587 lines
33 KiB
Plaintext
587 lines
33 KiB
Plaintext
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Entering Gaussian System, Link 0=g09
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Input=H.inp
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Output=H.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42970/Gau-13493.inp" -scrdir="/mnt/beegfs/tmpdir/42970/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 13494.
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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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4-Apr-2019
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******************************************
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-----------------------------------------
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#p ROCCSD(T) 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=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 Thu Apr 4 10:12:16 2019, MaxMem= 0 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
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--
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G2
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--
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Symbolic Z-matrix:
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Charge = 0 Multiplicity = 2
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H
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NAtoms= 1 NQM= 1 NQMF= 0 NMMI= 0 NMMIF= 0
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NMic= 0 NMicF= 0.
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Isotopes and Nuclear Properties:
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(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
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in nuclear magnetons)
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Atom 1
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IAtWgt= 1
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AtmWgt= 1.0078250
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NucSpn= 1
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AtZEff= 0.0000000
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NQMom= 0.0000000
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NMagM= 2.7928460
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AtZNuc= 1.0000000
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Leave Link 101 at Thu Apr 4 10:12:16 2019, MaxMem= 33554432 cpu: 0.2
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
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Input orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 1 0 0.000000 0.000000 0.000000
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---------------------------------------------------------------------
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Stoichiometry H(2)
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Framework group OH[O(H)]
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Deg. of freedom 0
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Full point group OH NOp 48
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Largest Abelian subgroup D2H NOp 8
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Largest concise Abelian subgroup C1 NOp 1
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Standard orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 1 0 0.000000 0.000000 0.000000
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---------------------------------------------------------------------
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Leave Link 202 at Thu Apr 4 10:12:16 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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AO basis set (Overlap normalization):
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Atom H1 Shell 1 S 3 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
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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 H1 Shell 2 S 1 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
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0.7977000000D+00 0.1000000000D+01
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Atom H1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
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0.2581000000D+00 0.1000000000D+01
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Atom H1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000
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0.8989000000D-01 0.1000000000D+01
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Atom H1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000
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0.2363000000D-01 0.1000000000D+01
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Atom H1 Shell 6 P 1 bf 6 - 8 0.000000000000 0.000000000000 0.000000000000
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0.2292000000D+01 0.1000000000D+01
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Atom H1 Shell 7 P 1 bf 9 - 11 0.000000000000 0.000000000000 0.000000000000
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0.8380000000D+00 0.1000000000D+01
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Atom H1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.000000000000
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0.2920000000D+00 0.1000000000D+01
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Atom H1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.000000000000
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0.8480000000D-01 0.1000000000D+01
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Atom H1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.000000000000
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0.2062000000D+01 0.1000000000D+01
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Atom H1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.000000000000
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0.6620000000D+00 0.1000000000D+01
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Atom H1 Shell 12 D 1 bf 28 - 32 0.000000000000 0.000000000000 0.000000000000
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0.1900000000D+00 0.1000000000D+01
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Atom H1 Shell 13 F 1 bf 33 - 39 0.000000000000 0.000000000000 0.000000000000
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0.1397000000D+01 0.1000000000D+01
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Atom H1 Shell 14 F 1 bf 40 - 46 0.000000000000 0.000000000000 0.000000000000
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0.3600000000D+00 0.1000000000D+01
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There are 14 symmetry adapted cartesian basis functions of AG symmetry.
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There are 3 symmetry adapted cartesian basis functions of B1G symmetry.
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There are 3 symmetry adapted cartesian basis functions of B2G symmetry.
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There are 3 symmetry adapted cartesian basis functions of B3G symmetry.
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There are 2 symmetry adapted cartesian basis functions of AU symmetry.
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There are 10 symmetry adapted cartesian basis functions of B1U symmetry.
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There are 10 symmetry adapted cartesian basis functions of B2U symmetry.
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There are 10 symmetry adapted cartesian basis functions of B3U symmetry.
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There are 11 symmetry adapted basis functions of AG symmetry.
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There are 3 symmetry adapted basis functions of B1G symmetry.
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There are 3 symmetry adapted basis functions of B2G symmetry.
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There are 3 symmetry adapted basis functions of B3G symmetry.
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There are 2 symmetry adapted basis functions of AU symmetry.
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There are 8 symmetry adapted basis functions of B1U symmetry.
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There are 8 symmetry adapted basis functions of B2U symmetry.
