644 lines
37 KiB
Plaintext
644 lines
37 KiB
Plaintext
Entering Gaussian System, Link 0=g09
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Input=C2H2.inp
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Output=C2H2.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42440/Gau-110380.inp" -scrdir="/mnt/beegfs/tmpdir/42440/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 110381.
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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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1-Apr-2019
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******************************************
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%nproc=24
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Will use up to 24 processors via shared memory.
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%mem=100GB
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-------------------------------------
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#p ROCCSD(T) cc-pV5Z 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=3,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
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4//1;
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5/5=2,38=5/2;
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8/5=-1,6=4,9=120000,10=1/1,4;
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9/5=7,14=2/13;
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6/7=3/1;
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99/5=1,9=1/99;
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Leave Link 1 at Mon Apr 1 13:37:20 2019, MaxMem= 13421772800 cpu: 1.6
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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 CC
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X 2 1. 1 90.
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H 2 CH 3 90. 1 180. 0
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X 1 1. 2 90. 3 180. 0
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H 1 CH 5 90. 2 180. 0
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Variables:
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CC 1.19891
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CH 1.06217
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NAtoms= 4 NQM= 4 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
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IAtWgt= 12 12 1 1
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AtmWgt= 12.0000000 12.0000000 1.0078250 1.0078250
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NucSpn= 0 0 1 1
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AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000
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NQMom= 0.0000000 0.0000000 0.0000000 0.0000000
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NMagM= 0.0000000 0.0000000 2.7928460 2.7928460
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AtZNuc= 6.0000000 6.0000000 1.0000000 1.0000000
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Leave Link 101 at Mon Apr 1 13:37:20 2019, MaxMem= 13421772800 cpu: 1.8
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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 1.198909
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3 1 0 0.000000 0.000000 2.261078
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4 1 0 0.000000 0.000000 -1.062169
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---------------------------------------------------------------------
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Distance matrix (angstroms):
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1 2 3 4
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1 C 0.000000
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2 C 1.198909 0.000000
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3 H 2.261078 1.062169 0.000000
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4 H 1.062169 2.261078 3.323247 0.000000
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Stoichiometry C2H2
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Framework group D*H[C*(HC.CH)]
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Deg. of freedom 2
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Full point group D*H NOp 8
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Largest Abelian subgroup D2H NOp 8
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Largest concise Abelian subgroup C2 NOp 2
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Standard orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 6 0 0.000000 0.000000 0.599454
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2 6 0 0.000000 0.000000 -0.599454
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3 1 0 0.000000 0.000000 -1.661623
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4 1 0 0.000000 0.000000 1.661623
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---------------------------------------------------------------------
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Rotational constants (GHZ): 0.0000000 35.6164441 35.6164441
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Leave Link 202 at Mon Apr 1 13:37:20 2019, MaxMem= 13421772800 cpu: 0.3
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
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Standard basis: CC-pV5Z (5D, 7F)
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Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
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Ernie: 8 primitive shells out of 120 were deleted.
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AO basis set (Overlap normalization):
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Atom C1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 1.132804456181
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0.9677000000D+05 0.4625203266D-04
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0.1450000000D+05 0.3324069183D-03
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0.3300000000D+04 0.1767277677D-02
