1383 lines
81 KiB
Plaintext
1383 lines
81 KiB
Plaintext
Entering Gaussian System, Link 0=g09
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Input=h-h-endiin-xxx-1b2-f01a-631s.gjf
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Output=h-h-endiin-xxx-1b2-f01a-631s.log
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Initial command:
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/opt/g09/l1.exe /scratch/g09/Gau-5842.inp -scrdir=/scratch/g09/
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Entering Link 1 = /opt/g09/l1.exe PID= 5844.
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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-xxx-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 15:44:09 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 0.67702 1.09658 0.00003
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H 1.19207 2.05343 0.00006
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C -0.67704 1.09657 -0.00004
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H -1.19212 2.0534 -0.00005
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C -1.48456 -0.07181 -0.00005
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C 1.48458 -0.07179 0.00007
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C -2.20996 -1.04746 0.00003
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H -2.82517 -1.91734 0.00006
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C 2.20997 -1.04745 -0.00005
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H 2.82519 -1.91733 -0.00004
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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 1 12 1 12 12 12 1 12 1
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AtmWgt= 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250
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NucSpn= 0 1 0 1 0 0 0 1 0 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 2.7928460 0.0000000 2.7928460 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460
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Leave Link 101 at Tue Feb 24 15:44:09 2015, MaxMem= 655360000 cpu: 0.3
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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 15:44:09 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 0.677016 1.096583 0.000025
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2 1 0 1.192065 2.053430 0.000056
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3 6 0 -0.677040 1.096569 -0.000035
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4 1 0 -1.192120 2.053399 -0.000049
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5 6 0 -1.484562 -0.071805 -0.000047
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6 6 0 1.484578 -0.071792 0.000068
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7 6 0 -2.209958 -1.047463 0.000034
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8 1 0 -2.825174 -1.917342 0.000060
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9 6 0 2.209971 -1.047452 -0.000049
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10 1 0 2.825192 -1.917328 -0.000041
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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 H 1.086661 0.000000
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3 C 1.354056 2.099794 0.000000
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4 H 2.099801 2.384185 1.086661 0.000000
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5 C 2.457143 3.417741 1.420278 2.145231 0.000000
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6 C 1.420302 2.145258 2.457165 3.417770 2.969140
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7 C 3.596047 4.603183 2.635661 3.263639 1.215775
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8 H 4.620506 5.648472 3.701100 4.293443 2.281063
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9 C 2.635685 3.263679 3.596062 4.603205 3.821186
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10 H 3.701124 4.293486 4.620520 5.648493 4.688276
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6 7 8 9 10
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6 C 0.000000
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7 C 3.821195 0.000000
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8 H 4.688285 1.065448 0.000000
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9 C 1.215774 4.419929 5.109735 0.000000
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10 H 2.281063 5.109736 5.650366 1.065449 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 0.677016 1.096583 0.000025
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2 1 0 1.192065 2.053430 0.000056
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3 6 0 -0.677040 1.096569 -0.000035
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4 1 0 -1.192120 2.053399 -0.000049
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5 6 0 -1.484562 -0.071805 -0.000047
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6 6 0 1.484578 -0.071792 0.000068
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7 6 0 -2.209958 -1.047463 0.000034
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8 1 0 -2.825174 -1.917342 0.000060
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9 6 0 2.209971 -1.047452 -0.000049
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10 1 0 2.825192 -1.917328 -0.000041
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---------------------------------------------------------------------
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Rotational constants (GHZ): 7.0957117 2.5261014 1.8629012
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Leave Link 202 at Tue Feb 24 15:44:09 2015, MaxMem= 655360000 cpu: 0.1
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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 165.6798172516 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 = -0.0026057965 Hartrees.
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Nuclear repulsion after empirical dispersion term = 165.6772114551 Hartrees.
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Leave Link 301 at Tue Feb 24 15:44:09 2015, MaxMem= 655360000 cpu: 0.3
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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= 620 NPtTot= 78612 NUsed= 83095 NTot= 83127
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NSgBfM= 97 97 97 98 98 NAtAll= 10 10.
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Leave Link 302 at Tue Feb 24 15:44:10 2015, MaxMem= 655360000 cpu: 2.2
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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 15:44:10 2015, MaxMem= 655360000 cpu: 0.2
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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= -230.972651042334
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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 15:44:11 2015, MaxMem= 655360000 cpu: 4.2
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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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82992 words used for storage of precomputed grid.
