755 lines
46 KiB
Plaintext
755 lines
46 KiB
Plaintext
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Entering Gaussian System, Link 0=g09
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Input=C2H6.inp
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Output=C2H6.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/43354/Gau-8815.inp" -scrdir="/mnt/beegfs/tmpdir/43354/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 8816.
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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-pVQZ pop=full gfprint
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-----------------------------------------------------------------
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1/38=1/1;
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2/12=2,17=6,18=5,40=1/2;
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3/5=16,6=2,7=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 20:30:54 2019, MaxMem= 0 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
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--
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G2
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--
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Symbolic Z-matrix:
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Charge = 0 Multiplicity = 1
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C
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C 1 AA
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H 1 AH 2 HAA
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H 1 AH 2 HAA 3 120. 0
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H 1 AH 2 HAA 3 -120. 0
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H 2 AH 1 HAA 3 180. 0
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H 2 AH 1 HAA 6 120. 0
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H 2 AH 1 HAA 6 -120. 0
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Variables:
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AA 1.53004
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AH 1.09485
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HAA 111.37414
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NAtoms= 8 NQM= 8 NQMF= 0 NMMI= 0 NMMIF= 0
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NMic= 0 NMicF= 0.
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Isotopes and Nuclear Properties:
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(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
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in nuclear magnetons)
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Atom 1 2 3 4 5 6 7 8
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IAtWgt= 12 12 1 1 1 1 1 1
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AtmWgt= 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250
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NucSpn= 0 0 1 1 1 1 1 1
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AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460
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AtZNuc= 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000
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Leave Link 101 at Fri Apr 5 20:30:54 2019, MaxMem= 33554432 cpu: 0.0
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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 6 0 0.000000 0.000000 0.000000
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2 6 0 0.000000 0.000000 1.530036
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3 1 0 1.019544 0.000000 -0.399024
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4 1 0 -0.509772 -0.882951 -0.399024
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5 1 0 -0.509772 0.882951 -0.399024
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6 1 0 -1.019544 0.000000 1.929061
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7 1 0 0.509772 -0.882951 1.929061
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8 1 0 0.509772 0.882951 1.929061
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---------------------------------------------------------------------
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Distance matrix (angstroms):
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1 2 3 4 5
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1 C 0.000000
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2 C 1.530036 0.000000
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3 H 1.094847 2.181913 0.000000
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4 H 1.094847 2.181913 1.765902 0.000000
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5 H 1.094847 2.181913 1.765902 1.765902 0.000000
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6 H 2.181913 1.094847 3.094812 2.541545 2.541545
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7 H 2.181913 1.094847 2.541545 2.541545 3.094812
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8 H 2.181913 1.094847 2.541545 3.094812 2.541545
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6 7 8
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6 H 0.000000
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7 H 1.765902 0.000000
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8 H 1.765902 1.765902 0.000000
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Stoichiometry C2H6
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Framework group D3D[C3(C.C),3SGD(H2)]
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Deg. of freedom 3
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Full point group D3D NOp 12
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Largest Abelian subgroup C2H NOp 4
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Largest concise Abelian subgroup C2H NOp 4
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Standard orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 6 0 0.000000 0.000000 0.765018
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2 6 0 0.000000 0.000000 -0.765018
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3 1 0 0.000000 1.019544 1.164042
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4 1 0 -0.882951 -0.509772 1.164042
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5 1 0 0.882951 -0.509772 1.164042
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6 1 0 0.000000 -1.019544 -1.164042
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7 1 0 -0.882951 0.509772 -1.164042
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8 1 0 0.882951 0.509772 -1.164042
