562 lines
30 KiB
Plaintext
562 lines
30 KiB
Plaintext
Entering Gaussian System, Link 0=g09
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Input=pyrazine_MP5.inp
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Output=pyrazine_MP5.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/1145061/Gau-6437.inp" -scrdir="/mnt/beegfs/tmpdir/1145061/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 6438.
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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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3-Nov-2020
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******************************************
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%nproc=8
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Will use up to 8 processors via shared memory.
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-------------------------------
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#p MP5/cc-pvdz pop=full unit=au
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-------------------------------
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1/20=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=1,25=1,30=1,116=2/1,2,3;
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4//1;
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5/5=2,38=5/2;
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8/6=5,10=1/1,4;
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9/5=5/16,15;
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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 Tue Nov 3 16:53:27 2020, MaxMem= 0 cpu: 0.5
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
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--------
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pyrazine
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--------
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Symbolic Z-matrix:
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Charge = 0 Multiplicity = 1
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C 0. 2.13189 1.31511
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C 0. -2.13189 1.31511
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C 0. 2.13189 -1.31511
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C 0. -2.13189 -1.31511
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N 0. 0. 2.6662
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N 0. 0. -2.6662
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H 0. 3.88751 2.35234
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H 0. -3.88751 2.35234
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H 0. 3.88751 -2.35234
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H 0. -3.88751 -2.35234
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NAtoms= 10 NQM= 10 NQMF= 0 NMMI= 0 NMMIF= 0
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NMic= 0 NMicF= 0.
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Isotopes and Nuclear Properties:
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(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
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in nuclear magnetons)
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Atom 1 2 3 4 5 6 7 8 9 10
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IAtWgt= 12 12 12 12 14 14 1 1 1 1
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AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250
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NucSpn= 0 0 0 0 2 2 1 1 1 1
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AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000
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NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.4037610 0.4037610 2.7928460 2.7928460 2.7928460 2.7928460
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AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 7.0000000 7.0000000 1.0000000 1.0000000 1.0000000 1.0000000
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Leave Link 101 at Tue Nov 3 16:53:28 2020, MaxMem= 33554432 cpu: 0.5
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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 1.128146 0.695926
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2 6 0 0.000000 -1.128146 0.695926
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3 6 0 0.000000 1.128146 -0.695926
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4 6 0 0.000000 -1.128146 -0.695926
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5 7 0 0.000000 0.000000 1.410893
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6 7 0 0.000000 0.000000 -1.410893
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7 1 0 0.000000 2.057184 1.244806
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8 1 0 0.000000 -2.057184 1.244806
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9 1 0 0.000000 2.057184 -1.244806
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10 1 0 0.000000 -2.057184 -1.244806
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---------------------------------------------------------------------
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Distance matrix (angstroms):
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1 2 3 4 5
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1 C 0.000000
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2 C 2.256292 0.000000
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3 C 1.391851 2.651057 0.000000
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4 C 2.651057 1.391851 2.256292 0.000000
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5 N 1.335624 1.335624 2.389853 2.389853 0.000000
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6 N 2.389853 2.389853 1.335624 1.335624 2.821786
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7 H 1.079065 3.232274 2.151639 3.729982 2.063878
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8 H 3.232274 1.079065 3.729982 2.151639 2.063878
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9 H 2.151639 3.729982 1.079065 3.232274 3.359277
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10 H 3.729982 2.151639 3.232274 1.079065 3.359277
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6 7 8 9 10
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6 N 0.000000
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7 H 3.359277 0.000000
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8 H 3.359277 4.114368 0.000000
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9 H 2.063878 2.489612 4.808970 0.000000
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10 H 2.063878 4.808970 2.489612 4.114368 0.000000
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Stoichiometry C4H4N2
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Framework group D2H[C2"(N.N),SG(C4H4)]
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Deg. of freedom 5
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Full point group D2H NOp 8
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Largest Abelian subgroup D2H NOp 8
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Largest concise Abelian subgroup D2 NOp 4
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Standard orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 6 0 0.000000 1.128146 0.695926
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2 6 0 0.000000 -1.128146 0.695926
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3 6 0 0.000000 1.128146 -0.695926
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4 6 0 0.000000 -1.128146 -0.695926
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5 7 0 0.000000 0.000000 1.410893
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6 7 0 0.000000 0.000000 -1.410893
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7 1 0 0.000000 2.057184 1.244806
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8 1 0 0.000000 -2.057184 1.244806
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9 1 0 0.000000 2.057184 -1.244806
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10 1 0 0.000000 -2.057184 -1.244806
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---------------------------------------------------------------------
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Rotational constants (GHZ): 6.4667223 5.9286710 3.0930095
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Leave Link 202 at Tue Nov 3 16:53:28 2020, MaxMem= 33554432 cpu: 0.5
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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: 12 primitive shells out of 152 were deleted.