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Keep R1 ints in memory in canonical form, NReq=12817686.
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IEnd= 131472 IEndB= 131472 NGot= 655360000 MDV= 643486317
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LenX= 643486317 LenY= 643476272
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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= -230.184414912678
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DIIS: error= 5.04D-02 at cycle 1 NSaved= 1.
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NSaved= 1 IEnMin= 1 EnMin= -230.184414912678 IErMin= 1 ErrMin= 5.04D-02
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ErrMax= 5.04D-02 EMaxC= 1.00D-01 BMatC= 1.76D-01 BMatP= 1.76D-01
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IDIUse=3 WtCom= 4.96D-01 WtEn= 5.04D-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= 0.264 Goal= None Shift= 0.000
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GapD= 0.264 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=1.20D-02 MaxDP=1.70D-01 OVMax= 1.32D-01
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Cycle 2 Pass 0 IDiag 1:
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E= -230.287355440810 Delta-E= -0.102940528132 Rises=F Damp=T
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DIIS: error= 1.42D-02 at cycle 2 NSaved= 2.
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NSaved= 2 IEnMin= 2 EnMin= -230.287355440810 IErMin= 2 ErrMin= 1.42D-02
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ErrMax= 1.42D-02 EMaxC= 1.00D-01 BMatC= 1.94D-02 BMatP= 1.76D-01
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IDIUse=3 WtCom= 8.58D-01 WtEn= 1.42D-01
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Coeff-Com: -0.359D+00 0.136D+01
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Coeff-En: 0.000D+00 0.100D+01
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Coeff: -0.308D+00 0.131D+01
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Gap= 0.269 Goal= None Shift= 0.000
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RMSDP=4.68D-03 MaxDP=9.45D-02 DE=-1.03D-01 OVMax= 4.70D-02
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Cycle 3 Pass 0 IDiag 1:
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E= -230.372166422298 Delta-E= -0.084810981488 Rises=F Damp=F
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DIIS: error= 2.05D-03 at cycle 3 NSaved= 3.
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NSaved= 3 IEnMin= 3 EnMin= -230.372166422298 IErMin= 3 ErrMin= 2.05D-03
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ErrMax= 2.05D-03 EMaxC= 1.00D-01 BMatC= 3.56D-04 BMatP= 1.94D-02
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IDIUse=3 WtCom= 9.79D-01 WtEn= 2.05D-02
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Coeff-Com: -0.390D-01 0.957D-01 0.943D+00
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Coeff-En: 0.000D+00 0.000D+00 0.100D+01
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Coeff: -0.382D-01 0.937D-01 0.944D+00
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Gap= 0.267 Goal= None Shift= 0.000
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RMSDP=4.28D-04 MaxDP=4.96D-03 DE=-8.48D-02 OVMax= 8.91D-03
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Cycle 4 Pass 0 IDiag 1:
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E= -230.372248797611 Delta-E= -0.000082375313 Rises=F Damp=F
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DIIS: error= 1.91D-03 at cycle 4 NSaved= 4.
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NSaved= 4 IEnMin= 4 EnMin= -230.372248797611 IErMin= 4 ErrMin= 1.91D-03
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ErrMax= 1.91D-03 EMaxC= 1.00D-01 BMatC= 3.20D-04 BMatP= 3.56D-04
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IDIUse=3 WtCom= 9.81D-01 WtEn= 1.91D-02
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Coeff-Com: -0.903D-02 0.737D-02 0.500D+00 0.502D+00
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Coeff-En: 0.000D+00 0.000D+00 0.433D+00 0.567D+00
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Coeff: -0.886D-02 0.723D-02 0.498D+00 0.503D+00
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Gap= 0.267 Goal= None Shift= 0.000
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RMSDP=2.05D-04 MaxDP=3.10D-03 DE=-8.24D-05 OVMax= 5.56D-03
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Cycle 5 Pass 0 IDiag 1:
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E= -230.372530526125 Delta-E= -0.000281728514 Rises=F Damp=F
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DIIS: error= 6.30D-04 at cycle 5 NSaved= 5.
