1312 lines
72 KiB
Plaintext
1312 lines
72 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/43348/Gau-34128.inp" -scrdir="/mnt/beegfs/tmpdir/43348/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 34129.
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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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5-Apr-2019
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******************************************
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-----------------------------------------------------------------
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#p ROCCSD(T,FreezeInnerNobleGasCore) aug-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=16,7=10,11=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 Fri Apr 5 14:24:36 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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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 Fri Apr 5 14:24:37 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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---------------------------------------------------------------------
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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 Fri Apr 5 14:24:37 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: Aug-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 53 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 0.000000000000
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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 0.000000000000
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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 0.000000000000
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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 0.000000000000
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0.9243000000D-01 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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0.3320000000D-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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0.3159000000D+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 7 P 6 bf 9 - 11 0.000000000000 0.000000000000 0.000000000000
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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 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.000000000000
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0.8768000000D-01 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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0.2500000000D-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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0.2750000000D+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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0.8230000000D-01 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 0 symmetry adapted cartesian basis functions of AU symmetry.
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There are 4 symmetry adapted cartesian basis functions of B1U symmetry.
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There are 4 symmetry adapted cartesian basis functions of B2U symmetry.
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There are 4 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 0 symmetry adapted basis functions of AU symmetry.
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There are 4 symmetry adapted basis functions of B1U symmetry.
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There are 4 symmetry adapted basis functions of B2U symmetry.
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There are 4 symmetry adapted basis functions of B3U symmetry.
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27 basis functions, 81 primitive gaussians, 29 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 Fri Apr 5 14:24:37 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= 27 RedAO= T EigKep= 1.28D-01 NBF= 9 2 2 2 0 4 4 4
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NBsUse= 27 1.00D-06 EigRej= -1.00D+00 NBFU= 9 2 2 2 0 4 4 4
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Leave Link 302 at Fri Apr 5 14:24:37 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 Fri Apr 5 14:24:38 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 2.50D-02 ExpMax= 7.89D+04 ExpMxC= 2.69D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
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Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
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HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 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= -288.439648912094
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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) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G)
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(EG) (EG) (T1U) (T1U) (T1U) (A1G) (T2G) (T2G)
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(T2G) (EG) (EG)
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Leave Link 401 at Fri Apr 5 14:24:38 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=938796.
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IVT= 22006 IEndB= 22006 NGot= 33554432 MDV= 33508436
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LenX= 33508436 LenY= 33507154
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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= 378 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= -288.839805374452
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DIIS: error= 3.15D-02 at cycle 1 NSaved= 1.
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NSaved= 1 IEnMin= 1 EnMin= -288.839805374452 IErMin= 1 ErrMin= 3.15D-02
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ErrMax= 3.15D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-02 BMatP= 1.68D-02
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IDIUse=3 WtCom= 6.85D-01 WtEn= 3.15D-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= 0.078 Goal= None Shift= 0.000
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GapD= 0.078 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=4.98D-03 MaxDP=4.66D-02 OVMax= 8.17D-03
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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= -288.841261228095 Delta-E= -0.001455853643 Rises=F Damp=T
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DIIS: error= 2.35D-02 at cycle 2 NSaved= 2.
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NSaved= 2 IEnMin= 2 EnMin= -288.841261228095 IErMin= 2 ErrMin= 2.35D-02
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ErrMax= 2.35D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.14D-03 BMatP= 1.68D-02
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IDIUse=3 WtCom= 7.65D-01 WtEn= 2.35D-01
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Coeff-Com: -0.181D+01 0.281D+01
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Coeff-En: 0.000D+00 0.100D+01
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Coeff: -0.139D+01 0.239D+01
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Gap= 0.060 Goal= None Shift= 0.000
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RMSDP=9.22D-03 MaxDP=1.05D-01 DE=-1.46D-03 OVMax= 2.26D-03
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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= -288.830440957508 Delta-E= 0.010820270587 Rises=F Damp=F
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DIIS: error= 1.83D-02 at cycle 3 NSaved= 3.
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NSaved= 3 IEnMin= 2 EnMin= -288.841261228095 IErMin= 3 ErrMin= 1.83D-02
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ErrMax= 1.83D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.42D-03 BMatP= 9.14D-03
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IDIUse=3 WtCom= 8.17D-01 WtEn= 1.83D-01
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Coeff-Com: -0.140D+01 0.185D+01 0.544D+00
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Coeff-En: 0.000D+00 0.851D+00 0.149D+00
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Coeff: -0.114D+01 0.167D+01 0.471D+00
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Gap= 0.065 Goal= None Shift= 0.000
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RMSDP=5.58D-03 MaxDP=6.28D-02 DE= 1.08D-02 OVMax= 2.47D-03
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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= -288.843558570148 Delta-E= -0.013117612639 Rises=F Damp=F
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DIIS: error= 8.32D-03 at cycle 4 NSaved= 4.