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There are 23 symmetry adapted cartesian basis functions of AG symmetry.
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There are 6 symmetry adapted cartesian basis functions of B1G symmetry.
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There are 8 symmetry adapted cartesian basis functions of B2G symmetry.
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There are 18 symmetry adapted cartesian basis functions of B3G symmetry.
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There are 6 symmetry adapted cartesian basis functions of AU symmetry.
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There are 23 symmetry adapted cartesian basis functions of B1U symmetry.
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There are 18 symmetry adapted cartesian basis functions of B2U symmetry.
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There are 8 symmetry adapted cartesian basis functions of B3U symmetry.
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There are 21 symmetry adapted basis functions of AG symmetry.
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There are 6 symmetry adapted basis functions of B1G symmetry.
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There are 8 symmetry adapted basis functions of B2G symmetry.
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There are 17 symmetry adapted basis functions of B3G symmetry.
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There are 6 symmetry adapted basis functions of AU symmetry.
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There are 21 symmetry adapted basis functions of B1U symmetry.
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There are 17 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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104 basis functions, 226 primitive gaussians, 110 cartesian basis functions
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21 alpha electrons 21 beta electrons
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nuclear repulsion energy 209.0820443772 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= 10 NActive= 10 NUniq= 3 SFac= 4.00D+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 Tue Nov 3 16:53:29 2020, MaxMem= 33554432 cpu: 0.4
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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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One-electron integral symmetry used in STVInt
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NBasis= 104 RedAO= T EigKep= 1.37D-03 NBF= 21 6 8 17 6 21 17 8
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NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 21 6 8 17 6 21 17 8
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Leave Link 302 at Tue Nov 3 16:53:58 2020, MaxMem= 33554432 cpu: 28.2
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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 Tue Nov 3 16:54:00 2020, MaxMem= 33554432 cpu: 1.8
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 1.22D-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= -262.928285299370
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JPrj=0 DoOrth=F DoCkMO=F.