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NSaved= 5 IEnMin= 5 EnMin= -230.372530526125 IErMin= 5 ErrMin= 6.30D-04
|
|
ErrMax= 6.30D-04 EMaxC= 1.00D-01 BMatC= 2.15D-05 BMatP= 3.20D-04
|
|
IDIUse=3 WtCom= 9.94D-01 WtEn= 6.30D-03
|
|
Coeff-Com: -0.101D-02-0.519D-02 0.186D+00 0.262D+00 0.558D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.999D-03-0.516D-02 0.185D+00 0.260D+00 0.561D+00
|
|
Gap= 0.268 Goal= None Shift= 0.000
|
|
RMSDP=5.20D-05 MaxDP=7.13D-04 DE=-2.82D-04 OVMax= 2.28D-03
|
|
|
|
Cycle 6 Pass 0 IDiag 1:
|
|
E= -230.372553334053 Delta-E= -0.000022807928 Rises=F Damp=F
|
|
DIIS: error= 1.25D-04 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -230.372553334053 IErMin= 6 ErrMin= 1.25D-04
|
|
ErrMax= 1.25D-04 EMaxC= 1.00D-01 BMatC= 1.18D-06 BMatP= 2.15D-05
|
|
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.25D-03
|
|
Coeff-Com: 0.724D-03-0.269D-02 0.482D-02 0.228D-01 0.204D+00 0.770D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.723D-03-0.268D-02 0.481D-02 0.228D-01 0.204D+00 0.770D+00
|
|
Gap= 0.268 Goal= None Shift= 0.000
|
|
RMSDP=1.77D-05 MaxDP=2.48D-04 DE=-2.28D-05 OVMax= 5.71D-04
|
|
|
|
Cycle 7 Pass 0 IDiag 1:
|
|
E= -230.372554826051 Delta-E= -0.000001491998 Rises=F Damp=F
|
|
DIIS: error= 2.93D-05 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -230.372554826051 IErMin= 7 ErrMin= 2.93D-05
|
|
ErrMax= 2.93D-05 EMaxC= 1.00D-01 BMatC= 2.97D-08 BMatP= 1.18D-06
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.179D-03 0.920D-04-0.165D-01-0.218D-01-0.216D-01 0.961D-01
|
|
Coeff-Com: 0.964D+00
|
|
Coeff: 0.179D-03 0.920D-04-0.165D-01-0.218D-01-0.216D-01 0.961D-01
|
|
Coeff: 0.964D+00
|
|
Gap= 0.268 Goal= None Shift= 0.000
|
|
RMSDP=3.98D-06 MaxDP=4.52D-05 DE=-1.49D-06 OVMax= 1.84D-04
|
|
|
|
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
E= -230.372555494166 Delta-E= -0.000000668116 Rises=F Damp=F
|
|
DIIS: error= 5.24D-06 at cycle 1 NSaved= 1.
|
|
NSaved= 1 IEnMin= 1 EnMin= -230.372555494166 IErMin= 1 ErrMin= 5.24D-06
|
|
ErrMax= 5.24D-06 EMaxC= 1.00D-01 BMatC= 1.23D-09 BMatP= 1.23D-09
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.100D+01
|
|
Coeff: 0.100D+01
|
|
Gap= 0.268 Goal= None Shift= 0.000
|
|
RMSDP=3.98D-06 MaxDP=4.52D-05 DE=-6.68D-07 OVMax= 4.22D-05
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
E= -230.372555497329 Delta-E= -0.000000003162 Rises=F Damp=F
|
|
DIIS: error= 2.22D-06 at cycle 2 NSaved= 2.
|
|
NSaved= 2 IEnMin= 2 EnMin= -230.372555497329 IErMin= 2 ErrMin= 2.22D-06
|
|
ErrMax= 2.22D-06 EMaxC= 1.00D-01 BMatC= 3.33D-10 BMatP= 1.23D-09
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.200D+00 0.800D+00
|
|
Coeff: 0.200D+00 0.800D+00
|
|
Gap= 0.268 Goal= None Shift= 0.000
|
|
RMSDP=4.14D-07 MaxDP=4.61D-06 DE=-3.16D-09 OVMax= 1.36D-05
|
|
|
|
Cycle 10 Pass 1 IDiag 1:
|
|
E= -230.372555497514 Delta-E= -0.000000000185 Rises=F Damp=F
|
|
DIIS: error= 2.48D-06 at cycle 3 NSaved= 3.
