
|
||
|
|
24 3 H 1S 0.11988 0.26200 -0.25715 0.08668 0.00000
|
||
|
|
25 2S 1.30172 -0.25997 0.73998 -0.47186 0.00000
|
||
|
|
26 3PX 0.00000 0.00000 0.00000 0.00000 0.01936
|
||
|
|
27 3PY 0.01586 0.00232 -0.00079 0.00913 0.00000
|
||
|
|
28 3PZ -0.00419 0.00994 -0.00795 -0.01575 0.00000
|
||
|
|
16 17 18 19 20
|
||
|
|
(A2)--V (A1)--V (B1)--V (B2)--V (A1)--V
|
||
|
|
Eigenvalues -- 0.48638 0.48651 0.48747 0.59902 0.61797
|
||
|
|
1 1 Si 1S 0.00000 -0.00035 0.00000 0.00000 -0.05224
|
||
|
|
2 2S 0.00000 0.00972 0.00000 0.00000 -0.17776
|
||
|
|
3 3S 0.00000 0.01442 0.00000 0.00000 -1.30733
|
||
|
|
4 4S 0.00000 -0.08389 0.00000 0.00000 3.36469
|
||
|
|
5 5PX 0.00000 0.00000 0.03606 0.00000 0.00000
|
||
|
|
6 5PY 0.00000 0.00000 0.00000 0.15570 0.00000
|
||
|
|
7 5PZ 0.00000 0.01706 0.00000 0.00000 -0.10223
|
||
|
|
8 6PX 0.00000 0.00000 -0.14410 0.00000 0.00000
|
||
|
|
9 6PY 0.00000 0.00000 0.00000 -0.63215 0.00000
|
||
|
|
10 6PZ 0.00000 -0.07083 0.00000 0.00000 0.41649
|
||
|
|
11 7PX 0.00000 0.00000 0.10309 0.00000 0.00000
|
||
|
|
12 7PY 0.00000 0.00000 0.00000 2.03711 0.00000
|
||
|
|
13 7PZ 0.00000 0.09618 0.00000 0.00000 -1.28378
|
||
|
|
14 8D 0 0.00000 0.96797 0.00000 0.00000 -0.10122
|
||
|
|
15 8D+1 0.00000 0.00000 0.97994 0.00000 0.00000
|
||
|
|
16 8D-1 0.00000 0.00000 0.00000 -0.96819 0.00000
|
||
|
|
17 8D+2 0.00000 -0.13420 0.00000 0.00000 -0.85987
|
||
|
|
18 8D-2 0.96652 0.00000 0.00000 0.00000 0.00000
|
||
|
|
19 2 H 1S 0.00000 0.02731 0.00000 0.25730 0.26789
|
||
|
|
20 2S 0.00000 0.03131 0.00000 -1.71375 -1.79771
|
||
|
|
21 3PX 0.05420 0.00000 -0.03738 0.00000 0.00000
|
||
|
|
22 3PY 0.00000 -0.02359 0.00000 0.05649 0.06549
|
||
|
|
23 3PZ 0.00000 -0.03494 0.00000 -0.05618 -0.01848
|
||
|
|
24 3 H 1S 0.00000 0.02731 0.00000 -0.25730 0.26789
|
||
|
|
25 2S 0.00000 0.03131 0.00000 1.71375 -1.79771
|
||
|
|
26 3PX -0.05420 0.00000 -0.03738 0.00000 0.00000
|
||
|
|
27 3PY 0.00000 0.02359 0.00000 0.05649 -0.06549
|
||
|
|
28 3PZ 0.00000 -0.03494 0.00000 0.05618 -0.01848
|
||
|
|
21 22 23 24 25
|
||
|
|
(A1)--V (B2)--V (B2)--V (B1)--V (A2)--V
|
||
|
|
Eigenvalues -- 0.90238 1.07397 1.56096 1.64162 1.69779
|
||
|
|
1 1 Si 1S -0.02089 0.00000 0.00000 0.00000 0.00000
|
||
|
|
2 2S 0.08070 0.00000 0.00000 0.00000 0.00000
|
||
|
|
3 3S -0.21382 0.00000 0.00000 0.00000 0.00000
|
||
|
|
4 4S 0.20782 0.00000 0.00000 0.00000 0.00000
|
||
|
|
5 5PX 0.00000 0.00000 0.00000 0.04780 0.00000
|
||
|
|
6 5PY 0.00000 0.14114 0.00968 0.00000 0.00000
|
||
|
|
7 5PZ -0.09993 0.00000 0.00000 0.00000 0.00000
|
||
|
|
8 6PX 0.00000 0.00000 0.00000 -0.16849 0.00000
|
||
|
|
9 6PY 0.00000 -0.51163 -0.04475 0.00000 0.00000
|
||
|
|
10 6PZ 0.38629 0.00000 0.00000 0.00000 0.00000
|
||
|
|
11 7PX 0.00000 0.00000 0.00000 -0.14740 0.00000
|
||
|
|
12 7PY 0.00000 0.00693 -0.13822 0.00000 0.00000
|
||
|
|
13 7PZ -0.09994 0.00000 0.00000 0.00000 0.00000
|
||
|
|
14 8D 0 0.08252 0.00000 0.00000 0.00000 0.00000
|
||
|
|
15 8D+1 0.00000 0.00000 0.00000 0.30236 0.00000
|
||
|
|
16 8D-1 0.00000 0.83090 -0.35179 0.00000 0.00000
|
||
|
|
17 8D+2 0.80003 0.00000 0.00000 0.00000 0.00000
|
||
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 -0.51161
|
||
|
|
19 2 H 1S 0.95712 1.00627 -0.18356 0.00000 0.00000
|
||
|
|
20 2S -0.56907 -0.52430 0.17126 0.00000 0.00000
|
||
|
|
21 3PX 0.00000 0.00000 0.00000 0.75165 0.77145
|
||
|
|
22 3PY 0.00511 0.13306 0.32829 0.00000 0.00000
