1392 lines
81 KiB
Plaintext
1392 lines
81 KiB
Plaintext
Entering Gaussian System, Link 0=g09
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Input=h-h-endiin-zzz-1b2-f01a-631s.gjf
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Output=h-h-endiin-zzz-1b2-f01a-631s.log
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Initial command:
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/opt/g09/l1.exe /scratch/g09/Gau-14403.inp -scrdir=/scratch/g09/
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Entering Link 1 = /opt/g09/l1.exe PID= 14405.
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Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc.
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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 A.02,
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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, 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, 2009.
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******************************************
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Gaussian 09: EM64L-G09RevA.02 11-Jun-2009
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24-Feb-2015
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******************************************
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%chk=h-h-endiin-zzz-1b2-f01a
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%mem=5000MB
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%nprocshared=8
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Will use up to 8 processors via shared memory.
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----------------------------------------------------------------------
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#p freq 6-31g* rb2plypd=fc temperature=298.15 pressure=1.000 scale=1.0
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00
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----------------------------------------------------------------------
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1/10=4,30=1,38=1,111=298150,112=1000,113=1000000/1,3;
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2/12=2,17=6,18=5,40=1/2;
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3/5=1,6=6,7=1,11=1,16=1,25=1,30=1,71=2,74=-49,116=1/1,2,3;
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4//1;
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5/5=2,38=5,98=1/2;
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8/6=3,8=1,10=2,19=11,30=-1/1;
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9/15=3,16=-3/6;
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11/6=1,8=1,15=11,17=12,24=-1,27=1,28=-2,29=300,32=6,42=3/1,2,10;
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10/6=2,21=1/2;
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8/6=4,8=1,10=2,19=11,30=-1/11,4;
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10/5=1,20=4/2;
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11/12=2,14=11,16=1,17=2,28=-2,42=3/2,10,12;
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6/7=2,8=2,9=2,10=2/1;
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7/8=1,10=1,12=2,25=1,44=2/1,2,3,16;
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1/10=4,30=1/3;
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99//99;
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Leave Link 1 at Tue Feb 24 16:23:37 2015, MaxMem= 655360000 cpu: 0.4
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(Enter /opt/g09/l101.exe)
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---
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xxx
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---
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Symbolic Z-matrix:
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Charge = 0 Multiplicity = 1
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C -1.19931 -0.72601 -0.00103
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C -1.19894 0.72639 0.0009
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C 1.19898 -0.7263 -0.00058
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H 2.17 -1.20863 -0.00133
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C 1.19938 0.72586 0.00076
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H 2.17066 1.20768 0.00103
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C 0.00025 1.37512 -0.0015
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C -0.00034 -1.37503 0.00139
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H -2.17009 1.20854 0.00312
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H -2.17067 -1.20772 -0.00243
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NAtoms= 10 NQM= 10 NQMF= 0 NMic= 0 NMicF= 0 NTot= 10.
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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 1 12 1 12 12 1 1
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AtmWgt= 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250
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NucSpn= 0 0 0 1 0 1 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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NMagM= 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 0.0000000 2.7928460 2.7928460
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Leave Link 101 at Tue Feb 24 16:23:37 2015, MaxMem= 655360000 cpu: 0.2
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(Enter /opt/g09/l103.exe)
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GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
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Berny optimization.
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Initialization pass.
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Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07
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Number of steps in this run= 2 maximum allowed number of steps= 2.
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GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
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Leave Link 103 at Tue Feb 24 16:23:37 2015, MaxMem= 655360000 cpu: 0.1
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(Enter /opt/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 -1.199313 -0.726013 -0.001026
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2 6 0 -1.198941 0.726387 0.000898
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3 6 0 1.198980 -0.726303 -0.000584
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4 1 0 2.170003 -1.208633 -0.001334
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5 6 0 1.199384 0.725863 0.000757
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6 1 0 2.170655 1.207675 0.001028
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7 6 0 0.000247 1.375122 -0.001496
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8 6 0 -0.000341 -1.375033 0.001386
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9 1 0 -2.170086 1.208544 0.003121
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10 1 0 -2.170667 -1.207721 -0.002427
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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 1.452401 0.000000
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3 C 2.398293 2.803629 0.000000
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4 H 3.403706 3.885111 1.084218 0.000000
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5 C 2.803871 2.398325 1.452167 2.164343 0.000000
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6 H 3.885336 3.403794 2.164353 2.416309 1.084209
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7 C 2.419445 1.363420 2.419287 3.373964 1.363625
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8 C 1.363366 2.419216 1.363534 2.176715 2.419319
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9 H 2.164469 1.084252 3.885132 4.967810 3.403868
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10 H 1.084239 2.164494 3.403864 4.340670 3.885357
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6 7 8 9 10
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6 H 0.000000
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7 C 2.176859 0.000000
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8 C 3.373960 2.750157 0.000000
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9 H 4.340742 2.176721 3.373821 0.000000
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10 H 4.968020 3.374010 2.176769 2.416271 0.000000
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Stoichiometry C6H4
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Framework group C1[X(C6H4)]
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Deg. of freedom 24
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Full point group C1 NOp 1
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Largest Abelian subgroup C1 NOp 1
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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 6 0 -1.199313 -0.726013 -0.001026
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2 6 0 -1.198941 0.726387 0.000898
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3 6 0 1.198980 -0.726303 -0.000584
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4 1 0 2.170003 -1.208633 -0.001334
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5 6 0 1.199384 0.725863 0.000757
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6 1 0 2.170655 1.207675 0.001028
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7 6 0 0.000247 1.375122 -0.001496
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8 6 0 -0.000341 -1.375033 0.001386
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9 1 0 -2.170086 1.208544 0.003121
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10 1 0 -2.170667 -1.207721 -0.002427
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---------------------------------------------------------------------
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Rotational constants (GHZ): 6.5998896 5.7421668 3.0706158
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Leave Link 202 at Tue Feb 24 16:23:38 2015, MaxMem= 655360000 cpu: 0.3
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(Enter /opt/g09/l301.exe)
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Standard basis: 6-31G(d) (6D, 7F)
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Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
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There are 98 symmetry adapted basis functions of A symmetry.
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Integral buffers will be 131072 words long.
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Raffenetti 1 integral format.
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Two-electron integral symmetry is turned on.
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98 basis functions, 184 primitive gaussians, 98 cartesian basis functions
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20 alpha electrons 20 beta electrons
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nuclear repulsion energy 185.0971528056 Hartrees.
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IExCor= 419 DFT=T Ex+Corr=B2PLYPD ExCW=0 ScaHFX= 0.530000
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ScaDFX= 0.470000 0.470000 0.730000 0.730000 ScalE2= 0.270000 0.270000
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IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0
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NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
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R6Disp: Dispersion energy = -0.0027927836 Hartrees.
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Nuclear repulsion after empirical dispersion term = 185.0943600220 Hartrees.
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Leave Link 301 at Tue Feb 24 16:23:38 2015, MaxMem= 655360000 cpu: 0.4
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(Enter /opt/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= 98 RedAO= T NBF= 98
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NBsUse= 98 1.00D-06 NBFU= 98
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Precomputing XC quadrature grid using
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IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10.
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NRdTot= 618 NPtTot= 78028 NUsed= 82497 NTot= 82529
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NSgBfM= 98 98 98 98 98 NAtAll= 10 10.
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Leave Link 302 at Tue Feb 24 16:23:38 2015, MaxMem= 655360000 cpu: 1.9
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(Enter /opt/g09/l303.exe)
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DipDrv: MaxL=1.
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Leave Link 303 at Tue Feb 24 16:23:38 2015, MaxMem= 655360000 cpu: 0.5
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(Enter /opt/g09/l401.exe)
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Harris functional with IExCor= 419 diagonalized for initial guess.
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ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
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HarFok: IExCor= 419 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1
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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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Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0
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NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
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I1Cent= 4 NGrid= 0.
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Petite list used in FoFCou.
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Harris En= -230.887990666778
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Initial guess orbital symmetries:
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Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
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(A) (A) (A) (A) (A) (A) (A) (A)
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Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
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(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
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(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
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(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
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(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
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(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
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(A) (A) (A) (A) (A) (A)
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The electronic state of the initial guess is 1-A.
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Leave Link 401 at Tue Feb 24 16:23:39 2015, MaxMem= 655360000 cpu: 4.0
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(Enter /opt/g09/l502.exe)
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Closed shell SCF:
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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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Using DIIS extrapolation, IDIIS= 1040.
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Integral symmetry usage will be decided dynamically.
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82394 words used for storage of precomputed grid.
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Keep R1 ints in memory in canonical form, NReq=12817088.
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IEnd= 130874 IEndB= 130874 NGot= 655360000 MDV= 643486915
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LenX= 643486915 LenY= 643476870
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Symmetry not used in FoFDir.
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MinBra= 0 MaxBra= 2 Meth= 1.
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IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0.
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Integral accuracy reduced to 1.0D-05 until final iterations.
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Cycle 1 Pass 0 IDiag 1:
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E= -230.153247379699
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DIIS: error= 5.44D-02 at cycle 1 NSaved= 1.
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NSaved= 1 IEnMin= 1 EnMin= -230.153247379699 IErMin= 1 ErrMin= 5.44D-02
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ErrMax= 5.44D-02 EMaxC= 1.00D-01 BMatC= 1.47D-01 BMatP= 1.47D-01
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IDIUse=3 WtCom= 4.56D-01 WtEn= 5.44D-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= 0.145 Goal= None Shift= 0.000
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GapD= 0.145 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
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Damping current iteration by 5.00D-01
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RMSDP=8.72D-03 MaxDP=1.36D-01 OVMax= 1.25D-01
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Cycle 2 Pass 0 IDiag 1:
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E= -230.235613464199 Delta-E= -0.082366084500 Rises=F Damp=T
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DIIS: error= 1.47D-02 at cycle 2 NSaved= 2.
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NSaved= 2 IEnMin= 2 EnMin= -230.235613464199 IErMin= 2 ErrMin= 1.47D-02
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ErrMax= 1.47D-02 EMaxC= 1.00D-01 BMatC= 1.61D-02 BMatP= 1.47D-01
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IDIUse=3 WtCom= 8.53D-01 WtEn= 1.47D-01
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Coeff-Com: -0.253D+00 0.125D+01
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Coeff-En: 0.000D+00 0.100D+01
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Coeff: -0.216D+00 0.122D+01
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Gap= 0.146 Goal= None Shift= 0.000
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RMSDP=2.37D-03 MaxDP=3.68D-02 DE=-8.24D-02 OVMax= 5.69D-02
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Cycle 3 Pass 0 IDiag 1:
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E= -230.306804482412 Delta-E= -0.071191018213 Rises=F Damp=F
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DIIS: error= 4.44D-03 at cycle 3 NSaved= 3.
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NSaved= 3 IEnMin= 3 EnMin= -230.306804482412 IErMin= 3 ErrMin= 4.44D-03
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ErrMax= 4.44D-03 EMaxC= 1.00D-01 BMatC= 1.11D-03 BMatP= 1.61D-02
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IDIUse=3 WtCom= 9.56D-01 WtEn= 4.44D-02
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Coeff-Com: -0.861D-01 0.233D+00 0.853D+00
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Coeff-En: 0.000D+00 0.000D+00 0.100D+01
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Coeff: -0.822D-01 0.223D+00 0.859D+00
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Gap= 0.148 Goal= None Shift= 0.000
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RMSDP=4.27D-04 MaxDP=5.89D-03 DE=-7.12D-02 OVMax= 1.40D-02
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Cycle 4 Pass 0 IDiag 1:
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E= -230.307517760479 Delta-E= -0.000713278067 Rises=F Damp=F
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DIIS: error= 2.43D-03 at cycle 4 NSaved= 4.
