775 lines
40 KiB
Plaintext
775 lines
40 KiB
Plaintext
Entering Gaussian System, Link 0=g09
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Input=N.inp
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Output=N.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41745/Gau-2305.inp" -scrdir="/mnt/beegfs/tmpdir/41745/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 2306.
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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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27-Mar-2019
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******************************************
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-------------------------------------------------------------
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#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint
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-------------------------------------------------------------
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1/38=1/1;
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2/12=2,17=6,18=5,40=1/2;
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3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
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4//1;
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5/5=2,38=5/2;
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8/5=-1,6=4,9=120000,10=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 Wed Mar 27 12:44:05 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 = 4
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N
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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= 14
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AtmWgt= 14.0030740
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NucSpn= 2
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AtZEff= 0.0000000
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NQMom= 2.0440000
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NMagM= 0.4037610
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AtZNuc= 7.0000000
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Leave Link 101 at Wed Mar 27 12:44:06 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 7 0 0.000000 0.000000 0.000000
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---------------------------------------------------------------------
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Stoichiometry N(4)
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Framework group OH[O(N)]
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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 7 0 0.000000 0.000000 0.000000
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---------------------------------------------------------------------
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Leave Link 202 at Wed Mar 27 12:44:06 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
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Standard basis: CC-pVDZ (5D, 7F)
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Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
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Ernie: 2 primitive shells out of 22 were deleted.
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AO basis set (Overlap normalization):
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Atom N1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
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0.9046000000D+04 0.7017087426D-03
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0.1357000000D+04 0.5402998803D-02
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0.3093000000D+03 0.2747295103D-01
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0.8773000000D+02 0.1035145797D+00
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0.2856000000D+02 0.2795865786D+00
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0.1021000000D+02 0.4513172405D+00
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0.3838000000D+01 0.2806268749D+00
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Atom N1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
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0.9046000000D+04 0.7774467966D-05
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0.3093000000D+03 0.3007420716D-03
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0.8773000000D+02 -0.2800165487D-02
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0.2856000000D+02 -0.9897085049D-02
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0.1021000000D+02 -0.1143311135D+00
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0.3838000000D+01 -0.1181623826D+00
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0.7466000000D+00 0.1097868854D+01
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Atom N1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
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0.2248000000D+00 0.1000000000D+01
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Atom N1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 0.000000000000
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0.1355000000D+02 0.5890567677D-01
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0.2917000000D+01 0.3204611067D+00
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0.7973000000D+00 0.7530420618D+00
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Atom N1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 0.000000000000
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0.2185000000D+00 0.1000000000D+01
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Atom N1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 0.000000000000
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0.8170000000D+00 0.1000000000D+01
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There are 6 symmetry adapted cartesian basis functions of AG symmetry.
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There are 1 symmetry adapted cartesian basis functions of B1G symmetry.
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There are 1 symmetry adapted cartesian basis functions of B2G symmetry.
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There are 1 symmetry adapted cartesian basis functions of B3G symmetry.
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There are 0 symmetry adapted cartesian basis functions of AU symmetry.
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There are 2 symmetry adapted cartesian basis functions of B1U symmetry.
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There are 2 symmetry adapted cartesian basis functions of B2U symmetry.
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There are 2 symmetry adapted cartesian basis functions of B3U symmetry.
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There are 5 symmetry adapted basis functions of AG symmetry.
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There are 1 symmetry adapted basis functions of B1G symmetry.
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There are 1 symmetry adapted basis functions of B2G symmetry.
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There are 1 symmetry adapted basis functions of B3G symmetry.
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There are 0 symmetry adapted basis functions of AU symmetry.
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There are 2 symmetry adapted basis functions of B1U symmetry.
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There are 2 symmetry adapted basis functions of B2U symmetry.
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There are 2 symmetry adapted basis functions of B3U symmetry.
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14 basis functions, 33 primitive gaussians, 15 cartesian basis functions
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5 alpha electrons 2 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 Wed Mar 27 12:44:06 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
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NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
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NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
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One-electron integrals computed using PRISM.