|
||
|
|
23 3PZ -0.05496 0.02403 0.65003 0.00000 0.00000
|
||
|
|
24 3 H 1S 0.95712 -1.00627 0.18356 0.00000 0.00000
|
||
|
|
25 2S -0.56907 0.52430 -0.17126 0.00000 0.00000
|
||
|
|
26 3PX 0.00000 0.00000 0.00000 0.75165 -0.77145
|
||
|
|
27 3PY -0.00511 0.13306 0.32829 0.00000 0.00000
|
||
|
|
28 3PZ -0.05496 -0.02403 -0.65003 0.00000 0.00000
|
||
|
|
26 27 28
|
||
|
|
(A1)--V (A1)--V (B2)--V
|
||
|
|
Eigenvalues -- 1.82198 2.09354 2.26589
|
||
|
|
1 1 Si 1S -0.00046 0.03404 0.00000
|
||
|
|
2 2S -0.00192 -0.07142 0.00000
|
||
|
|
3 3S -0.00617 0.58444 0.00000
|
||
|
|
4 4S 0.18106 0.89887 0.00000
|
||
|
|
5 5PX 0.00000 0.00000 0.00000
|
||
|
|
6 5PY 0.00000 0.00000 -0.19537
|
||
|
|
7 5PZ 0.04080 0.09124 0.00000
|
||
|
|
8 6PX 0.00000 0.00000 0.00000
|
||
|
|
9 6PY 0.00000 0.00000 1.21892
|
||
|
|
10 6PZ -0.15739 -0.60608 0.00000
|
||
|
|
11 7PX 0.00000 0.00000 0.00000
|
||
|
|
12 7PY 0.00000 0.00000 0.52826
|
||
|
|
13 7PZ -0.19474 -0.22598 0.00000
|
||
|
|
14 8D 0 0.45817 -0.15776 0.00000
|
||
|
|
15 8D+1 0.00000 0.00000 0.00000
|
||
|
|
16 8D-1 0.00000 0.00000 -1.01004
|
||
|
|
17 8D+2 0.27011 -0.65520 0.00000
|
||
|
|
18 8D-2 0.00000 0.00000 0.00000
|
||
|
|
19 2 H 1S 0.11424 -0.29513 -0.56339
|
||
|
|
20 2S -0.17616 -0.69180 -0.70864
|
||
|
|
21 3PX 0.00000 0.00000 0.00000
|
||
|
|
22 3PY 0.46689 0.76294 0.92042
|
||
|
|
23 3PZ 0.64469 -0.57009 -0.46331
|
||
|
|
24 3 H 1S 0.11424 -0.29513 0.56339
|
||
|
|
25 2S -0.17616 -0.69180 0.70864
|
||
|
|
26 3PX 0.00000 0.00000 0.00000
|
||
|
|
27 3PY -0.46689 -0.76294 0.92042
|
||
|
|
28 3PZ 0.64469 -0.57009 0.46331
|
||
|
|
Alpha Density Matrix:
|
||
|
|
1 2 3 4 5
|
||
|
|
1 1 Si 1S 1.07578
|
||
|
|
2 2S -0.29276 1.13224
|
||
|
|
3 3S 0.02261 -0.09164 0.23152
|
||
|
|
4 4S 0.03362 -0.13960 0.23242 0.30348
|
||
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 1.03609
|
||
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
7 5PZ -0.00327 0.01437 -0.02643 -0.07415 0.00000
|
||
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 -0.09571
|
||
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
10 6PZ 0.00948 -0.04117 0.07606 0.18940 0.00000
|
||
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 -0.13134
|
||
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
13 7PZ 0.00829 -0.03539 0.06903 0.14857 0.00000
|
||
|
|
14 8D 0 0.00096 -0.00416 0.00766 0.01787 0.00000
|
||
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00990
|
||
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
17 8D+2 0.00104 -0.00486 0.00874 0.03271 0.00000
|
||
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
19 2 H 1S 0.00828 -0.03273 0.05888 -0.00824 0.00000
|
||
|
|
20 2S -0.00121 0.00608 -0.00594 -0.05578 0.00000
|
||
|
|
21 3PX 0.00000 0.00000 0.00000 0.00000 -0.00275
|
||
|
|
22 3PY -0.00086 0.00361 -0.00642 -0.00260 0.00000
|
||
|
|
23 3PZ 0.00077 -0.00326 0.00567 0.00570 0.00000
|
||
|
|
24 3 H 1S 0.00828 -0.03273 0.05888 -0.00824 0.00000
|
||
|
|
25 2S -0.00121 0.00608 -0.00594 -0.05578 0.00000
|
||
|
|
26 3PX 0.00000 0.00000 0.00000 0.00000 -0.00275
|
||
|
|
27 3PY 0.00086 -0.00361 0.00642 0.00260 0.00000
|
||
|
|
28 3PZ 0.00077 -0.00326 0.00567 0.00570 0.00000
|
||
|
|
6 7 8 9 10
|
||
|
|
6 5PY 1.01558
|
||
|
|
7 5PZ 0.00000 1.02572
|
||
|
|
8 6PX 0.00000 0.00000 0.27927
|
||
|
|
9 6PY -0.03788 0.00000 0.00000 0.11881
|
||
|
|
10 6PZ 0.00000 -0.06904 0.00000 0.00000 0.21152
|
||
|
|