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NSaved= 4 IEnMin= 4 EnMin= -288.843558570148 IErMin= 4 ErrMin= 8.32D-03
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ErrMax= 8.32D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.56D-04 BMatP= 4.42D-03
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IDIUse=3 WtCom= 9.17D-01 WtEn= 8.32D-02
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Coeff-Com: -0.995D+00 0.133D+01 0.170D+00 0.498D+00
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Coeff-En: 0.000D+00 0.174D+00 0.000D+00 0.826D+00
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Coeff: -0.912D+00 0.123D+01 0.156D+00 0.526D+00
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Gap= 0.066 Goal= None Shift= 0.000
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RMSDP=1.46D-03 MaxDP=1.61D-02 DE=-1.31D-02 OVMax= 1.02D-03
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Cycle 5 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= -288.845300069387 Delta-E= -0.001741499239 Rises=F Damp=F
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DIIS: error= 5.91D-03 at cycle 5 NSaved= 5.
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NSaved= 5 IEnMin= 5 EnMin= -288.845300069387 IErMin= 5 ErrMin= 5.91D-03
|
|
ErrMax= 5.91D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.24D-04 BMatP= 8.56D-04
|
|
IDIUse=3 WtCom= 9.41D-01 WtEn= 5.91D-02
|
|
Coeff-Com: -0.616D+00 0.816D+00 0.229D+00-0.125D+01 0.182D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.579D+00 0.768D+00 0.215D+00-0.118D+01 0.178D+01
|
|
Gap= 0.066 Goal= None Shift= 0.000
|
|
RMSDP=1.26D-03 MaxDP=1.32D-02 DE=-1.74D-03 OVMax= 1.35D-03
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
E= -288.846336284622 Delta-E= -0.001036215236 Rises=F Damp=F
|
|
DIIS: error= 3.74D-03 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -288.846336284622 IErMin= 6 ErrMin= 3.74D-03
|
|
ErrMax= 3.74D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-04 BMatP= 4.24D-04
|
|
IDIUse=3 WtCom= 9.63D-01 WtEn= 3.74D-02
|
|
Coeff-Com: -0.188D+00 0.251D+00 0.812D-01-0.581D+00-0.296D+00 0.173D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.181D+00 0.241D+00 0.782D-01-0.559D+00-0.285D+00 0.171D+01
|
|
Gap= 0.066 Goal= None Shift= 0.000
|
|
RMSDP=1.60D-03 MaxDP=1.74D-02 DE=-1.04D-03 OVMax= 1.58D-03
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
E= -288.846981938697 Delta-E= -0.000645654074 Rises=F Damp=F
|
|
DIIS: error= 1.09D-03 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -288.846981938697 IErMin= 7 ErrMin= 1.09D-03
|
|
ErrMax= 1.09D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-05 BMatP= 1.70D-04
|
|
IDIUse=3 WtCom= 9.89D-01 WtEn= 1.09D-02
|
|
Coeff-Com: -0.760D-01 0.102D+00 0.237D-01-0.111D+00-0.248D+00 0.410D+00
|
|
Coeff-Com: 0.899D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
|
|
Coeff-En: 0.100D+01
|
|
Coeff: -0.752D-01 0.101D+00 0.234D-01-0.110D+00-0.245D+00 0.406D+00
|
|
Coeff: 0.900D+00
|
|
Gap= 0.066 Goal= None Shift= 0.000
|
|
RMSDP=3.75D-04 MaxDP=4.18D-03 DE=-6.46D-04 OVMax= 3.30D-04
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
E= -288.847030488363 Delta-E= -0.000048549666 Rises=F Damp=F
|
|
DIIS: error= 4.69D-04 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -288.847030488363 IErMin= 8 ErrMin= 4.69D-04
|
|
ErrMax= 4.69D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-06 BMatP= 1.43D-05
|
|
IDIUse=3 WtCom= 9.95D-01 WtEn= 4.69D-03
|
|
Coeff-Com: -0.753D-02 0.999D-02-0.292D-02-0.396D-01 0.824D-01 0.815D-01
|
|
Coeff-Com: -0.122D+01 0.210D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
|
|
Coeff-En: 0.000D+00 0.100D+01
|
|
Coeff: -0.750D-02 0.994D-02-0.290D-02-0.394D-01 0.820D-01 0.811D-01
|
|
Coeff: -0.122D+01 0.209D+01
|
|
Gap= 0.066 Goal= None Shift= 0.000
|
|
RMSDP=2.58D-04 MaxDP=2.90D-03 DE=-4.85D-05 OVMax= 1.38D-04
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
E= -288.847041315834 Delta-E= -0.000010827471 Rises=F Damp=F
|
|
DIIS: error= 4.14D-05 at cycle 9 NSaved= 9.
|
|
NSaved= 9 IEnMin= 9 EnMin= -288.847041315834 IErMin= 9 ErrMin= 4.14D-05
|
|
ErrMax= 4.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-08 BMatP= 2.64D-06
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.142D-02 0.193D-02 0.221D-02-0.294D-03-0.430D-01 0.549D-01
|
|
Coeff-Com: 0.240D+00-0.638D+00 0.138D+01
|
|
Coeff: -0.142D-02 0.193D-02 0.221D-02-0.294D-03-0.430D-01 0.549D-01
|
|
Coeff: 0.240D+00-0.638D+00 0.138D+01
|
|
Gap= 0.066 Goal= None Shift= 0.000
|
|
RMSDP=1.79D-05 MaxDP=2.02D-04 DE=-1.08D-05 OVMax= 2.81D-06
|
|
|
|
Cycle 10 Pass 1 IDiag 1:
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
E= -288.847041392925 Delta-E= -0.000000077091 Rises=F Damp=F
|
|
DIIS: error= 1.03D-05 at cycle 10 NSaved= 10.