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NBasis= 14 RedAO= T EigKep= 5.77D-01 NBF= 5 1 1 1 0 2 2 2
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NBsUse= 14 1.00D-06 EigRej= -1.00D+00 NBFU= 5 1 1 1 0 2 2 2
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Leave Link 302 at Wed Mar 27 12:44:06 2019, MaxMem= 33554432 cpu: 0.2
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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 Wed Mar 27 12:44:06 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 2.19D-01 ExpMax= 9.05D+03 ExpMxC= 3.09D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
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Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess.
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HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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= -54.1284620221583
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JPrj=0 DoOrth=F DoCkMO=F.
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Initial guess orbital symmetries:
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Occupied (A1G) (A1G) (T1U) (T1U) (T1U)
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Virtual (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T2G) (T2G)
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(T2G)
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The electronic state of the initial guess is 4-A1G.
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Leave Link 401 at Wed Mar 27 12:44:07 2019, MaxMem= 33554432 cpu: 0.2
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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=855092.
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IVT= 20457 IEndB= 20457 NGot= 33554432 MDV= 33530566
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LenX= 33530566 LenY= 33529684
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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= 105 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= -54.3795573333220
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DIIS: error= 6.10D-02 at cycle 1 NSaved= 1.
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NSaved= 1 IEnMin= 1 EnMin= -54.3795573333220 IErMin= 1 ErrMin= 6.10D-02
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ErrMax= 6.10D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.41D-02 BMatP= 2.41D-02
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IDIUse=3 WtCom= 3.90D-01 WtEn= 6.10D-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= 1.054 Goal= None Shift= 0.000
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GapD= 1.054 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
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RMSDP=8.78D-03 MaxDP=6.65D-02 OVMax= 2.08D-02
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Cycle 2 Pass 1 IDiag 1:
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E= -54.3872860692760 Delta-E= -0.007728735954 Rises=F Damp=F
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DIIS: error= 1.05D-02 at cycle 2 NSaved= 2.
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NSaved= 2 IEnMin= 2 EnMin= -54.3872860692760 IErMin= 2 ErrMin= 1.05D-02
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ErrMax= 1.05D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-03 BMatP= 2.41D-02
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IDIUse=3 WtCom= 8.95D-01 WtEn= 1.05D-01
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Coeff-Com: 0.174D+00 0.826D+00
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Coeff-En: 0.000D+00 0.100D+01
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Coeff: 0.156D+00 0.844D+00
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Gap= 1.048 Goal= None Shift= 0.000
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RMSDP=2.83D-03 MaxDP=2.19D-02 DE=-7.73D-03 OVMax= 7.58D-03
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Cycle 3 Pass 1 IDiag 1:
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E= -54.3883821690246 Delta-E= -0.001096099749 Rises=F Damp=F
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DIIS: error= 1.79D-03 at cycle 3 NSaved= 3.
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NSaved= 3 IEnMin= 3 EnMin= -54.3883821690246 IErMin= 3 ErrMin= 1.79D-03
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ErrMax= 1.79D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.85D-05 BMatP= 1.61D-03
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IDIUse=3 WtCom= 9.82D-01 WtEn= 1.79D-02
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Coeff-Com: -0.105D-01 0.123D+00 0.888D+00
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Coeff-En: 0.000D+00 0.000D+00 0.100D+01
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Coeff: -0.104D-01 0.120D+00 0.890D+00
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Gap= 1.050 Goal= None Shift= 0.000
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RMSDP=4.09D-04 MaxDP=3.21D-03 DE=-1.10D-03 OVMax= 9.99D-04
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Cycle 4 Pass 1 IDiag 1:
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E= -54.3884142341993 Delta-E= -0.000032065175 Rises=F Damp=F
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DIIS: error= 1.96D-05 at cycle 4 NSaved= 4.
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NSaved= 4 IEnMin= 4 EnMin= -54.3884142341993 IErMin= 4 ErrMin= 1.96D-05
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ErrMax= 1.96D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.03D-09 BMatP= 4.85D-05
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IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
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Coeff-Com: 0.289D-02-0.339D-01-0.237D+00 0.127D+01
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Coeff: 0.289D-02-0.339D-01-0.237D+00 0.127D+01
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Gap= 1.050 Goal= None Shift= 0.000
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RMSDP=4.88D-06 MaxDP=4.80D-05 DE=-3.21D-05 OVMax= 2.69D-05
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Cycle 5 Pass 1 IDiag 1:
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E= -54.3884142370218 Delta-E= -0.000000002822 Rises=F Damp=F
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DIIS: error= 1.19D-07 at cycle 5 NSaved= 5.
