611 lines
32 KiB
Plaintext
611 lines
32 KiB
Plaintext
Entering Gaussian System, Link 0=g09
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Input=C2H2.inp
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Output=C2H2.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-187774.inp" -scrdir="/mnt/beegfs/tmpdir/41552/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 187775.
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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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26-Mar-2019
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******************************************
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-------------------------------------
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#p ROCCSD(T) cc-pVTZ 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=1,11=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 Tue Mar 26 10:59:07 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 = 1
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C
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C 1 CC
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X 2 1. 1 90.
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H 2 CH 3 90. 1 180. 0
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X 1 1. 2 90. 3 180. 0
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H 1 CH 5 90. 2 180. 0
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Variables:
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CC 1.19891
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CH 1.06217
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NAtoms= 4 NQM= 4 NQMF= 0 NMMI= 0 NMMIF= 0
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NMic= 0 NMicF= 0.
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Isotopes and Nuclear Properties:
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(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
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in nuclear magnetons)
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Atom 1 2 3 4
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IAtWgt= 12 12 1 1
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AtmWgt= 12.0000000 12.0000000 1.0078250 1.0078250
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NucSpn= 0 0 1 1
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AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000
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NQMom= 0.0000000 0.0000000 0.0000000 0.0000000
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NMagM= 0.0000000 0.0000000 2.7928460 2.7928460
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AtZNuc= 6.0000000 6.0000000 1.0000000 1.0000000
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Leave Link 101 at Tue Mar 26 10:59:07 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
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Input orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 6 0 0.000000 0.000000 0.000000
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2 6 0 0.000000 0.000000 1.198909
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3 1 0 0.000000 0.000000 2.261078
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4 1 0 0.000000 0.000000 -1.062169
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---------------------------------------------------------------------
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Distance matrix (angstroms):
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1 2 3 4
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1 C 0.000000
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2 C 1.198909 0.000000
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3 H 2.261078 1.062169 0.000000
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4 H 1.062169 2.261078 3.323247 0.000000
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Stoichiometry C2H2
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Framework group D*H[C*(HC.CH)]
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Deg. of freedom 2
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Full point group D*H NOp 8
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Largest Abelian subgroup D2H NOp 8
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Largest concise Abelian subgroup C2 NOp 2
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Standard orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 6 0 0.000000 0.000000 0.599454
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2 6 0 0.000000 0.000000 -0.599454
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3 1 0 0.000000 0.000000 -1.661623
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4 1 0 0.000000 0.000000 1.661623
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---------------------------------------------------------------------
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Rotational constants (GHZ): 0.0000000 35.6164441 35.6164441
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Leave Link 202 at Tue Mar 26 10:59:07 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-pVTZ (5D, 7F)
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Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
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Ernie: 6 primitive shells out of 68 were deleted.
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AO basis set (Overlap normalization):
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Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 1.132804456181
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0.8236000000D+04 0.5419783203D-03
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0.1235000000D+04 0.4192873817D-02
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0.2808000000D+03 0.2152216205D-01
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0.7927000000D+02 0.8353432195D-01
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0.2559000000D+02 0.2395828457D+00
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0.8997000000D+01 0.4428528419D+00
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0.3319000000D+01 0.3517995618D+00
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Atom C1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 1.132804456181
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0.2808000000D+03 -0.5949224937D-04
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0.7927000000D+02 -0.1148158310D-02
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0.2559000000D+02 -0.1001913745D-01
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0.8997000000D+01 -0.6121949230D-01
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0.3319000000D+01 -0.1732698541D+00
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0.3643000000D+00 0.1072915192D+01
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Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 1.132804456181
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0.9059000000D+00 0.1000000000D+01
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Atom C1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 1.132804456181
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0.1285000000D+00 0.1000000000D+01
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Atom C1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 1.132804456181
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0.1871000000D+02 0.3942638716D-01
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0.4133000000D+01 0.2440889849D+00