|
|
NSaved= 3 IEnMin= 3 EnMin= -230.372555497514 IErMin= 2 ErrMin= 2.22D-06
|
|
ErrMax= 2.48D-06 EMaxC= 1.00D-01 BMatC= 3.22D-10 BMatP= 3.33D-10
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.976D-01 0.528D+00 0.570D+00
|
|
Coeff: -0.976D-01 0.528D+00 0.570D+00
|
|
Gap= 0.268 Goal= None Shift= 0.000
|
|
RMSDP=1.79D-07 MaxDP=3.15D-06 DE=-1.85D-10 OVMax= 1.13D-05
|
|
|
|
Cycle 11 Pass 1 IDiag 1:
|
|
E= -230.372555497886 Delta-E= -0.000000000372 Rises=F Damp=F
|
|
DIIS: error= 3.34D-07 at cycle 4 NSaved= 4.
|
|
NSaved= 4 IEnMin= 4 EnMin= -230.372555497886 IErMin= 4 ErrMin= 3.34D-07
|
|
ErrMax= 3.34D-07 EMaxC= 1.00D-01 BMatC= 8.40D-12 BMatP= 3.22D-10
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.455D-01 0.862D-01 0.175D+00 0.785D+00
|
|
Coeff: -0.455D-01 0.862D-01 0.175D+00 0.785D+00
|
|
Gap= 0.268 Goal= None Shift= 0.000
|
|
RMSDP=5.11D-08 MaxDP=6.11D-07 DE=-3.72D-10 OVMax= 1.83D-06
|
|
|
|
Cycle 12 Pass 1 IDiag 1:
|
|
E= -230.372555497900 Delta-E= -0.000000000014 Rises=F Damp=F
|
|
DIIS: error= 2.02D-07 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -230.372555497900 IErMin= 5 ErrMin= 2.02D-07
|
|
ErrMax= 2.02D-07 EMaxC= 1.00D-01 BMatC= 9.05D-13 BMatP= 8.40D-12
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.299D-02-0.597D-01-0.395D-01 0.231D+00 0.865D+00
|
|
Coeff: 0.299D-02-0.597D-01-0.395D-01 0.231D+00 0.865D+00
|
|
Gap= 0.268 Goal= None Shift= 0.000
|
|
RMSDP=1.82D-08 MaxDP=2.63D-07 DE=-1.40D-11 OVMax= 1.36D-06
|
|
|
|
Cycle 13 Pass 1 IDiag 1:
|
|
E= -230.372555497902 Delta-E= -0.000000000002 Rises=F Damp=F
|
|
DIIS: error= 3.18D-08 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -230.372555497902 IErMin= 6 ErrMin= 3.18D-08
|
|
ErrMax= 3.18D-08 EMaxC= 1.00D-01 BMatC= 6.57D-14 BMatP= 9.05D-13
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.348D-02-0.191D-01-0.189D-01-0.569D-03 0.211D+00 0.824D+00
|
|
Coeff: 0.348D-02-0.191D-01-0.189D-01-0.569D-03 0.211D+00 0.824D+00
|
|
Gap= 0.268 Goal= None Shift= 0.000
|
|
RMSDP=5.00D-09 MaxDP=8.27D-08 DE=-2.10D-12 OVMax= 2.00D-07
|
|
|
|
SCF Done: E(RB2PLYPD) = -230.372555498 A.U. after 13 cycles
|
|
Convg = 0.4999D-08 -V/T = 2.0073
|
|
KE= 2.286995315012D+02 PE=-8.656362541840D+02 EE= 2.408869557297D+02
|
|
Leave Link 502 at Tue Feb 24 15:44:17 2015, MaxMem= 655360000 cpu: 29.1
|
|
(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 1.14D-04
|
|
Largest core mixing into a valence orbital is 2.63D-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
|
|
|
|
**** Warning!!: The largest alpha MO coefficient is 0.17966885D+02
|
|
|
|
Leave Link 801 at Tue Feb 24 15:44:17 2015, MaxMem= 655360000 cpu: 0.6
|
|
(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= 655237576 MDiskM= 92579 NBas2p= 4989
|
|
Disk-based method using ON**2 memory for 14 occupieds at a time.
|
|
Permanent disk used for amplitudes= 3004170 words.
|
|
Estimated scratch disk usage= 26561534 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= 24203774 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 = 0.6456188646D-01 E2= -0.3303874011D-01
|
|
alpha-beta T2 = 0.3690428077D+00 E2= -0.1883801328D+00
|
|
beta-beta T2 = 0.6456188646D-01 E2= -0.3303874011D-01
|
|
The integrals were generated 1 times.