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There are 8 symmetry adapted basis functions of B3U symmetry.
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46 basis functions, 57 primitive gaussians, 55 cartesian basis functions
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1 alpha electrons 0 beta electrons
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nuclear repulsion energy 0.0000000000 Hartrees.
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IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
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ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
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IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
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NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
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Integral buffers will be 131072 words long.
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Raffenetti 2 integral format.
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Two-electron integral symmetry is turned on.
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Leave Link 301 at Thu Apr 4 10:12:17 2019, MaxMem= 33554432 cpu: 0.2
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
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NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
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NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
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One-electron integrals computed using PRISM.
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NBasis= 46 RedAO= T EigKep= 9.12D-02 NBF= 11 3 3 3 2 8 8 8
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NBsUse= 46 1.00D-06 EigRej= -1.00D+00 NBFU= 11 3 3 3 2 8 8 8
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Leave Link 302 at Thu Apr 4 10:12:18 2019, MaxMem= 33554432 cpu: 0.3
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
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DipDrv: MaxL=1.
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Leave Link 303 at Thu Apr 4 10:12:18 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 2.36D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
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Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
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HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
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ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
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FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
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NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
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wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
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NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
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Petite list used in FoFCou.
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Harris En=-0.462739098644395
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JPrj=0 DoOrth=F DoCkMO=F.
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Initial guess orbital symmetries:
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Occupied (A1G)
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Virtual (A1G) (T1U) (T1U) (T1U) (A1G) (T2G) (T2G) (T2G)
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(EG) (EG) (T1U) (T1U) (T1U) (A1G) (T2U) (T2U)
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(T2U) (A2U) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G)
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(EG) (EG) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U)
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(A2U) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U)
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(T2G) (T2G) (T2G) (EG) (EG)
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The electronic state of the initial guess is 2-A1G.
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Leave Link 401 at Thu Apr 4 10:12:19 2019, MaxMem= 33554432 cpu: 0.4
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
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Restricted open shell SCF:
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Using DIIS extrapolation, IDIIS= 1040.
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Integral symmetry usage will be decided dynamically.
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Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=2565826.
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IVT= 29033 IEndB= 29033 NGot= 33554432 MDV= 33365414
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LenX= 33365414 LenY= 33361948
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Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
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Requested convergence on MAX density matrix=1.00D-06.
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Requested convergence on energy=1.00D-06.
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No special actions if energy rises.
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FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
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NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
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wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
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NMat0= 1 NMatS0= 1081 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
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Petite list used in FoFCou.
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Cycle 1 Pass 1 IDiag 1:
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E=-0.495023258927975
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DIIS: error= 2.21D-02 at cycle 1 NSaved= 1.
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NSaved= 1 IEnMin= 1 EnMin=-0.495023258927975 IErMin= 1 ErrMin= 2.21D-02
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ErrMax= 2.21D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.48D-03 BMatP= 2.48D-03
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IDIUse=3 WtCom= 7.79D-01 WtEn= 2.21D-01
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Coeff-Com: 0.100D+01
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Coeff-En: 0.100D+01
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Coeff: 0.100D+01
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Gap= 0.202 Goal= None Shift= 0.000
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GapD= 0.202 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
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Damping current iteration by 5.00D-01
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RMSDP=2.13D-03 MaxDP=7.43D-02 OVMax= 1.34D-01
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Cycle 2 Pass 1 IDiag 1:
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E=-0.495994051581377 Delta-E= -0.000970792653 Rises=F Damp=T
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DIIS: error= 9.18D-03 at cycle 2 NSaved= 2.
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NSaved= 2 IEnMin= 2 EnMin=-0.495994051581377 IErMin= 2 ErrMin= 9.18D-03
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ErrMax= 9.18D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.78D-04 BMatP= 2.48D-03
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IDIUse=3 WtCom= 9.08D-01 WtEn= 9.18D-02
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Coeff-Com: 0.125D+00 0.875D+00
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Coeff-En: 0.377D+00 0.623D+00
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Coeff: 0.148D+00 0.852D+00
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Gap= 0.184 Goal= None Shift= 0.000
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|
|
RMSDP=2.04D-03 MaxDP=6.11D-02 DE=-9.71D-04 OVMax= 1.25D-01
|
||
|
|
|
||
|
|
Cycle 3 Pass 1 IDiag 1:
|
||
|
|
E=-0.497287429030916 Delta-E= -0.001293377450 Rises=F Damp=F
|
||
|
|
DIIS: error= 1.19D-02 at cycle 3 NSaved= 3.