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0.1200000000D+01 0.8154920089D+00
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Atom C1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 1.132804456181
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0.3827000000D+00 0.1000000000D+01
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Atom C1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 1.132804456181
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0.1209000000D+00 0.1000000000D+01
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Atom C1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 1.132804456181
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0.1097000000D+01 0.1000000000D+01
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Atom C1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 1.132804456181
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0.3180000000D+00 0.1000000000D+01
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Atom C1 Shell 10 F 1 bf 24 - 30 0.000000000000 0.000000000000 1.132804456181
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0.7610000000D+00 0.1000000000D+01
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Atom C2 Shell 11 S 7 bf 31 - 31 0.000000000000 0.000000000000 -1.132804456181
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0.8236000000D+04 0.5419783203D-03
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0.1235000000D+04 0.4192873817D-02
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0.2808000000D+03 0.2152216205D-01
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0.7927000000D+02 0.8353432195D-01
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0.2559000000D+02 0.2395828457D+00
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0.8997000000D+01 0.4428528419D+00
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0.3319000000D+01 0.3517995618D+00
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Atom C2 Shell 12 S 6 bf 32 - 32 0.000000000000 0.000000000000 -1.132804456181
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0.2808000000D+03 -0.5949224937D-04
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0.7927000000D+02 -0.1148158310D-02
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0.2559000000D+02 -0.1001913745D-01
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0.8997000000D+01 -0.6121949230D-01
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0.3319000000D+01 -0.1732698541D+00
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0.3643000000D+00 0.1072915192D+01
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Atom C2 Shell 13 S 1 bf 33 - 33 0.000000000000 0.000000000000 -1.132804456181
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0.9059000000D+00 0.1000000000D+01
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Atom C2 Shell 14 S 1 bf 34 - 34 0.000000000000 0.000000000000 -1.132804456181
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0.1285000000D+00 0.1000000000D+01
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Atom C2 Shell 15 P 3 bf 35 - 37 0.000000000000 0.000000000000 -1.132804456181
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0.1871000000D+02 0.3942638716D-01
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0.4133000000D+01 0.2440889849D+00
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0.1200000000D+01 0.8154920089D+00
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Atom C2 Shell 16 P 1 bf 38 - 40 0.000000000000 0.000000000000 -1.132804456181
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0.3827000000D+00 0.1000000000D+01
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Atom C2 Shell 17 P 1 bf 41 - 43 0.000000000000 0.000000000000 -1.132804456181
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0.1209000000D+00 0.1000000000D+01
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Atom C2 Shell 18 D 1 bf 44 - 48 0.000000000000 0.000000000000 -1.132804456181
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0.1097000000D+01 0.1000000000D+01
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Atom C2 Shell 19 D 1 bf 49 - 53 0.000000000000 0.000000000000 -1.132804456181
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0.3180000000D+00 0.1000000000D+01
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Atom C2 Shell 20 F 1 bf 54 - 60 0.000000000000 0.000000000000 -1.132804456181
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0.7610000000D+00 0.1000000000D+01
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Atom H3 Shell 21 S 3 bf 61 - 61 0.000000000000 0.000000000000 -3.140013105303
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0.3387000000D+02 0.2549486323D-01
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0.5095000000D+01 0.1903627659D+00
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0.1159000000D+01 0.8521620222D+00
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Atom H3 Shell 22 S 1 bf 62 - 62 0.000000000000 0.000000000000 -3.140013105303
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0.3258000000D+00 0.1000000000D+01
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Atom H3 Shell 23 S 1 bf 63 - 63 0.000000000000 0.000000000000 -3.140013105303
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0.1027000000D+00 0.1000000000D+01
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Atom H3 Shell 24 P 1 bf 64 - 66 0.000000000000 0.000000000000 -3.140013105303
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0.1407000000D+01 0.1000000000D+01
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Atom H3 Shell 25 P 1 bf 67 - 69 0.000000000000 0.000000000000 -3.140013105303
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0.3880000000D+00 0.1000000000D+01
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Atom H3 Shell 26 D 1 bf 70 - 74 0.000000000000 0.000000000000 -3.140013105303
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0.1057000000D+01 0.1000000000D+01
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Atom H4 Shell 27 S 3 bf 75 - 75 0.000000000000 0.000000000000 3.140013105303
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0.3387000000D+02 0.2549486323D-01
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0.5095000000D+01 0.1903627659D+00
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0.1159000000D+01 0.8521620222D+00
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Atom H4 Shell 28 S 1 bf 76 - 76 0.000000000000 0.000000000000 3.140013105303
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0.3258000000D+00 0.1000000000D+01
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Atom H4 Shell 29 S 1 bf 77 - 77 0.000000000000 0.000000000000 3.140013105303
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0.1027000000D+00 0.1000000000D+01
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Atom H4 Shell 30 P 1 bf 78 - 80 0.000000000000 0.000000000000 3.140013105303
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0.1407000000D+01 0.1000000000D+01
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Atom H4 Shell 31 P 1 bf 81 - 83 0.000000000000 0.000000000000 3.140013105303
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0.3880000000D+00 0.1000000000D+01
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Atom H4 Shell 32 D 1 bf 84 - 88 0.000000000000 0.000000000000 3.140013105303
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0.1057000000D+01 0.1000000000D+01
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There are 24 symmetry adapted cartesian basis functions of AG symmetry.