|
|
NSaved=10 IEnMin=10 EnMin= -288.847041392925 IErMin=10 ErrMin= 1.03D-05
|
|
ErrMax= 1.03D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-09 BMatP= 2.01D-08
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.150D-03-0.203D-03-0.122D-03 0.757D-03 0.234D-02-0.106D-01
|
|
Coeff-Com: 0.156D-01-0.144D-01-0.242D-02 0.101D+01
|
|
Coeff: 0.150D-03-0.203D-03-0.122D-03 0.757D-03 0.234D-02-0.106D-01
|
|
Coeff: 0.156D-01-0.144D-01-0.242D-02 0.101D+01
|
|
Gap= 0.066 Goal= None Shift= 0.000
|
|
RMSDP=7.19D-06 MaxDP=8.11D-05 DE=-7.71D-08 OVMax= 5.64D-06
|
|
|
|
Cycle 11 Pass 1 IDiag 1:
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
E= -288.847041398381 Delta-E= -0.000000005456 Rises=F Damp=F
|
|
DIIS: error= 1.17D-06 at cycle 11 NSaved= 11.
|
|
NSaved=11 IEnMin=11 EnMin= -288.847041398381 IErMin=11 ErrMin= 1.17D-06
|
|
ErrMax= 1.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-11 BMatP= 1.32D-09
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.527D-05-0.769D-05-0.544D-04-0.922D-04 0.947D-03-0.421D-03
|
|
Coeff-Com: -0.789D-02 0.181D-01-0.440D-01 0.779D-01 0.956D+00
|
|
Coeff: 0.527D-05-0.769D-05-0.544D-04-0.922D-04 0.947D-03-0.421D-03
|
|
Coeff: -0.789D-02 0.181D-01-0.440D-01 0.779D-01 0.956D+00
|
|
Gap= 0.066 Goal= None Shift= 0.000
|
|
RMSDP=7.05D-07 MaxDP=7.91D-06 DE=-5.46D-09 OVMax= 7.62D-07
|
|
|
|
Cycle 12 Pass 1 IDiag 1:
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
E= -288.847041398454 Delta-E= -0.000000000073 Rises=F Damp=F
|
|
DIIS: error= 6.55D-08 at cycle 12 NSaved= 12.
|
|
NSaved=12 IEnMin=12 EnMin= -288.847041398454 IErMin=12 ErrMin= 6.55D-08
|
|
ErrMax= 6.55D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.94D-14 BMatP= 1.74D-11
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.209D-05-0.281D-05 0.952D-07 0.597D-08 0.163D-06 0.253D-04
|
|
Coeff-Com: -0.286D-03 0.489D-03-0.644D-03-0.866D-02-0.138D+00 0.115D+01
|
|
Coeff: 0.209D-05-0.281D-05 0.952D-07 0.597D-08 0.163D-06 0.253D-04
|
|
Coeff: -0.286D-03 0.489D-03-0.644D-03-0.866D-02-0.138D+00 0.115D+01
|
|
Gap= 0.066 Goal= None Shift= 0.000
|
|
RMSDP=3.71D-08 MaxDP=4.19D-07 DE=-7.32D-11 OVMax= 4.26D-08
|
|
|
|
Cycle 13 Pass 1 IDiag 1:
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
E= -288.847041398454 Delta-E= 0.000000000000 Rises=F Damp=F
|
|
DIIS: error= 1.26D-08 at cycle 13 NSaved= 13.
|
|
NSaved=13 IEnMin=12 EnMin= -288.847041398454 IErMin=13 ErrMin= 1.26D-08
|
|
ErrMax= 1.26D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-15 BMatP= 5.94D-14
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.271D-06-0.361D-06 0.349D-07 0.113D-05-0.374D-06-0.866D-05
|
|
Coeff-Com: 0.464D-04-0.647D-04 0.223D-03 0.826D-03 0.511D-02-0.534D-01
|
|
Coeff-Com: 0.105D+01
|
|
Coeff: 0.271D-06-0.361D-06 0.349D-07 0.113D-05-0.374D-06-0.866D-05
|
|
Coeff: 0.464D-04-0.647D-04 0.223D-03 0.826D-03 0.511D-02-0.534D-01
|
|
Coeff: 0.105D+01
|
|
Gap= 0.066 Goal= None Shift= 0.000
|
|
RMSDP=6.42D-09 MaxDP=7.28D-08 DE= 0.00D+00 OVMax= 2.23D-09
|
|
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
SCF Done: E(ROHF) = -288.847041398 A.U. after 13 cycles
|
|
NFock= 13 Conv=0.64D-08 -V/T= 2.0001
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0000 S= 1.0000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 2.888257161968D+02 PE=-6.893492535439D+02 EE= 1.116764959487D+02
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 2.0000, after 2.0000
|
|
Leave Link 502 at Fri Apr 5 14:24:41 2019, MaxMem= 33554432 cpu: 0.3
|
|
(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= 2.50D-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 4.18D-06
|
|
Largest core mixing into a valence orbital is 3.31D-06
|
|
Largest valence mixing into a core orbital is 4.56D-06
|
|
Largest core mixing into a valence orbital is 3.62D-06
|
|
Range of M.O.s used for correlation: 2 27
|
|
NBasis= 27 NAE= 8 NBE= 6 NFC= 1 NFV= 0
|
|