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---------------------------------------------------------------------
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Rotational constants (GHZ): 80.4023464 19.9105564 19.9105564
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Leave Link 202 at Fri Apr 5 20:30:54 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-pVQZ (5D, 7F)
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Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
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Ernie: 6 primitive shells out of 172 were deleted.
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AO basis set (Overlap normalization):
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Atom C1 Shell 1 S 8 bf 1 - 1 0.000000000000 0.000000000000 1.445674818533
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0.3398000000D+05 0.1468124114D-03
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0.5089000000D+04 0.1116460016D-02
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0.1157000000D+04 0.5890887108D-02
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0.3266000000D+03 0.2421725547D-01
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0.1061000000D+03 0.8317163879D-01
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0.3811000000D+02 0.2205684777D+00
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0.1475000000D+02 0.4287314969D+00
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0.6035000000D+01 0.3643614225D+00
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Atom C1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 1.445674818533
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0.5089000000D+04 -0.1002265364D-04
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0.3266000000D+03 -0.4365894368D-03
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0.1061000000D+03 -0.1932312730D-02
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0.3811000000D+02 -0.2148394772D-01
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0.1475000000D+02 -0.9030916566D-01
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0.6035000000D+01 -0.4187915117D+00
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0.2530000000D+01 -0.5318019058D+00
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Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 1.445674818533
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0.7355000000D+00 0.1000000000D+01
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Atom C1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 1.445674818533
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0.2905000000D+00 0.1000000000D+01
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Atom C1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 1.445674818533
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0.1111000000D+00 0.1000000000D+01
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Atom C1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 1.445674818533
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0.4145000000D-01 0.1000000000D+01
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Atom C1 Shell 7 P 3 bf 7 - 9 0.000000000000 0.000000000000 1.445674818533
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0.3451000000D+02 0.3168785521D-01
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0.7915000000D+01 0.2128943073D+00
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0.2368000000D+01 0.8395867520D+00
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Atom C1 Shell 8 P 1 bf 10 - 12 0.000000000000 0.000000000000 1.445674818533
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0.8132000000D+00 0.1000000000D+01
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Atom C1 Shell 9 P 1 bf 13 - 15 0.000000000000 0.000000000000 1.445674818533
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0.2890000000D+00 0.1000000000D+01
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Atom C1 Shell 10 P 1 bf 16 - 18 0.000000000000 0.000000000000 1.445674818533
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0.1007000000D+00 0.1000000000D+01
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Atom C1 Shell 11 P 1 bf 19 - 21 0.000000000000 0.000000000000 1.445674818533
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0.3218000000D-01 0.1000000000D+01
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Atom C1 Shell 12 D 1 bf 22 - 26 0.000000000000 0.000000000000 1.445674818533
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0.1848000000D+01 0.1000000000D+01
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Atom C1 Shell 13 D 1 bf 27 - 31 0.000000000000 0.000000000000 1.445674818533
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0.6490000000D+00 0.1000000000D+01
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Atom C1 Shell 14 D 1 bf 32 - 36 0.000000000000 0.000000000000 1.445674818533
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0.2280000000D+00 0.1000000000D+01
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Atom C1 Shell 15 D 1 bf 37 - 41 0.000000000000 0.000000000000 1.445674818533
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0.7660000000D-01 0.1000000000D+01
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Atom C1 Shell 16 F 1 bf 42 - 48 0.000000000000 0.000000000000 1.445674818533
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0.1419000000D+01 0.1000000000D+01
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Atom C1 Shell 17 F 1 bf 49 - 55 0.000000000000 0.000000000000 1.445674818533
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0.4850000000D+00 0.1000000000D+01
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Atom C1 Shell 18 F 1 bf 56 - 62 0.000000000000 0.000000000000 1.445674818533
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0.1870000000D+00 0.1000000000D+01
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Atom C1 Shell 19 G 1 bf 63 - 71 0.000000000000 0.000000000000 1.445674818533
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0.1011000000D+01 0.1000000000D+01
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Atom C1 Shell 20 G 1 bf 72 - 80 0.000000000000 0.000000000000 1.445674818533
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0.4240000000D+00 0.1000000000D+01
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Atom C2 Shell 21 S 8 bf 81 - 81 0.000000000000 0.000000000000 -1.445674818533
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0.3398000000D+05 0.1468124114D-03