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0.9358000000D+03 0.7354171702D-02
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0.3062000000D+03 0.2611963959D-01
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0.1113000000D+03 0.7807287867D-01
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0.4390000000D+02 0.1959607249D+00
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0.1840000000D+02 0.3683568961D+00
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0.8054000000D+01 0.4404591813D+00
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Atom C1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 1.132804456181
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0.9358000000D+03 -0.5149307386D-04
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0.3062000000D+03 -0.1884316386D-03
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0.1113000000D+03 -0.2667334384D-02
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0.4390000000D+02 -0.1333849355D-01
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0.1840000000D+02 -0.7549891227D-01
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0.8054000000D+01 -0.2599952349D+00
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0.3637000000D+01 -0.6974918333D+00
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Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 1.132804456181
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0.1656000000D+01 0.1000000000D+01
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Atom C1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 1.132804456181
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0.6333000000D+00 0.1000000000D+01
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Atom C1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 1.132804456181
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0.2545000000D+00 0.1000000000D+01
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Atom C1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 1.132804456181
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0.1019000000D+00 0.1000000000D+01
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Atom C1 Shell 7 P 4 bf 7 - 9 0.000000000000 0.000000000000 1.132804456181
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0.1018000000D+03 0.6748259919D-02
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0.2404000000D+02 0.5283486105D-01
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0.7571000000D+01 0.2398548186D+00
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0.2732000000D+01 0.7877211236D+00
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Atom C1 Shell 8 P 1 bf 10 - 12 0.000000000000 0.000000000000 1.132804456181
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0.1085000000D+01 0.1000000000D+01
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Atom C1 Shell 9 P 1 bf 13 - 15 0.000000000000 0.000000000000 1.132804456181
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0.4496000000D+00 0.1000000000D+01
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Atom C1 Shell 10 P 1 bf 16 - 18 0.000000000000 0.000000000000 1.132804456181
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0.1876000000D+00 0.1000000000D+01
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Atom C1 Shell 11 P 1 bf 19 - 21 0.000000000000 0.000000000000 1.132804456181
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0.7606000000D-01 0.1000000000D+01
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Atom C1 Shell 12 D 1 bf 22 - 26 0.000000000000 0.000000000000 1.132804456181
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0.3134000000D+01 0.1000000000D+01
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Atom C1 Shell 13 D 1 bf 27 - 31 0.000000000000 0.000000000000 1.132804456181
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0.1233000000D+01 0.1000000000D+01
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Atom C1 Shell 14 D 1 bf 32 - 36 0.000000000000 0.000000000000 1.132804456181
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0.4850000000D+00 0.1000000000D+01
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Atom C1 Shell 15 D 1 bf 37 - 41 0.000000000000 0.000000000000 1.132804456181
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0.1910000000D+00 0.1000000000D+01
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Atom C1 Shell 16 F 1 bf 42 - 48 0.000000000000 0.000000000000 1.132804456181
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0.2006000000D+01 0.1000000000D+01
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Atom C1 Shell 17 F 1 bf 49 - 55 0.000000000000 0.000000000000 1.132804456181
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0.8380000000D+00 0.1000000000D+01
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Atom C1 Shell 18 F 1 bf 56 - 62 0.000000000000 0.000000000000 1.132804456181
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0.3500000000D+00 0.1000000000D+01
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Atom C1 Shell 19 G 1 bf 63 - 71 0.000000000000 0.000000000000 1.132804456181
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0.1753000000D+01 0.1000000000D+01
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Atom C1 Shell 20 G 1 bf 72 - 80 0.000000000000 0.000000000000 1.132804456181
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0.6780000000D+00 0.1000000000D+01
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Atom C1 Shell 21 H 1 bf 81 - 91 0.000000000000 0.000000000000 1.132804456181
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0.1259000000D+01 0.1000000000D+01
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Atom C2 Shell 22 S 9 bf 92 - 92 0.000000000000 0.000000000000 -1.132804456181
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0.9677000000D+05 0.4625203266D-04
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0.1450000000D+05 0.3324069183D-03
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0.3300000000D+04 0.1767277677D-02
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0.9358000000D+03 0.7354171702D-02