NROrb= 26 NOA= 7 NOB= 5 NVA= 19 NVB= 21
|
|
Singles contribution to E2= -0.2315960692D-02
|
|
Leave Link 801 at Fri Apr 5 14:24:41 2019, MaxMem= 33554432 cpu: 0.2
|
|
(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= 33364636
|
|
LASXX= 6245 LTotXX= 6245 LenRXX= 6245
|
|
LTotAB= 7851 MaxLAS= 79170 LenRXY= 79170
|
|
NonZer= 86814 LenScr= 720896 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 806311
|
|
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= 33364636
|
|
LASXX= 4852 LTotXX= 4852 LenRXX= 56550
|
|
LTotAB= 3182 MaxLAS= 56550 LenRXY= 3182
|
|
NonZer= 62010 LenScr= 720896 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 780628
|
|
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 = 0.6128430554D-02 E2= -0.9334324938D-02
|
|
alpha-beta T2 = 0.2834200363D-01 E2= -0.4340447438D-01
|
|
beta-beta T2 = 0.1291815368D-03 E2= -0.1034379273D-02
|
|
ANorm= 0.1018334767D+01
|
|
E2 = -0.5608913929D-01 EUMP2 = -0.28890313053774D+03
|
|
(S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01
|
|
E(PUHF)= -0.28884704140D+03 E(PMP2)= -0.28890313054D+03
|
|
Leave Link 804 at Fri Apr 5 14:24:42 2019, MaxMem= 33554432 cpu: 0.3
|
|
(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=896928.
|
|
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= 378 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)= 0.16509777D-01
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 1.4523177D-02 conv= 1.00D-05.
|
|
RLE energy= -0.0545775026
|
|
E3= -0.14978249D-01 EROMP3= -0.28891810879D+03
|
|
E4(SDQ)= -0.37187870D-02 ROMP4(SDQ)= -0.28892182757D+03
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.54533382E-01 E(Corr)= -288.90157478
|
|
NORM(A)= 0.10171755D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 35 NAA= 21 NBB= 10.
|
|
Norm of the A-vectors is 1.3870482D-01 conv= 1.00D-05.
|
|
RLE energy= -0.0561086615
|
|
DE(Corr)= -0.69092004E-01 E(CORR)= -288.91613340 Delta=-1.46D-02
|
|
NORM(A)= 0.10182877D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 35 NAA= 21 NBB= 10.
|
|
Norm of the A-vectors is 1.2836207D-01 conv= 1.00D-05.
|
|
RLE energy= 0.0292365152
|
|
DE(Corr)= -0.69533759E-01 E(CORR)= -288.91657516 Delta=-4.42D-04
|
|
NORM(A)= 0.10300011D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 35 NAA= 21 NBB= 10.
|
|
Norm of the A-vectors is 6.3903998D-01 conv= 1.00D-05.
|
|
RLE energy= -0.0657877706
|
|
DE(Corr)= -0.38241327E-01 E(CORR)= -288.88528273 Delta= 3.13D-02
|
|
NORM(A)= 0.10268763D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 35 NAA= 21 NBB= 10.
|
|
Norm of the A-vectors is 6.5091663D-02 conv= 1.00D-05.
|
|
RLE energy= -0.2094213698
|
|
DE(Corr)= -0.72580240E-01 E(CORR)= -288.91962164 Delta=-3.43D-02
|
|
NORM(A)= 0.13543157D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 35 NAA= 21 NBB= 10.
|
|
Norm of the A-vectors is 1.0456072D+00 conv= 1.00D-05.
|
|
RLE energy= -0.0711294171
|
|
DE(Corr)= -0.10019494 E(CORR)= -288.94723634 Delta=-2.76D-02
|
|
NORM(A)= 0.10314968D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 35 NAA= 21 NBB= 10.
|
|
Norm of the A-vectors is 2.8375803D-02 conv= 1.00D-05.
|
|
RLE energy= -0.0732449987
|
|
DE(Corr)= -0.73920550E-01 E(CORR)= -288.92096195 Delta= 2.63D-02
|
|
NORM(A)= 0.10341996D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 35 NAA= 21 NBB= 10.
|
|
Norm of the A-vectors is 1.3945518D-02 conv= 1.00D-05.
|
|
RLE energy= -0.0751034693
|
|
DE(Corr)= -0.74645274E-01 E(CORR)= -288.92168667 Delta=-7.25D-04
|
|
NORM(A)= 0.10366714D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 35 NAA= 21 NBB= 10.
|
|
Norm of the A-vectors is 1.5335157D-03 conv= 1.00D-05.
|
|
RLE energy= -0.0756547324
|
|
DE(Corr)= -0.75249546E-01 E(CORR)= -288.92229094 Delta=-6.04D-04
|
|
NORM(A)= 0.10374404D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 35 NAA= 21 NBB= 10.
|
|
Norm of the A-vectors is 2.2641208D-03 conv= 1.00D-05.