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0.5089000000D+04 0.1116460016D-02
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0.1157000000D+04 0.5890887108D-02
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0.3266000000D+03 0.2421725547D-01
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0.1061000000D+03 0.8317163879D-01
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0.3811000000D+02 0.2205684777D+00
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0.1475000000D+02 0.4287314969D+00
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0.6035000000D+01 0.3643614225D+00
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Atom C2 Shell 22 S 7 bf 82 - 82 0.000000000000 0.000000000000 -1.445674818533
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0.5089000000D+04 -0.1002265364D-04
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0.3266000000D+03 -0.4365894368D-03
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0.1061000000D+03 -0.1932312730D-02
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0.3811000000D+02 -0.2148394772D-01
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0.1475000000D+02 -0.9030916566D-01
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0.6035000000D+01 -0.4187915117D+00
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0.2530000000D+01 -0.5318019058D+00
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Atom C2 Shell 23 S 1 bf 83 - 83 0.000000000000 0.000000000000 -1.445674818533
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0.7355000000D+00 0.1000000000D+01
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Atom C2 Shell 24 S 1 bf 84 - 84 0.000000000000 0.000000000000 -1.445674818533
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0.2905000000D+00 0.1000000000D+01
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Atom C2 Shell 25 S 1 bf 85 - 85 0.000000000000 0.000000000000 -1.445674818533
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0.1111000000D+00 0.1000000000D+01
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Atom C2 Shell 26 S 1 bf 86 - 86 0.000000000000 0.000000000000 -1.445674818533
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0.4145000000D-01 0.1000000000D+01
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Atom C2 Shell 27 P 3 bf 87 - 89 0.000000000000 0.000000000000 -1.445674818533
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0.3451000000D+02 0.3168785521D-01
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0.7915000000D+01 0.2128943073D+00
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0.2368000000D+01 0.8395867520D+00
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Atom C2 Shell 28 P 1 bf 90 - 92 0.000000000000 0.000000000000 -1.445674818533
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0.8132000000D+00 0.1000000000D+01
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Atom C2 Shell 29 P 1 bf 93 - 95 0.000000000000 0.000000000000 -1.445674818533
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0.2890000000D+00 0.1000000000D+01
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Atom C2 Shell 30 P 1 bf 96 - 98 0.000000000000 0.000000000000 -1.445674818533
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0.1007000000D+00 0.1000000000D+01
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Atom C2 Shell 31 P 1 bf 99 - 101 0.000000000000 0.000000000000 -1.445674818533
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0.3218000000D-01 0.1000000000D+01
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Atom C2 Shell 32 D 1 bf 102 - 106 0.000000000000 0.000000000000 -1.445674818533
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0.1848000000D+01 0.1000000000D+01
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Atom C2 Shell 33 D 1 bf 107 - 111 0.000000000000 0.000000000000 -1.445674818533
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0.6490000000D+00 0.1000000000D+01
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Atom C2 Shell 34 D 1 bf 112 - 116 0.000000000000 0.000000000000 -1.445674818533
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0.2280000000D+00 0.1000000000D+01
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Atom C2 Shell 35 D 1 bf 117 - 121 0.000000000000 0.000000000000 -1.445674818533
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0.7660000000D-01 0.1000000000D+01
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Atom C2 Shell 36 F 1 bf 122 - 128 0.000000000000 0.000000000000 -1.445674818533
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0.1419000000D+01 0.1000000000D+01
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Atom C2 Shell 37 F 1 bf 129 - 135 0.000000000000 0.000000000000 -1.445674818533
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0.4850000000D+00 0.1000000000D+01
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Atom C2 Shell 38 F 1 bf 136 - 142 0.000000000000 0.000000000000 -1.445674818533
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0.1870000000D+00 0.1000000000D+01
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Atom C2 Shell 39 G 1 bf 143 - 151 0.000000000000 0.000000000000 -1.445674818533
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0.1011000000D+01 0.1000000000D+01
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Atom C2 Shell 40 G 1 bf 152 - 160 0.000000000000 0.000000000000 -1.445674818533
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0.4240000000D+00 0.1000000000D+01
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Atom H3 Shell 41 S 3 bf 161 - 161 0.000000000000 1.926659236075 2.199721355249
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0.8264000000D+02 0.2295075779D-01
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0.1241000000D+02 0.1755401181D+00
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0.2824000000D+01 0.8647035510D+00
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Atom H3 Shell 42 S 1 bf 162 - 162 0.000000000000 1.926659236075 2.199721355249
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0.7977000000D+00 0.1000000000D+01
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||
|
Atom H3 Shell 43 S 1 bf 163 - 163 0.000000000000 1.926659236075 2.199721355249
|
||
|
0.2581000000D+00 0.1000000000D+01
|
||
|
Atom H3 Shell 44 S 1 bf 164 - 164 0.000000000000 1.926659236075 2.199721355249
|
||
|
0.8989000000D-01 0.1000000000D+01
|
||
|
Atom H3 Shell 45 S 1 bf 165 - 165 0.000000000000 1.926659236075 2.199721355249
|
||
|
0.2363000000D-01 0.1000000000D+01