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0.3062000000D+03 0.2611963959D-01
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0.1113000000D+03 0.7807287867D-01
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0.4390000000D+02 0.1959607249D+00
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0.1840000000D+02 0.3683568961D+00
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0.8054000000D+01 0.4404591813D+00
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Atom C2 Shell 23 S 7 bf 93 - 93 0.000000000000 0.000000000000 -1.132804456181
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0.9358000000D+03 -0.5149307386D-04
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0.3062000000D+03 -0.1884316386D-03
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0.1113000000D+03 -0.2667334384D-02
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0.4390000000D+02 -0.1333849355D-01
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0.1840000000D+02 -0.7549891227D-01
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0.8054000000D+01 -0.2599952349D+00
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0.3637000000D+01 -0.6974918333D+00
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Atom C2 Shell 24 S 1 bf 94 - 94 0.000000000000 0.000000000000 -1.132804456181
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0.1656000000D+01 0.1000000000D+01
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Atom C2 Shell 25 S 1 bf 95 - 95 0.000000000000 0.000000000000 -1.132804456181
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0.6333000000D+00 0.1000000000D+01
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Atom C2 Shell 26 S 1 bf 96 - 96 0.000000000000 0.000000000000 -1.132804456181
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0.2545000000D+00 0.1000000000D+01
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Atom C2 Shell 27 S 1 bf 97 - 97 0.000000000000 0.000000000000 -1.132804456181
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0.1019000000D+00 0.1000000000D+01
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Atom C2 Shell 28 P 4 bf 98 - 100 0.000000000000 0.000000000000 -1.132804456181
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0.1018000000D+03 0.6748259919D-02
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0.2404000000D+02 0.5283486105D-01
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0.7571000000D+01 0.2398548186D+00
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0.2732000000D+01 0.7877211236D+00
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Atom C2 Shell 29 P 1 bf 101 - 103 0.000000000000 0.000000000000 -1.132804456181
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0.1085000000D+01 0.1000000000D+01
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Atom C2 Shell 30 P 1 bf 104 - 106 0.000000000000 0.000000000000 -1.132804456181
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0.4496000000D+00 0.1000000000D+01
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Atom C2 Shell 31 P 1 bf 107 - 109 0.000000000000 0.000000000000 -1.132804456181
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0.1876000000D+00 0.1000000000D+01
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Atom C2 Shell 32 P 1 bf 110 - 112 0.000000000000 0.000000000000 -1.132804456181
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0.7606000000D-01 0.1000000000D+01
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Atom C2 Shell 33 D 1 bf 113 - 117 0.000000000000 0.000000000000 -1.132804456181
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0.3134000000D+01 0.1000000000D+01
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Atom C2 Shell 34 D 1 bf 118 - 122 0.000000000000 0.000000000000 -1.132804456181
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0.1233000000D+01 0.1000000000D+01
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Atom C2 Shell 35 D 1 bf 123 - 127 0.000000000000 0.000000000000 -1.132804456181
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0.4850000000D+00 0.1000000000D+01
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Atom C2 Shell 36 D 1 bf 128 - 132 0.000000000000 0.000000000000 -1.132804456181
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0.1910000000D+00 0.1000000000D+01
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Atom C2 Shell 37 F 1 bf 133 - 139 0.000000000000 0.000000000000 -1.132804456181
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0.2006000000D+01 0.1000000000D+01
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Atom C2 Shell 38 F 1 bf 140 - 146 0.000000000000 0.000000000000 -1.132804456181
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0.8380000000D+00 0.1000000000D+01
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Atom C2 Shell 39 F 1 bf 147 - 153 0.000000000000 0.000000000000 -1.132804456181
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0.3500000000D+00 0.1000000000D+01
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Atom C2 Shell 40 G 1 bf 154 - 162 0.000000000000 0.000000000000 -1.132804456181
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0.1753000000D+01 0.1000000000D+01
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Atom C2 Shell 41 G 1 bf 163 - 171 0.000000000000 0.000000000000 -1.132804456181
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0.6780000000D+00 0.1000000000D+01
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Atom C2 Shell 42 H 1 bf 172 - 182 0.000000000000 0.000000000000 -1.132804456181
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0.1259000000D+01 0.1000000000D+01
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Atom H3 Shell 43 S 4 bf 183 - 183 0.000000000000 0.000000000000 -3.140013105303
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0.4020000000D+03 0.5088104278D-02
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0.6024000000D+02 0.3948295972D-01
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0.1373000000D+02 0.2042718854D+00
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0.3905000000D+01 0.8184370745D+00