11 7PX 0.00000 0.00000 0.31364 0.00000 0.00000
|
||
|
|
12 7PY -0.02817 0.00000 0.00000 0.05184 0.00000
|
||
|
|
13 7PZ 0.00000 -0.06678 0.00000 0.00000 0.15316
|
||
|
|
14 8D 0 0.00000 -0.00792 0.00000 0.00000 0.01929
|
||
|
|
15 8D+1 0.00000 0.00000 0.02444 0.00000 0.00000
|
||
|
|
16 8D-1 0.01371 0.00000 0.00000 -0.02819 0.00000
|
||
|
|
17 8D+2 0.00000 -0.01791 0.00000 0.00000 0.04235
|
||
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
19 2 H 1S -0.05007 0.04036 0.00000 0.10794 -0.09258
|
||
|
|
20 2S -0.02880 0.03503 0.00000 0.06332 -0.08407
|
||
|
|
21 3PX 0.00000 0.00000 0.00673 0.00000 0.00000
|
||
|
|
22 3PY 0.00134 -0.00155 0.00000 -0.00459 0.00432
|
||
|
|
23 3PZ -0.00135 -0.00092 0.00000 0.00389 0.00182
|
||
|
|
24 3 H 1S 0.05007 0.04036 0.00000 -0.10794 -0.09258
|
||
|
|
25 2S 0.02880 0.03503 0.00000 -0.06332 -0.08407
|
||
|
|
26 3PX 0.00000 0.00000 0.00673 0.00000 0.00000
|
||
|
|
27 3PY 0.00134 0.00155 0.00000 -0.00459 -0.00432
|
||
|
|
28 3PZ 0.00135 -0.00092 0.00000 -0.00389 0.00182
|
||
|
|
11 12 13 14 15
|
||
|
|
11 7PX 0.35281
|
||
|
|
12 7PY 0.00000 0.02276
|
||
|
|
13 7PZ 0.00000 0.00000 0.11213
|
||
|
|
14 8D 0 0.00000 0.00000 0.01404 0.00176
|
||
|
|
15 8D+1 0.02749 0.00000 0.00000 0.00000 0.00214
|
||
|
|
16 8D-1 0.00000 -0.01236 0.00000 0.00000 0.00000
|
||
|
|
17 8D+2 0.00000 0.00000 0.03029 0.00385 0.00000
|
||
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
19 2 H 1S 0.00000 0.04728 -0.06092 -0.00813 0.00000
|
||
|
|
20 2S 0.00000 0.02773 -0.05935 -0.00759 0.00000
|
||
|
|
21 3PX 0.00757 0.00000 0.00000 0.00000 0.00059
|
||
|
|
22 3PY 0.00000 -0.00200 0.00259 0.00037 0.00000
|
||
|
|
23 3PZ 0.00000 0.00170 0.00167 0.00018 0.00000
|
||
|
|
24 3 H 1S 0.00000 -0.04728 -0.06092 -0.00813 0.00000
|
||
|
|
25 2S 0.00000 -0.02773 -0.05935 -0.00759 0.00000
|
||
|
|
26 3PX 0.00757 0.00000 0.00000 0.00000 0.00059
|
||
|
|
27 3PY 0.00000 -0.00200 -0.00259 -0.00037 0.00000
|
||
|
|
28 3PZ 0.00000 -0.00170 0.00167 0.00018 0.00000
|
||
|
|
16 17 18 19 20
|
||
|
|
16 8D-1 0.00671
|
||
|
|
17 8D+2 0.00000 0.00870
|
||
|
|
18 8D-2 0.00000 0.00000 0.00000
|
||
|
|
19 2 H 1S -0.02568 -0.02153 0.00000 0.18080
|
||
|
|
20 2S -0.01506 -0.01764 0.00000 0.10552 0.07018
|
||
|
|
21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
22 3PY 0.00109 0.00112 0.00000 -0.00968 -0.00511
|
||
|
|
23 3PZ -0.00092 0.00021 0.00000 0.00501 0.00194
|
||
|
|
24 3 H 1S 0.02568 -0.02153 0.00000 -0.01582 -0.00979
|
||
|
|
25 2S 0.01506 -0.01764 0.00000 -0.00979 0.00255
|
||
|
|
26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
27 3PY 0.00109 -0.00112 0.00000 0.00135 0.00023
|
||
|
|
28 3PZ 0.00092 0.00021 0.00000 -0.00206 -0.00220
|
||
|
|
21 22 23 24 25
|
||
|
|
21 3PX 0.00016
|
||
|
|
22 3PY 0.00000 0.00058
|
||
|
|
23 3PZ 0.00000 -0.00031 0.00027
|
||
|
|
24 3 H 1S 0.00000 -0.00135 -0.00206 0.18080
|
||
|
|
25 2S 0.00000 -0.00023 -0.00220 0.10552 0.07018
|
||
|
|
26 3PX 0.00016 0.00000 0.00000 0.00000 0.00000
|
||
|
|
27 3PY 0.00000 -0.00022 0.00001 0.00968 0.00511
|
||
|
|
28 3PZ 0.00000 -0.00001 0.00001 0.00501 0.00194
|
||
|
|
26 27 28
|
||
|
|
26 3PX 0.00016
|
||
|
|
27 3PY 0.00000 0.00058
|
||
|
|
28 3PZ 0.00000 0.00031 0.00027
|
||
|
|
Beta Density Matrix:
|
||
|
|
1 2 3 4 5
|
||
|
|
1 1 Si 1S 1.07450
|
||
|
|
2 2S -0.28741 1.10972
|
||
|
|
3 3S 0.01261 -0.04956 0.15287
|
||
|
|
4 4S 0.01597 -0.06532 0.09359 0.05841
|
||