|
||
|
Atom H3 Shell 46 P 1 bf 166 - 168 0.000000000000 1.926659236075 2.199721355249
|
||
|
0.2292000000D+01 0.1000000000D+01
|
||
|
Atom H3 Shell 47 P 1 bf 169 - 171 0.000000000000 1.926659236075 2.199721355249
|
||
|
0.8380000000D+00 0.1000000000D+01
|
||
|
Atom H3 Shell 48 P 1 bf 172 - 174 0.000000000000 1.926659236075 2.199721355249
|
||
|
0.2920000000D+00 0.1000000000D+01
|
||
|
Atom H3 Shell 49 P 1 bf 175 - 177 0.000000000000 1.926659236075 2.199721355249
|
||
|
0.8480000000D-01 0.1000000000D+01
|
||
|
Atom H3 Shell 50 D 1 bf 178 - 182 0.000000000000 1.926659236075 2.199721355249
|
||
|
0.2062000000D+01 0.1000000000D+01
|
||
|
Atom H3 Shell 51 D 1 bf 183 - 187 0.000000000000 1.926659236075 2.199721355249
|
||
|
0.6620000000D+00 0.1000000000D+01
|
||
|
Atom H3 Shell 52 D 1 bf 188 - 192 0.000000000000 1.926659236075 2.199721355249
|
||
|
0.1900000000D+00 0.1000000000D+01
|
||
|
Atom H3 Shell 53 F 1 bf 193 - 199 0.000000000000 1.926659236075 2.199721355249
|
||
|
0.1397000000D+01 0.1000000000D+01
|
||
|
Atom H3 Shell 54 F 1 bf 200 - 206 0.000000000000 1.926659236075 2.199721355249
|
||
|
0.3600000000D+00 0.1000000000D+01
|
||
|
Atom H4 Shell 55 S 3 bf 207 - 207 -1.668535842877 -0.963329618038 2.199721355249
|
||
|
0.8264000000D+02 0.2295075779D-01
|
||
|
0.1241000000D+02 0.1755401181D+00
|
||
|
0.2824000000D+01 0.8647035510D+00
|
||
|
Atom H4 Shell 56 S 1 bf 208 - 208 -1.668535842877 -0.963329618038 2.199721355249
|
||
|
0.7977000000D+00 0.1000000000D+01
|
||
|
Atom H4 Shell 57 S 1 bf 209 - 209 -1.668535842877 -0.963329618038 2.199721355249
|
||
|
0.2581000000D+00 0.1000000000D+01
|
||
|
Atom H4 Shell 58 S 1 bf 210 - 210 -1.668535842877 -0.963329618038 2.199721355249
|
||
|
0.8989000000D-01 0.1000000000D+01
|
||
|
Atom H4 Shell 59 S 1 bf 211 - 211 -1.668535842877 -0.963329618038 2.199721355249
|
||
|
0.2363000000D-01 0.1000000000D+01
|
||
|
Atom H4 Shell 60 P 1 bf 212 - 214 -1.668535842877 -0.963329618038 2.199721355249
|
||
|
0.2292000000D+01 0.1000000000D+01
|
||
|
Atom H4 Shell 61 P 1 bf 215 - 217 -1.668535842877 -0.963329618038 2.199721355249
|
||
|
0.8380000000D+00 0.1000000000D+01
|
||
|
Atom H4 Shell 62 P 1 bf 218 - 220 -1.668535842877 -0.963329618038 2.199721355249
|
||
|
0.2920000000D+00 0.1000000000D+01
|
||
|
Atom H4 Shell 63 P 1 bf 221 - 223 -1.668535842877 -0.963329618038 2.199721355249
|
||
|
0.8480000000D-01 0.1000000000D+01
|
||
|
Atom H4 Shell 64 D 1 bf 224 - 228 -1.668535842877 -0.963329618038 2.199721355249
|
||
|
0.2062000000D+01 0.1000000000D+01
|
||
|
Atom H4 Shell 65 D 1 bf 229 - 233 -1.668535842877 -0.963329618038 2.199721355249
|
||
|
0.6620000000D+00 0.1000000000D+01
|
||
|
Atom H4 Shell 66 D 1 bf 234 - 238 -1.668535842877 -0.963329618038 2.199721355249
|
||
|
0.1900000000D+00 0.1000000000D+01
|
||
|
Atom H4 Shell 67 F 1 bf 239 - 245 -1.668535842877 -0.963329618038 2.199721355249
|
||
|
0.1397000000D+01 0.1000000000D+01
|
||
|
Atom H4 Shell 68 F 1 bf 246 - 252 -1.668535842877 -0.963329618038 2.199721355249
|
||
|
0.3600000000D+00 0.1000000000D+01
|
||
|
Atom H5 Shell 69 S 3 bf 253 - 253 1.668535842877 -0.963329618038 2.199721355249
|
||
|
0.8264000000D+02 0.2295075779D-01
|
||
|
0.1241000000D+02 0.1755401181D+00
|
||
|
0.2824000000D+01 0.8647035510D+00
|
||
|
Atom H5 Shell 70 S 1 bf 254 - 254 1.668535842877 -0.963329618038 2.199721355249
|
||
|
0.7977000000D+00 0.1000000000D+01
|
||
|
Atom H5 Shell 71 S 1 bf 255 - 255 1.668535842877 -0.963329618038 2.199721355249
|
||
|
0.2581000000D+00 0.1000000000D+01
|
||
|
Atom H5 Shell 72 S 1 bf 256 - 256 1.668535842877 -0.963329618038 2.199721355249
|
||
|
0.8989000000D-01 0.1000000000D+01
|
||
|
Atom H5 Shell 73 S 1 bf 257 - 257 1.668535842877 -0.963329618038 2.199721355249
|
||
|
0.2363000000D-01 0.1000000000D+01
|
||
|
Atom H5 Shell 74 P 1 bf 258 - 260 1.668535842877 -0.963329618038 2.199721355249
|
||
|
0.2292000000D+01 0.1000000000D+01
|
||
|
Atom H5 Shell 75 P 1 bf 261 - 263 1.668535842877 -0.963329618038 2.199721355249
|
||
|
0.8380000000D+00 0.1000000000D+01
|
||
|
Atom H5 Shell 76 P 1 bf 264 - 266 1.668535842877 -0.963329618038 2.199721355249
|
||
|
0.2920000000D+00 0.1000000000D+01
|
||
|
Atom H5 Shell 77 P 1 bf 267 - 269 1.668535842877 -0.963329618038 2.199721355249
|
||
|
0.8480000000D-01 0.1000000000D+01
|
||
|
Atom H5 Shell 78 D 1 bf 270 - 274 1.668535842877 -0.963329618038 2.199721355249
|
||
|
0.2062000000D+01 0.1000000000D+01
|
||
|
Atom H5 Shell 79 D 1 bf 275 - 279 1.668535842877 -0.963329618038 2.199721355249
|
||
|
0.6620000000D+00 0.1000000000D+01
|
||
|
Atom H5 Shell 80 D 1 bf 280 - 284 1.668535842877 -0.963329618038 2.199721355249
|
||
|
0.1900000000D+00 0.1000000000D+01
|
||
|
Atom H5 Shell 81 F 1 bf 285 - 291 1.668535842877 -0.963329618038 2.199721355249
|
||
|
0.1397000000D+01 0.1000000000D+01
|
||
|
Atom H5 Shell 82 F 1 bf 292 - 298 1.668535842877 -0.963329618038 2.199721355249
|
||
|
0.3600000000D+00 0.1000000000D+01
|
||
|
Atom H6 Shell 83 S 3 bf 299 - 299 0.000000000000 -1.926659236075 -2.199721355249
|
||
|
0.8264000000D+02 0.2295075779D-01
|
||
|
0.1241000000D+02 0.1755401181D+00
|
||
|
0.2824000000D+01 0.8647035510D+00
|
||
|
Atom H6 Shell 84 S 1 bf 300 - 300 0.000000000000 -1.926659236075 -2.199721355249
|
||
|
0.7977000000D+00 0.1000000000D+01
|
||
|
Atom H6 Shell 85 S 1 bf 301 - 301 0.000000000000 -1.926659236075 -2.199721355249
|
||
|
0.2581000000D+00 0.1000000000D+01
|
||
|
Atom H6 Shell 86 S 1 bf 302 - 302 0.000000000000 -1.926659236075 -2.199721355249
|
||
|
0.8989000000D-01 0.1000000000D+01
|
||
|
Atom H6 Shell 87 S 1 bf 303 - 303 0.000000000000 -1.926659236075 -2.199721355249
|
||
|
0.2363000000D-01 0.1000000000D+01
|
||
|
Atom H6 Shell 88 P 1 bf 304 - 306 0.000000000000 -1.926659236075 -2.199721355249
|
||
|
0.2292000000D+01 0.1000000000D+01
|
||
|
Atom H6 Shell 89 P 1 bf 307 - 309 0.000000000000 -1.926659236075 -2.199721355249
|
||
|
0.8380000000D+00 0.1000000000D+01
|
||
|
Atom H6 Shell 90 P 1 bf 310 - 312 0.000000000000 -1.926659236075 -2.199721355249
|
||
|
0.2920000000D+00 0.1000000000D+01
|
||
|
Atom H6 Shell 91 P 1 bf 313 - 315 0.000000000000 -1.926659236075 -2.199721355249
|
||
|
0.8480000000D-01 0.1000000000D+01
|
||
|
Atom H6 Shell 92 D 1 bf 316 - 320 0.000000000000 -1.926659236075 -2.199721355249
|
||
|
0.2062000000D+01 0.1000000000D+01
|
||
|
Atom H6 Shell 93 D 1 bf 321 - 325 0.000000000000 -1.926659236075 -2.199721355249
|
||
|
0.6620000000D+00 0.1000000000D+01
|
||
|
Atom H6 Shell 94 D 1 bf 326 - 330 0.000000000000 -1.926659236075 -2.199721355249
|
||
|
0.1900000000D+00 0.1000000000D+01
|