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NSaved= 5 IEnMin= 5 EnMin= -54.3884142370218 IErMin= 5 ErrMin= 1.19D-07
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ErrMax= 1.19D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-13 BMatP= 3.03D-09
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IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
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Coeff-Com: -0.433D-06 0.209D-04 0.181D-03-0.164D-03 0.100D+01
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Coeff: -0.433D-06 0.209D-04 0.181D-03-0.164D-03 0.100D+01
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Gap= 1.050 Goal= None Shift= 0.000
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RMSDP=2.10D-08 MaxDP=1.72D-07 DE=-2.82D-09 OVMax= 3.62D-08
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Cycle 6 Pass 1 IDiag 1:
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E= -54.3884142370219 Delta-E= 0.000000000000 Rises=F Damp=F
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DIIS: error= 8.85D-11 at cycle 6 NSaved= 6.
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NSaved= 6 IEnMin= 6 EnMin= -54.3884142370219 IErMin= 6 ErrMin= 8.85D-11
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ErrMax= 8.85D-11 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-19 BMatP= 1.63D-13
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IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
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Large coefficients: NSaved= 6 BigCof= 0.00 CofMax= 10.00 Det=-2.66D-28
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Inversion failed. Reducing to 5 matrices.
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Coeff-Com: 0.971D-09-0.785D-08-0.496D-05 0.106D-02 0.999D+00
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Coeff: 0.971D-09-0.785D-08-0.496D-05 0.106D-02 0.999D+00
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Gap= 1.050 Goal= None Shift= 0.000
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RMSDP=2.59D-11 MaxDP=1.92D-10 DE=-8.53D-14 OVMax= 8.11D-11
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SCF Done: E(ROHF) = -54.3884142370 A.U. after 6 cycles
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NFock= 6 Conv=0.26D-10 -V/T= 2.0000
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<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.5000 <S**2>= 3.7500 S= 1.5000
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<L.S>= 0.000000000000E+00
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KE= 5.438818335516D+01 PE=-1.283379681126D+02 EE= 1.956137052044D+01
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Annihilation of the first spin contaminant:
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S**2 before annihilation 3.7500, after 3.7500
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Leave Link 502 at Wed Mar 27 12:44:07 2019, MaxMem= 33554432 cpu: 0.2
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
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Windowed orbitals will be sorted by symmetry type.
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GenMOA: NOpAll= 48 NOp2=8 NOpUse= 48 JSym2X=1
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FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.5000 <S**2>= 3.7500 S= 1.5000
|
|
Range of M.O.s used for correlation: 1 14
|
|
NBasis= 14 NAE= 5 NBE= 2 NFC= 0 NFV= 0
|
|
NROrb= 14 NOA= 5 NOB= 2 NVA= 9 NVB= 12
|
|
Singles contribution to E2= -0.1801417556D-02
|
|
Leave Link 801 at Wed Mar 27 12:44:07 2019, MaxMem= 33554432 cpu: 0.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
|
Semi-Direct transformation.
|
|
ModeAB= 2 MOrb= 5 LenV= 33387324
|
|
LASXX= 610 LTotXX= 610 LenRXX= 610
|
|
LTotAB= 951 MaxLAS= 8400 LenRXY= 8400
|
|
NonZer= 9870 LenScr= 720896 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 729906
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=1 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.
|
|
ModeAB= 2 MOrb= 2 LenV= 33387324
|
|
LASXX= 313 LTotXX= 313 LenRXX= 3360
|
|
LTotAB= 198 MaxLAS= 3360 LenRXY= 198
|
|
NonZer= 3948 LenScr= 720896 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 724454
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=2 Pass 1: I= 1 to 2.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
Spin components of T(2) and E(2):
|
|
alpha-alpha T2 = 0.5784842230D-02 E2= -0.2181330148D-01
|
|
alpha-beta T2 = 0.1396254601D-01 E2= -0.5108693279D-01
|
|
beta-beta T2 = 0.2156175709D-05 E2= -0.3789836474D-04
|
|
ANorm= 0.1010262548D+01
|
|
E2 = -0.7473955020D-01 EUMP2 = -0.54463153787220D+02
|
|
(S**2,0)= 0.37500D+01 (S**2,1)= 0.37500D+01
|
|
E(PUHF)= -0.54388414237D+02 E(PMP2)= -0.54463153787D+02
|
|
Leave Link 804 at Wed Mar 27 12:44:08 2019, MaxMem= 33554432 cpu: 0.2
|
|
(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=828711.