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NSaved= 4 IEnMin= 4 EnMin= -230.307517760479 IErMin= 4 ErrMin= 2.43D-03
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ErrMax= 2.43D-03 EMaxC= 1.00D-01 BMatC= 3.59D-04 BMatP= 1.11D-03
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IDIUse=3 WtCom= 9.76D-01 WtEn= 2.43D-02
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Coeff-Com: -0.242D-01 0.421D-01 0.397D+00 0.586D+00
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Coeff-En: 0.000D+00 0.000D+00 0.196D+00 0.804D+00
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Coeff: -0.236D-01 0.410D-01 0.392D+00 0.591D+00
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Gap= 0.147 Goal= None Shift= 0.000
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RMSDP=2.14D-04 MaxDP=3.35D-03 DE=-7.13D-04 OVMax= 5.97D-03
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Cycle 5 Pass 0 IDiag 1:
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E= -230.307867004837 Delta-E= -0.000349244358 Rises=F Damp=F
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DIIS: error= 3.63D-04 at cycle 5 NSaved= 5.
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NSaved= 5 IEnMin= 5 EnMin= -230.307867004837 IErMin= 5 ErrMin= 3.63D-04
|
|
ErrMax= 3.63D-04 EMaxC= 1.00D-01 BMatC= 8.02D-06 BMatP= 3.59D-04
|
|
IDIUse=3 WtCom= 9.96D-01 WtEn= 3.63D-03
|
|
Coeff-Com: -0.164D-02-0.137D-02 0.587D-01 0.176D+00 0.769D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.163D-02-0.137D-02 0.585D-01 0.175D+00 0.769D+00
|
|
Gap= 0.147 Goal= None Shift= 0.000
|
|
RMSDP=3.47D-05 MaxDP=3.76D-04 DE=-3.49D-04 OVMax= 9.11D-04
|
|
|
|
Cycle 6 Pass 0 IDiag 1:
|
|
E= -230.307874917562 Delta-E= -0.000007912725 Rises=F Damp=F
|
|
DIIS: error= 3.70D-05 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -230.307874917562 IErMin= 6 ErrMin= 3.70D-05
|
|
ErrMax= 3.70D-05 EMaxC= 1.00D-01 BMatC= 6.68D-08 BMatP= 8.02D-06
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.123D-02-0.186D-02-0.172D-01-0.349D-01-0.104D+00 0.116D+01
|
|
Coeff: 0.123D-02-0.186D-02-0.172D-01-0.349D-01-0.104D+00 0.116D+01
|
|
Gap= 0.147 Goal= None Shift= 0.000
|
|
RMSDP=9.72D-06 MaxDP=1.54D-04 DE=-7.91D-06 OVMax= 4.35D-04
|
|
|
|
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
E= -230.307884181132 Delta-E= -0.000009263569 Rises=F Damp=F
|
|
DIIS: error= 9.77D-05 at cycle 1 NSaved= 1.
|
|
NSaved= 1 IEnMin= 1 EnMin= -230.307884181132 IErMin= 1 ErrMin= 9.77D-05
|
|
ErrMax= 9.77D-05 EMaxC= 1.00D-01 BMatC= 2.35D-07 BMatP= 2.35D-07
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.100D+01
|
|
Coeff: 0.100D+01
|
|
Gap= 0.147 Goal= None Shift= 0.000
|
|
RMSDP=9.72D-06 MaxDP=1.54D-04 DE=-9.26D-06 OVMax= 1.62D-03
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
E= -230.307880849520 Delta-E= 0.000003331611 Rises=F Damp=F
|
|
DIIS: error= 3.62D-04 at cycle 2 NSaved= 2.
|
|
NSaved= 2 IEnMin= 1 EnMin= -230.307884181132 IErMin= 1 ErrMin= 9.77D-05
|
|
ErrMax= 3.62D-04 EMaxC= 1.00D-01 BMatC= 3.08D-06 BMatP= 2.35D-07
|
|
IDIUse=3 WtCom= 3.44D-01 WtEn= 6.56D-01
|
|
Coeff-Com: 0.786D+00 0.214D+00
|
|
Coeff-En: 0.863D+00 0.137D+00
|
|
Coeff: 0.836D+00 0.164D+00
|
|
Gap= 0.147 Goal= None Shift= 0.000
|
|
RMSDP=1.28D-05 MaxDP=2.95D-04 DE= 3.33D-06 OVMax= 9.83D-04
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
E= -230.307884280376 Delta-E= -0.000003430856 Rises=F Damp=F
|
|
DIIS: error= 8.31D-05 at cycle 3 NSaved= 3.
|
|
NSaved= 3 IEnMin= 3 EnMin= -230.307884280376 IErMin= 3 ErrMin= 8.31D-05
|
|
ErrMax= 8.31D-05 EMaxC= 1.00D-01 BMatC= 1.64D-07 BMatP= 2.35D-07
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.537D-01-0.333D+00 0.139D+01
|
|
Coeff: -0.537D-01-0.333D+00 0.139D+01
|
|
Gap= 0.147 Goal= None Shift= 0.000
|
|
RMSDP=3.94D-06 MaxDP=8.84D-05 DE=-3.43D-06 OVMax= 2.93D-04
|
|
|
|
Cycle 10 Pass 1 IDiag 1:
|
|
E= -230.307884477166 Delta-E= -0.000000196790 Rises=F Damp=F
|
|
DIIS: error= 3.80D-06 at cycle 4 NSaved= 4.
|
|
NSaved= 4 IEnMin= 4 EnMin= -230.307884477166 IErMin= 4 ErrMin= 3.80D-06
|
|
ErrMax= 3.80D-06 EMaxC= 1.00D-01 BMatC= 8.34D-10 BMatP= 1.64D-07
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.827D-01-0.201D+00 0.777D+00 0.507D+00
|
|
Coeff: -0.827D-01-0.201D+00 0.777D+00 0.507D+00
|
|
Gap= 0.147 Goal= None Shift= 0.000
|
|
RMSDP=4.47D-07 MaxDP=5.92D-06 DE=-1.97D-07 OVMax= 3.45D-05
|
|
|
|
Cycle 11 Pass 1 IDiag 1:
|
|
E= -230.307884479459 Delta-E= -0.000000002293 Rises=F Damp=F
|
|
DIIS: error= 3.13D-06 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -230.307884479459 IErMin= 5 ErrMin= 3.13D-06
|
|
ErrMax= 3.13D-06 EMaxC= 1.00D-01 BMatC= 1.64D-10 BMatP= 8.34D-10
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.583D-01 0.265D+00-0.109D+01-0.178D+00 0.194D+01
|
|
Coeff: 0.583D-01 0.265D+00-0.109D+01-0.178D+00 0.194D+01
|
|
Gap= 0.147 Goal= None Shift= 0.000
|
|
RMSDP=1.10D-06 MaxDP=1.91D-05 DE=-2.29D-09 OVMax= 1.05D-04
|
|
|
|
Cycle 12 Pass 1 IDiag 1:
|
|
E= -230.307884482553 Delta-E= -0.000000003095 Rises=F Damp=F
|
|
DIIS: error= 1.00D-06 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -230.307884482553 IErMin= 6 ErrMin= 1.00D-06
|
|
ErrMax= 1.00D-06 EMaxC= 1.00D-01 BMatC= 2.41D-11 BMatP= 1.64D-10
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.312D-01 0.994D-01-0.396D+00-0.146D+00 0.413D+00 0.999D+00
|
|
Coeff: 0.312D-01 0.994D-01-0.396D+00-0.146D+00 0.413D+00 0.999D+00
|
|
Gap= 0.147 Goal= None Shift= 0.000
|
|
RMSDP=3.79D-07 MaxDP=6.56D-06 DE=-3.09D-09 OVMax= 3.60D-05
|
|
|
|
Cycle 13 Pass 1 IDiag 1:
|
|
E= -230.307884482884 Delta-E= -0.000000000331 Rises=F Damp=F
|
|
DIIS: error= 3.02D-07 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -230.307884482884 IErMin= 7 ErrMin= 3.02D-07
|
|
ErrMax= 3.02D-07 EMaxC= 1.00D-01 BMatC= 5.76D-12 BMatP= 2.41D-11
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.202D-04-0.184D-01 0.803D-01-0.184D-01-0.253D+00 0.378D+00
|
|
Coeff-Com: 0.831D+00
|
|
Coeff: -0.202D-04-0.184D-01 0.803D-01-0.184D-01-0.253D+00 0.378D+00
|
|
Coeff: 0.831D+00
|
|
Gap= 0.147 Goal= None Shift= 0.000
|
|
RMSDP=1.12D-07 MaxDP=1.91D-06 DE=-3.31D-10 OVMax= 1.05D-05
|
|
|
|
Cycle 14 Pass 1 IDiag 1:
|
|
E= -230.307884482916 Delta-E= -0.000000000032 Rises=F Damp=F
|
|
DIIS: error= 1.27D-07 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -230.307884482916 IErMin= 8 ErrMin= 1.27D-07
|
|
ErrMax= 1.27D-07 EMaxC= 1.00D-01 BMatC= 4.63D-13 BMatP= 5.76D-12
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.366D-02-0.157D-01 0.643D-01 0.976D-02-0.116D+00-0.446D-02
|
|
Coeff-Com: 0.224D+00 0.842D+00
|
|
Coeff: -0.366D-02-0.157D-01 0.643D-01 0.976D-02-0.116D+00-0.446D-02
|
|
Coeff: 0.224D+00 0.842D+00
|
|
Gap= 0.147 Goal= None Shift= 0.000
|
|
RMSDP=2.67D-08 MaxDP=4.33D-07 DE=-3.19D-11 OVMax= 2.43D-06
|
|
|
|
Cycle 15 Pass 1 IDiag 1:
|
|
E= -230.307884482917 Delta-E= -0.000000000001 Rises=F Damp=F
|
|
DIIS: error= 4.90D-08 at cycle 9 NSaved= 9.
|
|
NSaved= 9 IEnMin= 9 EnMin= -230.307884482917 IErMin= 9 ErrMin= 4.90D-08
|
|
ErrMax= 4.90D-08 EMaxC= 1.00D-01 BMatC= 8.49D-14 BMatP= 4.63D-13
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.745D-03-0.187D-02 0.734D-02 0.492D-02 0.832D-03-0.528D-01
|
|
Coeff-Com: -0.515D-01 0.295D+00 0.799D+00
|
|
Coeff: -0.745D-03-0.187D-02 0.734D-02 0.492D-02 0.832D-03-0.528D-01
|
|
Coeff: -0.515D-01 0.295D+00 0.799D+00
|
|
Gap= 0.147 Goal= None Shift= 0.000
|
|
RMSDP=6.52D-09 MaxDP=7.74D-08 DE=-7.39D-13 OVMax= 3.51D-07
|
|
|
|
SCF Done: E(RB2PLYPD) = -230.307884483 A.U. after 15 cycles
|
|
Convg = 0.6521D-08 -V/T = 2.0070
|
|
KE= 2.287005366287D+02 PE=-9.041736594093D+02 EE= 2.600708782757D+02
|
|
Leave Link 502 at Tue Feb 24 16:23:48 2015, MaxMem= 655360000 cpu: 43.6
|
|
(Enter /opt/g09/l801.exe)
|
|
ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
|
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2
|
|
ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
|
Largest valence mixing into a core orbital is 1.16D-04
|
|
Largest core mixing into a valence orbital is 2.81D-05
|
|
Range of M.O.s used for correlation: 7 98
|
|
NBasis= 98 NAE= 20 NBE= 20 NFC= 6 NFV= 0
|
|
NROrb= 92 NOA= 14 NOB= 14 NVA= 78 NVB= 78
|
|
Leave Link 801 at Tue Feb 24 16:23:48 2015, MaxMem= 655360000 cpu: 2.1
|
|
(Enter /opt/g09/l906.exe)
|
|
DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000
|
|
Frozen-core derivative calculation, NFC= 6 NFV= 0.