||
|
Atom H6 Shell 95 F 1 bf 331 - 337 0.000000000000 -1.926659236075 -2.199721355249
|
||
|
0.1397000000D+01 0.1000000000D+01
|
||
|
Atom H6 Shell 96 F 1 bf 338 - 344 0.000000000000 -1.926659236075 -2.199721355249
|
||
|
0.3600000000D+00 0.1000000000D+01
|
||
|
Atom H7 Shell 97 S 3 bf 345 - 345 -1.668535842877 0.963329618038 -2.199721355249
|
||
|
0.8264000000D+02 0.2295075779D-01
|
||
|
0.1241000000D+02 0.1755401181D+00
|
||
|
0.2824000000D+01 0.8647035510D+00
|
||
|
Atom H7 Shell 98 S 1 bf 346 - 346 -1.668535842877 0.963329618038 -2.199721355249
|
||
|
0.7977000000D+00 0.1000000000D+01
|
||
|
Atom H7 Shell 99 S 1 bf 347 - 347 -1.668535842877 0.963329618038 -2.199721355249
|
||
|
0.2581000000D+00 0.1000000000D+01
|
||
|
Atom H7 Shell 100 S 1 bf 348 - 348 -1.668535842877 0.963329618038 -2.199721355249
|
||
|
0.8989000000D-01 0.1000000000D+01
|
||
|
Atom H7 Shell 101 S 1 bf 349 - 349 -1.668535842877 0.963329618038 -2.199721355249
|
||
|
0.2363000000D-01 0.1000000000D+01
|
||
|
Atom H7 Shell 102 P 1 bf 350 - 352 -1.668535842877 0.963329618038 -2.199721355249
|
||
|
0.2292000000D+01 0.1000000000D+01
|
||
|
Atom H7 Shell 103 P 1 bf 353 - 355 -1.668535842877 0.963329618038 -2.199721355249
|
||
|
0.8380000000D+00 0.1000000000D+01
|
||
|
Atom H7 Shell 104 P 1 bf 356 - 358 -1.668535842877 0.963329618038 -2.199721355249
|
||
|
0.2920000000D+00 0.1000000000D+01
|
||
|
Atom H7 Shell 105 P 1 bf 359 - 361 -1.668535842877 0.963329618038 -2.199721355249
|
||
|
0.8480000000D-01 0.1000000000D+01
|
||
|
Atom H7 Shell 106 D 1 bf 362 - 366 -1.668535842877 0.963329618038 -2.199721355249
|
||
|
0.2062000000D+01 0.1000000000D+01
|
||
|
Atom H7 Shell 107 D 1 bf 367 - 371 -1.668535842877 0.963329618038 -2.199721355249
|
||
|
0.6620000000D+00 0.1000000000D+01
|
||
|
Atom H7 Shell 108 D 1 bf 372 - 376 -1.668535842877 0.963329618038 -2.199721355249
|
||
|
0.1900000000D+00 0.1000000000D+01
|
||
|
Atom H7 Shell 109 F 1 bf 377 - 383 -1.668535842877 0.963329618038 -2.199721355249
|
||
|
0.1397000000D+01 0.1000000000D+01
|
||
|
Atom H7 Shell 110 F 1 bf 384 - 390 -1.668535842877 0.963329618038 -2.199721355249
|
||
|
0.3600000000D+00 0.1000000000D+01
|
||
|
Atom H8 Shell 111 S 3 bf 391 - 391 1.668535842877 0.963329618038 -2.199721355249
|
||
|
0.8264000000D+02 0.2295075779D-01
|
||
|
0.1241000000D+02 0.1755401181D+00
|
||
|
0.2824000000D+01 0.8647035510D+00
|
||
|
Atom H8 Shell 112 S 1 bf 392 - 392 1.668535842877 0.963329618038 -2.199721355249
|
||
|
0.7977000000D+00 0.1000000000D+01
|
||
|
Atom H8 Shell 113 S 1 bf 393 - 393 1.668535842877 0.963329618038 -2.199721355249
|
||
|
0.2581000000D+00 0.1000000000D+01
|
||
|
Atom H8 Shell 114 S 1 bf 394 - 394 1.668535842877 0.963329618038 -2.199721355249
|
||
|
0.8989000000D-01 0.1000000000D+01
|
||
|
Atom H8 Shell 115 S 1 bf 395 - 395 1.668535842877 0.963329618038 -2.199721355249
|
||
|
0.2363000000D-01 0.1000000000D+01
|
||
|
Atom H8 Shell 116 P 1 bf 396 - 398 1.668535842877 0.963329618038 -2.199721355249
|
||
|
0.2292000000D+01 0.1000000000D+01
|
||
|
Atom H8 Shell 117 P 1 bf 399 - 401 1.668535842877 0.963329618038 -2.199721355249
|
||
|
0.8380000000D+00 0.1000000000D+01
|
||
|
Atom H8 Shell 118 P 1 bf 402 - 404 1.668535842877 0.963329618038 -2.199721355249
|
||
|
0.2920000000D+00 0.1000000000D+01
|
||
|
Atom H8 Shell 119 P 1 bf 405 - 407 1.668535842877 0.963329618038 -2.199721355249
|
||
|
0.8480000000D-01 0.1000000000D+01
|
||
|
Atom H8 Shell 120 D 1 bf 408 - 412 1.668535842877 0.963329618038 -2.199721355249
|
||
|
0.2062000000D+01 0.1000000000D+01
|
||
|
Atom H8 Shell 121 D 1 bf 413 - 417 1.668535842877 0.963329618038 -2.199721355249
|
||
|
0.6620000000D+00 0.1000000000D+01
|
||
|
Atom H8 Shell 122 D 1 bf 418 - 422 1.668535842877 0.963329618038 -2.199721355249
|
||
|
0.1900000000D+00 0.1000000000D+01
|
||
|
Atom H8 Shell 123 F 1 bf 423 - 429 1.668535842877 0.963329618038 -2.199721355249
|
||
|
0.1397000000D+01 0.1000000000D+01
|
||
|
Atom H8 Shell 124 F 1 bf 430 - 436 1.668535842877 0.963329618038 -2.199721355249
|
||
|
0.3600000000D+00 0.1000000000D+01
|
||
|
There are 160 symmetry adapted cartesian basis functions of AG symmetry.
|
||
|
There are 110 symmetry adapted cartesian basis functions of BG symmetry.
|
||
|
There are 110 symmetry adapted cartesian basis functions of AU symmetry.
|
||
|
There are 160 symmetry adapted cartesian basis functions of BU symmetry.
|
||
|
There are 126 symmetry adapted basis functions of AG symmetry.
|
||
|
There are 92 symmetry adapted basis functions of BG symmetry.
|
||
|
There are 92 symmetry adapted basis functions of AU symmetry.
|
||
|
There are 126 symmetry adapted basis functions of BU symmetry.
|
||
|
436 basis functions, 590 primitive gaussians, 540 cartesian basis functions
|
||
|
9 alpha electrons 9 beta electrons
|
||
|
nuclear repulsion energy 42.1422241030 Hartrees.
|
||
|
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
|
||
|
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
|
||
|
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
|
||
|
NAtoms= 8 NActive= 8 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
|
||
|
Integral buffers will be 131072 words long.
|
||
|
Raffenetti 2 integral format.
|
||
|
Two-electron integral symmetry is turned on.
|
||
|
Leave Link 301 at Fri Apr 5 20:30:55 2019, MaxMem= 33554432 cpu: 0.0
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
|
||
|
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
|
||
|
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
|
||
|
One-electron integrals computed using PRISM.
|
||
|
One-electron integral symmetry used in STVInt
|
||
|
NBasis= 436 RedAO= T EigKep= 5.47D-06 NBF= 126 92 92 126
|
||
|
NBsUse= 436 1.00D-06 EigRej= -1.00D+00 NBFU= 126 92 92 126
|
||
|
Leave Link 302 at Fri Apr 5 20:30:55 2019, MaxMem= 33554432 cpu: 0.3
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
|
||
|
DipDrv: MaxL=1.
|
||
|
Leave Link 303 at Fri Apr 5 20:30:55 2019, MaxMem= 33554432 cpu: 0.1
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
|
||
|
ExpMin= 2.36D-02 ExpMax= 3.40D+04 ExpMxC= 3.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
||
|
Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
|
||
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
|
||
|
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
||
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
||
|
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
|
||
|
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
|
||
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||
|
Petite list used in FoFCou.