|
|
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= 105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
CCSD(T)
|
|
=======
|
|
Iterations= 50 Convergence= 0.100D-06
|
|
Iteration Nr. 1
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 32
|
|
NAB= 10 NAA= 10 NBB= 1.
|
|
DD1Dir will call FoFMem 1 times, MxPair= 32
|
|
NAB= 10 NAA= 10 NBB= 1.
|
|
MP4(R+Q)= 0.15159007D-01
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 6.0342206D-03 conv= 1.00D-05.
|
|
RLE energy= -0.0736926686
|
|
E3= -0.14088766D-01 EROMP3= -0.54477242553D+02
|
|
E4(SDQ)= -0.20067420D-02 ROMP4(SDQ)= -0.54479249295D+02
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.73676675E-01 E(Corr)= -54.462090912
|
|
NORM(A)= 0.10099523D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 32
|
|
NAB= 10 NAA= 10 NBB= 1.
|
|
Norm of the A-vectors is 8.1582249D-02 conv= 1.00D-05.
|
|
RLE energy= -0.0749807183
|
|
DE(Corr)= -0.87558978E-01 E(CORR)= -54.475973216 Delta=-1.39D-02
|
|
NORM(A)= 0.10103162D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 32
|
|
NAB= 10 NAA= 10 NBB= 1.
|
|
Norm of the A-vectors is 7.5573248D-02 conv= 1.00D-05.
|
|
RLE energy= -0.0421964358
|
|
DE(Corr)= -0.87801573E-01 E(CORR)= -54.476215810 Delta=-2.43D-04
|
|
NORM(A)= 0.10035047D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 32
|
|
NAB= 10 NAA= 10 NBB= 1.
|
|
Norm of the A-vectors is 2.2867372D-01 conv= 1.00D-05.
|
|
RLE energy= -0.0912185951
|
|
DE(Corr)= -0.81108611E-01 E(CORR)= -54.469522848 Delta= 6.69D-03
|
|
NORM(A)= 0.10156249D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 32
|
|
NAB= 10 NAA= 10 NBB= 1.
|
|
Norm of the A-vectors is 1.5716838D-03 conv= 1.00D-05.
|
|
RLE energy= -0.0957954944
|
|
DE(Corr)= -0.90951046E-01 E(CORR)= -54.479365283 Delta=-9.84D-03
|
|
NORM(A)= 0.10173420D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 32
|
|
NAB= 10 NAA= 10 NBB= 1.
|
|
Norm of the A-vectors is 2.3436478D-02 conv= 1.00D-05.
|
|
RLE energy= -0.0908468480
|
|
DE(Corr)= -0.91808007E-01 E(CORR)= -54.480222244 Delta=-8.57D-04
|
|
NORM(A)= 0.10154835D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 32
|
|
NAB= 10 NAA= 10 NBB= 1.
|
|
Norm of the A-vectors is 1.8199944D-04 conv= 1.00D-05.
|
|
RLE energy= -0.0908989727
|
|
DE(Corr)= -0.90877063E-01 E(CORR)= -54.479291300 Delta= 9.31D-04
|
|
NORM(A)= 0.10155033D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 32
|
|
NAB= 10 NAA= 10 NBB= 1.
|
|
Norm of the A-vectors is 6.9396220D-05 conv= 1.00D-05.
|
|
RLE energy= -0.0908897486
|
|
DE(Corr)= -0.90887731E-01 E(CORR)= -54.479301968 Delta=-1.07D-05
|
|
NORM(A)= 0.10154999D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 32
|
|
NAB= 10 NAA= 10 NBB= 1.
|
|
Norm of the A-vectors is 2.3936359D-05 conv= 1.00D-05.