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There are 4 symmetry adapted cartesian basis functions of B1G symmetry.
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There are 11 symmetry adapted cartesian basis functions of B2G symmetry.
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There are 11 symmetry adapted cartesian basis functions of B3G symmetry.
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There are 4 symmetry adapted cartesian basis functions of AU symmetry.
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There are 24 symmetry adapted cartesian basis functions of B1U symmetry.
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There are 11 symmetry adapted cartesian basis functions of B2U symmetry.
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There are 11 symmetry adapted cartesian basis functions of B3U symmetry.
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There are 20 symmetry adapted basis functions of AG symmetry.
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There are 4 symmetry adapted basis functions of B1G symmetry.
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There are 10 symmetry adapted basis functions of B2G symmetry.
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There are 10 symmetry adapted basis functions of B3G symmetry.
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There are 4 symmetry adapted basis functions of AU symmetry.
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There are 20 symmetry adapted basis functions of B1U symmetry.
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There are 10 symmetry adapted basis functions of B2U symmetry.
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There are 10 symmetry adapted basis functions of B3U symmetry.
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88 basis functions, 138 primitive gaussians, 100 cartesian basis functions
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7 alpha electrons 7 beta electrons
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nuclear repulsion energy 24.8359060173 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= 4 NActive= 4 NUniq= 2 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 Mar 26 10:59:07 2019, MaxMem= 33554432 cpu: 0.0
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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= 88 RedAO= T EigKep= 1.76D-04 NBF= 20 4 10 10 4 20 10 10
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NBsUse= 88 1.00D-06 EigRej= -1.00D+00 NBFU= 20 4 10 10 4 20 10 10
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Leave Link 302 at Tue Mar 26 10:59:07 2019, MaxMem= 33554432 cpu: 0.1
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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 Mar 26 10:59:08 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 1.03D-01 ExpMax= 8.24D+03 ExpMxC= 2.81D+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= -76.9868368580933
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JPrj=0 DoOrth=F DoCkMO=F.
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Initial guess orbital symmetries:
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Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU)
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Virtual (PIG) (PIG) (SGU) (SGG) (SGG) (SGU) (PIU) (PIU)
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(PIG) (PIG) (SGU) (SGG) (DLTG) (DLTG) (PIU) (PIU)
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(SGG) (SGU) (DLTU) (DLTU) (SGU) (PIG) (PIG) (SGG)
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(PIU) (PIU) (SGU) (PIG) (PIG) (SGG) (SGU) (PIU)
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(PIU) (SGG) (DLTG) (DLTG) (PIG) (PIG) (SGU) (PHIU)
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(PHIU) (PIU) (PIU) (SGG) (DLTG) (DLTG) (PIG) (PIG)
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(SGG) (SGU) (PHIG) (PHIG) (DLTU) (DLTU) (PIU)
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(PIU) (DLTU) (DLTU) (SGU) (DLTG) (DLTG) (PIG)
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(PIG) (PIU) (PIU) (SGG) (DLTU) (DLTU) (SGU) (PIG)
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(PIG) (SGG) (PIU) (PIU) (SGU) (PIG) (PIG) (SGU)
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(SGG) (SGG) (SGU)
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The electronic state of the initial guess is 1-SGG.
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Leave Link 401 at Tue Mar 26 10:59:08 2019, MaxMem= 33554432 cpu: 0.1
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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=9711580.