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.98933
|
||
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
7 5PZ 0.00320 -0.01284 0.02442 0.01561 0.00000
|
||
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.01849
|
||
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
10 6PZ -0.00630 0.02525 -0.04808 -0.02973 0.00000
|
||
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 -0.00289
|
||
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
13 7PZ -0.00345 0.01404 -0.02336 -0.01451 0.00000
|
||
|
|
14 8D 0 -0.00049 0.00197 -0.00380 -0.00235 0.00000
|
||
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00011
|
||
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
17 8D+2 -0.00199 0.00788 -0.01507 -0.00932 0.00000
|
||
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
19 2 H 1S 0.01324 -0.05361 0.09790 0.06063 0.00000
|
||
|
|
20 2S 0.00456 -0.01819 0.03943 0.02431 0.00000
|
||
|
|
21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
22 3PY -0.00102 0.00426 -0.00762 -0.00472 0.00000
|
||
|
|
23 3PZ 0.00052 -0.00223 0.00375 0.00233 0.00000
|
||
|
|
24 3 H 1S 0.01324 -0.05361 0.09790 0.06063 0.00000
|
||
|
|
25 2S 0.00456 -0.01819 0.03943 0.02431 0.00000
|
||
|
|
26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
27 3PY 0.00102 -0.00426 0.00762 0.00472 0.00000
|
||
|
|
28 3PZ 0.00052 -0.00223 0.00375 0.00233 0.00000
|
||
|
|
6 7 8 9 10
|
||
|
|
6 5PY 1.01558
|
||
|
|
7 5PZ 0.00000 0.99283
|
||
|
|
8 6PX 0.00000 0.00000 0.00035
|
||
|
|
9 6PY -0.03788 0.00000 0.00000 0.11881
|
||
|
|
10 6PZ 0.00000 0.01123 0.00000 0.00000 0.01557
|
||
|
|
11 7PX 0.00000 0.00000 -0.00005 0.00000 0.00000
|
||
|
|
12 7PY -0.02817 0.00000 0.00000 0.05184 0.00000
|
||
|
|
13 7PZ 0.00000 -0.00704 0.00000 0.00000 0.00734
|
||
|
|
14 8D 0 0.00000 -0.00051 0.00000 0.00000 0.00120
|
||
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
16 8D-1 0.01371 0.00000 0.00000 -0.02819 0.00000
|
||
|
|
17 8D+2 0.00000 -0.00251 0.00000 0.00000 0.00477
|
||
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
19 2 H 1S -0.05007 0.01514 0.00000 0.10794 -0.03100
|
||
|
|
20 2S -0.02880 0.00570 0.00000 0.06332 -0.01246
|
||
|
|
21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
22 3PY 0.00134 -0.00077 0.00000 -0.00459 0.00242
|
||
|
|
23 3PZ -0.00135 0.00032 0.00000 0.00389 -0.00120
|
||
|
|
24 3 H 1S 0.05007 0.01514 0.00000 -0.10794 -0.03100
|
||
|
|
25 2S 0.02880 0.00570 0.00000 -0.06332 -0.01246
|
||
|
|
26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
27 3PY 0.00134 0.00077 0.00000 -0.00459 -0.00242
|
||
|
|
28 3PZ 0.00135 0.00032 0.00000 -0.00389 -0.00120
|
||
|
|
11 12 13 14 15
|
||
|
|
11 7PX 0.00001
|
||
|
|
12 7PY 0.00000 0.02276
|
||
|
|
13 7PZ 0.00000 0.00000 0.00362
|
||
|
|
14 8D 0 0.00000 0.00000 0.00058 0.00010
|
||
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
16 8D-1 0.00000 -0.01236 0.00000 0.00000 0.00000
|
||
|
|
17 8D+2 0.00000 0.00000 0.00232 0.00038 0.00000
|
||
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
19 2 H 1S 0.00000 0.04728 -0.01508 -0.00245 0.00000
|
||
|
|
20 2S 0.00000 0.02773 -0.00605 -0.00098 0.00000
|
||
|
|
21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
22 3PY 0.00000 -0.00200 0.00117 0.00019 0.00000
|
||
|
|
23 3PZ 0.00000 0.00170 -0.00058 -0.00009 0.00000
|
||
|
|
24 3 H 1S 0.00000 -0.04728 -0.01508 -0.00245 0.00000
|
||
|
|
25 2S 0.00000 -0.02773 -0.00605 -0.00098 0.00000
|
||
|
|