|
|
RLE energy= -0.0908848115
|
|
DE(Corr)= -0.90885830E-01 E(CORR)= -54.479300067 Delta= 1.90D-06
|
|
NORM(A)= 0.10154980D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 32
|
|
NAB= 10 NAA= 10 NBB= 1.
|
|
Norm of the A-vectors is 2.0107519D-07 conv= 1.00D-05.
|
|
RLE energy= -0.0908848185
|
|
DE(Corr)= -0.90884816E-01 E(CORR)= -54.479299054 Delta= 1.01D-06
|
|
NORM(A)= 0.10154980D+01
|
|
Iteration Nr. 11
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 32
|
|
NAB= 10 NAA= 10 NBB= 1.
|
|
Norm of the A-vectors is 2.5519110D-08 conv= 1.00D-05.
|
|
RLE energy= -0.0908848184
|
|
DE(Corr)= -0.90884818E-01 E(CORR)= -54.479299055 Delta=-1.95D-09
|
|
NORM(A)= 0.10154980D+01
|
|
CI/CC converged in 11 iterations to DelEn=-1.95D-09 Conv= 1.00D-07 ErrA1= 2.55D-08 Conv= 1.00D-05
|
|
Largest amplitude= 3.95D-02
|
|
Time for triples= 1.18 seconds.
|
|
T4(CCSD)= -0.64641484D-03
|
|
T5(CCSD)= 0.15586533D-05
|
|
CCSD(T)= -0.54479943912D+02
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Wed Mar 27 12:44:17 2019, MaxMem= 33554432 cpu: 4.6
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
|
|
|
**********************************************************************
|
|
|
|
Population analysis using the SCF density.
|
|
|
|
**********************************************************************
|
|
|
|
Orbital symmetries:
|
|
Occupied (A1G) (A1G) (T1U) (T1U) (T1U)
|
|
Virtual (T1U) (T1U) (T1U) (A1G) (EG) (T2G) (T2G) (T2G)
|
|
(EG)
|
|
The electronic state is 4-A1G.
|
|
Alpha occ. eigenvalues -- -15.67055 -1.14872 -0.56237 -0.56237 -0.56237
|
|
Alpha virt. eigenvalues -- 0.88043 0.88043 0.88043 0.98757 1.94668
|
|
Alpha virt. eigenvalues -- 1.94668 1.94668 1.94668 1.94668
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
(A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O
|
|
Eigenvalues -- -15.67055 -1.14872 -0.56237 -0.56237 -0.56237
|
|
1 1 N 1S 0.99764 -0.22253 0.00000 0.00000 0.00000
|
|
2 2S 0.01354 0.50008 0.00000 0.00000 0.00000
|
|
3 3S -0.00347 0.57881 0.00000 0.00000 0.00000
|
|
4 4PX 0.00000 0.00000 0.00000 0.67768 0.00000
|
|
5 4PY 0.00000 0.00000 0.00000 0.00000 0.67768
|
|
6 4PZ 0.00000 0.00000 0.67768 0.00000 0.00000
|
|
7 5PX 0.00000 0.00000 0.00000 0.46221 0.00000
|
|
8 5PY 0.00000 0.00000 0.00000 0.00000 0.46221
|
|
9 5PZ 0.00000 0.00000 0.46221 0.00000 0.00000
|
|
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
(T1U)--V (T1U)--V (T1U)--V (A1G)--V (EG)--V
|
|
Eigenvalues -- 0.88043 0.88043 0.88043 0.98757 1.94668
|
|
1 1 N 1S 0.00000 0.00000 0.00000 -0.06783 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 1.58436 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 -1.54467 0.00000
|
|
4 4PX 0.00000 0.00000 -0.95687 0.00000 0.00000
|
|
5 4PY 0.00000 -0.95687 0.00000 0.00000 0.00000
|
|
6 4PZ -0.95687 0.00000 0.00000 0.00000 0.00000
|
|
7 5PX 0.00000 0.00000 1.07759 0.00000 0.00000
|
|
8 5PY 0.00000 1.07759 0.00000 0.00000 0.00000
|
|
9 5PZ 1.07759 0.00000 0.00000 0.00000 0.00000
|
|
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.99798
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.06348
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14