|
|
E2(B2PLYPD) = -0.2544576131D+00 E(B2PLYPD) = -0.23062701311095D+03
|
|
Leave Link 906 at Tue Feb 24 15:44:40 2015, MaxMem= 655360000 cpu: 118.9
|
|
(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 15:44:40 2015, MaxMem= 655360000 cpu: 2.0
|
|
(Enter /opt/g09/l1102.exe)
|
|
Leave Link 1102 at Tue Feb 24 15:44:40 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 15:44:48 2015, MaxMem= 655360000 cpu: 38.5
|
|
(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=12591600.
|
|
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= 7.35D+01 7.48D+00.
|
|
AX will form 30 AO Fock derivatives at one time.
|
|
30 vectors produced by pass 1 Test12= 4.73D-15 3.03D-09 XBig12= 8.03D+00 7.48D-01.
|
|
30 vectors produced by pass 2 Test12= 4.73D-15 3.03D-09 XBig12= 1.76D-01 1.14D-01.
|
|
30 vectors produced by pass 3 Test12= 4.73D-15 3.03D-09 XBig12= 1.74D-03 1.14D-02.
|
|
30 vectors produced by pass 4 Test12= 4.73D-15 3.03D-09 XBig12= 6.16D-06 4.98D-04.
|
|
30 vectors produced by pass 5 Test12= 4.73D-15 3.03D-09 XBig12= 1.29D-08 2.43D-05.
|
|
17 vectors produced by pass 6 Test12= 4.73D-15 3.03D-09 XBig12= 2.95D-11 1.06D-06.
|
|
3 vectors produced by pass 7 Test12= 4.73D-15 3.03D-09 XBig12= 5.63D-14 5.13D-08.
|
|
Inverted reduced A of dimension 200 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 15:44:55 2015, MaxMem= 655360000 cpu: 47.5
|
|
(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 15:45:29 2015, MaxMem= 655360000 cpu: 189.0
|
|
(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= 655015374
|
|
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 = 0.6456188646D-01 E2= -0.3303874011D-01
|
|
alpha-beta T2 = 0.3690428077D+00 E2= -0.1883801328D+00
|
|
beta-beta T2 = 0.6456188646D-01 E2= -0.3303874011D-01
|
|
E2(B2PLYPD) = -0.2544576131D+00 E(B2PLYPD) = -0.23062701311095D+03
|
|
Leave Link 804 at Tue Feb 24 15:46:03 2015, MaxMem= 655360000 cpu: 165.9
|
|
(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=12593910.
|
|
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=2.56D-03 Max=4.04D-02
|
|
AX will form 1 AO Fock derivatives at one time.
|
|
LinEq1: Iter= 1 NonCon= 1 RMS=8.59D-04 Max=1.19D-02
|
|
LinEq1: Iter= 2 NonCon= 1 RMS=5.15D-04 Max=1.08D-02
|
|
LinEq1: Iter= 3 NonCon= 1 RMS=2.27D-04 Max=5.20D-03
|
|
LinEq1: Iter= 4 NonCon= 1 RMS=6.23D-05 Max=9.54D-04
|
|
LinEq1: Iter= 5 NonCon= 1 RMS=1.97D-05 Max=2.63D-04
|
|
LinEq1: Iter= 6 NonCon= 1 RMS=8.92D-06 Max=1.25D-04
|
|
LinEq1: Iter= 7 NonCon= 1 RMS=2.67D-06 Max=4.46D-05
|
|
LinEq1: Iter= 8 NonCon= 1 RMS=5.72D-07 Max=6.54D-06
|
|
LinEq1: Iter= 9 NonCon= 1 RMS=8.45D-08 Max=7.90D-07
|
|
LinEq1: Iter= 10 NonCon= 1 RMS=1.79D-08 Max=2.03D-07
|
|
LinEq1: Iter= 11 NonCon= 1 RMS=1.34D-08 Max=1.84D-07
|
|
LinEq1: Iter= 12 NonCon= 1 RMS=2.36D-09 Max=2.29D-08
|
|
LinEq1: Iter= 13 NonCon= 1 RMS=4.82D-10 Max=9.56D-09
|
|
LinEq1: Iter= 14 NonCon= 1 RMS=2.64D-10 Max=5.63D-09
|
|
LinEq1: Iter= 15 NonCon= 0 RMS=5.62D-11 Max=5.43D-10
|
|