26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
27 3PY 0.00000 -0.00200 -0.00117 -0.00019 0.00000
|
||
|
|
28 3PZ 0.00000 -0.00170 -0.00058 -0.00009 0.00000
|
||
|
|
16 17 18 19 20
|
||
|
|
16 8D-1 0.00671
|
||
|
|
17 8D+2 0.00000 0.00149
|
||
|
|
18 8D-2 0.00000 0.00000 0.00000
|
||
|
|
19 2 H 1S -0.02568 -0.00971 0.00000 0.16144
|
||
|
|
20 2S -0.01506 -0.00390 0.00000 0.08302 0.04401
|
||
|
|
21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
22 3PY 0.00109 0.00076 0.00000 -0.00908 -0.00442
|
||
|
|
23 3PZ -0.00092 -0.00037 0.00000 0.00596 0.00305
|
||
|
|
24 3 H 1S 0.02568 -0.00971 0.00000 -0.03518 -0.03230
|
||
|
|
25 2S 0.01506 -0.00390 0.00000 -0.03230 -0.02362
|
||
|
|
26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
27 3PY 0.00109 -0.00076 0.00000 0.00075 -0.00047
|
||
|
|
28 3PZ 0.00092 -0.00037 0.00000 -0.00111 -0.00110
|
||
|
|
21 22 23 24 25
|
||
|
|
21 3PX 0.00000
|
||
|
|
22 3PY 0.00000 0.00056
|
||
|
|
23 3PZ 0.00000 -0.00034 0.00022
|
||
|
|
24 3 H 1S 0.00000 -0.00075 -0.00111 0.16144
|
||
|
|
25 2S 0.00000 0.00047 -0.00110 0.08302 0.04401
|
||
|
|
26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
27 3PY 0.00000 -0.00021 0.00004 0.00908 0.00442
|
||
|
|
28 3PZ 0.00000 -0.00004 -0.00003 0.00596 0.00305
|
||
|
|
26 27 28
|
||
|
|
26 3PX 0.00000
|
||
|
|
27 3PY 0.00000 0.00056
|
||
|
|
28 3PZ 0.00000 0.00034 0.00022
|
||
|
|
Full Mulliken population analysis:
|
||
|
|
1 2 3 4 5
|
||
|
|
1 1 Si 1S 2.15028
|
||
|
|
2 2S -0.15123 2.24196
|
||
|
|
3 3S -0.00102 -0.02615 0.38439
|
||
|
|
4 4S 0.00177 -0.05438 0.27820 0.36189
|
||
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 2.02541
|
||
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 -0.02266
|
||
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 -0.01082
|
||
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
19 2 H 1S 0.00006 -0.00282 0.04091 0.01698 0.00000
|
||
|
|
20 2S 0.00006 -0.00157 0.01658 -0.02048 0.00000
|
||
|
|
21 3PX 0.00000 0.00000 0.00000 0.00000 -0.00003
|
||
|
|
22 3PY 0.00000 -0.00031 0.00297 0.00090 0.00000
|
||
|
|
23 3PZ 0.00000 -0.00013 0.00119 0.00059 0.00000
|
||
|
|
24 3 H 1S 0.00006 -0.00282 0.04091 0.01698 0.00000
|
||
|
|
25 2S 0.00006 -0.00157 0.01658 -0.02048 0.00000
|
||
|
|
26 3PX 0.00000 0.00000 0.00000 0.00000 -0.00003
|
||
|
|
27 3PY 0.00000 -0.00031 0.00297 0.00090 0.00000
|
||
|
|
28 3PZ 0.00000 -0.00013 0.00119 0.00059 0.00000
|
||
|
|
6 7 8 9 10
|
||
|
|
6 5PY 2.03117
|
||
|
|
7 5PZ 0.00000 2.01855
|
||
|
|
8 6PX 0.00000 0.00000 0.27962
|
||
|
|
9 6PY -0.02223 0.00000 0.00000 0.23762
|
||
|
|
10 6PZ 0.00000 -0.01697 0.00000 0.00000 0.22709
|
||
|
|
11 7PX 0.00000 0.00000 0.19915 0.00000 0.00000
|
||
|
|
12 7PY -0.00454 0.00000 0.00000 0.06585 0.00000
|
||
|
|
13 7PZ 0.00000 -0.00595 0.00000 0.00000 0.10193
|
||
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
19 2 H 1S -0.00318 -0.00105 0.00000 0.07328 0.02500
|
||
|
|
20 2S -0.00230 -0.00097 0.00000 0.04179 0.01898
|
||
|
|
21 3PX 0.00000 0.00000 0.00098 0.00000 0.00000
|
||
|
|
22 3PY -0.00012 -0.00008 0.00000 0.00198 0.00145
|
||
|
|
23 3PZ -0.00009 0.00001 0.00000 0.00168 0.00001
|
||
|
|
24 3 H 1S -0.00318 -0.00105 0.00000 0.07328 0.02500
|
||
|
|
25 2S -0.00230 -0.00097 0.00000 0.04179 0.01898
|
||
|
|
26 3PX 0.00000 0.00000 0.00098 0.00000 0.00000
|
||
|
|
27 3PY -0.00012 -0.00008 0.00000 0.00198 0.00145
|
||
|
|
28 3PZ -0.00009 0.00001 0.00000 0.00168 0.00001