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Atom H3 Shell 44 S 1 bf 184 - 184 0.000000000000 0.000000000000 -3.140013105303
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0.1283000000D+01 0.1000000000D+01
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Atom H3 Shell 45 S 1 bf 185 - 185 0.000000000000 0.000000000000 -3.140013105303
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0.4655000000D+00 0.1000000000D+01
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Atom H3 Shell 46 S 1 bf 186 - 186 0.000000000000 0.000000000000 -3.140013105303
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0.1811000000D+00 0.1000000000D+01
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Atom H3 Shell 47 S 1 bf 187 - 187 0.000000000000 0.000000000000 -3.140013105303
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0.7279000000D-01 0.1000000000D+01
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Atom H3 Shell 48 P 1 bf 188 - 190 0.000000000000 0.000000000000 -3.140013105303
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0.4516000000D+01 0.1000000000D+01
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Atom H3 Shell 49 P 1 bf 191 - 193 0.000000000000 0.000000000000 -3.140013105303
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0.1712000000D+01 0.1000000000D+01
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Atom H3 Shell 50 P 1 bf 194 - 196 0.000000000000 0.000000000000 -3.140013105303
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0.6490000000D+00 0.1000000000D+01
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Atom H3 Shell 51 P 1 bf 197 - 199 0.000000000000 0.000000000000 -3.140013105303
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0.2460000000D+00 0.1000000000D+01
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Atom H3 Shell 52 D 1 bf 200 - 204 0.000000000000 0.000000000000 -3.140013105303
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0.2950000000D+01 0.1000000000D+01
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Atom H3 Shell 53 D 1 bf 205 - 209 0.000000000000 0.000000000000 -3.140013105303
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0.1206000000D+01 0.1000000000D+01
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Atom H3 Shell 54 D 1 bf 210 - 214 0.000000000000 0.000000000000 -3.140013105303
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0.4930000000D+00 0.1000000000D+01
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Atom H3 Shell 55 F 1 bf 215 - 221 0.000000000000 0.000000000000 -3.140013105303
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0.2506000000D+01 0.1000000000D+01
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Atom H3 Shell 56 F 1 bf 222 - 228 0.000000000000 0.000000000000 -3.140013105303
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0.8750000000D+00 0.1000000000D+01
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Atom H3 Shell 57 G 1 bf 229 - 237 0.000000000000 0.000000000000 -3.140013105303
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0.2358000000D+01 0.1000000000D+01
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Atom H4 Shell 58 S 4 bf 238 - 238 0.000000000000 0.000000000000 3.140013105303
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0.4020000000D+03 0.5088104278D-02
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0.6024000000D+02 0.3948295972D-01
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0.1373000000D+02 0.2042718854D+00
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0.3905000000D+01 0.8184370745D+00
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Atom H4 Shell 59 S 1 bf 239 - 239 0.000000000000 0.000000000000 3.140013105303
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0.1283000000D+01 0.1000000000D+01
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Atom H4 Shell 60 S 1 bf 240 - 240 0.000000000000 0.000000000000 3.140013105303
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0.4655000000D+00 0.1000000000D+01
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Atom H4 Shell 61 S 1 bf 241 - 241 0.000000000000 0.000000000000 3.140013105303
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0.1811000000D+00 0.1000000000D+01
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Atom H4 Shell 62 S 1 bf 242 - 242 0.000000000000 0.000000000000 3.140013105303
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0.7279000000D-01 0.1000000000D+01
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Atom H4 Shell 63 P 1 bf 243 - 245 0.000000000000 0.000000000000 3.140013105303
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0.4516000000D+01 0.1000000000D+01
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Atom H4 Shell 64 P 1 bf 246 - 248 0.000000000000 0.000000000000 3.140013105303
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0.1712000000D+01 0.1000000000D+01
|
|
Atom H4 Shell 65 P 1 bf 249 - 251 0.000000000000 0.000000000000 3.140013105303
|
|
0.6490000000D+00 0.1000000000D+01
|
|
Atom H4 Shell 66 P 1 bf 252 - 254 0.000000000000 0.000000000000 3.140013105303
|
|
0.2460000000D+00 0.1000000000D+01
|
|
Atom H4 Shell 67 D 1 bf 255 - 259 0.000000000000 0.000000000000 3.140013105303
|
|
0.2950000000D+01 0.1000000000D+01
|
|
Atom H4 Shell 68 D 1 bf 260 - 264 0.000000000000 0.000000000000 3.140013105303
|
|
0.1206000000D+01 0.1000000000D+01
|
|
Atom H4 Shell 69 D 1 bf 265 - 269 0.000000000000 0.000000000000 3.140013105303
|
|
0.4930000000D+00 0.1000000000D+01
|
|
Atom H4 Shell 70 F 1 bf 270 - 276 0.000000000000 0.000000000000 3.140013105303
|
|
0.2506000000D+01 0.1000000000D+01
|
|
Atom H4 Shell 71 F 1 bf 277 - 283 0.000000000000 0.000000000000 3.140013105303
|
|
0.8750000000D+00 0.1000000000D+01
|
|
Atom H4 Shell 72 G 1 bf 284 - 292 0.000000000000 0.000000000000 3.140013105303
|
|
0.2358000000D+01 0.1000000000D+01
|
|
There are 80 symmetry adapted cartesian basis functions of AG symmetry.
|
|
There are 24 symmetry adapted cartesian basis functions of B1G symmetry.
|
|
There are 46 symmetry adapted cartesian basis functions of B2G symmetry.
|
|
There are 46 symmetry adapted cartesian basis functions of B3G symmetry.