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IVT= 50218 IEndB= 50218 NGot= 33554432 MDV= 31491771
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LenX= 31491771 LenY= 31481330
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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
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
|
|
NMat0= 1 NMatS0= 3916 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
|
|
Cycle 1 Pass 1 IDiag 1:
|
|
E= -76.7174929220905
|
|
DIIS: error= 5.46D-02 at cycle 1 NSaved= 1.
|
|
NSaved= 1 IEnMin= 1 EnMin= -76.7174929220905 IErMin= 1 ErrMin= 5.46D-02
|
|
ErrMax= 5.46D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-01 BMatP= 1.97D-01
|
|
IDIUse=3 WtCom= 4.54D-01 WtEn= 5.46D-01
|
|
Coeff-Com: 0.100D+01
|
|
Coeff-En: 0.100D+01
|
|
Coeff: 0.100D+01
|
|
Gap= 0.503 Goal= None Shift= 0.000
|
|
GapD= 0.503 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
|
|
RMSDP=2.87D-03 MaxDP=4.13D-02 OVMax= 1.45D-01
|
|
|
|
Cycle 2 Pass 1 IDiag 1:
|
|
E= -76.8352515540235 Delta-E= -0.117758631933 Rises=F Damp=F
|
|
DIIS: error= 2.13D-02 at cycle 2 NSaved= 2.
|
|
NSaved= 2 IEnMin= 2 EnMin= -76.8352515540235 IErMin= 2 ErrMin= 2.13D-02
|
|
ErrMax= 2.13D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-02 BMatP= 1.97D-01
|
|
IDIUse=3 WtCom= 7.87D-01 WtEn= 2.13D-01
|
|
Coeff-Com: 0.163D+00 0.837D+00
|
|
Coeff-En: 0.000D+00 0.100D+01
|
|
Coeff: 0.128D+00 0.872D+00
|
|
Gap= 0.584 Goal= None Shift= 0.000
|
|
RMSDP=8.21D-04 MaxDP=1.20D-02 DE=-1.18D-01 OVMax= 4.40D-02
|
|
|
|
Cycle 3 Pass 1 IDiag 1:
|
|
E= -76.8491911385693 Delta-E= -0.013939584546 Rises=F Damp=F
|
|
DIIS: error= 4.48D-03 at cycle 3 NSaved= 3.
|
|
NSaved= 3 IEnMin= 3 EnMin= -76.8491911385693 IErMin= 3 ErrMin= 4.48D-03
|
|
ErrMax= 4.48D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.86D-04 BMatP= 1.65D-02
|
|
IDIUse=3 WtCom= 9.55D-01 WtEn= 4.48D-02
|
|
Coeff-Com: -0.222D-01 0.115D+00 0.907D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.212D-01 0.110D+00 0.911D+00
|
|
Gap= 0.562 Goal= None Shift= 0.000
|
|
RMSDP=1.52D-04 MaxDP=2.07D-03 DE=-1.39D-02 OVMax= 7.07D-03
|
|
|
|
Cycle 4 Pass 1 IDiag 1:
|
|
E= -76.8497419249429 Delta-E= -0.000550786374 Rises=F Damp=F
|
|
DIIS: error= 2.85D-04 at cycle 4 NSaved= 4.
|
|
NSaved= 4 IEnMin= 4 EnMin= -76.8497419249429 IErMin= 4 ErrMin= 2.85D-04
|
|
ErrMax= 2.85D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-06 BMatP= 5.86D-04
|
|
IDIUse=3 WtCom= 9.97D-01 WtEn= 2.85D-03
|
|
Coeff-Com: 0.303D-02-0.233D-01-0.149D+00 0.117D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.302D-02-0.233D-01-0.148D+00 0.117D+01
|
|
Gap= 0.562 Goal= None Shift= 0.000
|
|
RMSDP=2.90D-05 MaxDP=7.74D-04 DE=-5.51D-04 OVMax= 5.82D-04
|
|
|
|
Cycle 5 Pass 1 IDiag 1:
|
|
E= -76.8497450610221 Delta-E= -0.000003136079 Rises=F Damp=F
|
|
DIIS: error= 4.80D-05 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -76.8497450610221 IErMin= 5 ErrMin= 4.80D-05
|
|
ErrMax= 4.80D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.02D-08 BMatP= 1.77D-06
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.856D-04 0.102D-02 0.788D-02-0.206D+00 0.120D+01
|
|
Coeff: -0.856D-04 0.102D-02 0.788D-02-0.206D+00 0.120D+01
|
|
Gap= 0.562 Goal= None Shift= 0.000
|
|
RMSDP=5.44D-06 MaxDP=1.37D-04 DE=-3.14D-06 OVMax= 1.36D-04
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