|
||
|
|
NSaved= 3 IEnMin= 3 EnMin=-0.497287429030916 IErMin= 2 ErrMin= 9.18D-03
|
||
|
|
ErrMax= 1.19D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-03 BMatP= 5.78D-04
|
||
|
|
IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00
|
||
|
|
Coeff-En: 0.000D+00 0.349D+00 0.651D+00
|
||
|
|
Coeff: 0.000D+00 0.349D+00 0.651D+00
|
||
|
|
Gap= 0.190 Goal= None Shift= 0.000
|
||
|
|
RMSDP=2.05D-03 MaxDP=6.35D-02 DE=-1.29D-03 OVMax= 9.61D-02
|
||
|
|
|
||
|
|
Cycle 4 Pass 1 IDiag 1:
|
||
|
|
E=-0.499764596265861 Delta-E= -0.002477167235 Rises=F Damp=F
|
||
|
|
DIIS: error= 3.57D-03 at cycle 4 NSaved= 4.
|
||
|
|
NSaved= 4 IEnMin= 4 EnMin=-0.499764596265861 IErMin= 4 ErrMin= 3.57D-03
|
||
|
|
ErrMax= 3.57D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-04 BMatP= 5.78D-04
|
||
|
|
IDIUse=3 WtCom= 9.64D-01 WtEn= 3.57D-02
|
||
|
|
Coeff-Com: -0.239D+00 0.126D+00 0.396D+00 0.716D+00
|
||
|
|
Coeff-En: 0.000D+00 0.000D+00 0.152D+00 0.848D+00
|
||
|
|
Coeff: -0.230D+00 0.122D+00 0.388D+00 0.721D+00
|
||
|
|
Gap= 0.181 Goal= None Shift= 0.000
|
||
|
|
RMSDP=7.87D-04 MaxDP=2.42D-02 DE=-2.48D-03 OVMax= 2.33D-02
|
||
|
|
|
||
|
|
Cycle 5 Pass 1 IDiag 1:
|
||
|
|
E=-0.499926863559042 Delta-E= -0.000162267293 Rises=F Damp=F
|
||
|
|
DIIS: error= 1.17D-03 at cycle 5 NSaved= 5.
|
||
|
|
NSaved= 5 IEnMin= 5 EnMin=-0.499926863559042 IErMin= 5 ErrMin= 1.17D-03
|
||
|
|
ErrMax= 1.17D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.16D-06 BMatP= 1.02D-04
|
||
|
|
IDIUse=3 WtCom= 9.88D-01 WtEn= 1.17D-02
|
||
|
|
Coeff-Com: -0.397D-02 0.289D-01-0.101D+00-0.101D+00 0.118D+01
|
||
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.153D+00 0.847D+00
|
||
|
|
Coeff: -0.392D-02 0.285D-01-0.100D+00-0.985D-01 0.117D+01
|
||
|
|
Gap= 0.179 Goal= None Shift= 0.000
|
||
|
|
RMSDP=1.10D-04 MaxDP=3.60D-03 DE=-1.62D-04 OVMax= 6.55D-03
|
||
|
|
|
||
|
|
Cycle 6 Pass 1 IDiag 1:
|
||
|
|
E=-0.499947878827431 Delta-E= -0.000021015268 Rises=F Damp=F
|
||
|
|
DIIS: error= 1.80D-04 at cycle 6 NSaved= 6.
|
||
|
|
NSaved= 6 IEnMin= 6 EnMin=-0.499947878827431 IErMin= 6 ErrMin= 1.80D-04
|
||
|
|
ErrMax= 1.80D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-07 BMatP= 8.16D-06
|
||
|
|
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.80D-03
|
||
|
|
Coeff-Com: -0.110D-01 0.939D-02 0.373D-01 0.130D-01-0.398D+00 0.135D+01
|
||
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||
|
|
Coeff: -0.109D-01 0.937D-02 0.373D-01 0.129D-01-0.397D+00 0.135D+01
|
||
|
|
Gap= 0.179 Goal= None Shift= 0.000
|
||
|
|
RMSDP=1.47D-05 MaxDP=6.10D-04 DE=-2.10D-05 OVMax= 4.33D-04
|
||
|
|
|
||
|
|
Cycle 7 Pass 1 IDiag 1:
|
||
|
|
E=-0.499948133533102 Delta-E= -0.000000254706 Rises=F Damp=F
|
||
|
|
DIIS: error= 1.04D-04 at cycle 7 NSaved= 7.