|
||
|
Harris En= -79.5509891130650
|
||
|
JPrj=0 DoOrth=F DoCkMO=F.
|
||
|
Initial guess orbital symmetries:
|
||
|
Occupied (A1G) (A2U) (A1G) (A2U) (EU) (EU) (A1G) (EG) (EG)
|
||
|
Virtual (A1G) (A2U) (EU) (EU) (EG) (EG) (A1G) (A2U) (EG)
|
||
|
(EG) (EU) (EU) (A1G) (A2U) (EU) (EU) (EG) (EG)
|
||
|
(A2U) (A1G) (EU) (EU) (EG) (EG) (A2U) (A1U) (A1G)
|
||
|
(EU) (EU) (EU) (EU) (A2U) (EG) (EG) (A2U) (A1G)
|
||
|
(EG) (EG) (A2G) (EG) (EG) (A1G) (EG) (EG) (EU)
|
||
|
(EU) (A2U) (EU) (EU) (A1G) (EU) (EU) (EG) (EG)
|
||
|
(A1G) (A2U) (EU) (EU) (A1U) (EU) (EU) (A2U) (EG)
|
||
|
(EG) (A2U) (EG) (EG) (A1G) (A2G) (EG) (EG) (A1G)
|
||
|
(EU) (EU) (A1U) (EU) (EU) (A2U) (EG) (EG) (EU)
|
||
|
(EU) (A2U) (A1G) (EG) (EG) (EU) (EU) (EG) (EG)
|
||
|
(A1G) (EU) (EU) (A2G) (EG) (EG) (A1G) (A2U) (EG)
|
||
|
(EG) (A1U) (EU) (EU) (A2U) (EG) (EG) (A1G) (A2U)
|
||
|
(EU) (EU) (A2G) (A2U) (A1G) (EG) (EG) (EU) (EU)
|
||
|
(A1U) (EG) (EG) (A1G) (EU) (EU) (A2U) (EU) (EU)
|
||
|
(A2G) (EG) (EG) (A1G) (EU) (EU) (EG) (EG) (A2U)
|
||
|
(EG) (EG) (EU) (EU) (A1G) (EU) (EU) (A1G) (A2U)
|
||
|
(EU) (EU) (EG) (EG) (A1U) (A2G) (EU) (EU) (EG)
|
||
|
(EG) (A2U) (EG) (EG) (EU) (EU) (A1U) (A1G) (EG)
|
||
|
(EG) (EG) (EG) (A2G) (A1U) (A1G) (A2U) (EU) (EU)
|
||
|
(A2U) (EU) (EU) (A1G) (A2U) (EG) (EG) (EU) (EU)
|
||
|
(A1G) (A2G) (A2U) (A1U) (EU) (EU) (EG) (EG) (A1G)
|
||
|
(EG) (EG) (EU) (EU) (EG) (EG) (A2U) (EG) (EG)
|
||
|
(EU) (EU) (A2G) (A2U) (EG) (EG) (A1G) (EU) (EU)
|
||
|
(A1U) (A2G) (EG) (EG) (A1G) (EU) (EU) (EG) (EG)
|
||
|
(A1G) (EU) (EU) (A2U) (A1G) (EG) (EG) (A2U) (EU)
|
||
|
(EU) (A2U) (EG) (EG) (EU) (EU) (A1U) (EG) (EG)
|
||
|
(EU) (EU) (A2G) (A1G) (A1U) (A2U) (EU) (EU) (EG)
|
||
|
(EG) (A2U) (EU) (EU) (A2U) (EG) (EG) (A1G) (A1G)
|
||
|
(EG) (EG) (EU) (EU) (A1G) (EU) (EU) (EG) (EG)
|
||
|
(A2U) (EG) (EG) (EU) (EU) (A2G) (EU) (EU) (EG)
|
||
|
(EG) (A1G) (A2U) (A1U) (EG) (EG) (A1G) (A2U) (EU)
|
||
|
(EU) (A2G) (EG) (EG) (EU) (EU) (A2U) (A1U) (EG)
|
||
|
(EG) (A2G) (EU) (EU) (A1G) (A1G) (EG) (EG) (A2U)
|
||
|
(EU) (EU) (EG) (EG) (A1G) (A1U) (EU) (EU) (A2U)
|
||
|
(A1U) (A2G) (EG) (EG) (EU) (EU) (EG) (EG) (A2G)
|
||
|
(A2U) (EU) (EU) (A1G) (EU) (EU) (EG) (EG) (A1U)
|
||
|
(A1G) (A1G) (EU) (EU) (EG) (EG) (EG) (EG) (EU)
|
||
|
(EU) (A2U) (A2U) (EU) (EU) (A1G) (EG) (EG) (A2G)
|
||
|
(EU) (EU) (A2U) (EG) (EG) (A1G) (EU) (EU) (A2U)
|
||
|
(EG) (EG) (EU) (EU) (EG) (EG) (A2U) (A1G) (EU)
|
||
|
(EU) (EG) (EG) (A1U) (EG) (EG) (A2G) (EU) (EU)
|
||
|
(A1G) (A1U) (A2U) (EG) (EG) (EU) (EU) (A2U) (A1G)
|
||
|
(EG) (EG) (EU) (EU) (A1G) (A2G) (EU) (EU) (EG)
|
||
|
(EG) (A2U) (A1G) (EG) (EG) (A1U) (EU) (EU) (EU)
|
||
|
(EU) (EG) (EG) (A2G) (A2U) (EU) (EU) (EG) (EG)
|
||
|
(A2U) (A1G) (EG) (EG) (A1G) (A2U) (EU) (EU) (EG)
|
||
|
(EG) (A1U) (EU) (EU) (A2G) (EG) (EG) (EU) (EU)
|
||
|
(A1G) (A2U) (A2U) (A1G)
|
||
|
The electronic state of the initial guess is 1-A1G.
|
||
|
Leave Link 401 at Fri Apr 5 20:30:57 2019, MaxMem= 33554432 cpu: 1.7
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
|
||
|
Restricted open shell SCF:
|
||
|
Using DIIS extrapolation, IDIIS= 1040.
|
||
|
Integral symmetry usage will be decided dynamically.