E= -76.8497451582150 Delta-E= -0.000000097193 Rises=F Damp=F
|
|
DIIS: error= 4.17D-06 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -76.8497451582150 IErMin= 6 ErrMin= 4.17D-06
|
|
ErrMax= 4.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.49D-10 BMatP= 5.02D-08
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.363D-04 0.285D-03 0.167D-02 0.952D-02-0.171D+00 0.116D+01
|
|
Coeff: -0.363D-04 0.285D-03 0.167D-02 0.952D-02-0.171D+00 0.116D+01
|
|
Gap= 0.562 Goal= None Shift= 0.000
|
|
RMSDP=6.04D-07 MaxDP=1.25D-05 DE=-9.72D-08 OVMax= 1.59D-05
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
E= -76.8497451592563 Delta-E= -0.000000001041 Rises=F Damp=F
|
|
DIIS: error= 7.83D-07 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -76.8497451592563 IErMin= 7 ErrMin= 7.83D-07
|
|
ErrMax= 7.83D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-11 BMatP= 5.49D-10
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.451D-05-0.495D-04-0.345D-03 0.654D-03 0.167D-01-0.238D+00
|
|
Coeff-Com: 0.122D+01
|
|
Coeff: 0.451D-05-0.495D-04-0.345D-03 0.654D-03 0.167D-01-0.238D+00
|
|
Coeff: 0.122D+01
|
|
Gap= 0.562 Goal= None Shift= 0.000
|
|
RMSDP=8.00D-08 MaxDP=1.30D-06 DE=-1.04D-09 OVMax= 2.33D-06
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
E= -76.8497451592819 Delta-E= -0.000000000026 Rises=F Damp=F
|
|
DIIS: error= 1.47D-07 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -76.8497451592819 IErMin= 8 ErrMin= 1.47D-07
|
|
ErrMax= 1.47D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-13 BMatP= 1.16D-11
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.994D-06 0.124D-04 0.838D-04-0.245D-03-0.368D-02 0.632D-01
|
|
Coeff-Com: -0.408D+00 0.135D+01
|
|
Coeff: -0.994D-06 0.124D-04 0.838D-04-0.245D-03-0.368D-02 0.632D-01
|
|
Coeff: -0.408D+00 0.135D+01
|
|
Gap= 0.562 Goal= None Shift= 0.000
|
|
RMSDP=9.56D-09 MaxDP=1.20D-07 DE=-2.57D-11 OVMax= 4.51D-07
|
|
|
|
SCF Done: E(ROHF) = -76.8497451593 A.U. after 8 cycles
|
|
NFock= 8 Conv=0.96D-08 -V/T= 2.0019
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 7.670615181685D+01 PE=-2.285313645527D+02 EE= 5.013956155924D+01
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 0.0000, after 0.0000
|
|
Leave Link 502 at Tue Mar 26 10:59:10 2019, MaxMem= 33554432 cpu: 0.8
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
|
Windowed orbitals will be sorted by symmetry type.
|
|
GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 JSym2X=1
|
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
ExpMin= 1.03D-01 ExpMax= 8.24D+03 ExpMxC= 2.81D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
|
|
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
|
Largest valence mixing into a core orbital is 2.12D-04
|
|
Largest core mixing into a valence orbital is 4.02D-05
|
|
Largest valence mixing into a core orbital is 2.12D-04
|
|
Largest core mixing into a valence orbital is 4.02D-05
|
|
Range of M.O.s used for correlation: 3 88
|
|
NBasis= 88 NAE= 7 NBE= 7 NFC= 2 NFV= 0
|
|
NROrb= 86 NOA= 5 NOB= 5 NVA= 81 NVB= 81
|
|
|
|
**** Warning!!: The largest alpha MO coefficient is 0.35551533D+02
|
|
|
|
|
|
**** Warning!!: The largest beta MO coefficient is 0.35551533D+02
|
|
|
|
Singles contribution to E2= -0.7848740604D-14
|
|
Leave Link 801 at Tue Mar 26 10:59:11 2019, MaxMem= 33554432 cpu: 0.5
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
|
Semi-Direct transformation.