|
|
FulOut=F Deriv=T AODrv=T NAtomX= 10
|
|
MMem= 0 MDisk= 14 MDiskD= 14
|
|
W3Min= 192080 MinDsk= 613843 NBas6D= 98
|
|
NBas2D= 5013 NTT= 4851 LW2= 3000000
|
|
MDV= 655235062 MDiskM= 92578 NBas2p= 5010
|
|
Disk-based method using ON**2 memory for 14 occupieds at a time.
|
|
Permanent disk used for amplitudes= 3004170 words.
|
|
Estimated scratch disk usage= 26617100 words.
|
|
IMap= 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20
|
|
Actual scratch disk usage= 24300300 words.
|
|
JobTyp=1 Pass 1: I= 7 to 20 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Spin components of T(2) and E(2):
|
|
alpha-alpha T2 = 0.1059650371D+00 E2= -0.4160861591D-01
|
|
alpha-beta T2 = 0.7050869863D+00 E2= -0.2212621030D+00
|
|
beta-beta T2 = 0.1059650371D+00 E2= -0.4160861591D-01
|
|
The integrals were generated 1 times.
|
|
E2(B2PLYPD) = -0.3044793348D+00 E(B2PLYPD) = -0.23061236381775D+03
|
|
Leave Link 906 at Tue Feb 24 16:24:11 2015, MaxMem= 655360000 cpu: 118.1
|
|
(Enter /opt/g09/l1101.exe)
|
|
Using compressed Sx but separate Hx and Fx, NAtomX= 10.
|
|
Will process 11 centers per pass.
|
|
R6Disp: Adding dispersion energy 1st derivatives to the gradient.
|
|
Leave Link 1101 at Tue Feb 24 16:24:11 2015, MaxMem= 655360000 cpu: 1.8
|
|
(Enter /opt/g09/l1102.exe)
|
|
Leave Link 1102 at Tue Feb 24 16:24:11 2015, MaxMem= 655360000 cpu: 0.1
|
|
(Enter /opt/g09/l1110.exe)
|
|
Forming Gx(P) for the SCF density, NAtomX= 10.
|
|
Integral derivatives from FoFDir/FoFCou, PRISM(SPDF).
|
|
Do as many integral derivatives as possible in FoFDir.
|
|
G2DrvN: MDV= 655359816.
|
|
G2DrvN: will do 11 centers at a time, making 1 passes doing MaxLOS=2.
|
|
Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00.
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0
|
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
I1Cent= 0 NGrid= 0.
|
|
Symmetry not used in FoFCou.
|
|
FoFDir/FoFCou used for L=0 through L=2.
|
|
End of G2Drv Frequency-dependent properties file 721 does not exist.
|
|
End of G2Drv Frequency-dependent properties file 722 does not exist.
|
|
Leave Link 1110 at Tue Feb 24 16:24:19 2015, MaxMem= 655360000 cpu: 43.3
|
|
(Enter /opt/g09/l1002.exe)
|
|
Minotr: Closed shell wavefunction.
|
|
IDoAtm=1111111111
|
|
Frozen-core window.
|
|
Direct CPHF calculation.
|
|
Differentiating once with respect to electric field.
|
|
with respect to dipole field.
|
|
Differentiating once with respect to nuclear coordinates.
|
|
Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
|
|
Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
|
|
NewPWx=T KeepS1=T KeepF1=T KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
|
|
MDV= 655359896 using IRadAn= 2.
|
|
Generate precomputed XC quadrature information.
|
|
Keep R1 ints in memory in canonical form, NReq=12591558.
|
|
Symmetry not used in FoFDir.
|
|
MinBra= 0 MaxBra= 2 Meth= 1.
|
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0.
|
|
Solving linear equations simultaneously, MaxMat= 0.
|
|
There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5.
|
|
30 vectors produced by pass 0 Test12= 4.73D-15 3.03D-09 XBig12= 3.85D+02 1.84D+01.
|
|
AX will form 30 AO Fock derivatives at one time.
|
|
30 vectors produced by pass 1 Test12= 4.73D-15 3.03D-09 XBig12= 1.25D+02 5.12D+00.
|
|
30 vectors produced by pass 2 Test12= 4.73D-15 3.03D-09 XBig12= 1.78D+00 4.27D-01.
|
|
30 vectors produced by pass 3 Test12= 4.73D-15 3.03D-09 XBig12= 2.21D-02 4.53D-02.
|
|
30 vectors produced by pass 4 Test12= 4.73D-15 3.03D-09 XBig12= 1.66D-04 3.32D-03.
|
|
30 vectors produced by pass 5 Test12= 4.73D-15 3.03D-09 XBig12= 4.83D-07 1.40D-04.
|
|
20 vectors produced by pass 6 Test12= 4.73D-15 3.03D-09 XBig12= 1.40D-09 1.07D-05.
|
|
4 vectors produced by pass 7 Test12= 4.73D-15 3.03D-09 XBig12= 2.98D-12 4.11D-07.
|
|
1 vectors produced by pass 8 Test12= 4.73D-15 3.03D-09 XBig12= 4.34D-15 1.64D-08.
|
|
Inverted reduced A of dimension 205 with in-core refinement.
|
|
FullF1: Do perturbations 1 to 33.
|
|
Saving first derivative matrices.
|
|
End of Minotr Frequency-dependent properties file 721 does not exist.
|
|
End of Minotr Frequency-dependent properties file 722 does not exist.
|
|
Leave Link 1002 at Tue Feb 24 16:24:31 2015, MaxMem= 655360000 cpu: 68.2
|
|
(Enter /opt/g09/l811.exe)
|
|
MDV= 655360000.
|
|
DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000
|
|
Form MO integral derivatives with frozen-active canonical formalism.
|
|
MOERI=1 MOERIx=1 NAtoms= 10 NAtomX= 10.
|
|
Discarding MO integrals.
|
|
MO basis two electron integral derivatives will not be stored on disk.
|
|
IAlg= 3 DoFC=T DoPWx=T Debug=F.
|
|
Frozen-core window: NFC= 6 NFV= 0.
|
|
Reordered first order wavefunction length = 4867200
|
|
In DefCFB: NBatch= 1 ICI= 20 ICA= 78 LFMax= 39
|
|
Large arrays: LIAPS= 59928960 LIARS= 16052400 words.
|
|
In StABat: MaxSiz= 15 MinSiz= 8 NAtomB= 7
|
|
DoIAMN: NPSUse= 8.
|
|
Leave Link 811 at Tue Feb 24 16:25:10 2015, MaxMem= 655360000 cpu: 205.3
|
|
(Enter /opt/g09/l804.exe)
|
|
Frozen-core window: NFC= 6 NFV= 0.
|
|
Closed-shell transformation, MDV= 655360000 ITran=4 ISComp=1.
|
|
Semi-Direct transformation.
|
|
ModeAB= 2 MOrb= 20 LenV= 655012046
|
|
LASXX= 8003395 LTotXX= 8003395 LenRXX= 8003395
|
|
LTotAB= 8258670 MaxLAS= 9507960 LenRXY= 9507960
|
|
NonZer= 16006790 LenScr= 24772608 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 42283963
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 8
|
|
JobTyp=0 Pass 1: I= 1 to 20.
|
|
(rs|ai) integrals will be sorted in core.
|
|
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= 10.
|
|
Begin second half transformation for I= 20.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
SymMOI: orbitals are not symmetric.
|
|
DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000
|
|
Spin components of T(2) and E(2):
|
|
alpha-alpha T2 = 0.1059650371D+00 E2= -0.4160861591D-01
|
|
alpha-beta T2 = 0.7050869863D+00 E2= -0.2212621030D+00
|
|
beta-beta T2 = 0.1059650371D+00 E2= -0.4160861591D-01
|
|
E2(B2PLYPD) = -0.3044793348D+00 E(B2PLYPD) = -0.23061236381775D+03
|
|
Leave Link 804 at Tue Feb 24 16:25:36 2015, MaxMem= 655360000 cpu: 126.4
|
|
(Enter /opt/g09/l1002.exe)
|
|
Minotr: Closed shell wavefunction.
|
|
Computing MP2/KS-MP2 derivatives.
|
|
Using Z-Vector for PSCF gradient.
|
|
Skipping F1 and S1 gradient terms here.
|
|
IDoAtm=1111111111
|
|
Frozen-core window.
|
|
Direct CPHF calculation.
|
|
Differentiating once with respect to electric field.
|
|
with respect to dipole field.
|
|
Differentiating once with respect to nuclear coordinates.
|
|
Requested convergence is 1.0D-10 RMS, and 1.0D-09 maximum.
|
|
NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
|
|
MDV= 655359896 using IRadAn= 0.
|
|
Generate precomputed XC quadrature information.
|
|
Keep R1 ints in memory in canonical form, NReq=12593896.
|
|
Symmetry not used in FoFDir.
|
|
MinBra= 0 MaxBra= 2 Meth= 1.
|
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0.
|
|
Solving linear equations separately, MaxMat= 0.
|
|
There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0.
|
|
LinEq1: Iter= 0 NonCon= 1 RMS=4.54D-03 Max=1.02D-01
|
|
AX will form 1 AO Fock derivatives at one time.
|
|
LinEq1: Iter= 1 NonCon= 1 RMS=1.23D-03 Max=1.75D-02
|
|
LinEq1: Iter= 2 NonCon= 1 RMS=3.34D-04 Max=5.31D-03
|
|
LinEq1: Iter= 3 NonCon= 1 RMS=1.14D-04 Max=2.30D-03
|
|
LinEq1: Iter= 4 NonCon= 1 RMS=1.88D-04 Max=5.89D-03
|
|
LinEq1: Iter= 5 NonCon= 1 RMS=1.43D-04 Max=3.33D-03
|
|
LinEq1: Iter= 6 NonCon= 1 RMS=6.88D-05 Max=1.46D-03
|
|
LinEq1: Iter= 7 NonCon= 1 RMS=2.74D-05 Max=4.50D-04
|
|
LinEq1: Iter= 8 NonCon= 1 RMS=4.18D-06 Max=5.08D-05
|
|
LinEq1: Iter= 9 NonCon= 1 RMS=2.88D-06 Max=5.58D-05
|
|
LinEq1: Iter= 10 NonCon= 1 RMS=8.31D-07 Max=1.01D-05
|
|
LinEq1: Iter= 11 NonCon= 1 RMS=1.72D-07 Max=3.64D-06
|
|
LinEq1: Iter= 12 NonCon= 1 RMS=6.42D-08 Max=1.38D-06
|
|
LinEq1: Iter= 13 NonCon= 1 RMS=3.75D-08 Max=5.88D-07
|
|
LinEq1: Iter= 14 NonCon= 1 RMS=8.46D-09 Max=1.68D-07
|
|
LinEq1: Iter= 15 NonCon= 1 RMS=2.38D-09 Max=3.70D-08
|
|
LinEq1: Iter= 16 NonCon= 1 RMS=1.20D-09 Max=2.06D-08
|
|
LinEq1: Iter= 17 NonCon= 1 RMS=4.78D-10 Max=9.77D-09
|
|
LinEq1: Iter= 18 NonCon= 1 RMS=8.76D-11 Max=1.58D-09
|
|
LinEq1: Iter= 19 NonCon= 0 RMS=1.34D-11 Max=1.51D-10
|
|
Linear equations converged to 1.000D-10 1.000D-09 after 19 iterations.
|
|
End of Minotr Frequency-dependent properties file 721 does not exist.
|
|
End of Minotr Frequency-dependent properties file 722 does not exist.
|
|
Leave Link 1002 at Tue Feb 24 16:25:46 2015, MaxMem= 655360000 cpu: 60.9
|
|
(Enter /opt/g09/l1102.exe)
|
|
Use density number 2.
|
|
Symmetrizing basis deriv contribution to polar:
|
|
IMax=3 JMax=2 DiffMx= 0.00D+00
|
|
Leave Link 1102 at Tue Feb 24 16:25:46 2015, MaxMem= 655360000 cpu: 0.4
|
|
(Enter /opt/g09/l1110.exe)
|
|
Forming Gx(P) for generalized density number 2 NAtomX= 10.
|
|
Integral derivatives from FoFDir/FoFCou, PRISM(SPDF).
|
|
Do as many integral derivatives as possible in FoFDir.
|
|
G2DrvN: MDV= 655359816.
|
|
G2DrvN: will do 11 centers at a time, making 1 passes doing MaxLOS=2.
|
|
Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00.