Linear equations converged to 1.000D-10 1.000D-09 after 15 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 15:46:12 2015, MaxMem= 655360000 cpu: 44.7
|
|
(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 15:46:12 2015, MaxMem= 655360000 cpu: 0.3
|
|
(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 15:46:19 2015, MaxMem= 655360000 cpu: 39.9
|
|
(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 15:47:20 2015, MaxMem= 655360000 cpu: 331.9
|
|
(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 -- -10.66354 -10.66248 -10.63391 -10.63390 -10.62952
|
|
Alpha occ. eigenvalues -- -10.62952 -0.94528 -0.87152 -0.83404 -0.73774
|
|
Alpha occ. eigenvalues -- -0.63851 -0.59882 -0.57618 -0.54177 -0.48165
|
|
Alpha occ. eigenvalues -- -0.41116 -0.34444 -0.32529 -0.32065 -0.26556
|
|
Alpha virt. eigenvalues -- 0.00210 0.09512 0.12765 0.15290 0.18056
|
|
Alpha virt. eigenvalues -- 0.18159 0.20531 0.22549 0.23986 0.31215
|
|
Alpha virt. eigenvalues -- 0.44122 0.47816 0.49966 0.50991 0.52131
|
|
Alpha virt. eigenvalues -- 0.58678 0.58953 0.64003 0.65341 0.66588
|
|
Alpha virt. eigenvalues -- 0.68439 0.70314 0.75926 0.76886 0.79815
|
|
Alpha virt. eigenvalues -- 0.82937 0.83576 0.87152 0.90607 0.93746
|
|
Alpha virt. eigenvalues -- 0.95085 0.97419 1.02858 1.04183 1.12887
|
|
Alpha virt. eigenvalues -- 1.17478 1.29408 1.29663 1.35728 1.40804
|
|
Alpha virt. eigenvalues -- 1.52989 1.54074 1.57688 1.60927 1.65335
|
|
Alpha virt. eigenvalues -- 1.66279 1.67370 1.69207 1.69414 1.75599
|
|
Alpha virt. eigenvalues -- 1.83231 1.96616 2.00927 2.02811 2.07516
|
|
Alpha virt. eigenvalues -- 2.08329 2.10695 2.12207 2.13564 2.27017
|
|
Alpha virt. eigenvalues -- 2.36941 2.44192 2.50901 2.68595 2.73915
|
|
Alpha virt. eigenvalues -- 2.80749 2.87685 2.91550 2.96070 3.26461
|
|
Alpha virt. eigenvalues -- 3.46910 3.62571 4.22050 4.30536 4.38902
|
|
Alpha virt. eigenvalues -- 4.44967 4.73367 5.02050
|
|
Condensed to atoms (all electrons):
|
|
1 2 3 4 5 6
|
|
1 C 5.225440 0.367509 0.513233 -0.041892 -0.019199 0.381821
|
|
2 H 0.367509 0.501370 -0.041892 -0.002641 0.001544 -0.023497
|
|
3 C 0.513233 -0.041892 5.225464 0.367508 0.381828 -0.019203
|
|
4 H -0.041892 -0.002641 0.367508 0.501369 -0.023497 0.001544
|
|
5 C -0.019199 0.001544 0.381828 -0.023497 4.564122 -0.012525
|
|
6 C 0.381821 -0.023497 -0.019203 0.001544 -0.012525 4.564112
|
|
7 C 0.007744 -0.000134 -0.218074 0.001689 0.806442 -0.002945
|
|
8 H -0.000045 0.000000 0.002584 0.000016 0.023123 0.000028
|
|
9 C -0.218050 0.001689 0.007743 -0.000134 -0.002945 0.806468
|
|
10 H 0.002584 0.000016 -0.000045 0.000000 0.000028 0.023123
|
|
7 8 9 10
|
|
1 C 0.007744 -0.000045 -0.218050 0.002584
|
|
2 H -0.000134 0.000000 0.001689 0.000016
|
|
3 C -0.218074 0.002584 0.007743 -0.000045
|
|
4 H 0.001689 0.000016 -0.000134 0.000000
|
|
5 C 0.806442 0.023123 -0.002945 0.000028
|
|
6 C -0.002945 0.000028 0.806468 0.023123
|
|
7 C 5.572080 0.336959 -0.001344 0.000012
|
|
8 H 0.336959 0.392859 0.000012 0.000001
|
|
9 C -0.001344 0.000012 5.572034 0.336959
|
|
10 H 0.000012 0.000001 0.336959 0.392859
|
|