|
||
|
|
NSaved= 7 IEnMin= 7 EnMin=-0.499948133533102 IErMin= 7 ErrMin= 1.04D-04
|
||
|
|
ErrMax= 1.04D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.10D-08 BMatP= 1.86D-07
|
||
|
|
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.04D-03
|
||
|
|
Coeff-Com: -0.107D-02 0.996D-03 0.139D-02 0.631D-02-0.847D-01-0.166D+00
|
||
|
|
Coeff-Com: 0.124D+01
|
||
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
|
||
|
|
Coeff-En: 0.100D+01
|
||
|
|
Coeff: -0.107D-02 0.995D-03 0.139D-02 0.630D-02-0.846D-01-0.165D+00
|
||
|
|
Coeff: 0.124D+01
|
||
|
|
Gap= 0.179 Goal= None Shift= 0.000
|
||
|
|
RMSDP=1.09D-05 MaxDP=3.50D-04 DE=-2.55D-07 OVMax= 6.53D-04
|
||
|
|
|
||
|
|
Cycle 8 Pass 1 IDiag 1:
|
||
|
|
E=-0.499948320380231 Delta-E= -0.000000186847 Rises=F Damp=F
|
||
|
|
DIIS: error= 8.41D-06 at cycle 8 NSaved= 8.
|
||
|
|
NSaved= 8 IEnMin= 8 EnMin=-0.499948320380231 IErMin= 8 ErrMin= 8.41D-06
|
||
|
|
ErrMax= 8.41D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.20D-10 BMatP= 7.10D-08
|
||
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
|
Coeff-Com: 0.456D-05-0.488D-05-0.150D-04-0.106D-03 0.367D-03-0.133D-01
|
||
|
|
Coeff-Com: -0.670D-01 0.108D+01
|
||
|
|
Coeff: 0.456D-05-0.488D-05-0.150D-04-0.106D-03 0.367D-03-0.133D-01
|
||
|
|
Coeff: -0.670D-01 0.108D+01
|
||
|
|
Gap= 0.179 Goal= None Shift= 0.000
|
||
|
|
RMSDP=8.74D-07 MaxDP=2.89D-05 DE=-1.87D-07 OVMax= 5.38D-05
|
||
|
|
|
||
|
|
Cycle 9 Pass 1 IDiag 1:
|
||
|
|
E=-0.499948321469066 Delta-E= -0.000000001089 Rises=F Damp=F
|
||
|
|
DIIS: error= 5.65D-08 at cycle 9 NSaved= 9.
|
||
|
|
NSaved= 9 IEnMin= 9 EnMin=-0.499948321469066 IErMin= 9 ErrMin= 5.65D-08
|
||
|
|
ErrMax= 5.65D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-14 BMatP= 4.20D-10
|
||
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
|
Coeff-Com: 0.871D-08-0.249D-07 0.120D-07 0.211D-06 0.896D-05 0.242D-03
|
||
|
|
Coeff-Com: 0.108D-02-0.130D-01 0.101D+01
|
||
|
|
Coeff: 0.871D-08-0.249D-07 0.120D-07 0.211D-06 0.896D-05 0.242D-03
|
||
|
|
Coeff: 0.108D-02-0.130D-01 0.101D+01
|
||
|
|
Gap= 0.179 Goal= None Shift= 0.000
|
||
|
|
RMSDP=6.18D-09 MaxDP=1.91D-07 DE=-1.09D-09 OVMax= 3.76D-07
|
||
|
|
|
||
|
|
SCF Done: E(ROHF) = -0.499948321469 A.U. after 9 cycles
|
||
|
|
NFock= 9 Conv=0.62D-08 -V/T= 2.0003
|
||
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
||
|
|
<L.S>= 0.000000000000E+00
|
||
|
|
KE= 4.998078701148D-01 PE=-9.997561915839D-01 EE= 0.000000000000D+00
|
||
|
|
Annihilation of the first spin contaminant:
|
||
|
|
S**2 before annihilation 0.7500, after 0.7500
|
||
|
|
Leave Link 502 at Thu Apr 4 10:12:21 2019, MaxMem= 33554432 cpu: 1.0
|
||
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
||
|
|
Windowed orbitals will be sorted by symmetry type.