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Initial guess orbital symmetries:
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Alpha Orbitals:
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Occupied (B1U) (AG) (AG) (B2U) (B1U) (B3G) (AG) (B1U) (B2U)
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(AG) (B3G) (B2U) (AG) (B1U) (B2U) (B3U) (B3G)
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(B2G) (B1U) (B1G) (AG)
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Virtual (B3U) (AU) (B2G) (AG) (B2U) (AG) (B1U) (B3G) (B2U)
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(B3G) (B1U) (B1U) (B3G) (B2U) (AG) (B3U) (B2U)
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(AG) (B1G) (AG) (B2G) (B1U) (B3G) (AU) (B3G) (B1U)
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(B2U) (AG) (B3U) (B3U) (AG) (B1U) (B2G) (B1U)
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(B2U) (B1G) (B3G) (B1G) (B1U) (B3G) (AU) (B2U)
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(B3U) (B2G) (AG) (B3G) (AG) (B2U) (AG) (AU) (B3G)
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(B1U) (AG) (B2U) (B1U) (B3U) (B2G) (B1G) (B1U)
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(B2U) (B2G) (B1U) (AG) (B3G) (AU) (B2U) (B3U)
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(B3G) (AG) (B1U) (B1G) (B2G) (B2U) (B3G) (AU)
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(B1U) (AG) (B2U) (AG) (B3G) (B1U) (B3G) (B1U)
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Beta Orbitals:
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Occupied (B1U) (AG) (AG) (B2U) (B1U) (B3G) (AG) (B1U) (B2U)
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(AG) (B3G) (B2U) (AG) (B1U) (B2U) (B3U) (B3G)
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(B2G) (B1U) (B1G) (AG)
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Virtual (B3U) (AU) (B2G) (AG) (B2U) (AG) (B1U) (B3G) (B2U)
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(B3G) (B1U) (B1U) (B3G) (B2U) (AG) (B3U) (B2U)
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(AG) (B1G) (AG) (B2G) (B1U) (B3G) (AU) (B3G) (B1U)
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(B2U) (AG) (B3U) (B3U) (AG) (B1U) (B2G) (B1U)
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(B2U) (B1G) (B3G) (B1G) (B1U) (B3G) (AU) (B2U)
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(B3U) (B2G) (AG) (B3G) (AG) (B2U) (AG) (AU) (B3G)
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(B1U) (AG) (B2U) (B1U) (B3U) (B2G) (B1G) (B1U)
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(B2U) (B2G) (B1U) (AG) (B3G) (AU) (B2U) (B3U)
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(B3G) (AG) (B1U) (B1G) (B2G) (B2U) (B3G) (AU)
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(B1U) (AG) (B2U) (AG) (B3G) (B1U) (B3G) (B1U)
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The electronic state of the initial guess is 1-AG.
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Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
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Leave Link 401 at Tue Nov 3 16:54:19 2020, MaxMem= 33554432 cpu: 18.6
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
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UHF 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=16939106.
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IVT= 57238 IEndB= 57238 NGot= 33554432 MDV= 29565543
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LenX= 29565543 LenY= 29553002
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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= 5460 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= -262.559695828846
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DIIS: error= 4.43D-02 at cycle 1 NSaved= 1.
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NSaved= 1 IEnMin= 1 EnMin= -262.559695828846 IErMin= 1 ErrMin= 4.43D-02
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ErrMax= 4.43D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.50D-01 BMatP= 7.50D-01
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IDIUse=3 WtCom= 5.57D-01 WtEn= 4.43D-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= 0.461 Goal= None Shift= 0.000
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Gap= 0.461 Goal= None Shift= 0.000
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GapD= 0.461 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
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RMSDP=4.97D-03 MaxDP=8.01D-02 OVMax= 1.05D-01
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Cycle 2 Pass 1 IDiag 1:
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E= -262.692712731566 Delta-E= -0.133016902720 Rises=F Damp=F
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DIIS: error= 9.52D-03 at cycle 2 NSaved= 2.
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NSaved= 2 IEnMin= 2 EnMin= -262.692712731566 IErMin= 2 ErrMin= 9.52D-03
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ErrMax= 9.52D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.36D-02 BMatP= 7.50D-01
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IDIUse=3 WtCom= 9.05D-01 WtEn= 9.52D-02
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Coeff-Com: 0.914D-01 0.909D+00
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Coeff-En: 0.000D+00 0.100D+01
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Coeff: 0.827D-01 0.917D+00
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Gap= 0.450 Goal= None Shift= 0.000
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Gap= 0.450 Goal= None Shift= 0.000
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RMSDP=1.15D-03 MaxDP=1.87D-02 DE=-1.33D-01 OVMax= 2.32D-02
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Cycle 3 Pass 1 IDiag 1:
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E= -262.702098882006 Delta-E= -0.009386150440 Rises=F Damp=F
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DIIS: error= 3.37D-03 at cycle 3 NSaved= 3.