|
|
RLE energy= -0.0753155262
|
|
DE(Corr)= -0.75428318E-01 E(CORR)= -288.92246972 Delta=-1.79D-04
|
|
NORM(A)= 0.10369676D+01
|
|
Iteration Nr. 11
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 35 NAA= 21 NBB= 10.
|
|
Norm of the A-vectors is 3.6684093D-05 conv= 1.00D-05.
|
|
RLE energy= -0.0753200357
|
|
DE(Corr)= -0.75318158E-01 E(CORR)= -288.92235956 Delta= 1.10D-04
|
|
NORM(A)= 0.10369742D+01
|
|
Iteration Nr. 12
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 35 NAA= 21 NBB= 10.
|
|
Norm of the A-vectors is 6.4100570D-06 conv= 1.00D-05.
|
|
RLE energy= -0.0753195865
|
|
DE(Corr)= -0.75319730E-01 E(CORR)= -288.92236113 Delta=-1.57D-06
|
|
NORM(A)= 0.10369735D+01
|
|
Iteration Nr. 13
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 35 NAA= 21 NBB= 10.
|
|
Norm of the A-vectors is 1.2790157D-06 conv= 1.00D-05.
|
|
RLE energy= -0.0753195410
|
|
DE(Corr)= -0.75319561E-01 E(CORR)= -288.92236096 Delta= 1.69D-07
|
|
NORM(A)= 0.10369734D+01
|
|
Iteration Nr. 14
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 35 NAA= 21 NBB= 10.
|
|
Norm of the A-vectors is 3.5334698D-07 conv= 1.00D-05.
|
|
RLE energy= -0.0753195413
|
|
DE(Corr)= -0.75319542E-01 E(CORR)= -288.92236094 Delta= 1.88D-08
|
|
NORM(A)= 0.10369734D+01
|
|
CI/CC converged in 14 iterations to DelEn= 1.88D-08 Conv= 1.00D-07 ErrA1= 3.53D-07 Conv= 1.00D-05
|
|
Largest amplitude= 7.86D-02
|
|
Time for triples= 14.34 seconds.
|
|
T4(CCSD)= -0.15495067D-02
|
|
T5(CCSD)= -0.56954778D-05
|
|
CCSD(T)= -0.28892391614D+03
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Fri Apr 5 14:26:51 2019, MaxMem= 33554432 cpu: 21.2
|
|
(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) (?A) (?B) (?B)
|
|
Virtual (?B) (?A) (?B) (?B) (?B) (?A) (?C) (?C) (?A) (?C)
|
|
(?B) (?B) (?B) (?A) (?A) (?C) (?C) (?C) (?A)
|
|
Unable to determine electronic state: an orbital has unidentified symmetry.
|
|
Alpha occ. eigenvalues -- -68.81949 -6.16366 -4.27015 -4.27015 -4.26191
|
|
Alpha occ. eigenvalues -- -0.61930 -0.29718 -0.29718
|
|
Alpha virt. eigenvalues -- -0.01718 0.07118 0.07714 0.07714 0.08808
|
|
Alpha virt. eigenvalues -- 0.19972 0.19972 0.20699 0.20699 0.20962
|
|
Alpha virt. eigenvalues -- 0.52569 0.52569 0.54628 0.54671 0.67210
|
|
Alpha virt. eigenvalues -- 0.67210 0.67776 0.67776 0.67990
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
(A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O
|
|
Eigenvalues -- -68.81949 -6.16366 -4.27015 -4.27015 -4.26191
|
|
1 1 Si 1S 1.00085 -0.26483 0.00000 0.00000 0.00000
|
|
2 2S -0.00316 1.03306 0.00000 0.00000 0.00000
|
|
3 3S 0.00065 0.03139 0.00000 0.00000 0.00000
|
|
4 4S -0.00052 -0.01689 0.00000 0.00000 0.00000
|
|
5 5S 0.00018 0.00510 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.99462
|
|
7 6PY 0.00000 0.00000 0.00000 0.99462 0.00000
|
|
8 6PZ 0.00000 0.00000 0.99382 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.01870
|
|
10 7PY 0.00000 0.00000 0.00000 0.01870 0.00000
|
|
11 7PZ 0.00000 0.00000 0.02171 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 -0.00316
|
|
13 8PY 0.00000 0.00000 0.00000 -0.00316 0.00000
|
|
14 8PZ 0.00000 0.00000 -0.00474 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00099
|
|
16 9PY 0.00000 0.00000 0.00000 0.00099 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00147 0.00000 0.00000
|
|
18 10D 0 0.00001 0.00021 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 -0.00019 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
|
|
6 7 8 9 10
|
|
O O O V V
|
|
Eigenvalues -- -0.61930 -0.29718 -0.29718 -0.01718 0.07118
|
|
1 1 Si 1S 0.06801 0.00000 0.00000 0.00000 -0.01695
|
|
2 2S -0.27457 0.00000 0.00000 0.00000 0.13892
|
|
3 3S 0.53963 0.00000 0.00000 0.00000 0.00573
|
|
4 4S 0.52116 0.00000 0.00000 0.00000 -1.36520
|
|
5 5S 0.01243 0.00000 0.00000 0.00000 1.78882
|
|
6 6PX 0.00000 0.00000 -0.21642 0.00000 0.00000
|
|
7 6PY 0.00000 -0.21642 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 -0.15472 0.00000
|
|
9 7PX 0.00000 0.00000 0.53100 0.00000 0.00000
|
|
10 7PY 0.00000 0.53100 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.33510 0.00000
|
|
12 8PX 0.00000 0.00000 0.57638 0.00000 0.00000
|
|
13 8PY 0.00000 0.57638 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.45901 0.00000
|
|
15 9PX 0.00000 0.00000 0.03877 0.00000 0.00000
|
|
16 9PY 0.00000 0.03877 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.43595 0.00000
|
|
18 10D 0 -0.00048 0.00000 0.00000 0.00000 -0.01068
|
|
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 -0.00768 0.00000 0.00000 0.00000 0.03050
|
|
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
|
|
11 12 13 14 15
|
|
V V V V V
|
|
Eigenvalues -- 0.07714 0.07714 0.08808 0.19972 0.19972
|
|