|
||
|
|
GenMOA: NOpAll= 48 NOp2=8 NOpUse= 48 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>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
||
|
|
Range of M.O.s used for correlation: 1 46
|
||
|
|
NBasis= 46 NAE= 1 NBE= 0 NFC= 0 NFV= 0
|
||
|
|
NROrb= 46 NOA= 1 NOB= 0 NVA= 45 NVB= 46
|
||
|
|
*** There is no correlation energy for this system ***
|
||
|
|
Singles contribution to E2= -0.4561280817D-19
|
||
|
|
Leave Link 801 at Thu Apr 4 10:12:22 2019, MaxMem= 33554432 cpu: 0.4
|
||
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
||
|
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
||
|
|
Semi-Direct transformation.
|
||
|
|
ModeAB= 2 MOrb= 1 LenV= 33301082
|
||
|
|
LASXX= 6184 LTotXX= 6184 LenRXX= 6184
|
||
|
|
LTotAB= 6839 MaxLAS= 70840 LenRXY= 70840
|
||
|
|
NonZer= 77602 LenScr= 720896 LnRSAI= 0
|
||
|
|
LnScr1= 0 LExtra= 0 Total= 797920
|
||
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
||
|
|
DoSDTr: NPSUse= 1
|
||
|
|
JobTyp=1 Pass 1: I= 1 to 1.
|
||
|
|
(rs|ai) integrals will be sorted in core.
|
||
|
|
Complete sort for first half transformation.
|
||
|
|
First half transformation complete.
|
||
|
|
Complete sort for second half transformation.
|
||
|
|
Second half transformation complete.
|
||
|
|
Spin components of T(2) and E(2):
|
||
|
|
alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00
|
||
|
|
alpha-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00
|
||
|
|
beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00
|
||
|
|
ANorm= 0.1000000000D+01
|
||
|
|
E2 = -0.4561280817D-19 EUMP2 = -0.49994832146907D+00
|
||
|
|
Leave Link 804 at Thu Apr 4 10:12:23 2019, MaxMem= 33554432 cpu: 0.5
|
||
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
||
|
|
CIDS: MDV= 33554432.
|
||
|
|
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=2533663.
|
||
|
|
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= 1081 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||
|
|
Petite list used in FoFCou.
|
||
|
|
CCSD(T)
|
||
|
|
=======
|
||
|
|
Iterations= 50 Convergence= 0.100D-06
|
||
|
|
Iteration Nr. 1
|
||
|
|
**********************
|
||
|
|
Illegal file or unit passed to FileIO.
|
||
|
|
FileIO: IOper= 2 IFilNo(1)= 0 Len= 0 IPos= 0 Q= 140017194079664
|
||
|
|
|
||
|
|
|
||
|
|
dumping /fiocom/, unit = 1 NFiles = 85 SizExt = 4194304 WInBlk = 65536
|
||
|
|
defal = F LstWrd = 6225920 FType=2 FMxFil=10000
|
||
|
|
|
||
|
|
Number 0 0 0 5 7 15
|
||
|
|
Base 4398425 4390912 5242880 4915200 4128768 4915523
|
||
|
|
End 4456448 4392640 6225920 4915523 4128963 4921384
|
||
|
|
End1 4456448 4392640 6225920 4915523 4128963 4921384
|
||
|
|
Wr Pntr 4398425 4390912 5242880 4915200 4128768 4921384
|
||
|
|
Rd Pntr 4398769 4390912 5242880 4915523 4128963 4921384
|
||
|
|
Length 58023 1728 983040 323 195 5861
|
||
|
|
|
||
|
|
Number 16 25 30 110 201 203
|
||
|
|
Base 4128963 3997696 4980736 4063232 4915200 4128768
|
||
|
|
End 4135607 3997741 4980781 4063277 4921384 4199608
|
||
|
|
End1 4135607 4063232 5046272 4128768 4980736 4259840
|
||
|
|