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0
|
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
I1Cent= 0 NGrid= 0.
|
|
Symmetry not used in FoFCou.
|
|
FoFDir/FoFCou used for L=0 through L=2.
|
|
End of G2Drv Frequency-dependent properties file 721 does not exist.
|
|
End of G2Drv Frequency-dependent properties file 722 does not exist.
|
|
Leave Link 1110 at Tue Feb 24 16:25:53 2015, MaxMem= 655360000 cpu: 44.9
|
|
(Enter /opt/g09/l1112.exe)
|
|
MP22nd: MDV= 655360000
|
|
DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000
|
|
Generate precomputed XC quadrature information.
|
|
This link is doing NAtomX= 10 total of 33 degrees of freedom.
|
|
Using ON3 I/O method in MakUI.
|
|
Frozen-core window: NFC= 6 NFV= 0.
|
|
Using Ix for Sx.
|
|
Use MO integrals over full window.
|
|
Using OV2 memory method for fx*t*t/D, MaxI= 20 DoOO2=F NP= 8.
|
|
R2 and R3 integrals will be kept in memory, NReq= 24357052.
|
|
Symmetry not used in FoFDir.
|
|
MinBra= 0 MaxBra= 2 Meth= 1.
|
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0.
|
|
DD1Dir will call FoFMem 1 times, MxPair= 990
|
|
NAB= 400 NAA= 190 NBB= 0.
|
|
Symmetry is being used.
|
|
R6Disp: Adding dispersion energy 1st derivatives to the gradient.
|
|
Discarding MO integrals.
|
|
Leave Link 1112 at Tue Feb 24 16:26:47 2015, MaxMem= 655360000 cpu: 281.1
|
|
(Enter /opt/g09/l601.exe)
|
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0.
|
|
|
|
**********************************************************************
|
|
|
|
Population analysis using the SCF density.
|
|
|
|
**********************************************************************
|
|
|
|
Orbital symmetries:
|
|
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|
(A) (A) (A) (A) (A) (A) (A) (A)
|
|
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|
(A) (A) (A) (A) (A) (A)
|
|
The electronic state is 1-A.
|
|
Alpha occ. eigenvalues -- -10.65687 -10.65685 -10.65632 -10.65628 -10.64436
|
|
Alpha occ. eigenvalues -- -10.64432 -0.98527 -0.86785 -0.85192 -0.71097
|
|
Alpha occ. eigenvalues -- -0.67775 -0.54970 -0.54562 -0.53472 -0.48667
|
|
Alpha occ. eigenvalues -- -0.44241 -0.43239 -0.29837 -0.29522 -0.23767
|
|
Alpha virt. eigenvalues -- -0.09045 0.03068 0.07539 0.16851 0.19069
|
|
Alpha virt. eigenvalues -- 0.21671 0.23423 0.24355 0.33408 0.35116
|
|
Alpha virt. eigenvalues -- 0.39347 0.42516 0.52271 0.55727 0.60495
|
|
Alpha virt. eigenvalues -- 0.60863 0.66612 0.67466 0.68097 0.68250
|
|
Alpha virt. eigenvalues -- 0.68486 0.69600 0.71206 0.74582 0.74611
|
|
Alpha virt. eigenvalues -- 0.76769 0.77523 0.84099 0.86296 0.92397
|
|
Alpha virt. eigenvalues -- 0.95171 0.96358 1.01219 1.02109 1.06291
|
|
Alpha virt. eigenvalues -- 1.06489 1.17748 1.22559 1.25918 1.28924
|
|
Alpha virt. eigenvalues -- 1.35323 1.49174 1.52025 1.57445 1.61087
|
|
Alpha virt. eigenvalues -- 1.61860 1.63901 1.66171 1.83689 1.89338
|
|
Alpha virt. eigenvalues -- 1.90268 1.95482 2.08403 2.16560 2.20669
|
|
Alpha virt. eigenvalues -- 2.24022 2.26734 2.28968 2.30393 2.36741
|
|
Alpha virt. eigenvalues -- 2.45601 2.49698 2.58606 2.64188 2.75141
|
|
Alpha virt. eigenvalues -- 2.79256 2.79477 2.81669 2.84402 2.92021
|
|
Alpha virt. eigenvalues -- 3.18454 3.47581 4.22488 4.24923 4.27389
|
|
Alpha virt. eigenvalues -- 4.46816 4.48668 4.81250
|
|
Condensed to atoms (all electrons):
|
|
1 2 3 4 5 6
|
|
1 C 4.947106 0.440103 -0.076486 0.003937 -0.023044 0.000267
|
|
2 C 0.440103 4.947192 -0.023045 0.000267 -0.076478 0.003936
|
|
3 C -0.076486 -0.023045 4.947110 0.360079 0.440371 -0.032515
|
|
4 H 0.003937 0.000267 0.360079 0.492221 -0.032509 -0.006305
|
|
5 C -0.023044 -0.076478 0.440371 -0.032509 4.947093 0.360090
|
|
6 H 0.000267 0.003936 -0.032515 -0.006305 0.360090 0.492224
|
|
7 C -0.045400 0.646169 -0.045419 0.003570 0.645891 -0.024278
|
|
8 C 0.646168 -0.045435 0.645925 -0.024282 -0.045417 0.003569
|
|
9 H -0.032507 0.360071 0.000267 -0.000001 0.003935 -0.000143
|
|
10 H 0.360078 -0.032502 0.003935 -0.000143 0.000267 -0.000001
|
|
7 8 9 10
|
|
1 C -0.045400 0.646168 -0.032507 0.360078
|
|
2 C 0.646169 -0.045435 0.360071 -0.032502
|
|
3 C -0.045419 0.645925 0.000267 0.003935
|
|
4 H 0.003570 -0.024282 -0.000001 -0.000143
|
|
5 C 0.645891 -0.045417 0.003935 0.000267
|
|
6 H -0.024278 0.003569 -0.000143 -0.000001
|
|
7 C 4.969944 -0.163861 -0.024272 0.003567
|
|
8 C -0.163861 4.969886 0.003568 -0.024277
|
|
9 H -0.024272 0.003568 0.492214 -0.006306
|
|
10 H 0.003567 -0.024277 -0.006306 0.492194
|
|
Mulliken atomic charges:
|
|
1
|
|
1 C -0.220222
|
|
2 C -0.220281
|
|
3 C -0.220222
|
|
4 H 0.203165
|
|
5 C -0.220199
|
|
6 H 0.203156
|
|
7 C 0.034088
|
|
8 C 0.034156
|
|
9 H 0.203173
|
|
10 H 0.203187
|
|
Sum of Mulliken atomic charges = 0.00000
|
|
Mulliken charges with hydrogens summed into heavy atoms:
|
|
1
|
|
1 C -0.017035
|
|
2 C -0.017108
|
|
3 C -0.017057
|
|
5 C -0.017044
|
|
7 C 0.034088
|
|
8 C 0.034156
|
|
Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000
|
|
APT atomic charges:
|
|
1
|
|
1 C -0.088684
|
|
2 C -0.089080
|
|
3 C -0.088676
|
|
4 H 0.074662
|
|
5 C -0.088917
|
|
6 H 0.074695
|
|
7 C 0.028405
|
|
8 C 0.028210
|
|
9 H 0.074693
|
|
10 H 0.074691
|
|
Sum of APT charges= 0.00000
|
|
APT Atomic charges with hydrogens summed into heavy atoms:
|
|
1
|
|
1 C -0.013993
|
|
2 C -0.014387
|
|
3 C -0.014014
|
|
4 H 0.000000
|
|
5 C -0.014222
|
|
6 H 0.000000
|
|
7 C 0.028405
|
|
8 C 0.028210
|
|
9 H 0.000000
|
|
10 H 0.000000
|
|
Sum of APT charges= 0.00000
|
|
Electronic spatial extent (au): <R**2>= 412.1392
|
|
Charge= 0.0000 electrons
|
|
Dipole moment (field-independent basis, Debye):
|
|
X= -0.0001 Y= -0.0012 Z= 0.0003 Tot= 0.0012
|
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -25.4111 YY= -37.2498 ZZ= -37.6030
|
|
XY= -0.0020 XZ= -0.0024 YZ= 0.0357
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= 8.0102 YY= -3.8285 ZZ= -4.1817
|
|
XY= -0.0020 XZ= -0.0024 YZ= 0.0357
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
|
XXX= -0.0042 YYY= -0.0074 ZZZ= 0.0004 XYY= 0.0015
|
|
XXY= -0.0013 XXZ= 0.0020 XZZ= 0.0004 YZZ= -0.0005
|
|
YYZ= 0.0008 XYZ= -0.0089
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|
XXXX= -235.1701 YYYY= -276.8295 ZZZZ= -39.7986 XXXY= 0.0003
|
|
XXXZ= -0.0134 YYYX= -0.0168 YYYZ= 0.1646 ZZZX= -0.0027
|
|
ZZZY= 0.0355 XXYY= -74.4262 XXZZ= -59.7155 YYZZ= -52.0419
|
|
XXYZ= 0.0472 YYXZ= -0.0047 ZZXY= -0.0005
|
|
N-N= 1.850943600220D+02 E-N=-9.041736576699D+02 KE= 2.287005366287D+02
|
|
Exact polarizability: 71.566 -0.002 53.836 -0.001 -0.045 20.687
|
|
Approx polarizability: 101.816 0.038 281.019 -0.002 -0.128 27.520
|
|
No NMR shielding tensors so no spin-rotation constants.
|
|
Leave Link 601 at Tue Feb 24 16:26:47 2015, MaxMem= 655360000 cpu: 2.5
|
|
(Enter /opt/g09/l701.exe)
|
|
Compute integral second derivatives.
|
|
... and contract with generalized density number 2.
|
|
R6Disp: Adding dispersion energy 2nd derivatives to the Hessian.
|
|
Leave Link 701 at Tue Feb 24 16:26:48 2015, MaxMem= 655360000 cpu: 2.2
|
|
(Enter /opt/g09/l702.exe)
|
|
L702 exits ... SP integral derivatives will be done elsewhere.
|
|
Leave Link 702 at Tue Feb 24 16:26:48 2015, MaxMem= 655360000 cpu: 0.1
|
|
(Enter /opt/g09/l703.exe)
|
|
Compute integral second derivatives, UseDBF=F ICtDFT= 0.
|
|
Integral derivatives from FoFDir, PRISM(SPDF).
|
|
Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 100127 IOpCl= 0
|
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
I1Cent= 0 NGrid= 0.
|
|
Symmetry not used in FoFCou.