1 1 Si 1S 0.00000 0.00000 0.00000 0.00005 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 -0.00786 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 -0.01688 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.06813 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 -0.05576 0.00000
|
|
6 6PX 0.05737 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.05737 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.11606 0.00000 0.00000
|
|
9 7PX -0.09874 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 -0.09874 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 -0.20901 0.00000 0.00000
|
|
12 8PX -0.59350 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 -0.59350 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 -0.84402 0.00000 0.00000
|
|
15 9PX 1.24343 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 1.24343 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 1.17535 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.03313 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.03844
|
|
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 0.98109 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.97842
|
|
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
|
|
16 17 18 19 20
|
|
V V V V V
|
|
Eigenvalues -- 0.20699 0.20699 0.20962 0.52569 0.52569
|
|
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 0.28777
|
|
7 6PY 0.00000 0.00000 0.00000 0.28777 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 -1.33836
|
|
10 7PY 0.00000 0.00000 0.00000 -1.33836 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 1.53449
|
|
13 8PY 0.00000 0.00000 0.00000 1.53449 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 -0.55740
|
|
16 9PY 0.00000 0.00000 0.00000 -0.55740 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 0.03844 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.05451 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.05451 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 0.97842 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.96909 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.96909 0.00000 0.00000
|
|
21 22 23 24 25
|
|
V V V V V
|
|
Eigenvalues -- 0.54628 0.54671 0.67210 0.67210 0.67776
|
|
1 1 Si 1S 0.00000 -0.09849 -0.00205 0.00000 0.00000
|
|
2 2S 0.00000 -0.26140 -0.00405 0.00000 0.00000
|
|
3 3S 0.00000 -2.33655 -0.04589 0.00000 0.00000
|
|
4 4S 0.00000 3.40691 0.05409 0.00000 0.00000
|
|
5 5S 0.00000 -1.35635 -0.00952 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 0.31164 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 -1.38810 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 1.45466 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 -0.53554 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 -0.02384 1.19473 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 1.19486
|
|
20 10D-1 0.00000 0.00000 0.00000 1.19486 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 0.00461 -0.68236 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 -0.68692
|
|
25 11D-1 0.00000 0.00000 0.00000 -0.68692 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
|
|
26 27
|
|
V V
|
|
Eigenvalues -- 0.67776 0.67990
|
|
1 1 Si 1S 0.00000 0.00000
|
|
2 2S 0.00000 0.00000
|
|
3 3S 0.00000 0.00000
|
|
4 4S 0.00000 0.00000
|
|
5 5S 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000
|
|
21 10D+2 0.00000 1.19423
|
|
22 10D-2 1.19423 0.00000
|
|
23 11D 0 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000
|
|
26 11D+2 0.00000 -0.70002
|
|
27 11D-2 -0.70002 0.00000
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 Si 1S 1.07647
|
|
2 2S -0.29542 1.14260
|
|
3 3S 0.02904 -0.11574 0.29219
|
|
4 4S 0.03939 -0.16054 0.28070 0.27189
|
|
5 5S -0.00033 0.00185 0.00687 0.00639 0.00018
|
|
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 -0.00008 0.00035 -0.00025 -0.00025 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 -0.00047 0.00191 -0.00415 -0.00400 -0.00010
|
|
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
|
|
6 7 8 9 10
|
|
6 6PX 1.03610
|
|
7 6PY 0.00000 1.03610
|
|
8 6PZ 0.00000 0.00000 0.98767
|
|
9 7PX -0.09631 0.00000 0.00000 0.28231
|
|
10 7PY 0.00000 -0.09631 0.00000 0.00000 0.28231
|
|
11 7PZ 0.00000 0.00000 0.02157 0.00000 0.00000
|
|
12 8PX -0.12788 0.00000 0.00000 0.30600 0.00000
|
|
13 8PY 0.00000 -0.12788 0.00000 0.00000 0.30600
|
|
14 8PZ 0.00000 0.00000 -0.00471 0.00000 0.00000
|
|
15 9PX -0.00741 0.00000 0.00000 0.02061 0.00000
|
|
16 9PY 0.00000 -0.00741 0.00000 0.00000 0.02061
|
|
17 9PZ 0.00000 0.00000 0.00146 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
|
|
11 12 13 14 15
|
|
11 7PZ 0.00047
|
|
12 8PX 0.00000 0.33223
|
|
13 8PY 0.00000 0.00000 0.33223
|
|
14 8PZ -0.00010 0.00000 0.00000 0.00002
|
|
15 9PX 0.00000 0.02235 0.00000 0.00000 0.00150
|
|