Wr Pntr 4128963 3997696 4980781 4063232 4915200 4128768
|
||
|
|
Rd Pntr 4135607 3997741 4980781 4063232 4915200 4128768
|
||
|
|
Length 6644 45 45 45 6184 70840
|
||
|
|
|
||
|
|
Number 501 502 503 507 508 514
|
||
|
|
Base 458752 720896 983040 1048576 2621440 2818048
|
||
|
|
End 459752 725070 983044 1048598 2621470 2819129
|
||
|
|
End1 524288 786432 1048576 1114112 2686976 2883584
|
||
|
|
Wr Pntr 458752 720896 983040 1048576 2621440 2818048
|
||
|
|
Rd Pntr 458752 720896 983040 1048576 2621470 2818048
|
||
|
|
Length 1000 4174 4 22 30 1081
|
||
|
|
|
||
|
|
Number 515 516 517 518 520 521
|
||
|
|
Base 2752512 2686976 3014656 2949120 2424832 1638400
|
||
|
|
End 2756836 2690219 3014702 2952363 2424842 1638435
|
||
|
|
End1 2818048 2752512 3080192 3014656 2490368 1703936
|
||
|
|
Wr Pntr 2752512 2686976 3014656 2949120 2424832 1638400
|
||
|
|
Rd Pntr 2752512 2686976 3014656 2949120 2424832 1638400
|
||
|
|
Length 4324 3243 46 3243 10 35
|
||
|
|
|
||
|
|
Number 522 523 524 526 528 530
|
||
|
|
Base 3145728 3080192 3342336 3407872 3473408 3538944
|
||
|
|
End 3145820 3080284 3344452 3409988 3474489 3540025
|
||
|
|
End1 3211264 3145728 3407872 3473408 3538944 3604480
|
||
|
|
Wr Pntr 3145728 3080192 3342336 3407872 3473408 3538944
|
||
|
|
Rd Pntr 3145820 3080192 3342336 3407872 3473408 3538944
|
||
|
|
Length 92 92 2116 2116 1081 1081
|
||
|
|
|
||
|
|
Number 532 534 536 538 540 545
|
||
|
|
Base 3735552 3211264 3801088 3866624 3932160 4456448
|
||
|
|
End 3736633 3212345 3802169 3867705 3934276 4456476
|
||
|
|
End1 3801088 3276800 3866624 3932160 3997696 4521984
|
||
|
|
Wr Pntr 3735552 3211264 3801088 3866624 3932160 4456448
|
||
|
|
Rd Pntr 3735552 3211264 3802169 3867705 3932160 4456448
|
||
|
|
Length 1081 1081 1081 1081 2116 28
|
||
|
|
|
||
|
|
Number 547 548 549 551 552 559
|
||
|
|
Base 4587520 4653056 4718592 1376256 1245184 1900544
|
||
|
|
End 4587612 4657288 4720708 1376294 1245203 1900546
|
||
|
|
End1 4653056 4718592 4784128 1441792 1310720 1966080
|
||
|
|
Wr Pntr 4587520 4653056 4718592 1376256 1245184 1900544
|
||
|
|
Rd Pntr 4587612 4653056 4718592 1376256 1245184 1900544
|
||
|
|
Length 92 4232 2116 38 19 2
|
||
|
|
|
||
|
|
Number 561 562 563 564 565 569
|
||
|
|
Base 1441792 1179648 3604480 3670016 2162688 4325376
|
||
|
|
End 1441793 1185754 3604526 3670062 2163360 4325378
|
||
|
|
End1 1507328 1245184 3670016 3735552 2228224 4390912
|
||
|
|
Wr Pntr 1441792 1179648 3604480 3670016 2162688 4325376
|
||
|
|
Rd Pntr 1441792 1179648 3604480 3670016 2162688 4325376
|
||
|
|
Length 1 6106 46 46 672 2
|
||
|
|
|
||
|
|
Number 571 577 579 580 581 582
|
||
|
|
Base 4397344 2097152 1310720 1769472 1835008 2031616
|
||
|
|
End 4398425 2097204 1310728 1770280 1835888 2031754
|
||
|
|
End1 4398425 2162688 1376256 1835008 1900544 2097152
|
||
|
|
Wr Pntr 4397344 2097152 1310720 1769472 1835008 2031616
|
||
|
|
Rd Pntr 4397344 2097152 1310720 1769472 1835008 2031616
|
||
|
|
Length 1081 52 8 808 880 138
|
||
|
|
|
||
|
|
Number 583 584 598 600 603 605
|
||
|
|
Base 1966080 2228224 786432 5177344 2490368 2555904