|
|
Leave Link 703 at Tue Feb 24 16:27:07 2015, MaxMem= 655360000 cpu: 99.3
|
|
(Enter /opt/g09/l716.exe)
|
|
Dipole =-5.55489715D-05 1.44226032D-05 1.07809311D-04
|
|
Polarizability= 7.15658399D+01-2.48835266D-03 5.38359668D+01
|
|
-5.61437045D-04-4.54303599D-02 2.06868741D+01
|
|
Full mass-weighted force constant matrix:
|
|
Low frequencies --- -12.7734 -0.0008 -0.0007 -0.0005 9.9948 11.5962
|
|
Low frequencies --- 455.9113 473.6790 561.6018
|
|
Diagonal vibrational polarizability:
|
|
0.3464197 0.4086424 6.1135771
|
|
Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
|
|
activities (A**4/AMU), depolarization ratios for plane and unpolarized
|
|
incident light, reduced masses (AMU), force constants (mDyne/A),
|
|
and normal coordinates:
|
|
1 2 3
|
|
A A A
|
|
Frequencies -- 455.9113 473.6790 561.6016
|
|
Red. masses -- 3.6661 2.8549 6.9368
|
|
Frc consts -- 0.4490 0.3774 1.2890
|
|
IR Inten -- 0.0001 20.7895 0.0000
|
|
Atom AN X Y Z X Y Z X Y Z
|
|
1 6 0.00 0.00 0.25 0.00 0.00 0.09 0.25 0.25 0.00
|
|
2 6 0.00 0.00 -0.25 0.00 0.00 0.09 -0.25 0.25 0.00
|
|
3 6 0.00 0.00 -0.25 0.00 0.00 0.09 0.25 -0.25 0.00
|
|
4 1 0.00 0.00 -0.44 0.00 0.00 0.46 0.33 -0.09 0.00
|
|
5 6 0.00 0.00 0.25 0.00 0.00 0.09 -0.25 -0.25 0.00
|
|
6 1 0.00 0.00 0.44 0.00 0.00 0.46 -0.33 -0.09 0.00
|
|
7 6 0.00 0.00 0.00 0.00 0.00 -0.26 -0.14 0.00 0.00
|
|
8 6 0.00 0.00 0.00 0.00 0.00 -0.26 0.14 0.00 0.00
|
|
9 1 0.00 0.00 -0.44 0.00 0.00 0.46 -0.33 0.09 0.00
|
|
10 1 0.00 0.00 0.44 0.00 0.00 0.46 0.33 0.09 0.00
|
|
4 5 6
|
|
A A A
|
|
Frequencies -- 705.2813 751.1095 752.3629
|
|
Red. masses -- 7.4037 1.4770 11.7628
|
|
Frc consts -- 2.1698 0.4910 3.9230
|
|
IR Inten -- 0.0000 75.8877 0.0074
|
|
Atom AN X Y Z X Y Z X Y Z
|
|
1 6 0.23 -0.03 0.00 0.00 0.00 0.09 0.00 0.01 0.39
|
|
2 6 0.23 0.03 0.00 0.00 0.00 0.08 0.00 -0.01 -0.39
|
|
3 6 -0.23 -0.03 0.00 0.00 0.00 0.09 0.00 0.01 0.39
|
|
4 1 -0.06 0.32 0.00 0.00 0.00 -0.49 0.00 0.00 0.09
|
|
5 6 -0.23 0.03 0.00 0.00 0.00 0.08 0.00 -0.01 -0.39
|
|
6 1 -0.06 -0.32 0.00 0.00 0.00 -0.49 0.00 0.00 -0.06
|
|
7 6 0.00 0.43 0.00 0.00 0.00 -0.08 0.00 0.01 0.43
|
|
8 6 0.00 -0.43 0.00 0.00 0.00 -0.09 0.00 -0.01 -0.42
|
|
9 1 0.06 -0.32 0.00 0.00 0.00 -0.49 0.00 0.00 -0.06
|
|
10 1 0.06 0.32 0.00 0.00 0.00 -0.49 0.00 0.00 0.09
|
|
7 8 9
|
|
A A A
|
|
Frequencies -- 888.1277 898.6106 912.8551
|
|
Red. masses -- 1.2561 1.0862 1.2456
|
|
Frc consts -- 0.5837 0.5168 0.6116
|
|
IR Inten -- 0.0001 0.0000 0.0008
|
|
Atom AN X Y Z X Y Z X Y Z
|
|
1 6 0.00 0.00 -0.08 0.00 0.00 -0.03 0.00 0.00 -0.07
|
|
2 6 0.00 0.00 -0.08 0.00 0.00 0.03 0.00 0.00 0.07
|
|
3 6 0.00 0.00 0.08 0.00 0.00 -0.03 0.00 0.00 0.07
|
|
4 1 0.00 0.00 -0.49 0.00 0.00 0.50 0.00 0.00 -0.49
|
|
5 6 0.00 0.00 0.08 0.00 0.00 0.03 0.00 0.00 -0.07
|
|
6 1 0.00 0.00 -0.50 0.00 0.00 -0.50 0.00 0.00 0.49
|
|
7 6 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.00 0.00
|
|
8 6 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 0.00
|
|
9 1 0.00 0.00 0.49 0.00 0.00 -0.50 0.00 0.00 -0.50
|
|
10 1 0.00 0.00 0.50 0.00 0.00 0.50 0.00 0.00 0.50
|
|
10 11 12
|
|
A A A
|
|
Frequencies -- 996.6847 1012.0587 1013.5459
|
|
Red. masses -- 5.8148 7.4416 3.1255
|
|
Frc consts -- 3.4033 4.4908 1.8917
|
|
IR Inten -- 0.0000 10.7238 0.2761
|
|
Atom AN X Y Z X Y Z X Y Z
|
|
1 6 -0.19 -0.23 0.00 -0.27 -0.15 0.00 -0.03 -0.21 0.00
|
|
2 6 -0.19 0.23 0.00 0.28 -0.15 0.00 -0.02 0.21 0.00
|
|
3 6 0.19 -0.22 0.00 0.28 -0.15 0.00 -0.03 0.22 0.00
|
|
4 1 0.16 -0.33 0.00 0.31 -0.07 0.00 0.07 0.45 0.00
|
|
5 6 0.19 0.22 0.00 -0.28 -0.15 0.00 -0.03 -0.22 0.00
|
|
6 1 0.16 0.33 0.00 -0.32 -0.06 0.00 0.07 -0.45 0.00
|
|
7 6 0.00 0.22 0.00 0.00 0.31 0.00 0.04 0.00 0.00
|
|
8 6 0.00 -0.22 0.00 0.00 0.31 0.00 0.04 0.00 0.00
|
|
9 1 -0.15 0.35 0.00 0.31 -0.07 0.00 0.08 0.44 0.00
|
|
10 1 -0.15 -0.35 0.00 -0.32 -0.06 0.00 0.08 -0.44 0.00
|
|
13 14 15
|
|
A A A
|
|
Frequencies -- 1089.1366 1173.7039 1181.3921
|
|
Red. masses -- 1.5797 1.2886 1.3993
|
|
Frc consts -- 1.1041 1.0459 1.1507
|
|
IR Inten -- 3.3223 0.0000 17.2315
|
|
Atom AN X Y Z X Y Z X Y Z
|
|
1 6 0.07 -0.03 0.00 0.07 -0.03 0.00 -0.03 0.09 0.00
|
|
2 6 -0.07 -0.03 0.00 0.07 0.03 0.00 -0.03 -0.09 0.00
|
|
3 6 -0.07 -0.03 0.00 -0.07 -0.03 0.00 -0.03 -0.09 0.00
|
|
4 1 -0.26 -0.41 0.00 -0.26 -0.42 0.00 0.22 0.44 0.00
|
|
5 6 0.07 -0.03 0.00 -0.07 0.03 0.00 -0.03 0.09 0.00
|
|
6 1 0.26 -0.41 0.00 -0.26 0.42 0.00 0.22 -0.44 0.00
|
|
7 6 0.00 0.12 0.00 0.00 -0.03 0.00 0.02 0.00 0.00
|
|
8 6 0.00 0.12 0.00 0.00 0.03 0.00 0.02 0.00 0.00
|
|
9 1 -0.26 -0.41 0.00 0.26 0.42 0.00 0.22 0.44 0.00
|
|
10 1 0.26 -0.41 0.00 0.26 -0.42 0.00 0.22 -0.44 0.00
|
|
16 17 18
|
|
A A A
|
|
Frequencies -- 1275.4045 1296.4263 1445.2131
|
|
Red. masses -- 1.1865 4.1966 2.3954
|
|
Frc consts -- 1.1371 4.1557 2.9477
|
|
IR Inten -- 0.0000 0.0002 3.7520
|
|
Atom AN X Y Z X Y Z X Y Z
|
|
1 6 -0.02 0.03 0.00 -0.10 0.21 0.00 -0.12 0.10 0.00
|
|
2 6 0.02 0.03 0.00 -0.10 -0.21 0.00 0.12 0.10 0.00
|
|
3 6 -0.02 -0.03 0.00 0.10 0.21 0.00 0.12 0.10 0.00
|
|
4 1 0.21 0.45 0.00 -0.17 -0.38 -0.01 -0.13 -0.45 0.00
|
|
5 6 0.02 -0.03 0.00 0.10 -0.21 0.00 -0.12 0.10 0.00
|
|
6 1 -0.21 0.45 0.00 -0.17 0.38 0.01 0.13 -0.45 0.00
|
|
7 6 0.07 0.00 0.00 0.00 0.18 0.00 0.00 -0.12 0.00
|
|
8 6 -0.07 0.00 0.00 0.00 -0.18 0.00 0.00 -0.12 0.00
|
|
9 1 -0.21 -0.45 0.00 0.17 0.38 0.01 -0.13 -0.45 0.00
|
|
10 1 0.21 -0.45 0.00 0.17 -0.38 -0.01 0.13 -0.45 0.00
|
|
19 20 21
|
|
A A A
|
|
Frequencies -- 1458.9008 1673.7044 3236.7767
|
|
Red. masses -- 6.4835 9.2716 1.0892
|
|
Frc consts -- 8.1304 15.3025 6.7235
|
|
IR Inten -- 0.5447 0.0000 1.1604
|
|
Atom AN X Y Z X Y Z X Y Z
|
|
1 6 0.19 -0.02 0.00 0.25 -0.14 0.00 0.04 0.02 0.00
|
|
2 6 0.19 0.03 0.00 -0.25 -0.14 0.00 -0.04 0.02 0.00
|
|
3 6 0.19 0.02 0.00 0.25 0.14 0.00 -0.04 0.02 0.00
|
|
4 1 0.30 0.19 0.00 0.10 -0.23 0.00 0.43 -0.21 0.00
|
|
5 6 0.19 -0.02 0.00 -0.25 0.14 0.00 0.04 0.02 0.00
|
|
6 1 0.30 -0.19 0.00 -0.10 -0.23 0.00 -0.42 -0.20 0.00
|
|
7 6 -0.42 0.00 0.00 0.46 0.00 0.00 0.00 0.00 0.00
|
|
8 6 -0.42 0.00 0.00 -0.46 0.00 0.00 0.00 0.00 0.00
|
|
9 1 0.30 0.19 0.00 -0.10 0.23 0.00 0.47 -0.23 0.00
|
|
10 1 0.30 -0.19 0.00 0.10 0.23 0.00 -0.47 -0.23 0.00
|
|
22 23 24
|
|
A A A
|
|
Frequencies -- 3239.5710 3252.4779 3253.1704
|
|
Red. masses -- 1.0882 1.0949 1.0940
|
|
Frc consts -- 6.7289 6.8241 6.8218
|
|
IR Inten -- 0.0032 0.0001 0.0006
|
|
Atom AN X Y Z X Y Z X Y Z
|
|
1 6 0.04 0.02 0.00 0.05 0.02 0.00 -0.03 -0.01 0.00
|
|
2 6 -0.04 0.02 0.00 0.05 -0.02 0.00 -0.03 0.01 0.00
|
|
3 6 0.04 -0.02 0.00 -0.03 0.01 0.00 -0.05 0.02 0.00
|
|
4 1 -0.47 0.23 0.00 0.34 -0.16 0.00 0.53 -0.26 0.00
|
|
5 6 -0.04 -0.02 0.00 -0.03 -0.01 0.00 -0.05 -0.02 0.00
|
|
6 1 0.47 0.23 0.00 0.34 0.16 0.00 0.54 0.26 0.00
|
|
7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
|
|
8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
|
|
9 1 0.43 -0.21 0.00 -0.53 0.26 0.00 0.34 -0.16 0.00
|
|
10 1 -0.42 -0.20 0.00 -0.54 -0.26 0.00 0.34 0.17 0.00
|
|
|
|
-------------------
|
|
- Thermochemistry -
|
|
-------------------
|
|
Temperature 298.150 Kelvin. Pressure 1.00000 Atm.