16 9PY 0.00000 0.00000 0.02235 0.00000 0.00000
|
|
17 9PZ 0.00003 0.00000 0.00000 -0.00001 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
|
|
16 17 18 19 20
|
|
16 9PY 0.00150
|
|
17 9PZ 0.00000 0.00000
|
|
18 10D 0 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 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
|
|
21 22 23 24 25
|
|
21 10D+2 0.00000
|
|
22 10D-2 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00006
|
|
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 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27
|
|
26 11D+2 0.00000
|
|
27 11D-2 0.00000 0.00000
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 Si 1S 1.07647
|
|
2 2S -0.29542 1.14260
|
|
3 3S 0.02904 -0.11574 0.29219
|
|
4 4S 0.03939 -0.16054 0.28070 0.27189
|
|
5 5S -0.00033 0.00185 0.00687 0.00639 0.00018
|
|
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 -0.00008 0.00035 -0.00025 -0.00025 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 -0.00047 0.00191 -0.00415 -0.00400 -0.00010
|
|
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
|
|
6 7 8 9 10
|
|
6 6PX 0.98926
|
|
7 6PY 0.00000 0.98926
|
|
8 6PZ 0.00000 0.00000 0.98767
|
|
9 7PX 0.01860 0.00000 0.00000 0.00035
|
|
10 7PY 0.00000 0.01860 0.00000 0.00000 0.00035
|
|
11 7PZ 0.00000 0.00000 0.02157 0.00000 0.00000
|
|
12 8PX -0.00314 0.00000 0.00000 -0.00006 0.00000
|
|
13 8PY 0.00000 -0.00314 0.00000 0.00000 -0.00006
|
|
14 8PZ 0.00000 0.00000 -0.00471 0.00000 0.00000
|
|
15 9PX 0.00098 0.00000 0.00000 0.00002 0.00000
|
|
16 9PY 0.00000 0.00098 0.00000 0.00000 0.00002
|
|
17 9PZ 0.00000 0.00000 0.00146 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
|
|
11 12 13 14 15
|
|
11 7PZ 0.00047
|
|
12 8PX 0.00000 0.00001
|
|
13 8PY 0.00000 0.00000 0.00001
|
|
14 8PZ -0.00010 0.00000 0.00000 0.00002
|
|
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 0.00003 0.00000 0.00000 -0.00001 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
|
|
16 17 18 19 20
|
|
16 9PY 0.00000
|
|
17 9PZ 0.00000 0.00000
|
|
18 10D 0 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 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
|
|
21 22 23 24 25
|
|
21 10D+2 0.00000
|
|
22 10D-2 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00006
|
|
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 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27
|
|
26 11D+2 0.00000
|
|
27 11D-2 0.00000 0.00000
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 Si 1S 2.15294
|
|
2 2S -0.15402 2.28521
|
|
3 3S -0.00168 -0.04287 0.58437
|
|
4 4S 0.00282 -0.08521 0.47908 0.54378
|
|
5 5S -0.00001 0.00048 0.00743 0.01058 0.00036
|
|
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
|
|
6 7 8 9 10
|
|
6 6PX 2.02536
|
|
7 6PY 0.00000 2.02536
|
|
8 6PZ 0.00000 0.00000 1.97534
|
|
9 7PX -0.02281 0.00000 0.00000 0.28266
|
|
10 7PY 0.00000 -0.02281 0.00000 0.00000 0.28266
|
|
11 7PZ 0.00000 0.00000 0.01266 0.00000 0.00000
|
|
12 8PX -0.01056 0.00000 0.00000 0.19430 0.00000
|
|
13 8PY 0.00000 -0.01056 0.00000 0.00000 0.19430
|
|
14 8PZ 0.00000 0.00000 -0.00076 0.00000 0.00000
|
|
15 9PX -0.00012 0.00000 0.00000 0.00424 0.00000
|
|
16 9PY 0.00000 -0.00012 0.00000 0.00000 0.00424
|
|
17 9PZ 0.00000 0.00000 0.00005 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
|
|
11 12 13 14 15
|
|
11 7PZ 0.00094
|
|
12 8PX 0.00000 0.33224
|
|
13 8PY 0.00000 0.00000 0.33224
|
|
14 8PZ -0.00013 0.00000 0.00000 0.00004
|
|
15 9PX 0.00000 0.01407 0.00000 0.00000 0.00151
|
|
16 9PY 0.00000 0.00000 0.01407 0.00000 0.00000
|
|
17 9PZ 0.00001 0.00000 0.00000 -0.00001 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
|
|
16 17 18 19 20
|
|
16 9PY 0.00151
|
|
17 9PZ 0.00000 0.00000
|
|
18 10D 0 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 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
|
|
21 22 23 24 25
|
|
21 10D+2 0.00000
|
|
22 10D-2 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00012
|
|
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 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27
|
|
26 11D+2 0.00000
|
|
27 11D-2 0.00000 0.00000
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 Si 1S 2.00005 1.00003 1.00003 0.00000
|
|
2 2S 2.00359 1.00180 1.00180 0.00000
|
|
3 3S 1.02633 0.51316 0.51316 0.00000
|
|
4 4S 0.95106 0.47553 0.47553 0.00000
|
|
5 5S 0.01884 0.00942 0.00942 0.00000
|
|
6 6PX 1.99187 0.99739 0.99449 0.00290
|
|
7 6PY 1.99187 0.99739 0.99449 0.00290
|
|
8 6PZ 1.98730 0.99365 0.99365 0.00000
|
|
9 7PX 0.45839 0.45262 0.00578 0.44684
|
|
10 7PY 0.45839 0.45262 0.00578 0.44684
|
|
11 7PZ 0.01349 0.00674 0.00674 0.00000
|
|
12 8PX 0.53004 0.53032 -0.00028 0.53061
|
|
13 8PY 0.53004 0.53032 -0.00028 0.53061
|
|
14 8PZ -0.00085 -0.00043 -0.00043 0.00000
|
|
15 9PX 0.01969 0.01967 0.00002 0.01965