|
||
|
|
11 12 13 14 15
|
||
|
|
11 7PX 0.35282
|
||
|
|
12 7PY 0.00000 0.04552
|
||
|
|
13 7PZ 0.00000 0.00000 0.11575
|
||
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00186
|
||
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00214
|
||
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
19 2 H 1S 0.00000 0.03711 0.01777 0.00053 0.00000
|
||
|
|
20 2S 0.00000 0.03021 0.02123 0.00020 0.00000
|
||
|
|
21 3PX 0.00123 0.00000 0.00000 0.00000 -0.00010
|
||
|
|
22 3PY 0.00000 -0.00006 0.00033 -0.00006 0.00000
|
||
|
|
23 3PZ 0.00000 0.00030 0.00012 -0.00002 0.00000
|
||
|
|
24 3 H 1S 0.00000 0.03711 0.01777 0.00053 0.00000
|
||
|
|
25 2S 0.00000 0.03021 0.02123 0.00020 0.00000
|
||
|
|
26 3PX 0.00123 0.00000 0.00000 0.00000 -0.00010
|
||
|
|
27 3PY 0.00000 -0.00006 0.00033 -0.00006 0.00000
|
||
|
|
28 3PZ 0.00000 0.00030 0.00012 -0.00002 0.00000
|
||
|
|
16 17 18 19 20
|
||
|
|
16 8D-1 0.01342
|
||
|
|
17 8D+2 0.00000 0.01020
|
||
|
|
18 8D-2 0.00000 0.00000 0.00000
|
||
|
|
19 2 H 1S 0.01819 0.00928 0.00000 0.34224
|
||
|
|
20 2S 0.00494 0.00296 0.00000 0.12912 0.11420
|
||
|
|
21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
22 3PY 0.00049 0.00009 0.00000 0.00000 0.00000
|
||
|
|
23 3PZ -0.00009 0.00003 0.00000 0.00000 0.00000
|
||
|
|
24 3 H 1S 0.01819 0.00928 0.00000 -0.00019 -0.00297
|
||
|
|
25 2S 0.00494 0.00296 0.00000 -0.00297 -0.00509
|
||
|
|
26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
27 3PY 0.00049 0.00009 0.00000 0.00001 -0.00001
|
||
|
|
28 3PZ -0.00009 0.00003 0.00000 0.00000 0.00000
|
||
|
|
21 22 23 24 25
|
||
|
|
21 3PX 0.00016
|
||
|
|
22 3PY 0.00000 0.00114
|
||
|
|
23 3PZ 0.00000 0.00000 0.00049
|
||
|
|
24 3 H 1S 0.00000 0.00001 0.00000 0.34224
|
||
|
|
25 2S 0.00000 -0.00001 0.00000 0.12912 0.11420
|
||
|
|
26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
27 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
28 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
26 27 28
|
||
|
|
26 3PX 0.00016
|
||
|
|
27 3PY 0.00000 0.00114
|
||
|
|
28 3PZ 0.00000 0.00000 0.00049
|
||
|
|
Gross orbital populations:
|
||
|
|
Total Alpha Beta Spin
|
||
|
|
1 1 Si 1S 2.00006 1.00003 1.00003 -0.00001
|
||
|
|
2 2S 2.00055 1.00091 0.99964 0.00127
|
||
|
|
3 3S 0.75872 0.44122 0.31750 0.12372
|
||
|
|
4 4S 0.58345 0.38949 0.19396 0.19552
|
||
|
|
5 5PX 1.99188 0.99736 0.99452 0.00284
|
||
|
|
6 5PY 1.99303 0.99651 0.99651 0.00000
|
||
|
|
7 5PZ 1.99146 0.99680 0.99466 0.00213
|
||
|
|
8 6PX 0.45806 0.45232 0.00574 0.44659
|
||
|
|
9 6PY 0.51869 0.25934 0.25934 0.00000
|
||
|
|
10 6PZ 0.40295 0.36098 0.04197 0.31901
|
||
|
|
11 7PX 0.54362 0.54388 -0.00026 0.54414
|
||
|
|
12 7PY 0.24196 0.12098 0.12098 0.00000
|
||
|
|
13 7PZ 0.29065 0.27187 0.01878 0.25309
|
||
|
|
14 8D 0 0.00314 0.00276 0.00039 0.00237
|
||
|
|
15 8D+1 0.00194 0.00194 0.00000 0.00194
|
||
|
|
16 8D-1 0.06048 0.03024 0.03024 0.00000
|
||
|
|
17 8D+2 0.03493 0.02637 0.00856 0.01781
|
||
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
|
19 2 H 1S 0.70028 0.36569 0.33460 0.03109
|
||
|
|
20 2S 0.34688 0.17880 0.16808 0.01072
|
||
|
|
21 3PX 0.00225 0.00225 0.00000 0.00225
|
||
|
|
22 3PY 0.00872 0.00440 0.00432 0.00008
|
||
|
|
23 3PZ 0.00408 0.00236 0.00172 0.00064
|
||
|
|
24 3 H 1S 0.70028 0.36569 0.33460 0.03109
|
||
|
|
25 2S 0.34688 0.17880 0.16808 0.01072
|
||
|
|
26 3PX 0.00225 0.00225 0.00000 0.00225
|
||