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NSaved= 3 IEnMin= 3 EnMin= -262.702098882006 IErMin= 3 ErrMin= 3.37D-03
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ErrMax= 3.37D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.36D-03 BMatP= 4.36D-02
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|
IDIUse=3 WtCom= 9.66D-01 WtEn= 3.37D-02
|
|
Coeff-Com: -0.202D-01 0.165D+00 0.855D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.195D-01 0.159D+00 0.860D+00
|
|
Gap= 0.450 Goal= None Shift= 0.000
|
|
Gap= 0.450 Goal= None Shift= 0.000
|
|
RMSDP=2.29D-04 MaxDP=4.08D-03 DE=-9.39D-03 OVMax= 7.00D-03
|
|
|
|
Cycle 4 Pass 1 IDiag 1:
|
|
E= -262.702973390237 Delta-E= -0.000874508231 Rises=F Damp=F
|
|
DIIS: error= 8.22D-04 at cycle 4 NSaved= 4.
|
|
NSaved= 4 IEnMin= 4 EnMin= -262.702973390237 IErMin= 4 ErrMin= 8.22D-04
|
|
ErrMax= 8.22D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.95D-05 BMatP= 3.36D-03
|
|
IDIUse=3 WtCom= 9.92D-01 WtEn= 8.22D-03
|
|
Coeff-Com: -0.251D-02-0.208D-01 0.226D-01 0.100D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.249D-02-0.207D-01 0.224D-01 0.100D+01
|
|
Gap= 0.450 Goal= None Shift= 0.000
|
|
Gap= 0.450 Goal= None Shift= 0.000
|
|
RMSDP=7.24D-05 MaxDP=1.13D-03 DE=-8.75D-04 OVMax= 1.64D-03
|
|
|
|
Cycle 5 Pass 1 IDiag 1:
|
|
E= -262.703005808069 Delta-E= -0.000032417832 Rises=F Damp=F
|
|
DIIS: error= 2.87D-04 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -262.703005808069 IErMin= 5 ErrMin= 2.87D-04
|
|
ErrMax= 2.87D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.47D-06 BMatP= 8.95D-05
|
|
IDIUse=3 WtCom= 9.97D-01 WtEn= 2.87D-03
|
|
Coeff-Com: 0.615D-03-0.116D-01-0.415D-01 0.851D-01 0.967D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.613D-03-0.115D-01-0.414D-01 0.848D-01 0.968D+00
|
|
Gap= 0.450 Goal= None Shift= 0.000
|
|
Gap= 0.450 Goal= None Shift= 0.000
|
|
RMSDP=2.06D-05 MaxDP=5.76D-04 DE=-3.24D-05 OVMax= 1.05D-03
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
E= -262.703010021738 Delta-E= -0.000004213669 Rises=F Damp=F
|
|
DIIS: error= 1.11D-04 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -262.703010021738 IErMin= 6 ErrMin= 1.11D-04
|
|
ErrMax= 1.11D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-06 BMatP= 9.47D-06
|
|
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.11D-03
|
|
Coeff-Com: 0.480D-03-0.715D-03-0.135D-01-0.110D+00 0.320D+00 0.804D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.479D-03-0.714D-03-0.134D-01-0.110D+00 0.320D+00 0.804D+00
|
|
Gap= 0.450 Goal= None Shift= 0.000
|
|
Gap= 0.450 Goal= None Shift= 0.000
|
|
RMSDP=8.20D-06 MaxDP=2.05D-04 DE=-4.21D-06 OVMax= 2.43D-04
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
E= -262.703010818904 Delta-E= -0.000000797166 Rises=F Damp=F
|
|
DIIS: error= 2.84D-05 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -262.703010818904 IErMin= 7 ErrMin= 2.84D-05