|
|
There are 24 symmetry adapted cartesian basis functions of AU symmetry.
|
|
There are 80 symmetry adapted cartesian basis functions of B1U symmetry.
|
|
There are 46 symmetry adapted cartesian basis functions of B2U symmetry.
|
|
There are 46 symmetry adapted cartesian basis functions of B3U symmetry.
|
|
There are 56 symmetry adapted basis functions of AG symmetry.
|
|
There are 20 symmetry adapted basis functions of B1G symmetry.
|
|
There are 35 symmetry adapted basis functions of B2G symmetry.
|
|
There are 35 symmetry adapted basis functions of B3G symmetry.
|
|
There are 20 symmetry adapted basis functions of AU symmetry.
|
|
There are 56 symmetry adapted basis functions of B1U symmetry.
|
|
There are 35 symmetry adapted basis functions of B2U symmetry.
|
|
There are 35 symmetry adapted basis functions of B3U symmetry.
|
|
292 basis functions, 444 primitive gaussians, 392 cartesian basis functions
|
|
7 alpha electrons 7 beta electrons
|
|
nuclear repulsion energy 24.8359060173 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= 4 NActive= 4 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 Mon Apr 1 13:37:20 2019, MaxMem= 13421772800 cpu: 1.0
|
|
(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= 292 RedAO= T EigKep= 9.64D-06 NBF= 56 20 35 35 20 56 35 35
|
|
NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 56 20 35 35 20 56 35 35
|
|
Leave Link 302 at Mon Apr 1 13:37:21 2019, MaxMem= 13421772800 cpu: 11.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
|
|
DipDrv: MaxL=1.
|
|
Leave Link 303 at Mon Apr 1 13:37:21 2019, MaxMem= 13421772800 cpu: 1.8
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
|
|
ExpMin= 7.28D-02 ExpMax= 9.68D+04 ExpMxC= 3.06D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
|
|
Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
|
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
|
|
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
|
|
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
|
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
Harris En= -76.9953137212092
|
|
JPrj=0 DoOrth=F DoCkMO=F.
|
|
Initial guess orbital symmetries:
|
|
Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU)
|
|
Virtual (PIG) (PIG) (SGU) (SGG) (SGG) (PIU) (PIU) (SGU)
|
|
(PIG) (PIG) (SGU) (SGG) (DLTG) (DLTG) (SGG) (PIU)
|
|
(PIU) (SGU) (SGG) (DLTU) (DLTU) (SGU) (PIG) (PIG)
|
|
(PIU) (PIU) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG)
|
|
(SGU) (SGG) (PHIU) (PHIU) (SGU) (SGG) (DLTG) (DLTG)
|
|
(PIG) (PIG) (PIU) (PIU) (DLTG) (DLTG) (SGG) (SGU)
|
|
(PIG) (PIG) (PHIG) (PHIG) (DLTU) (DLTU) (DLTU)
|
|
(DLTU) (PIU) (PIU) (SGG) (SGU) (PIG) (PIG) (DLTG)
|
|
(DLTG) (SGU) (SGG) (PIU) (PIU) (SGU) (PIU) (PIU)
|
|
(PIG) (PIG) (DLTU) (DLTU) (SGG) (SGU) (PIG) (PIG)
|
|
(SGG) (PHIU) (PHIU) (?A) (?A) (PIG) (PIG) (PIU)
|
|
(PIU) (DLTG) (DLTG) (SGG) (?B) (?B) (PHIU) (PHIU)
|
|
(PHIG) (PHIG) (PIU) (PIU) (SGU) (SGU) (DLTU) (DLTU)
|
|
(SGG) (PHIG) (PHIG) (DLTG) (DLTG) (SGU) (PIU)
|
|
(PIU) (PHIU) (PHIU) (SGG) (DLTU) (DLTU) (DLTG)
|
|
(DLTG) (PIG) (PIG) (PIG) (PIG) (PIU) (PIU) (PHIG)
|
|
(PHIG) (SGU) (DLTG) (DLTG) (SGG) (PIG) (PIG) (DLTU)