|
||
|
IVT= 903090 IEndB= 903090 NGot= 33554432 MDV= 32960123
|
||
|
LenX= 32960123 LenY= 32667983
|
||
|
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.
|
||
|
Fock matrices will be formed incrementally for 20 cycles.
|
||
|
|
||
|
Cycle 1 Pass 0 IDiag 1:
|
||
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
||
|
IRaf= 990000000 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.
|
||
|
E= -79.0615769628249
|
||
|
DIIS: error= 4.37D-02 at cycle 1 NSaved= 1.
|
||
|
NSaved= 1 IEnMin= 1 EnMin= -79.0615769628249 IErMin= 1 ErrMin= 4.37D-02
|
||
|
ErrMax= 4.37D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.86D-01 BMatP= 2.86D-01
|
||
|
IDIUse=3 WtCom= 5.63D-01 WtEn= 4.37D-01
|
||
|
Coeff-Com: 0.100D+01
|
||
|
Coeff-En: 0.100D+01
|
||
|
Coeff: 0.100D+01
|
||
|
Gap= 0.486 Goal= None Shift= 0.000
|
||
|
GapD= 0.486 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
|
||
|
RMSDP=8.51D-04 MaxDP=4.81D-02 OVMax= 1.44D-01
|
||
|
|
||
|
Cycle 2 Pass 0 IDiag 1:
|
||
|
RMSU= 7.82D-04 CP: 8.81D-01
|
||
|
E= -79.2256909727953 Delta-E= -0.164114009970 Rises=F Damp=F
|
||
|
DIIS: error= 2.63D-02 at cycle 2 NSaved= 2.
|
||
|
NSaved= 2 IEnMin= 2 EnMin= -79.2256909727953 IErMin= 2 ErrMin= 2.63D-02
|
||
|
ErrMax= 2.63D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.15D-02 BMatP= 2.86D-01
|
||
|
IDIUse=3 WtCom= 7.37D-01 WtEn= 2.63D-01
|
||
|
Coeff-Com: 0.228D+00 0.772D+00
|
||
|
Coeff-En: 0.000D+00 0.100D+01
|
||
|
Coeff: 0.168D+00 0.832D+00
|
||
|
Gap= 0.534 Goal= None Shift= 0.000
|
||
|
RMSDP=2.86D-04 MaxDP=1.74D-02 DE=-1.64D-01 OVMax= 6.82D-02
|
||
|
|
||
|
Cycle 3 Pass 0 IDiag 1:
|
||
|
RMSU= 2.41D-04 CP: 9.12D-01 8.39D-01
|
||
|
E= -79.2625522652891 Delta-E= -0.036861292494 Rises=F Damp=F
|
||
|
DIIS: error= 5.12D-03 at cycle 3 NSaved= 3.
|
||
|
NSaved= 3 IEnMin= 3 EnMin= -79.2625522652891 IErMin= 3 ErrMin= 5.12D-03
|
||
|
ErrMax= 5.12D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-03 BMatP= 4.15D-02
|
||
|
IDIUse=3 WtCom= 9.49D-01 WtEn= 5.12D-02
|
||
|
Coeff-Com: -0.277D-01 0.143D+00 0.885D+00
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: -0.263D-01 0.135D+00 0.891D+00
|
||
|
Gap= 0.514 Goal= None Shift= 0.000
|
||
|
RMSDP=6.32D-05 MaxDP=3.50D-03 DE=-3.69D-02 OVMax= 1.31D-02
|
||
|
|
||
|
Cycle 4 Pass 0 IDiag 1:
|
||
|
RMSU= 2.89D-05 CP: 9.05D-01 8.96D-01 8.84D-01
|
||
|
E= -79.2648435549553 Delta-E= -0.002291289666 Rises=F Damp=F
|
||
|
DIIS: error= 7.33D-04 at cycle 4 NSaved= 4.
|
||
|
NSaved= 4 IEnMin= 4 EnMin= -79.2648435549553 IErMin= 4 ErrMin= 7.33D-04
|
||
|
ErrMax= 7.33D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-05 BMatP= 2.26D-03
|
||
|
IDIUse=3 WtCom= 9.93D-01 WtEn= 7.33D-03
|
||
|
Coeff-Com: 0.127D-02-0.322D-01-0.112D+00 0.114D+01
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: 0.126D-02-0.320D-01-0.111D+00 0.114D+01
|
||
|
Gap= 0.514 Goal= None Shift= 0.000
|
||
|
RMSDP=1.25D-05 MaxDP=6.26D-04 DE=-2.29D-03 OVMax= 3.63D-03
|
||
|
|
||
|
Cycle 5 Pass 0 IDiag 1:
|
||
|
RMSU= 4.91D-06 CP: 9.05D-01 9.00D-01 8.86D-01 1.38D+00
|
||
|
E= -79.2648938057630 Delta-E= -0.000050250808 Rises=F Damp=F
|
||
|
DIIS: error= 1.75D-04 at cycle 5 NSaved= 5.
|
||
|
NSaved= 5 IEnMin= 5 EnMin= -79.2648938057630 IErMin= 5 ErrMin= 1.75D-04
|
||
|
ErrMax= 1.75D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-06 BMatP= 2.12D-05
|
||
|
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.75D-03
|
||
|
Coeff-Com: 0.142D-02-0.538D-02-0.375D-01-0.177D+00 0.122D+01
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: 0.141D-02-0.537D-02-0.375D-01-0.177D+00 0.122D+01
|
||
|
Gap= 0.515 Goal= None Shift= 0.000
|
||
|
RMSDP=4.77D-06 MaxDP=2.36D-04 DE=-5.03D-05 OVMax= 1.12D-03
|
||
|
|
||
|
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
|
||
|
Cycle 6 Pass 1 IDiag 1:
|
||
|
E= -79.2648974464584 Delta-E= -0.000003640695 Rises=F Damp=F
|
||
|
DIIS: error= 1.61D-05 at cycle 1 NSaved= 1.