|
|
27 3PY 0.00872 0.00440 0.00432 0.00008
|
||
|
|
28 3PZ 0.00408 0.00236 0.00172 0.00064
|
||
|
|
Condensed to atoms (all electrons):
|
||
|
|
1 2 3
|
||
|
|
1 Si 13.161598 0.356984 0.356984
|
||
|
|
2 H 0.356984 0.716469 -0.011235
|
||
|
|
3 H 0.356984 -0.011235 0.716469
|
||
|
|
Atomic-Atomic Spin Densities.
|
||
|
|
1 2 3
|
||
|
|
1 Si 1.993348 -0.041461 -0.041461
|
||
|
|
2 H -0.041461 0.076586 0.009661
|
||
|
|
3 H -0.041461 0.009661 0.076586
|
||
|
|
Mulliken charges and spin densities:
|
||
|
|
1 2
|
||
|
|
1 Si 0.124435 1.910427
|
||
|
|
2 H -0.062218 0.044787
|
||
|
|
3 H -0.062218 0.044787
|
||
|
|
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>= 50.1861
|
||
|
|
Charge= 0.0000 electrons
|
||
|
|
Dipole moment (field-independent basis, Debye):
|
||
|
|
X= 0.0000 Y= 0.0000 Z= 0.2477 Tot= 0.2477
|
||
|
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
||
|
|
XX= -16.5372 YY= -15.3703 ZZ= -15.0612
|
||
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
||
|
|
XX= -0.8810 YY= 0.2859 ZZ= 0.5950
|
||
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
||
|
|
XXX= 0.0000 YYY= 0.0000 ZZZ= -0.2011 XYY= 0.0000
|
||
|
|
XXY= 0.0000 XXZ= -0.4673 XZZ= 0.0000 YZZ= 0.0000
|
||
|
|
YYZ= 0.7053 XYZ= 0.0000
|
||
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
||
|
|
XXXX= -32.2927 YYYY= -44.2836 ZZZZ= -32.0871 XXXY= 0.0000
|
||
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
||
|
|
ZZZY= 0.0000 XXYY= -13.1051 XXZZ= -10.8253 YYZZ= -12.4336
|
||
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
||
|
|
N-N= 1.017445816410D+01 E-N=-7.119769702735D+02 KE= 2.900114830272D+02
|
||
|
|
Symmetry A1 KE= 2.386044926003D+02
|
||
|
|
Symmetry A2 KE= 2.806707041508D-34
|
||
|
|
Symmetry B1 KE= 2.534742176783D+01
|
||
|
|
Symmetry B2 KE= 2.605956865914D+01
|
||
|
|
Orbital energies and kinetic energies (alpha):
|
||
|
|
1 2
|
||
|
|
1 (A1)--O -68.800416 92.240949
|
||
|
|
2 (A1)--O -6.151515 13.252117
|
||
|
|
3 (B2)--O -4.262481 12.199962
|
||
|
|
4 (A1)--O -4.259428 12.198558
|
||
|
|
5 (B1)--O -4.251390 12.203071
|
||
|
|
6 (A1)--O -0.727982 1.048502
|
||
|
|
7 (B2)--O -0.513058 0.829823
|
||
|
|
8 (A1)--O -0.388843 1.124239
|
||
|
|
9 (B1)--O -0.303357 0.941280
|
||
|
|
10 (A1)--V 0.152847 0.698022
|
||
|
|
11 (B2)--V 0.159935 0.485527
|
||
|
|
12 (A1)--V 0.354921 1.103585
|
||
|
|
13 (B2)--V 0.402547 1.287921
|
||
|
|
14 (A1)--V 0.424670 1.611245
|
||
|
|
15 (B1)--V 0.439091 1.690825
|
||
|
|
16 (A2)--V 0.486376 0.955888
|
||
|
|
17 (A1)--V 0.486515 0.961633
|
||
|
|
18 (B1)--V 0.487470 0.974471
|
||
|
|
19 (B2)--V 0.599025 1.316779
|
||
|
|
20 (A1)--V 0.617966 1.341568
|
||
|
|
21 (A1)--V 0.902378 1.873781
|
||
|
|
22 (B2)--V 1.073971 2.068987
|
||
|
|
23 (B2)--V 1.560962 1.944954
|
||
|
|
24 (B1)--V 1.641620 2.034086
|
||
|
|
25 (A2)--V 1.697795 2.069228
|
||
|
|
26 (A1)--V 1.821983 2.212485
|
||
|
|
27 (A1)--V 2.093538 2.862083
|
||
|
|
28 (B2)--V 2.265886 3.208257
|
||
|
|
Total kinetic energy from orbitals= 2.920770011643D+02
|
||
|
|
Isotropic Fermi Contact Couplings
|
||
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
||
|
|
1 Si(29) 1.03059 -457.95769 -163.41069 -152.75824
|
||
|
|
2 H(1) 0.01803 40.29226 14.37728 13.44005
|
||
|
|
3 H(1) 0.01803 40.29226 14.37728 13.44005
|
||
|
|
--------------------------------------------------------
|
||
|
|
Center ---- Spin Dipole Couplings ----
|
||
|
|
3XX-RR 3YY-RR 3ZZ-RR
|