|
|
ErrMax= 2.84D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-07 BMatP= 2.56D-06
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.273D-03 0.142D-02 0.102D-01 0.385D-01-0.182D+00-0.564D+00
|
|
Coeff-Com: 0.170D+01
|
|
Coeff: -0.273D-03 0.142D-02 0.102D-01 0.385D-01-0.182D+00-0.564D+00
|
|
Coeff: 0.170D+01
|
|
Gap= 0.451 Goal= None Shift= 0.000
|
|
Gap= 0.451 Goal= None Shift= 0.000
|
|
RMSDP=4.19D-06 MaxDP=9.27D-05 DE=-7.97D-07 OVMax= 2.33D-04
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
E= -262.703010942569 Delta-E= -0.000000123665 Rises=F Damp=F
|
|
DIIS: error= 3.14D-06 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -262.703010942569 IErMin= 8 ErrMin= 3.14D-06
|
|
ErrMax= 3.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.75D-09 BMatP= 1.52D-07
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.637D-04-0.399D-03-0.266D-02-0.777D-02 0.480D-01 0.131D+00
|
|
Coeff-Com: -0.509D+00 0.134D+01
|
|
Coeff: 0.637D-04-0.399D-03-0.266D-02-0.777D-02 0.480D-01 0.131D+00
|
|
Coeff: -0.509D+00 0.134D+01
|
|
Gap= 0.451 Goal= None Shift= 0.000
|
|
Gap= 0.451 Goal= None Shift= 0.000
|
|
RMSDP=6.56D-07 MaxDP=9.59D-06 DE=-1.24D-07 OVMax= 2.59D-05
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
E= -262.703010944501 Delta-E= -0.000000001932 Rises=F Damp=F
|
|
DIIS: error= 6.21D-07 at cycle 9 NSaved= 9.
|
|
NSaved= 9 IEnMin= 9 EnMin= -262.703010944501 IErMin= 9 ErrMin= 6.21D-07
|
|
ErrMax= 6.21D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.38D-11 BMatP= 2.75D-09
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.446D-05 0.344D-04 0.227D-03 0.387D-03-0.390D-02-0.105D-01
|
|
Coeff-Com: 0.539D-01-0.271D+00 0.123D+01
|
|
Coeff: -0.446D-05 0.344D-04 0.227D-03 0.387D-03-0.390D-02-0.105D-01
|
|
Coeff: 0.539D-01-0.271D+00 0.123D+01
|
|
Gap= 0.451 Goal= None Shift= 0.000
|
|
Gap= 0.451 Goal= None Shift= 0.000
|
|
RMSDP=9.60D-08 MaxDP=1.19D-06 DE=-1.93D-09 OVMax= 2.07D-06
|
|
|
|
Cycle 10 Pass 1 IDiag 1:
|
|
E= -262.703010944533 Delta-E= -0.000000000032 Rises=F Damp=F
|
|
DIIS: error= 8.48D-08 at cycle 10 NSaved= 10.
|
|
NSaved=10 IEnMin=10 EnMin= -262.703010944533 IErMin=10 ErrMin= 8.48D-08
|
|
ErrMax= 8.48D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-12 BMatP= 5.38D-11
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.963D-06 0.506D-05 0.337D-04 0.179D-03-0.733D-03-0.190D-02
|
|
Coeff-Com: 0.485D-02 0.141D-01-0.257D+00 0.124D+01
|
|
Coeff: -0.963D-06 0.506D-05 0.337D-04 0.179D-03-0.733D-03-0.190D-02
|
|
Coeff: 0.485D-02 0.141D-01-0.257D+00 0.124D+01
|
|
Gap= 0.451 Goal= None Shift= 0.000
|
|
Gap= 0.451 Goal= None Shift= 0.000
|
|
RMSDP=2.20D-08 MaxDP=2.69D-07 DE=-3.19D-11 OVMax= 4.77D-07
|
|
|
|
Cycle 11 Pass 1 IDiag 1:
|
|
E= -262.703010944531 Delta-E= 0.000000000003 Rises=F Damp=F
|
|
DIIS: error= 8.18D-09 at cycle 11 NSaved= 11.