|
|
(DLTU) (SGU) (DLTU) (DLTU) (SGG) (SGG) (DLTG)
|
|
(DLTG) (PIU) (PIU) (SGU) (PIG) (PIG) (PIU) (PIU)
|
|
(PIG) (PIG) (DLTU) (DLTU) (SGU) (SGU) (?A) (?A)
|
|
(PIU) (PIU) (SGG) (?C) (?C) (PIG) (PIG) (SGG)
|
|
(?D) (?D) (SGU) (PHIU) (PHIU) (DLTG) (DLTG) (?B)
|
|
(?B) (SGG) (PIU) (PIU) (PIG) (PIG) (DLTU) (DLTU)
|
|
(PHIG) (PHIG) (PIU) (PIU) (SGG) (SGU) (PHIU) (PHIU)
|
|
(?A) (?A) (PHIU) (PHIU) (DLTG) (DLTG) (?B) (?B)
|
|
(PHIG) (PHIG) (PIU) (PIU) (SGU) (SGG) (PIG) (PIG)
|
|
(PHIG) (PHIG) (DLTU) (DLTU) (DLTG) (DLTG) (SGU)
|
|
(SGG) (PIG) (PIG) (DLTU) (DLTU) (DLTG) (DLTG)
|
|
(PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (PHIU) (PHIU)
|
|
(?A) (?A) (?B) (?B) (PHIG) (PHIG) (DLTU) (DLTU)
|
|
(SGU) (PIU) (PIU) (SGG) (PHIU) (PHIU) (DLTG) (DLTG)
|
|
(DLTG) (DLTG) (DLTU) (DLTU) (PHIG) (PHIG) (SGU)
|
|
(PIG) (PIG) (PIU) (PIU) (DLTU) (DLTU) (PIG) (PIG)
|
|
(SGG) (PIG) (PIG) (SGG) (SGU) (DLTG) (DLTG) (PIU)
|
|
(PIU) (SGG) (DLTU) (DLTU) (SGU) (PIU) (PIU) (PIG)
|
|
(PIG) (SGU) (PIG) (PIG) (PIU) (PIU) (SGG) (SGU)
|
|
(SGG) (SGU) (SGG) (SGU)
|
|
The electronic state of the initial guess is 1-SGG.
|
|
Leave Link 401 at Mon Apr 1 13:37:21 2019, MaxMem= 13421772800 cpu: 15.1
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
|
|
Restricted open shell SCF:
|
|
Using DIIS extrapolation, IDIIS= 1040.
|
|
Integral symmetry usage will be decided dynamically.
|
|
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1030933536.
|
|
IVT= 492498 IEndB= 492498 NGot= 13421772800 MDV= 13190500489
|
|
LenX= 13190500489 LenY= 13190346384
|
|
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
|
|
Requested convergence on MAX density matrix=1.00D-06.
|
|
Requested convergence on energy=1.00D-06.
|
|
No special actions if energy rises.
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
|
|
NMat0= 1 NMatS0= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
|
|
Cycle 1 Pass 1 IDiag 1:
|
|
E= -76.7202380416025
|
|
DIIS: error= 6.59D-02 at cycle 1 NSaved= 1.
|
|
NSaved= 1 IEnMin= 1 EnMin= -76.7202380416025 IErMin= 1 ErrMin= 6.59D-02
|
|
ErrMax= 6.59D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-01 BMatP= 2.19D-01
|
|
IDIUse=3 WtCom= 3.41D-01 WtEn= 6.59D-01
|
|
Coeff-Com: 0.100D+01
|
|
Coeff-En: 0.100D+01
|
|
Coeff: 0.100D+01
|
|
Gap= 0.414 Goal= None Shift= 0.000
|
|
GapD= 0.414 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
|
|
RMSDP=1.06D-03 MaxDP=6.83D-02 OVMax= 1.52D-01
|
|
|
|
Cycle 2 Pass 1 IDiag 1:
|
|
E= -76.8402475126090 Delta-E= -0.120009471007 Rises=F Damp=F
|
|
DIIS: error= 2.35D-02 at cycle 2 NSaved= 2.
|
|
NSaved= 2 IEnMin= 2 EnMin= -76.8402475126090 IErMin= 2 ErrMin= 2.35D-02
|
|
ErrMax= 2.35D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-02 BMatP= 2.19D-01
|
|
IDIUse=3 WtCom= 7.65D-01 WtEn= 2.35D-01
|
|
Coeff-Com: 0.157D+00 0.843D+00
|
|
Coeff-En: 0.000D+00 0.100D+01
|
|
Coeff: 0.120D+00 0.880D+00
|
|
Gap= 0.540 Goal= None Shift= 0.000
|
|
RMSDP=2.01D-04 MaxDP=1.02D-02 DE=-1.20D-01 OVMax= 4.80D-02
|
|
|
|
Cycle 3 Pass 1 IDiag 1:
|
|
E= -76.8551646164828 Delta-E= -0.014917103874 Rises=F Damp=F
|
|
DIIS: error= 5.96D-03 at cycle 3 NSaved= 3.