|
|
Atom 1 has atomic number 6 and mass 12.00000
|
|
Atom 2 has atomic number 6 and mass 12.00000
|
|
Atom 3 has atomic number 6 and mass 12.00000
|
|
Atom 4 has atomic number 1 and mass 1.00783
|
|
Atom 5 has atomic number 6 and mass 12.00000
|
|
Atom 6 has atomic number 1 and mass 1.00783
|
|
Atom 7 has atomic number 6 and mass 12.00000
|
|
Atom 8 has atomic number 6 and mass 12.00000
|
|
Atom 9 has atomic number 1 and mass 1.00783
|
|
Atom 10 has atomic number 1 and mass 1.00783
|
|
Molecular mass: 76.03130 amu.
|
|
Principal axes and moments of inertia in atomic units:
|
|
1 2 3
|
|
Eigenvalues -- 273.45021 314.29620 587.74569
|
|
X 1.00000 -0.00021 -0.00002
|
|
Y 0.00021 1.00000 0.00012
|
|
Z 0.00002 -0.00012 1.00000
|
|
This molecule is an asymmetric top.
|
|
Rotational symmetry number 1.
|
|
Rotational temperatures (Kelvin) 0.31674 0.27558 0.14737
|
|
Rotational constants (GHZ): 6.59989 5.74217 3.07062
|
|
Zero-point vibrational energy 197370.1 (Joules/Mol)
|
|
47.17259 (Kcal/Mol)
|
|
Warning -- explicit consideration of 3 degrees of freedom as
|
|
vibrations may cause significant error
|
|
Vibrational temperatures: 655.95 681.52 808.02 1014.74 1080.68
|
|
(Kelvin) 1082.48 1277.82 1292.90 1313.39 1434.01
|
|
1456.12 1458.26 1567.02 1688.70 1699.76
|
|
1835.02 1865.27 2079.34 2099.03 2408.08
|
|
4656.99 4661.01 4679.58 4680.58
|
|
|
|
Zero-point correction= 0.075174 (Hartree/Particle)
|
|
Thermal correction to Energy= 0.079360
|
|
Thermal correction to Enthalpy= 0.080305
|
|
Thermal correction to Gibbs Free Energy= 0.047950
|
|
Sum of electronic and zero-point Energies= -230.537190
|
|
Sum of electronic and thermal Energies= -230.533003
|
|
Sum of electronic and thermal Enthalpies= -230.532059
|
|
Sum of electronic and thermal Free Energies= -230.564414
|
|
|
|
E (Thermal) CV S
|
|
KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin
|
|
Total 49.799 15.885 68.095
|
|
Electronic 0.000 0.000 0.000
|
|
Translational 0.889 2.981 38.901
|
|
Rotational 0.889 2.981 25.427
|
|
Vibrational 48.022 9.923 3.767
|
|
Vibration 1 0.814 1.348 0.778
|
|
Vibration 2 0.830 1.308 0.727
|
|
Vibration 3 0.917 1.114 0.521
|
|
Q Log10(Q) Ln(Q)
|
|
Total Bot 0.879965D-22 -22.055535 -50.784746
|
|
Total V=0 0.332791D+13 12.522172 28.833366
|
|
Vib (Bot) 0.419731D-34 -34.377028 -79.156033
|
|
Vib (Bot) 1 0.374332D+00 -0.426744 -0.982613
|
|
Vib (Bot) 2 0.354988D+00 -0.449786 -1.035670
|
|
Vib (Bot) 3 0.276317D+00 -0.558593 -1.286208
|
|
Vib (V=0) 0.158737D+01 0.200678 0.462078
|
|
Vib (V=0) 1 0.112460D+01 0.050998 0.117427
|
|
Vib (V=0) 2 0.111320D+01 0.046574 0.107241
|
|
Vib (V=0) 3 0.107127D+01 0.029899 0.068846
|
|
Electronic 0.100000D+01 0.000000 0.000000
|
|
Translational 0.260582D+08 7.415944 17.075842
|
|
Rotational 0.804544D+05 4.905550 11.295446
|
|
|
|
xxx
|
|
IR Spectrum
|
|
|
|
333 1 11 11 11 1 11
|
|
222 6 44 22 11 0 009 988 77 7 5 44
|
|
543 7 54 97 87 8 119 198 55 0 6 75
|
|
207 4 95 65 14 9 427 398 21 5 2 46
|
|
|
|
X XX X X XX X X
|
|
X X X X
|
|
X X X X
|
|
X X X
|
|
X X X
|
|
X
|
|
X
|
|
X
|
|
X
|
|
X
|
|
X
|
|
X
|
|
X
|
|
X
|
|
X
|
|
X
|
|
X
|
|
X
|
|
X
|
|
X
|
|
|
|
***** Axes restored to original set *****
|
|
-------------------------------------------------------------------
|
|
Center Atomic Forces (Hartrees/Bohr)
|
|
Number Number X Y Z
|
|
-------------------------------------------------------------------
|
|
1 6 -0.000081488 0.000079329 0.000436482
|
|
2 6 -0.000092040 -0.000013435 -0.000379251
|
|
3 6 0.000011511 -0.000051442 0.000390280
|
|
4 1 -0.000018133 -0.000014283 0.000104770
|
|
5 6 -0.000068339 0.000078904 -0.000457937
|
|
6 1 -0.000018606 0.000021497 -0.000074150
|
|
7 6 0.000106336 0.000033899 0.000660763
|
|
8 6 0.000077341 -0.000130856 -0.000642611
|
|
9 1 0.000043123 0.000009301 -0.000170951
|
|
10 1 0.000040294 -0.000012914 0.000132606
|
|
-------------------------------------------------------------------
|
|
Cartesian Forces: Max 0.000660763 RMS 0.000237003
|
|
Z-matrix is all fixed cartesians, so copy forces.
|
|
Force constants in Cartesian coordinates:
|
|
1 2 3 4 5
|
|
1 0.770945D+00
|
|
2 0.318990D-01 0.467348D+00
|
|
3 0.125788D-02 -0.686803D-03 0.120038D+00
|
|
4 -0.883853D-01 0.518887D-01 0.445966D-03 0.770679D+00
|
|
5 -0.519115D-01 -0.165354D+00 0.894922D-03 -0.320469D-01 0.467457D+00
|
|
6 -0.397672D-03 0.830765D-03 -0.449908D-01 -0.150359D-02 -0.564903D-03
|
|
7 -0.652341D-01 -0.247639D-03 -0.432213D-03 -0.868210D-02 -0.277977D-01
|
|
8 0.292465D-03 0.349254D-01 -0.919173D-03 -0.277629D-01 -0.168652D-01
|
|
9 0.385620D-03 -0.862572D-03 0.458486D-02 0.380254D-03 0.790927D-03
|
|
10 -0.446469D-02 -0.246347D-02 0.385076D-04 0.460145D-03 -0.777686D-03
|
|
11 -0.341243D-02 0.104520D-02 0.670994D-04 -0.172716D-02 -0.822500D-03
|
|
12 0.166094D-03 -0.229503D-03 0.886364D-02 0.135960D-03 0.350623D-03
|
|
13 -0.864914D-02 0.277637D-01 -0.374822D-03 -0.652157D-01 0.296043D-03
|
|
14 0.277888D-01 -0.168899D-01 0.796454D-03 -0.246200D-03 0.349736D-01
|
|
15 -0.388099D-03 0.799945D-03 -0.687219D-02 -0.405256D-03 -0.917593D-03
|
|
16 0.461129D-03 0.778147D-03 0.266852D-04 -0.446193D-02 0.246683D-02
|
|
17 0.172658D-02 -0.827933D-03 -0.455952D-04 0.341697D-02 0.104169D-02
|
|
18 -0.121931D-03 0.330797D-03 0.115222D-02 -0.164497D-03 -0.210381D-03
|
|
19 0.180938D-01 -0.877703D-01 -0.205411D-03 -0.330121D+00 -0.104762D+00
|
|
20 -0.181386D-01 -0.639493D-01 -0.701874D-03 -0.106226D+00 -0.139047D+00
|
|
21 0.614741D-03 -0.146288D-02 0.136734D-01 0.125773D-02 0.158023D-02
|
|
22 -0.330217D+00 0.104866D+00 -0.342437D-03 0.181446D-01 0.877574D-01
|
|
23 0.106316D+00 -0.139048D+00 0.776877D-03 0.180754D-01 -0.640448D-01
|
|
24 -0.125388D-02 0.156747D-02 -0.637605D-01 -0.627973D-03 -0.149344D-02
|
|
25 0.150804D-02 -0.515870D-02 -0.342932D-04 -0.293917D+00 0.121627D+00
|
|
26 0.267862D-01 -0.181908D-01 -0.578722D-04 0.121421D+00 -0.991596D-01
|
|
27 -0.113585D-03 0.201757D-03 -0.348541D-02 0.374595D-03 -0.615051D-03
|
|
28 -0.294058D+00 -0.121555D+00 -0.379860D-03 0.149985D-02 0.514870D-02
|
|
29 -0.121346D+00 -0.990584D-01 -0.124036D-03 -0.267921D-01 -0.181789D-01
|
|
30 -0.149165D-03 -0.488978D-03 -0.292031D-01 0.106806D-03 0.184664D-03
|
|
6 7 8 9 10
|
|
6 0.120049D+00
|
|
7 0.357255D-03 0.770512D+00
|
|
8 0.797316D-03 -0.322023D-01 0.467929D+00
|
|
9 -0.686682D-02 -0.976678D-03 -0.847083D-03 0.120054D+00
|
|
10 -0.213369D-04 -0.293930D+00 0.121694D+00 0.215627D-03 0.310398D+00
|
|
11 -0.358430D-04 0.121476D+00 -0.992307D-01 -0.451098D-04 -0.124827D+00
|
|
12 0.115407D-02 -0.195891D-04 -0.402617D-03 -0.291995D-01 -0.174893D-03
|
|
13 0.418357D-03 -0.883847D-01 -0.519031D-01 -0.411967D-03 0.151224D-02
|
|
14 -0.852402D-03 0.518157D-01 -0.165887D+00 0.964755D-03 -0.515719D-02
|
|
15 0.457794D-02 0.444417D-03 0.101860D-02 -0.449860D-01 -0.248918D-04
|
|
16 -0.310645D-04 0.150215D-02 0.515075D-02 0.210709D-04 0.137428D-02
|
|
17 0.590264D-04 -0.267975D-01 -0.181708D-01 -0.268376D-04 -0.180056D-03
|
|
18 0.886086D-02 0.987796D-04 0.165918D-03 -0.347878D-02 -0.152165D-04
|
|
19 0.411003D-03 0.181287D-01 0.877029D-01 0.168431D-03 0.181197D-02
|
|
20 0.693682D-03 0.181391D-01 -0.639562D-01 -0.660393D-03 -0.790866D-03
|
|
21 -0.637633D-01 -0.610288D-03 -0.150391D-02 0.136731D-01 0.447302D-04
|
|
22 0.161335D-03 -0.329914D+00 -0.104661D+00 0.282011D-03 -0.165705D-01