|
|
(T2G)--V (T2G)--V (T2G)--V (EG)--V
|
|
Eigenvalues -- 1.94668 1.94668 1.94668 1.94668
|
|
1 1 N 1S 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000
|
|
4 4PX 0.00000 0.00000 0.00000 0.00000
|
|
5 4PY 0.00000 0.00000 0.00000 0.00000
|
|
6 4PZ 0.00000 0.00000 0.00000 0.00000
|
|
7 5PX 0.00000 0.00000 0.00000 0.00000
|
|
8 5PY 0.00000 0.00000 0.00000 0.00000
|
|
9 5PZ 0.00000 0.00000 0.00000 0.00000
|
|
10 6D 0 0.00000 0.00000 0.00000 -0.06348
|
|
11 6D+1 0.00000 1.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 1.00000 0.00000
|
|
13 6D+2 0.00000 0.00000 0.00000 0.99798
|
|
14 6D-2 1.00000 0.00000 0.00000 0.00000
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 N 1S 1.04481
|
|
2 2S -0.09778 0.25026
|
|
3 3S -0.13227 0.28940 0.33504
|
|
4 4PX 0.00000 0.00000 0.00000 0.45925
|
|
5 4PY 0.00000 0.00000 0.00000 0.00000 0.45925
|
|
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PX 0.00000 0.00000 0.00000 0.31323 0.00000
|
|
8 5PY 0.00000 0.00000 0.00000 0.00000 0.31323
|
|
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 4PZ 0.45925
|
|
7 5PX 0.00000 0.21364
|
|
8 5PY 0.00000 0.00000 0.21364
|
|
9 5PZ 0.31323 0.00000 0.00000 0.21364
|
|
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14
|
|
11 6D+1 0.00000
|
|
12 6D-1 0.00000 0.00000
|
|
13 6D+2 0.00000 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 N 1S 1.04481
|
|
2 2S -0.09778 0.25026
|
|
3 3S -0.13227 0.28940 0.33504
|
|
4 4PX 0.00000 0.00000 0.00000 0.00000
|
|
5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 4PZ 0.00000
|
|
7 5PX 0.00000 0.00000
|
|
8 5PY 0.00000 0.00000 0.00000
|
|
9 5PZ 0.00000 0.00000 0.00000 0.00000
|
|
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14
|
|
11 6D+1 0.00000
|
|
12 6D-1 0.00000 0.00000
|
|
13 6D+2 0.00000 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 N 1S 2.08963
|
|
2 2S -0.04232 0.50052
|
|
3 3S -0.04807 0.46029 0.67007
|
|
4 4PX 0.00000 0.00000 0.00000 0.45925
|
|
5 4PY 0.00000 0.00000 0.00000 0.00000 0.45925
|
|
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PX 0.00000 0.00000 0.00000 0.16356 0.00000
|
|
8 5PY 0.00000 0.00000 0.00000 0.00000 0.16356
|
|
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 4PZ 0.45925
|
|
7 5PX 0.00000 0.21364
|
|
8 5PY 0.00000 0.00000 0.21364
|
|
9 5PZ 0.16356 0.00000 0.00000 0.21364
|
|
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14
|
|
11 6D+1 0.00000
|
|
12 6D-1 0.00000 0.00000
|
|
13 6D+2 0.00000 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 N 1S 1.99923 0.99962 0.99962 0.00000
|
|
2 2S 0.91848 0.45924 0.45924 0.00000
|
|
3 3S 1.08228 0.54114 0.54114 0.00000
|
|
4 4PX 0.62280 0.62280 0.00000 0.62280
|
|
5 4PY 0.62280 0.62280 0.00000 0.62280
|
|
6 4PZ 0.62280 0.62280 0.00000 0.62280
|
|
7 5PX 0.37720 0.37720 0.00000 0.37720
|
|
8 5PY 0.37720 0.37720 0.00000 0.37720
|
|
9 5PZ 0.37720 0.37720 0.00000 0.37720
|
|
10 6D 0 0.00000 0.00000 0.00000 0.00000
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000
|
|
13 6D+2 0.00000 0.00000 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
|
Condensed to atoms (all electrons):
|
|
1
|
|
1 N 7.000000
|
|
Atomic-Atomic Spin Densities.