|
|
NSaved=11 IEnMin=10 EnMin= -262.703010944533 IErMin=11 ErrMin= 8.18D-09
|
|
ErrMax= 8.18D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.48D-14 BMatP= 1.51D-12
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.349D-06-0.208D-05-0.140D-04-0.526D-04 0.270D-03 0.721D-03
|
|
Coeff-Com: -0.240D-02 0.226D-02 0.360D-01-0.287D+00 0.125D+01
|
|
Coeff: 0.349D-06-0.208D-05-0.140D-04-0.526D-04 0.270D-03 0.721D-03
|
|
Coeff: -0.240D-02 0.226D-02 0.360D-01-0.287D+00 0.125D+01
|
|
Gap= 0.451 Goal= None Shift= 0.000
|
|
Gap= 0.451 Goal= None Shift= 0.000
|
|
RMSDP=3.07D-09 MaxDP=4.74D-08 DE= 2.50D-12 OVMax= 6.66D-08
|
|
|
|
SCF Done: E(UHF) = -262.703010945 A.U. after 11 cycles
|
|
NFock= 11 Conv=0.31D-08 -V/T= 2.0011
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 2.624197163114D+02 PE=-1.031504678742D+03 EE= 2.972999071092D+02
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 0.0000, after 0.0000
|
|
Leave Link 502 at Tue Nov 3 17:01:50 2020, MaxMem= 33554432 cpu: 450.4
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
|
ExpMin= 1.22D-01 ExpMax= 9.05D+03 ExpMxC= 3.09D+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 1.12D-04
|
|
Largest core mixing into a valence orbital is 5.55D-05
|
|
Largest valence mixing into a core orbital is 1.12D-04
|
|
Largest core mixing into a valence orbital is 5.55D-05
|
|
Range of M.O.s used for correlation: 7 104
|
|
NBasis= 104 NAE= 21 NBE= 21 NFC= 6 NFV= 0
|
|
NROrb= 98 NOA= 15 NOB= 15 NVA= 83 NVB= 83
|
|
Leave Link 801 at Tue Nov 3 17:01:56 2020, MaxMem= 33554432 cpu: 5.7
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
Open-shell transformation, MDV= 33554432 ITran=5 ISComp=1.
|
|
Semi-Direct transformation.
|
|
ModeAB= 4 MOrb= 98 LenV= 33091467
|
|
LASXX= 12072271 LTotXX= 12072271 LenRXX= 35604472
|
|
LTotAB= 23532201 MaxLAS= 8804565 LenRXY= 0
|
|
NonZer= 47676743 LenScr= 72810496 LnRSAI= 17431260
|
|
LnScr1= 26673152 LExtra= 0 Total= 152519380
|
|
MaxDsk= -1 SrtSym= T ITran= 5
|
|
DoSDTr: NPSUse= 8
|
|
JobTyp=1 Pass 1: I= 1 to 98.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Begin second half transformation for I= 10.
|
|
Begin second half transformation for I= 20.
|
|
Begin second half transformation for I= 30.
|
|
Begin second half transformation for I= 40.
|
|
Begin second half transformation for I= 50.
|
|
Begin second half transformation for I= 60.
|
|
Begin second half transformation for I= 70.
|
|
Begin second half transformation for I= 80.
|
|
Begin second half transformation for I= 90.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
ModeAB= 4 MOrb= 98 LenV= 33091467
|
|
LASXX= 12072271 LTotXX= 12072271 LenRXX= 12072271
|
|
LTotAB= 0 MaxLAS= 8804565 LenRXY= 0
|
|
NonZer= 24144542 LenScr= 36765696 LnRSAI= 17431260
|
|
LnScr1= 26673152 LExtra= 0 Total= 92942379
|
|
MaxDsk= -1 SrtSym= T ITran= 5
|
|
DoSDTr: NPSUse= 8
|
|
JobTyp=2 Pass 1: I= 1 to 98.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Begin second half transformation for I= 10.
|
|
Begin second half transformation for I= 20.
|
|
Begin second half transformation for I= 30.
|
|
Begin second half transformation for I= 40.
|
|
Begin second half transformation for I= 50.
|
|
Begin second half transformation for I= 60.
|
|
Begin second half transformation for I= 70.