|
|
23 -0.663317D-03 -0.106068D+00 -0.138963D+00 0.672596D-03 0.116883D-01
|
|
24 0.136735D-01 0.115963D-02 0.154054D-02 -0.637984D-01 -0.621335D-04
|
|
25 0.578128D-03 0.460694D-03 -0.777522D-03 -0.208906D-04 -0.322187D-04
|
|
26 -0.229074D-03 -0.172725D-02 -0.824641D-03 -0.387979D-04 0.434318D-04
|
|
27 -0.292112D-01 0.130712D-03 0.350795D-03 0.114962D-02 -0.557367D-05
|
|
28 0.275820D-04 -0.445820D-02 0.246671D-02 -0.434776D-04 -0.558663D-03
|
|
29 -0.352502D-04 0.340979D-02 0.104243D-02 0.525155D-04 0.770468D-03
|
|
30 -0.348338D-02 -0.152027D-03 -0.200384D-03 0.886741D-02 0.517966D-05
|
|
11 12 13 14 15
|
|
11 0.113607D+00
|
|
12 0.105331D-03 0.238442D-01
|
|
13 0.267884D-01 -0.108665D-03 0.770394D+00
|
|
14 -0.181800D-01 0.182709D-03 0.322142D-01 0.467893D+00
|
|
15 -0.405667D-04 -0.348067D-02 0.902445D-03 -0.949005D-03 0.120073D+00
|
|
16 0.180047D-03 0.155142D-04 -0.294081D+00 -0.121602D+00 -0.110445D-03
|
|
17 0.205877D-02 -0.142018D-04 -0.121385D+00 -0.991135D-01 0.217956D-04
|
|
18 -0.736841D-05 -0.376833D-02 0.151057D-03 -0.315742D-03 -0.291988D-01
|
|
19 -0.115006D-03 -0.126745D-03 -0.329651D+00 0.104615D+00 -0.284568D-03
|
|
20 -0.430766D-02 -0.200629D-03 0.106053D+00 -0.139068D+00 0.766820D-03
|
|
21 0.579894D-04 0.107902D-01 -0.122146D-02 0.154148D-02 -0.638131D-01
|
|
22 -0.176365D-01 0.127353D-03 0.180769D-01 -0.877372D-01 -0.214582D-03
|
|
23 0.520222D-02 0.209986D-03 -0.181423D-01 -0.639509D-01 -0.713811D-03
|
|
24 -0.908072D-04 -0.469260D-02 0.605381D-03 -0.147819D-02 0.136804D-01
|
|
25 0.433858D-04 -0.813056D-05 -0.446353D-02 -0.246562D-02 0.547648D-04
|
|
26 0.174018D-03 -0.176246D-04 -0.341200D-02 0.104470D-02 0.612828D-04
|
|
27 -0.200237D-04 -0.215683D-02 0.158529D-03 -0.217331D-03 0.886782D-02
|
|
28 -0.770154D-03 -0.689859D-05 0.461285D-03 0.775123D-03 0.262149D-04
|
|
29 0.453453D-03 0.159269D-04 0.172731D-02 -0.821896D-03 -0.474722D-04
|
|
30 0.929919D-05 -0.135414D-02 -0.118850D-03 0.327270D-03 0.115147D-02
|
|
16 17 18 19 20
|
|
16 0.310542D+00
|
|
17 0.124735D+00 0.113480D+00
|
|
18 0.601042D-04 0.377224D-04 0.238407D-01
|
|
19 -0.165579D-01 0.176453D-01 -0.134314D-03 0.721897D+00
|
|
20 -0.116801D-01 0.520551D-02 0.172970D-03 0.175559D-03 0.391142D+00
|
|
21 0.664170D-04 -0.921096D-04 -0.468858D-02 -0.837992D-04 -0.123466D-02
|
|
22 0.181224D-02 0.111166D-03 0.119388D-03 -0.688456D-01 -0.705050D-05
|
|
23 0.784917D-03 -0.430155D-02 -0.172128D-03 0.390998D-04 0.130864D-01
|
|
24 -0.420781D-04 0.606017D-04 0.107905D-01 0.141732D-04 0.113589D-02
|
|
25 -0.558869D-03 0.770788D-03 0.197268D-05 -0.165683D-01 0.116879D-01
|
|
26 -0.770124D-03 0.453308D-03 0.102793D-04 -0.176451D-01 0.519780D-02
|
|
27 -0.928851D-05 0.143723D-04 -0.135338D-02 0.125392D-03 0.200980D-03
|
|
28 -0.322467D-04 -0.434070D-04 0.465608D-05 0.181184D-02 0.787742D-03
|
|
29 -0.434222D-04 0.174024D-03 -0.120668D-04 0.114622D-03 -0.430317D-02
|
|
30 0.308406D-05 -0.147742D-04 -0.215634D-02 0.115838D-03 -0.172790D-03
|
|
21 22 23 24 25
|
|
21 0.985316D-01
|
|
22 0.418688D-04 0.722266D+00
|
|
23 0.113546D-02 -0.230527D-03 0.391125D+00
|
|
24 -0.104965D-01 0.837023D-04 -0.121362D-02 0.985043D-01
|
|
25 -0.548475D-04 0.181080D-02 -0.787764D-03 0.623438D-04 0.310386D+00
|
|
26 -0.744689D-04 -0.117824D-03 -0.430131D-02 0.516662D-04 -0.124758D+00
|
|
27 -0.469312D-02 -0.125935D-03 -0.203447D-03 0.107917D-01 -0.556061D-03
|
|
28 -0.550906D-04 -0.165632D-01 -0.116748D-01 0.608330D-04 0.137464D-02
|
|
29 0.528669D-04 0.176556D-01 0.519505D-02 -0.801159D-04 -0.180513D-03
|
|
30 0.107863D-01 -0.132705D-03 0.171400D-03 -0.469250D-02 -0.229859D-04
|
|
26 27 28 29 30
|
|
26 0.113547D+00
|
|
27 0.299384D-03 0.238551D-01
|
|
28 0.180583D-03 0.212163D-04 0.310522D+00
|
|
29 0.205910D-02 -0.114361D-04 0.124685D+00 0.113438D+00
|
|
30 -0.477461D-05 -0.376428D-02 0.344825D-03 0.189068D-03 0.238485D-01
|
|
Leave Link 716 at Tue Feb 24 16:27:07 2015, MaxMem= 655360000 cpu: 1.7
|
|
(Enter /opt/g09/l103.exe)
|
|
|
|
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
|
|
Berny optimization.
|
|
Search for a local minimum.
|
|
Step number 1 out of a maximum of 2
|
|
All quantities printed in internal units (Hartrees-Bohrs-Radians)
|
|
Second derivative matrix not updated -- analytic derivatives used.
|
|
Eigenvalues --- 0.01853 0.01960 0.04811 0.04914 0.05168
|
|
Eigenvalues --- 0.06703 0.07715 0.08340 0.13561 0.15088
|
|
Eigenvalues --- 0.15428 0.16187 0.22611 0.25728 0.30057
|
|
Eigenvalues --- 0.34104 0.66196 0.67865 0.68974 0.73106
|
|
Eigenvalues --- 1.01191 1.06953 1.14540 1.36875
|
|
Angle between quadratic step and forces= 43.82 degrees.
|
|
Linear search not attempted -- first point.
|
|
TrRot= -0.000009 -0.000013 0.000038 1.656541 -0.000402 -1.656544
|
|
Variable Old X -DE/DX Delta X Delta X Delta X New X
|
|
(Linear) (Quad) (Total)
|
|
X1 -2.26637 -0.00008 0.00000 0.00000 -0.00001 -2.26639
|
|
Y1 -1.37197 0.00008 0.00000 0.00021 0.00020 -1.37176
|
|
Z1 -0.00194 0.00044 0.00000 0.00167 0.00124 -0.00070
|
|
X2 -2.26567 -0.00009 0.00000 -0.00013 -0.00013 -2.26580
|
|
Y2 1.37267 -0.00001 0.00000 0.00001 0.00001 1.37268
|
|
Z2 0.00170 -0.00038 0.00000 -0.00120 -0.00054 0.00116
|
|
X3 2.26574 0.00001 0.00000 0.00004 0.00003 2.26577
|
|
Y3 -1.37251 -0.00005 0.00000 -0.00019 -0.00021 -1.37272
|
|
Z3 -0.00110 0.00039 0.00000 0.00066 0.00007 -0.00104
|
|
X4 4.10071 -0.00002 0.00000 -0.00006 -0.00007 4.10064
|
|
Y4 -2.28399 -0.00001 0.00000 -0.00034 -0.00037 -2.28435
|
|
Z4 -0.00252 0.00010 0.00000 0.00175 0.00073 -0.00179
|
|
X5 2.26651 -0.00007 0.00000 -0.00015 -0.00015 2.26636
|
|
Y5 1.37168 0.00008 0.00000 0.00006 0.00004 1.37172
|
|
Z5 0.00143 -0.00046 0.00000 -0.00111 -0.00060 0.00083
|
|
X6 4.10194 -0.00002 0.00000 -0.00033 -0.00034 4.10161
|
|
Y6 2.28218 0.00002 0.00000 0.00042 0.00039 2.28257
|
|
Z6 0.00194 -0.00007 0.00000 -0.00144 -0.00063 0.00131
|
|
X7 0.00047 0.00011 0.00000 0.00007 0.00007 0.00054
|
|
Y7 2.59860 0.00003 0.00000 0.00013 0.00011 2.59872
|
|
Z7 -0.00283 0.00066 0.00000 0.00358 0.00466 0.00183
|
|
X8 -0.00064 0.00008 0.00000 0.00010 0.00008 -0.00057
|
|
Y8 -2.59844 -0.00013 0.00000 -0.00031 -0.00033 -2.59876
|
|
Z8 0.00262 -0.00064 0.00000 -0.00333 -0.00433 -0.00171
|
|
X9 -4.10087 0.00004 0.00000 0.00020 0.00020 -4.10067
|
|
Y9 2.28382 0.00001 0.00000 0.00049 0.00049 2.28431
|
|
Z9 0.00590 -0.00017 0.00000 -0.00508 -0.00399 0.00191
|
|
X10 -4.10197 0.00004 0.00000 0.00035 0.00033 -4.10164
|
|
Y10 -2.28226 -0.00001 0.00000 -0.00035 -0.00035 -2.28261
|
|
Z10 -0.00459 0.00013 0.00000 0.00414 0.00340 -0.00118
|
|
Item Value Threshold Converged?
|
|
Maximum Force 0.000661 0.000450 NO
|
|
RMS Force 0.000237 0.000300 YES
|
|
Maximum Displacement 0.004657 0.001800 NO
|
|
RMS Displacement 0.001551 0.001200 NO
|
|
Predicted change in Energy=-4.163814D-06
|
|
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
|
|
|
|
Leave Link 103 at Tue Feb 24 16:27:08 2015, MaxMem= 655360000 cpu: 1.8
|
|
(Enter /opt/g09/l9999.exe)
|
|
1\1\GINC-MAGGIE\Freq\RB2PLYPD-FC\6-31G(d)\C6H4\HABERHAUER\24-Feb-2015\
|
|
0\\#p freq 6-31g* rb2plypd=fc temperature=298.15 pressure=1.000 scale=
|
|
1.000\\xxx\\0,1\C,-1.199313,-0.726013,-0.001026\C,-1.198941,0.726387,0
|
|
.000898\C,1.19898,-0.726303,-0.000584\H,2.170003,-1.208633,-0.001334\C
|
|
,1.199384,0.725863,0.000757\H,2.170655,1.207675,0.001028\C,0.000247,1.