|
|
1
|
|
1 N 3.000000
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 N 0.000000 3.000000
|
|
Sum of Mulliken charges = 0.00000 3.00000
|
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
|
1 2
|
|
1 N 0.000000 3.000000
|
|
Electronic spatial extent (au): <R**2>= 11.8610
|
|
Charge= 0.0000 electrons
|
|
Dipole moment (field-independent basis, Debye):
|
|
X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000
|
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -5.3178 YY= -5.3178 ZZ= -5.3178
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= 0.0000 YY= 0.0000 ZZ= 0.0000
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
|
XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000
|
|
XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
|
|
YYZ= 0.0000 XYZ= 0.0000
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|
XXXX= -4.3034 YYYY= -4.3034 ZZZZ= -4.3034 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -1.4345 XXZZ= -1.4345 YYZZ= -1.4345
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 0.000000000000D+00 E-N=-1.283379681135D+02 KE= 5.438818335516D+01
|
|
Symmetry AG KE= 4.877155162659D+01
|
|
Symmetry B1G KE= 4.656406044131D-61
|
|
Symmetry B2G KE= 4.300068352712D-61
|
|
Symmetry B3G KE= 4.018371778675D-61
|
|
Symmetry AU KE= 0.000000000000D+00
|
|
Symmetry B1U KE= 1.872210576190D+00
|
|
Symmetry B2U KE= 1.872210576190D+00
|
|
Symmetry B3U KE= 1.872210576190D+00
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 (A1G)--O -15.670548 22.156698
|
|
2 (A1G)--O -1.148719 2.229078
|
|
3 (T1U)--O -0.562370 1.872211
|
|
4 (T1U)--O -0.562370 1.872211
|
|
5 (T1U)--O -0.562370 1.872211
|
|
6 (T1U)--V 0.880431 2.619158
|
|
7 (T1U)--V 0.880431 2.619158
|
|
8 (T1U)--V 0.880431 2.619158
|
|
9 (A1G)--V 0.987567 2.874541
|
|
10 (EG)--V 1.946683 2.859500
|
|
11 (T2G)--V 1.946683 2.859500
|
|
12 (T2G)--V 1.946683 2.859500
|
|
13 (T2G)--V 1.946683 2.859500
|
|
14 (EG)--V 1.946683 2.859500
|
|
Total kinetic energy from orbitals= 6.000481508373D+01
|
|
Isotropic Fermi Contact Couplings
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
|
1 N(14) 0.00000 0.00000 0.00000 0.00000
|
|
--------------------------------------------------------
|
|
Center ---- Spin Dipole Couplings ----
|
|
3XX-RR 3YY-RR 3ZZ-RR
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
--------------------------------------------------------
|
|
XY XZ YZ
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
--------------------------------------------------------
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
Anisotropic Spin Dipole Couplings in Principal Axis System
|
|
---------------------------------------------------------------------------------
|
|
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
1 N(14) Bbb 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
|
|
No NMR shielding tensors so no spin-rotation constants.
|
|
Leave Link 601 at Wed Mar 27 12:44:17 2019, MaxMem= 33554432 cpu: 0.3
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
|
1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC1\CC-pVDZ\N1(4)\LOOS\27-Mar-2019\
|
|
0\\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint\\G2\\
|
|
0,4\N\\Version=ES64L-G09RevD.01\State=4-A1G\HF=-54.3884142\MP2=-54.463
|
|
1538\MP3=-54.4772426\PUHF=-54.3884142\PMP2-0=-54.4631538\MP4SDQ=-54.47
|
|
92493\CCSD=-54.4792991\CCSD(T)=-54.4799439\RMSD=2.593e-11\PG=OH [O(N1)
|
|
]\\@
|
|
|
|
|
|
SCIENCE AT ITS BEST PROVIDES US WITH BETTER QUESTIONS,
|
|
NOT ABSOLUTE ANSWERS
|
|
|
|
-- NORMAN COUSINS, 1976
|
|
Job cpu time: 0 days 0 hours 0 minutes 6.7 seconds.
|
|
File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1
|
|
Normal termination of Gaussian 09 at Wed Mar 27 12:44:18 2019.
|