|
|
Begin second half transformation for I= 80.
|
|
Begin second half transformation for I= 90.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
Spin components of T(2) and E(2):
|
|
alpha-alpha T2 = 0.4280007545D-01 E2= -0.1132418773D+00
|
|
alpha-beta T2 = 0.2177146357D+00 E2= -0.6081339788D+00
|
|
beta-beta T2 = 0.4280007545D-01 E2= -0.1132418773D+00
|
|
ANorm= 0.1141628130D+01
|
|
E2 = -0.8346177335D+00 EUMP2 = -0.26353762867800D+03
|
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
|
E(PUHF)= -0.26270301094D+03 E(PMP2)= -0.26353762868D+03
|
|
Leave Link 804 at Tue Nov 3 18:03:16 2020, MaxMem= 33554432 cpu: 3679.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l916.exe)
|
|
CIDS: MDV= 33554432.
|
|
Frozen-core window: NFC= 6 NFV= 0.
|
|
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
|
Using original routines for 1st iteration, S=F.
|
|
Using DO4UQ or CC4UQ for 2nd and later iterations.
|
|
MP4(SDTQ)
|
|
=========
|
|
E(PMP3)= -0.26355666630D+03
|
|
MP4(D)= -0.22611214D-01
|
|
MP4(S)= -0.74838086D-02
|
|
MP4(R+Q)= 0.23758498D-01
|
|
Time for triples= 799.03 seconds.
|
|
MP4(T)= -0.42915211D-01
|
|
E3= -0.19037621D-01 EUMP3= -0.26355666630D+03
|
|
E4(DQ)= 0.11472839D-02 UMP4(DQ)= -0.26355551901D+03
|
|
E4(SDQ)= -0.63365247D-02 UMP4(SDQ)= -0.26356300282D+03
|
|
E4(SDTQ)= -0.49251735D-01 UMP4(SDTQ)= -0.26360591803D+03
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
E(VAR1)= -0.26335799880D+03 E(CISD,4)= -0.26333360942D+03
|
|
Largest amplitude= 7.86D-02
|
|
|
|
S**2, projected HF & approx projected MPn energies after annihilation of
|
|
unwanted spin states (see manual for definitions):
|
|
|
|
spins (S**2,0) (S**2,1) PUHF PMP2 PMP3 PMP4
|
|
annihilated
|
|
s+1 0.00000 0.00000 -262.703011 -263.537629 -263.556666 -263.605918
|
|
s+1,s+2 0.00000 0.00000 -262.703011 -263.537629 -263.556666 -263.605918
|
|
s+1 to s+3 0.00000 0.00000 -262.703011 -263.537629 -263.556666 -263.605918
|
|
s+1 to s+4 0.00000 0.00000 -262.703011 -263.537629 -263.556666 -263.605918
|
|
s+1 to s+5 0.00000 0.00000 -262.703011
|
|
s+1 to s+6 0.00000 0.00000 -262.703011
|
|
|
|
Leave Link 916 at Tue Nov 3 18:20:14 2020, MaxMem= 33554432 cpu: 1016.8
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l915.exe)
|
|
UMP5: MDV= 33554432.
|
|
Frozen-core window: NFC= 6 NFV= 0.
|
|
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
|
MP5
|
|
===
|
|
Saving the triples amplitudes on disk, using 973326060 words of disk space.
|
|
Time for triples= 3848.27 seconds.
|
|
Disk space used for TT scratch files : 1929781125 words
|
|
E5TTaaa = 0.49878697D-05
|
|
Memory failure in Transp: NI= 83 NJ= 23250375 MDV= 33554236.
|
|
Error termination via Lnk1e in /share/apps/gaussian/g09d01/nehalem/g09/l915.exe at Wed Nov 4 00:26:19 2020.
|
|
Job cpu time: 0 days 7 hours 32 minutes 46.3 seconds.
|
|
File lengths (MBytes): RWF= 52771 Int= 0 D2E= 0 Chk= 1 Scr= 1
|