|
|
ModeAB= 4 MOrb= 5 LenV= 33158836
|
|
LASXX= 197578 LTotXX= 197578 LenRXX= 404909
|
|
LTotAB= 207331 MaxLAS= 1186800 LenRXY= 0
|
|
NonZer= 602487 LenScr= 1441792 LnRSAI= 1186800
|
|
LnScr1= 2359296 LExtra= 0 Total= 5392797
|
|
MaxDsk= -1 SrtSym= T 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= 4 MOrb= 5 LenV= 33158836
|
|
LASXX= 197578 LTotXX= 197578 LenRXX= 380913
|
|
LTotAB= 183335 MaxLAS= 1186800 LenRXY= 0
|
|
NonZer= 578491 LenScr= 1441792 LnRSAI= 1186800
|
|
LnScr1= 2359296 LExtra= 0 Total= 5368801
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=2 Pass 1: I= 1 to 5.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
Spin components of T(2) and E(2):
|
|
alpha-alpha T2 = 0.1423934872D-01 E2= -0.3573374387D-01
|
|
alpha-beta T2 = 0.8761172427D-01 E2= -0.2376941026D+00
|
|
beta-beta T2 = 0.1423934872D-01 E2= -0.3573374387D-01
|
|
ANorm= 0.1056451808D+01
|
|
E2 = -0.3091615903D+00 EUMP2 = -0.77158906749591D+02
|
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
|
E(PUHF)= -0.76849745159D+02 E(PMP2)= -0.77158906750D+02
|
|
Leave Link 804 at Tue Mar 26 10:59:13 2019, MaxMem= 33554432 cpu: 1.5
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
|
CIDS: MDV= 33554432.
|
|
Frozen-core window: NFC= 2 NFV= 0.
|
|
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
|
Using original routines for 1st iteration, S=T.
|
|
Using DD4UQ or CC4UQ for 2nd and later iterations.
|
|
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=9623768.
|
|
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= 3916 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= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
MP4(R+Q)= 0.19078568D-01
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 8.1222696D-02 conv= 1.00D-05.
|
|
RLE energy= -0.3001508271
|
|
E3= -0.97972943D-02 EROMP3= -0.77168704044D+02
|
|
E4(SDQ)= -0.24509135D-02 ROMP4(SDQ)= -0.77171154957D+02
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.29988032 E(Corr)= -77.149625476
|
|
NORM(A)= 0.10523377D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 3.2840788D-01 conv= 1.00D-05.
|
|
RLE energy= -0.3032387454
|
|
DE(Corr)= -0.30960794 E(CORR)= -77.159353096 Delta=-9.73D-03
|
|
NORM(A)= 0.10534990D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 2.4545537D-01 conv= 1.00D-05.
|
|
RLE energy= -0.3138099734
|
|
DE(Corr)= -0.31267348 E(CORR)= -77.162418635 Delta=-3.07D-03
|
|
NORM(A)= 0.10589056D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 1.2708114D-01 conv= 1.00D-05.
|
|
RLE energy= -0.3205192358
|
|
DE(Corr)= -0.31677283 E(CORR)= -77.166517990 Delta=-4.10D-03
|
|
NORM(A)= 0.10644590D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 1.6459140D-02 conv= 1.00D-05.
|
|
RLE energy= -0.3215544810
|
|
DE(Corr)= -0.32095272 E(CORR)= -77.170697879 Delta=-4.18D-03
|
|
NORM(A)= 0.10655538D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 3.6068708D-03 conv= 1.00D-05.
|
|
RLE energy= -0.3214045553
|
|
DE(Corr)= -0.32146031 E(CORR)= -77.171205468 Delta=-5.08D-04
|
|
NORM(A)= 0.10654806D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 7.2751758D-04 conv= 1.00D-05.
|
|
RLE energy= -0.3213982237
|
|
DE(Corr)= -0.32140071 E(CORR)= -77.171145872 Delta= 5.96D-05
|
|
NORM(A)= 0.10654795D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 1.9757025D-04 conv= 1.00D-05.
|
|
RLE energy= -0.3214021525
|
|
DE(Corr)= -0.32140278 E(CORR)= -77.171147941 Delta=-2.07D-06
|
|
NORM(A)= 0.10654801D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 5.8178519D-05 conv= 1.00D-05.
|
|
RLE energy= -0.3214016001
|
|
DE(Corr)= -0.32140124 E(CORR)= -77.171146399 Delta= 1.54D-06
|
|
NORM(A)= 0.10654801D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|