|
||
|
NSaved= 1 IEnMin= 1 EnMin= -79.2648974464584 IErMin= 1 ErrMin= 1.61D-05
|
||
|
ErrMax= 1.61D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.57D-09 BMatP= 9.57D-09
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.100D+01
|
||
|
Coeff: 0.100D+01
|
||
|
Gap= 0.515 Goal= None Shift= 0.000
|
||
|
RMSDP=4.77D-06 MaxDP=2.36D-04 DE=-3.64D-06 OVMax= 6.54D-05
|
||
|
|
||
|
Cycle 7 Pass 1 IDiag 1:
|
||
|
RMSU= 2.95D-07 CP: 1.00D+00
|
||
|
E= -79.2648974674965 Delta-E= -0.000000021038 Rises=F Damp=F
|
||
|
DIIS: error= 4.48D-06 at cycle 2 NSaved= 2.
|
||
|
NSaved= 2 IEnMin= 2 EnMin= -79.2648974674965 IErMin= 2 ErrMin= 4.48D-06
|
||
|
ErrMax= 4.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-09 BMatP= 9.57D-09
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.101D+00 0.110D+01
|
||
|
Coeff: -0.101D+00 0.110D+01
|
||
|
Gap= 0.515 Goal= None Shift= 0.000
|
||
|
RMSDP=1.11D-07 MaxDP=8.58D-06 DE=-2.10D-08 OVMax= 1.88D-05
|
||
|
|
||
|
Cycle 8 Pass 1 IDiag 1:
|
||
|
RMSU= 5.68D-08 CP: 1.00D+00 1.32D+00
|
||
|
E= -79.2648974702771 Delta-E= -0.000000002781 Rises=F Damp=F
|
||
|
DIIS: error= 2.57D-06 at cycle 3 NSaved= 3.
|
||
|
NSaved= 3 IEnMin= 3 EnMin= -79.2648974702771 IErMin= 3 ErrMin= 2.57D-06
|
||
|
ErrMax= 2.57D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-10 BMatP= 1.11D-09
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.153D+00 0.204D+00 0.949D+00
|
||
|
Coeff: -0.153D+00 0.204D+00 0.949D+00
|
||
|
Gap= 0.515 Goal= None Shift= 0.000
|
||
|
RMSDP=3.87D-08 MaxDP=3.83D-06 DE=-2.78D-09 OVMax= 1.05D-05
|
||
|
|
||
|
Cycle 9 Pass 1 IDiag 1:
|
||
|
RMSU= 1.37D-08 CP: 1.00D+00 1.45D+00 1.04D+00
|
||
|
E= -79.2648974706495 Delta-E= -0.000000000372 Rises=F Damp=F
|
||
|
DIIS: error= 2.16D-07 at cycle 4 NSaved= 4.
|
||
|
NSaved= 4 IEnMin= 4 EnMin= -79.2648974706495 IErMin= 4 ErrMin= 2.16D-07
|
||
|
ErrMax= 2.16D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.57D-12 BMatP= 2.13D-10
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.385D-01-0.772D-01-0.216D+00 0.125D+01
|
||
|
Coeff: 0.385D-01-0.772D-01-0.216D+00 0.125D+01
|
||
|
Gap= 0.515 Goal= None Shift= 0.000
|
||
|
RMSDP=4.70D-09 MaxDP=2.43D-07 DE=-3.72D-10 OVMax= 1.01D-06
|
||
|
|
||
|
SCF Done: E(ROHF) = -79.2648974706 A.U. after 9 cycles
|
||
|
NFock= 9 Conv=0.47D-08 -V/T= 2.0015
|
||
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
||
|
<L.S>= 0.000000000000E+00
|
||
|
KE= 7.914870197142D+01 PE=-2.680607357460D+02 EE= 6.750491220092D+01
|
||
|
Annihilation of the first spin contaminant:
|
||
|
S**2 before annihilation 0.0000, after 0.0000
|
||
|
Leave Link 502 at Fri Apr 5 20:36:39 2019, MaxMem= 33554432 cpu: 339.2
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
||
|
Windowed orbitals will be sorted by symmetry type.
|
||
|
GenMOA: NOpAll= 12 NOp2=4 NOpUse= 12 JSym2X=1
|
||
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
||
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
||
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
||
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
||
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
||
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||
|
Petite list used in FoFCou.
|
||
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
||
|
Range of M.O.s used for correlation: 1 436
|
||
|
NBasis= 436 NAE= 9 NBE= 9 NFC= 0 NFV= 0
|
||
|
NROrb= 436 NOA= 9 NOB= 9 NVA= 427 NVB= 427
|
||
|
|
||
|
**** Warning!!: The largest alpha MO coefficient is 0.96786678D+02
|
||
|
|
||
|
|
||
|
**** Warning!!: The largest beta MO coefficient is 0.96786678D+02
|
||
|
|
||
|
Singles contribution to E2= -0.3855515989D-13
|
||
|
Leave Link 801 at Fri Apr 5 20:37:17 2019, MaxMem= 33554432 cpu: 38.2
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
||
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
||
|
Semi-Direct transformation.
|
||
|
ModeAB= 4 MOrb= 9 LenV= 28203611
|
||
|
LASXX= 92095653 LTotXX= 92095653 LenRXX= 184904631
|
||
|
LTotAB= 92808978 MaxLAS= 200775384 LenRXY= 0
|
||
|
NonZer= 277000284 LenScr= 421003264 LnRSAI= 200775384
|
||
|
LnScr1= 306380800 LExtra= 0 Total= 1113064079
|
||
|
MaxDsk= -1 SrtSym= T ITran= 4
|
||
|
DoSDTr: NPSUse= 1
|
||
|
JobTyp=1 Pass 1: I= 1 to 9.
|
||
|
Complete sort for first half transformation.
|
||
|
First half transformation complete.
|
||
|
Complete sort for second half transformation.
|
||
|
Second half transformation complete.
|
||
|
ModeAB= 4 MOrb= 9 LenV= 28203611
|
||
|
LASXX= 92095653 LTotXX= 92095653 LenRXX= 181097931
|
||
|
LTotAB= 89002278 MaxLAS= 200775384 LenRXY= 0
|
||
|
NonZer= 273193584 LenScr= 414515200 LnRSAI= 200775384
|
||
|
LnScr1= 306380800 LExtra= 0 Total= 1102769315
|
||
|
MaxDsk= -1 SrtSym= T ITran= 4
|
||
|
DoSDTr: NPSUse= 1
|
||
|
JobTyp=2 Pass 1: I= 1 to 9.
|
||
|
Complete sort for first half transformation.
|
||
|
First half transformation complete.
|