|
|
16 9PY 0.01969 0.01967 0.00002 0.01965
|
|
17 9PZ 0.00006 0.00003 0.00003 0.00000
|
|
18 10D 0 0.00000 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 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00012 0.00006 0.00006 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 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 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>= 32.4237
|
|
Charge= 0.0000 electrons
|
|
Dipole moment (field-independent basis, Debye):
|
|
X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000
|
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -16.2068 YY= -16.2068 ZZ= -11.1975
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -1.6698 YY= -1.6698 ZZ= 3.3395
|
|
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= -37.6326 YYYY= -37.6326 ZZZZ= -17.7973 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -12.5442 XXZZ= -9.2371 YYZZ= -9.2371
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 0.000000000000D+00 E-N=-6.893492531684D+02 KE= 2.888257161968D+02
|
|
Symmetry AG KE= 2.137776716731D+02
|
|
Symmetry B1G KE=-4.086464881148D-55
|
|
Symmetry B2G KE= 2.142475149728D-37
|
|
Symmetry B3G KE= 2.142475149728D-37
|
|
Symmetry AU KE= 0.000000000000D+00
|
|
Symmetry B1U KE= 2.436854435438D+01
|
|
Symmetry B2U KE= 2.533975008465D+01
|
|
Symmetry B3U KE= 2.533975008465D+01
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 (A1G)--O -68.819493 92.243656
|
|
2 (A1G)--O -6.163660 13.259644
|
|
3 (T1U)--O -4.270150 12.184272
|
|
4 (T1U)--O -4.270150 12.202323
|
|
5 (T1U)--O -4.261905 12.202323
|
|
6 O -0.619295 1.385536
|
|
7 O -0.297176 0.935103
|
|
8 O -0.297176 0.935103
|
|
9 V -0.017180 0.505387
|
|
10 V 0.071179 0.223697
|
|
11 V 0.077143 0.146073
|
|
12 V 0.077143 0.146073
|
|
13 V 0.088082 0.366490
|
|
14 V 0.199720 0.294301
|
|
15 V 0.199720 0.295450
|
|
16 V 0.206987 0.295450
|
|
17 V 0.206987 0.299047
|
|
18 V 0.209615 0.299047
|
|
19 V 0.525692 1.813592
|
|
20 V 0.525692 1.813592
|
|
21 V 0.546284 2.040943
|
|
22 V 0.546706 1.675658
|
|
23 V 0.672096 1.112591
|
|
24 V 0.672096 1.111208
|
|
25 V 0.677761 1.111208
|
|
26 V 0.677761 1.107611
|
|
27 V 0.679896 1.107611
|
|
Total kinetic energy from orbitals= 2.906959225130D+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 0.811270 0.811270 -1.622540
|
|
--------------------------------------------------------
|
|
XY XZ YZ
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
--------------------------------------------------------
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
Anisotropic Spin Dipole Couplings in Principal Axis System
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Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
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Baa -1.6225 172.126 61.419 57.415 0.0000 0.0000 1.0000
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1 Si(29) Bbb 0.8113 -86.063 -30.709 -28.707 1.0000 0.0000 0.0000
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Bcc 0.8113 -86.063 -30.709 -28.707 0.0000 1.0000 0.0000
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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 Fri Apr 5 14:26:52 2019, MaxMem= 33554432 cpu: 0.2
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
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1\1\GINC-COMPUTE-40-1\SP\ROCCSD(T)-FC1\Aug-CC-pVDZ\Si1(3)\LOOS\05-Apr-
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2019\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfpr
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int\\G2\\0,3\Si\\Version=ES64L-G09RevD.01\HF=-288.8470414\MP2=-288.903
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1305\MP3=-288.9181088\PUHF=-288.8470414\PMP2-0=-288.9031305\MP4SDQ=-28
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8.9218276\CCSD=-288.9223609\CCSD(T)=-288.9239161\RMSD=6.419e-09\PG=OH
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[O(Si1)]\\@
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THERE IS NO SUBJECT, HOWEVER COMPLEX,
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WHICH, IF STUDIED WITH PATIENCE AND INTELLIGIENCE
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WILL NOT BECOME
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MORE COMPLEX
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QUOTED BY D. GORDON ROHMAN
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Job cpu time: 0 days 0 hours 0 minutes 22.9 seconds.
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File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1
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Normal termination of Gaussian 09 at Fri Apr 5 14:26:52 2019.
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