|
|
NSaved= 3 IEnMin= 3 EnMin= -76.8551646164828 IErMin= 3 ErrMin= 5.96D-03
|
|
ErrMax= 5.96D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.88D-04 BMatP= 1.82D-02
|
|
IDIUse=3 WtCom= 9.40D-01 WtEn= 5.96D-02
|
|
Coeff-Com: -0.239D-01 0.128D+00 0.896D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.224D-01 0.121D+00 0.902D+00
|
|
Gap= 0.515 Goal= None Shift= 0.000
|
|
RMSDP=3.60D-05 MaxDP=1.09D-03 DE=-1.49D-02 OVMax= 8.35D-03
|
|
|
|
Cycle 4 Pass 1 IDiag 1:
|
|
E= -76.8558822729654 Delta-E= -0.000717656483 Rises=F Damp=F
|
|
DIIS: error= 3.07D-04 at cycle 4 NSaved= 4.
|
|
NSaved= 4 IEnMin= 4 EnMin= -76.8558822729654 IErMin= 4 ErrMin= 3.07D-04
|
|
ErrMax= 3.07D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-06 BMatP= 7.88D-04
|
|
IDIUse=3 WtCom= 9.97D-01 WtEn= 3.07D-03
|
|
Coeff-Com: 0.249D-02-0.214D-01-0.109D+00 0.113D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.248D-02-0.214D-01-0.109D+00 0.113D+01
|
|
Gap= 0.515 Goal= None Shift= 0.000
|
|
RMSDP=4.22D-06 MaxDP=1.70D-04 DE=-7.18D-04 OVMax= 6.49D-04
|
|
|
|
Cycle 5 Pass 1 IDiag 1:
|
|
E= -76.8558861200530 Delta-E= -0.000003847088 Rises=F Damp=F
|
|
DIIS: error= 5.88D-05 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -76.8558861200530 IErMin= 5 ErrMin= 5.88D-05
|
|
ErrMax= 5.88D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.96D-08 BMatP= 2.20D-06
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.575D-05 0.724D-03 0.296D-02-0.226D+00 0.122D+01
|
|
Coeff: -0.575D-05 0.724D-03 0.296D-02-0.226D+00 0.122D+01
|
|
Gap= 0.515 Goal= None Shift= 0.000
|
|
RMSDP=1.18D-06 MaxDP=3.78D-05 DE=-3.85D-06 OVMax= 1.71D-04
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
E= -76.8558862915619 Delta-E= -0.000000171509 Rises=F Damp=F
|
|
DIIS: error= 6.33D-06 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -76.8558862915619 IErMin= 6 ErrMin= 6.33D-06
|
|
ErrMax= 6.33D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.72D-10 BMatP= 7.96D-08
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.410D-04 0.332D-03 0.176D-02 0.828D-02-0.158D+00 0.115D+01
|
|
Coeff: -0.410D-04 0.332D-03 0.176D-02 0.828D-02-0.158D+00 0.115D+01
|
|
Gap= 0.515 Goal= None Shift= 0.000
|
|
RMSDP=1.95D-07 MaxDP=9.34D-06 DE=-1.72D-07 OVMax= 2.24D-05
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
E= -76.8558862936390 Delta-E= -0.000000002077 Rises=F Damp=F
|
|
DIIS: error= 1.29D-06 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -76.8558862936390 IErMin= 7 ErrMin= 1.29D-06
|
|
ErrMax= 1.29D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.51D-11 BMatP= 9.72D-10
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.458D-05-0.552D-04-0.294D-03 0.182D-02 0.111D-01-0.248D+00
|
|
Coeff-Com: 0.123D+01
|
|
Coeff: 0.458D-05-0.552D-04-0.294D-03 0.182D-02 0.111D-01-0.248D+00
|
|
Coeff: 0.123D+01
|
|
Gap= 0.515 Goal= None Shift= 0.000
|
|
RMSDP=3.67D-08 MaxDP=1.85D-06 DE=-2.08D-09 OVMax= 3.72D-06
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
E= -76.8558862936981 Delta-E= -0.000000000059 Rises=F Damp=F
|
|
DIIS: error= 1.85D-07 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -76.8558862936981 IErMin= 8 ErrMin= 1.85D-07
|
|
ErrMax= 1.85D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.69D-13 BMatP= 2.51D-11
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.963D-06 0.142D-04 0.671D-04-0.627D-03-0.207D-02 0.713D-01
|
|
Coeff-Com: -0.444D+00 0.137D+01
|
|
Coeff: -0.963D-06 0.142D-04 0.671D-04-0.627D-03-0.207D-02 0.713D-01
|
|
Coeff: -0.444D+00 0.137D+01
|
|
Gap= 0.515 Goal= None Shift= 0.000