|
||
|
|
End 1966082 2228230 786434 5178414 2490369 2555905
|
||
|
|
End1 2031616 2293760 851968 5242880 2555904 2621440
|
||
|
|
Wr Pntr 1966080 2228224 786432 5177344 2490368 2555904
|
||
|
|
Rd Pntr 1966080 2228224 786432 5177344 2490368 2555904
|
||
|
|
Length 2 6 2 1070 1 1
|
||
|
|
|
||
|
|
Number 606 607 619 634 670 674
|
||
|
|
Base 3276800 4521984 2293760 4392640 1703936 1114112
|
||
|
|
End 3276892 4522076 2293957 4397344 1704208 1114153
|
||
|
|
End1 3342336 4587520 2359296 4397344 1769472 1179648
|
||
|
|
Wr Pntr 3276800 4521984 2293760 4392640 1703936 1114112
|
||
|
|
Rd Pntr 3276800 4521984 2293760 4397344 1703936 1114112
|
||
|
|
Length 92 92 197 4704 272 41
|
||
|
|
|
||
|
|
Number 685 694 695 698 752 760
|
||
|
|
Base 2883584 4784128 2359296 1572864 4849664 4259840
|
||
|
|
End 2885700 4784220 2359355 1572870 4849674 4264072
|
||
|
|
End1 2949120 4849664 2424832 1638400 4915200 4325376
|
||
|
|
Wr Pntr 2883584 4784128 2359296 1572864 4849664 4259840
|
||
|
|
Rd Pntr 2883584 4784128 2359296 1572864 4849674 4259840
|
||
|
|
Length 2116 92 59 6 10 4232
|
||
|
|
|
||
|
|
Number 761 989 991 992 993 994
|
||
|
|
Base 1507328 524288 655360 589824 393216 65536
|
||
|
|
End 1507329 544288 661922 589833 393416 65566
|
||
|
|
End1 1572864 589824 720896 655360 458752 131072
|
||
|
|
Wr Pntr 1507328 524288 655360 589824 393216 65536
|
||
|
|
Rd Pntr 1507328 524288 655360 589824 393216 65536
|
||
|
|
Length 1 20000 6562 9 200 30
|
||
|
|
|
||
|
|
Number 995 996 997 998 999 1001
|
||
|
|
Base 327680 196608 262144 131072 851968 5046272
|
||
|
|
End 327700 196808 262236 131272 954472 5046343
|
||
|
|
End1 393216 262144 327680 196608 983040 5111808
|
||
|
|
Wr Pntr 327680 196608 262144 131272 851968 5046272
|
||
|
|
Rd Pntr 327680 196608 262144 131272 851968 5046272
|
||
|
|
Length 20 200 92 200 102504 71
|
||
|
|
|
||
|
|
Number 2999
|
||
|
|
Base 5111808
|
||
|
|
End 5111853
|
||
|
|
End1 5177344
|
||
|
|
Wr Pntr 5111853
|
||
|
|
Rd Pntr 5111853
|
||
|
|
Length 45
|
||
|
|
|
||
|
|
|
||
|
|
dumping /fiocom/, unit = 2 NFiles = 7 SizExt = 4194304 WInBlk = 65536
|
||
|
|
defal = F LstWrd = 131072 FType=2 FMxFil=10000
|
||
|
|
|
||
|
|
Number 0 508 522 536 538 634
|
||
|
|
Base 72724 65536 65766 70562 71643 65858
|
||
|
|
End 131072 65566 65858 71643 72724 70562
|
||
|
|
End1 131072 65566 65858 71643 72724 70562
|
||
|
|
Wr Pntr 72724 65536 65766 70562 71643 65858
|
||
|
|
Rd Pntr 72724 65536 65766 70562 71643 65858
|
||
|
|
Length 58348 30 92 1081 1081 4704
|
||
|
|
|
||
|
|
Number 998
|
||
|
|
Base 65566
|
||
|
|
End 65766
|
||
|
|
End1 65766
|
||
|
|
Wr Pntr 65566
|
||
|
|
Rd Pntr 65566
|
||
|
|
Length 200
|
||
|
|
|
||
|
|
|
||
|
|
dumping /fiocom/, unit = 3 NFiles = 1 SizExt = 524288 WInBlk = 65536
|
||
|
|
defal = T LstWrd = 131072 FType=2 FMxFil=10000
|
||
|
|
|
||
|
|
Number 0
|
||
|
|
Base 65536
|
||
|
|
End 131072
|
||
|
|
End1 131072
|
||
|
|
Wr Pntr 65536
|
||
|
|
Rd Pntr 65536
|
||
|
|
Length 65536
|
||
|
|
Error termination in NtrErr:
|
||
|
|
NtrErr Called from FileIO.
|