|
|
375122,-0.001496\C,-0.000341,-1.375033,0.001386\H,-2.170086,1.208544,0
|
|
.003121\H,-2.170667,-1.207721,-0.002427\\Version=EM64L-G09RevA.02\Stat
|
|
e=1-A\HF=-230.3078845\MP2=-230.6123638\RMSD=6.521e-09\RMSF=2.370e-04\Z
|
|
eroPoint=0.0751743\Thermal=0.0793604\Dipole=-0.0000555,0.0000144,0.000
|
|
1078\DipoleDeriv=-0.0232377,-0.1217885,-0.0010516,0.0912262,-0.1067452
|
|
,-0.0002122,0.0000945,-0.0013946,-0.1360685,-0.0233648,0.1211214,0.001
|
|
0071,-0.0912439,-0.1078142,-0.000036,-0.0004447,-0.0014289,-0.1360597,
|
|
-0.02324,0.1219236,0.0009858,-0.091155,-0.1067246,-0.0001897,0.0004648
|
|
,-0.0014734,-0.1360642,0.0291638,0.0146678,-0.0000545,0.0553852,0.0419
|
|
089,-0.0002853,-0.0005142,-0.0000323,0.152913,-0.0230732,-0.1214439,-0
|
|
.0009718,0.0911267,-0.1076777,-0.0002827,-0.0007229,-0.0016755,-0.1359
|
|
994,0.029112,-0.0147058,0.0000508,-0.0553647,0.0420602,-0.0002792,0.00
|
|
06916,0.0000053,0.1529125,-0.0118401,0.000289,-0.0000238,-0.000026,0.1
|
|
308191,0.0009929,0.0004076,0.003194,-0.0337627,-0.0118542,-0.0001134,0
|
|
.0000292,0.0000243,0.1302181,0.0010209,-0.000226,0.0030661,-0.0337333,
|
|
0.0291655,0.0147002,-0.0000022,0.055386,0.0419779,-0.0003709,-0.000268
|
|
8,-0.0001769,0.1529351,0.0291687,-0.0146502,0.000031,-0.0553588,0.0419
|
|
775,-0.0003578,0.000518,-0.0000839,0.1529271\Polar=71.5658399,-0.00248
|
|
88,53.8359668,-0.0005614,-0.0454304,20.6868741\PG=C01 [X(C6H4)]\NImag=
|
|
0\\0.77094521,0.03189898,0.46734764,0.00125788,-0.00068680,0.12003779,
|
|
-0.08838529,0.05188865,0.00044597,0.77067873,-0.05191151,-0.16535432,0
|
|
.00089492,-0.03204690,0.46745715,-0.00039767,0.00083076,-0.04499076,-0
|
|
.00150359,-0.00056490,0.12004907,-0.06523411,-0.00024764,-0.00043221,-
|
|
0.00868210,-0.02779770,0.00035725,0.77051170,0.00029247,0.03492540,-0.
|
|
00091917,-0.02776287,-0.01686524,0.00079732,-0.03220231,0.46792934,0.0
|
|
0038562,-0.00086257,0.00458486,0.00038025,0.00079093,-0.00686682,-0.00
|
|
097668,-0.00084708,0.12005441,-0.00446469,-0.00246347,0.00003851,0.000
|
|
46014,-0.00077769,-0.00002134,-0.29393006,0.12169382,0.00021563,0.3103
|
|
9754,-0.00341243,0.00104520,0.00006710,-0.00172716,-0.00082250,-0.0000
|
|
3584,0.12147623,-0.09923067,-0.00004511,-0.12482678,0.11360720,0.00016
|
|
609,-0.00022950,0.00886364,0.00013596,0.00035062,0.00115407,-0.0000195
|
|
9,-0.00040262,-0.02919948,-0.00017489,0.00010533,0.02384417,-0.0086491
|
|
4,0.02776371,-0.00037482,-0.06521567,0.00029604,0.00041836,-0.08838472
|
|
,-0.05190307,-0.00041197,0.00151224,0.02678837,-0.00010866,0.77039384,
|
|
0.02778881,-0.01688990,0.00079645,-0.00024620,0.03497363,-0.00085240,0
|
|
.05181574,-0.16588710,0.00096476,-0.00515719,-0.01818003,0.00018271,0.
|
|
03221418,0.46789332,-0.00038810,0.00079995,-0.00687219,-0.00040526,-0.
|
|
00091759,0.00457794,0.00044442,0.00101860,-0.04498595,-0.00002489,-0.0
|
|
0004057,-0.00348067,0.00090244,-0.00094901,0.12007310,0.00046113,0.000
|
|
77815,0.00002669,-0.00446193,0.00246683,-0.00003106,0.00150215,0.00515
|
|
075,0.00002107,0.00137428,0.00018005,0.00001551,-0.29408058,-0.1216022
|
|
3,-0.00011044,0.31054168,0.00172658,-0.00082793,-0.00004560,0.00341697
|
|
,0.00104169,0.00005903,-0.02679753,-0.01817077,-0.00002684,-0.00018006
|
|
,0.00205877,-0.00001420,-0.12138501,-0.09911352,0.00002180,0.12473521,
|
|
0.11348047,-0.00012193,0.00033080,0.00115222,-0.00016450,-0.00021038,0
|
|
.00886086,0.00009878,0.00016592,-0.00347878,-0.00001522,-0.00000737,-0
|
|
.00376833,0.00015106,-0.00031574,-0.02919884,0.00006010,0.00003772,0.0
|
|
2384072,0.01809381,-0.08777028,-0.00020541,-0.33012101,-0.10476171,0.0
|
|
0041100,0.01812869,0.08770292,0.00016843,0.00181197,-0.00011501,-0.000
|
|
12675,-0.32965065,0.10461457,-0.00028457,-0.01655785,0.01764528,-0.000
|
|
13431,0.72189714,-0.01813860,-0.06394930,-0.00070187,-0.10622638,-0.13
|
|
904716,0.00069368,0.01813907,-0.06395617,-0.00066039,-0.00079087,-0.00
|
|
430766,-0.00020063,0.10605272,-0.13906826,0.00076682,-0.01168012,0.005
|
|
20551,0.00017297,0.00017556,0.39114198,0.00061474,-0.00146288,0.013673
|
|
42,0.00125773,0.00158023,-0.06376329,-0.00061029,-0.00150391,0.0136731
|
|
4,0.00004473,0.00005799,0.01079016,-0.00122146,0.00154148,-0.06381312,
|
|
0.00006642,-0.00009211,-0.00468858,-0.00008380,-0.00123466,0.09853158,
|
|
-0.33021735,0.10486579,-0.00034244,0.01814458,0.08775741,0.00016133,-0
|
|
.32991404,-0.10466090,0.00028201,-0.01657054,-0.01763650,0.00012735,0.
|
|
01807693,-0.08773718,-0.00021458,0.00181224,0.00011117,0.00011939,-0.0
|
|
6884561,-0.00000705,0.00004187,0.72226616,0.10631597,-0.13904765,0.000
|
|
77688,0.01807542,-0.06404475,-0.00066332,-0.10606840,-0.13896258,0.000
|
|
67260,0.01168832,0.00520222,0.00020999,-0.01814226,-0.06395094,-0.0007
|
|
1381,0.00078492,-0.00430155,-0.00017213,0.00003910,0.01308642,0.001135
|
|
46,-0.00023053,0.39112509,-0.00125388,0.00156747,-0.06376045,-0.000627
|
|
97,-0.00149344,0.01367355,0.00115963,0.00154054,-0.06379840,-0.0000621
|
|
3,-0.00009081,-0.00469260,0.00060538,-0.00147819,0.01368044,-0.0000420
|
|
8,0.00006060,0.01079045,0.00001417,0.00113589,-0.01049651,0.00008370,-
|
|
0.00121362,0.09850431,0.00150804,-0.00515870,-0.00003429,-0.29391730,0
|
|
.12162652,0.00057813,0.00046069,-0.00077752,-0.00002089,-0.00003222,0.
|
|
00004339,-0.00000813,-0.00446353,-0.00246562,0.00005476,-0.00055887,0.
|
|
00077079,0.00000197,-0.01656833,0.01168792,-0.00005485,0.00181080,-0.0
|
|
0078776,0.00006234,0.31038608,0.02678615,-0.01819075,-0.00005787,0.121
|
|
42058,-0.09915961,-0.00022907,-0.00172725,-0.00082464,-0.00003880,0.00
|
|
004343,0.00017402,-0.00001762,-0.00341200,0.00104470,0.00006128,-0.000
|
|
77012,0.00045331,0.00001028,-0.01764505,0.00519780,-0.00007447,-0.0001
|
|
1782,-0.00430131,0.00005167,-0.12475849,0.11354738,-0.00011359,0.00020
|
|
176,-0.00348541,0.00037460,-0.00061505,-0.02921123,0.00013071,0.000350
|
|
80,0.00114962,-0.00000557,-0.00002002,-0.00215683,0.00015853,-0.000217
|
|
33,0.00886782,-0.00000929,0.00001437,-0.00135338,0.00012539,0.00020098
|
|
,-0.00469312,-0.00012593,-0.00020345,0.01079173,-0.00055606,0.00029938
|
|
,0.02385509,-0.29405761,-0.12155518,-0.00037986,0.00149985,0.00514870,
|
|
0.00002758,-0.00445820,0.00246671,-0.00004348,-0.00055866,-0.00077015,
|
|
-0.00000690,0.00046129,0.00077512,0.00002621,-0.00003225,-0.00004341,0
|
|
.00000466,0.00181184,0.00078774,-0.00005509,-0.01656317,-0.01167478,0.
|
|
00006083,0.00137464,0.00018058,0.00002122,0.31052228,-0.12134643,-0.09
|
|
905838,-0.00012404,-0.02679211,-0.01817889,-0.00003525,0.00340979,0.00
|
|
104243,0.00005252,0.00077047,0.00045345,0.00001593,0.00172731,-0.00082
|
|
190,-0.00004747,-0.00004342,0.00017402,-0.00001207,0.00011462,-0.00430
|
|
317,0.00005287,0.01765562,0.00519505,-0.00008012,-0.00018051,0.0020591
|
|
0,-0.00001144,0.12468466,0.11343827,-0.00014916,-0.00048898,-0.0292031
|
|
2,0.00010681,0.00018466,-0.00348338,-0.00015203,-0.00020038,0.00886741
|
|
,0.00000518,0.00000930,-0.00135414,-0.00011885,0.00032727,0.00115147,0
|
|
.00000308,-0.00001477,-0.00215634,0.00011584,-0.00017279,0.01078634,-0
|
|
.00013270,0.00017140,-0.00469250,-0.00002299,-0.00000477,-0.00376428,0
|
|
.00034482,0.00018907,0.02384855\\0.00008149,-0.00007933,-0.00043648,0.
|
|
00009204,0.00001343,0.00037925,-0.00001151,0.00005144,-0.00039028,0.00
|
|
001813,0.00001428,-0.00010477,0.00006834,-0.00007890,0.00045794,0.0000
|
|
1861,-0.00002150,0.00007415,-0.00010634,-0.00003390,-0.00066076,-0.000
|
|
07734,0.00013086,0.00064261,-0.00004312,-0.00000930,0.00017095,-0.0000
|
|
4029,0.00001291,-0.00013261\\\@
|
|
|
|
|
|
LEARN FROM YESTERDAY,
|
|
LIVE FOR TODAY,
|
|
LOOK TO TOMORROW,
|
|
REST THIS AFTERNOON.
|
|
|
|
-- SNOOPY
|
|
Job cpu time: 0 days 0 hours 18 minutes 36.4 seconds.
|
|
File lengths (MBytes): RWF= 672 Int= 0 D2E= 0 Chk= 2 Scr= 1
|
|
Normal termination of Gaussian 09 at Tue Feb 24 16:27:08 2015.
|