|
|
RMSDP=4.35D-09 MaxDP=1.67D-07 DE=-5.91D-11 OVMax= 6.91D-07
|
|
|
|
SCF Done: E(ROHF) = -76.8558862937 A.U. after 8 cycles
|
|
NFock= 8 Conv=0.44D-08 -V/T= 2.0017
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 7.672633053301D+01 PE=-2.285456983874D+02 EE= 5.012757554344D+01
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 0.0000, after 0.0000
|
|
Leave Link 502 at Mon Apr 1 13:37:38 2019, MaxMem= 13421772800 cpu: 403.5
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
|
Windowed orbitals will be sorted by symmetry type.
|
|
GenMOA: NOpAll= 8 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>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
ExpMin= 7.28D-02 ExpMax= 9.68D+04 ExpMxC= 3.06D+02 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 2.12D-04
|
|
Largest core mixing into a valence orbital is 3.94D-05
|
|
Largest valence mixing into a core orbital is 2.12D-04
|
|
Largest core mixing into a valence orbital is 3.94D-05
|
|
Range of M.O.s used for correlation: 3 292
|
|
NBasis= 292 NAE= 7 NBE= 7 NFC= 2 NFV= 0
|
|
NROrb= 290 NOA= 5 NOB= 5 NVA= 285 NVB= 285
|
|
|
|
**** Warning!!: The largest alpha MO coefficient is 0.77499244D+02
|
|
|
|
|
|
**** Warning!!: The largest beta MO coefficient is 0.77499244D+02
|
|
|
|
Singles contribution to E2= -0.1902388180D-13
|
|
Leave Link 801 at Mon Apr 1 13:37:48 2019, MaxMem= 13421772800 cpu: 219.5
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2.
|
|
Semi-Direct transformation.
|
|
ModeAB= 4 MOrb= 5 LenV= 13419142010
|
|
LASXX= 7632014 LTotXX= 7632014 LenRXX= 15362419
|
|
LTotAB= 7730405 MaxLAS= 57176400 LenRXY= 0
|
|
NonZer= 22994433 LenScr= 34865152 LnRSAI= 57176400
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LnScr1= 86114304 LExtra= 0 Total= 193518275
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MaxDsk= -1 SrtSym= T ITran= 4
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DoSDTr: NPSUse= 24
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|
JobTyp=1 Pass 1: I= 1 to 5.
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|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
ModeAB= 4 MOrb= 5 LenV= 13419142010
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|
LASXX= 7632014 LTotXX= 7632014 LenRXX= 15092383
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|
LTotAB= 7460369 MaxLAS= 57176400 LenRXY= 0
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|
NonZer= 22724397 LenScr= 34734080 LnRSAI= 57176400
|
|
LnScr1= 86114304 LExtra= 0 Total= 193117167
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 24
|
|
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):
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|
alpha-alpha T2 = 0.1453894104D-01 E2= -0.3724773804D-01
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|
alpha-beta T2 = 0.9060071557D-01 E2= -0.2615227213D+00
|
|
beta-beta T2 = 0.1453894104D-01 E2= -0.3724773804D-01
|
|
ANorm= 0.1058148665D+01
|
|
E2 = -0.3360181974D+00 EUMP2 = -0.77191904491094D+02
|
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
|
E(PUHF)= -0.76855886294D+02 E(PMP2)= -0.77191904491D+02
|
|
Leave Link 804 at Mon Apr 1 13:38:18 2019, MaxMem= 13421772800 cpu: 730.3
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
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|
CIDS: MDV= 13421772800.
|
|
Frozen-core window: NFC= 2 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=1030443376.
|
|
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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|