||
|
|
--------------------------------------------------------
|
||
|
|
1 Atom 1.055822 -1.387489 0.331667
|
||
|
|
2 Atom -0.006701 0.012319 -0.005618
|
||
|
|
3 Atom -0.006701 0.012319 -0.005618
|
||
|
|
--------------------------------------------------------
|
||
|
|
XY XZ YZ
|
||
|
|
--------------------------------------------------------
|
||
|
|
1 Atom 0.000000 0.000000 0.000000
|
||
|
|
2 Atom 0.000000 0.000000 -0.028006
|
||
|
|
3 Atom 0.000000 0.000000 0.028006
|
||
|
|
--------------------------------------------------------
|
||
|
|
|
||
|
|
|
||
|
|
---------------------------------------------------------------------------------
|
||
|
|
Anisotropic Spin Dipole Couplings in Principal Axis System
|
||
|
|
---------------------------------------------------------------------------------
|
||
|
|
|
||
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
||
|
|
|
||
|
|
Baa -1.3875 147.190 52.521 49.097 0.0000 1.0000 0.0000
|
||
|
|
1 Si(29) Bbb 0.3317 -35.185 -12.555 -11.736 0.0000 0.0000 1.0000
|
||
|
|
Bcc 1.0558 -112.006 -39.966 -37.361 1.0000 0.0000 0.0000
|
||
|
|
|
||
|
|
Baa -0.0261 -13.902 -4.961 -4.637 0.0000 0.5895 0.8078
|
||
|
|
2 H(1) Bbb -0.0067 -3.576 -1.276 -1.193 1.0000 0.0000 0.0000
|
||
|
|
Bcc 0.0328 17.478 6.237 5.830 0.0000 0.8078 -0.5895
|
||
|
|
|
||
|
|
Baa -0.0261 -13.902 -4.961 -4.637 0.0000 -0.5895 0.8078
|
||
|
|
3 H(1) Bbb -0.0067 -3.576 -1.276 -1.193 1.0000 0.0000 0.0000
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Bcc 0.0328 17.478 6.237 5.830 0.0000 0.8078 0.5895
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---------------------------------------------------------------------------------
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No NMR shielding tensors so no spin-rotation constants.
|
||
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Leave Link 601 at Tue Mar 26 00:11:22 2019, MaxMem= 33554432 cpu: 0.2
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
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||
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1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\H2Si1(3)\LOOS\26-Mar-201
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||
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9\0\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,3\Si\X,1,1.\H,1,1.48
|
||
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656291,2,59.20730743\H,1,1.48656291,2,59.20730743,3,180.,0\\Version=ES
|
||
|
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64L-G09RevD.01\State=3-B1\HF=-290.0097533\MP2=-290.0838112\MP3=-290.10
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||
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09273\PUHF=-290.0097533\PMP2-0=-290.0838112\MP4SDQ=-290.1046613\CCSD=-
|
||
|
|
290.1058962\CCSD(T)=-290.1077614\RMSD=6.356e-09\PG=C02V [C2(Si1),SGV(H
|
||
|
|
2)]\\@
|
||
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I LOVE MANKIND - IT'S PEOPLE I CAN'T STAND.
|
||
|
|
-- LINUS OF PEANUTS
|
||
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|
Job cpu time: 0 days 0 hours 0 minutes 6.9 seconds.
|
||
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File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1
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Normal termination of Gaussian 09 at Tue Mar 26 00:11:22 2019.
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