Mulliken atomic charges:
|
|
1
|
|
1 C -0.219146
|
|
2 H 0.196036
|
|
3 C -0.219146
|
|
4 H 0.196038
|
|
5 C 0.281080
|
|
6 C 0.281075
|
|
7 C -0.502430
|
|
8 H 0.244464
|
|
9 C -0.502432
|
|
10 H 0.244464
|
|
Sum of Mulliken atomic charges = 0.00000
|
|
Mulliken charges with hydrogens summed into heavy atoms:
|
|
1
|
|
1 C -0.023111
|
|
3 C -0.023109
|
|
5 C 0.281080
|
|
6 C 0.281075
|
|
7 C -0.257967
|
|
9 C -0.257968
|
|
Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000
|
|
APT atomic charges:
|
|
1
|
|
1 C 0.081629
|
|
2 H 0.029033
|
|
3 C 0.081627
|
|
4 H 0.029034
|
|
5 C -0.055478
|
|
6 C -0.055484
|
|
7 C -0.270786
|
|
8 H 0.215605
|
|
9 C -0.270785
|
|
10 H 0.215605
|
|
Sum of APT charges= 0.00000
|
|
APT Atomic charges with hydrogens summed into heavy atoms:
|
|
1
|
|
1 C 0.110662
|
|
2 H 0.000000
|
|
3 C 0.110661
|
|
4 H 0.000000
|
|
5 C -0.055478
|
|
6 C -0.055484
|
|
7 C -0.055181
|
|
8 H 0.000000
|
|
9 C -0.055180
|
|
10 H 0.000000
|
|
Sum of APT charges= 0.00000
|
|
Electronic spatial extent (au): <R**2>= 615.1681
|
|
Charge= 0.0000 electrons
|
|
Dipole moment (field-independent basis, Debye):
|
|
X= 0.0000 Y= 0.1022 Z= 0.0001 Tot= 0.1022
|
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -30.1244 YY= -26.1718 ZZ= -37.1791
|
|
XY= -0.0001 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= 1.0341 YY= 4.9866 ZZ= -6.0207
|
|
XY= -0.0001 XZ= 0.0000 YZ= 0.0000
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
|
XXX= 0.0000 YYY= -3.1511 ZZZ= 0.0001 XYY= -0.0001
|
|
XXY= -19.5879 XXZ= 0.0003 XZZ= -0.0001 YZZ= 0.2798
|
|
YYZ= 0.0002 XYZ= 0.0008
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|
XXXX= -542.8786 YYYY= -199.3449 ZZZZ= -38.7937 XXXY= -0.0013
|
|
XXXZ= -0.0018 YYYX= 0.0001 YYYZ= -0.0001 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -76.0448 XXZZ= -112.7658 YYZZ= -50.0871
|
|
XXYZ= -0.0005 YYXZ= -0.0006 ZZXY= 0.0000
|
|
N-N= 1.656772114551D+02 E-N=-8.656362538017D+02 KE= 2.286995315012D+02
|
|
Exact polarizability: 86.223 0.000 63.797 -0.001 0.000 20.366
|
|
Approx polarizability: 104.373 0.001 86.654 -0.003 0.001 24.637
|
|
No NMR shielding tensors so no spin-rotation constants.
|
|
Leave Link 601 at Tue Feb 24 15:47:21 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 15:47:21 2015, MaxMem= 655360000 cpu: 2.1
|
|
(Enter /opt/g09/l702.exe)
|
|
L702 exits ... SP integral derivatives will be done elsewhere.
|
|
Leave Link 702 at Tue Feb 24 15:47:21 2015, MaxMem= 655360000 cpu: 0.0
|
|
(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 15:47:38 2015, MaxMem= 655360000 cpu: 89.4
|
|
(Enter /opt/g09/l716.exe)
|
|
Dipole =-1.39084860D-05 2.15193302D-02 2.05408425D-05
|
|
Polarizability= 8.62226239D+01 3.85597210D-04 6.37972098D+01
|
|
-1.37620436D-03 2.91022439D-04 2.03661508D+01
|
|
Full mass-weighted force constant matrix:
|
|
Low frequencies --- -5.5430 -4.7566 -3.2957 -0.0004 0.0003 0.0008
|
|
Low frequencies --- 105.7621 225.1444 250.8720
|
|
Diagonal vibrational polarizability:
|
|
6.3397934 2.8965692 11.2784821
|
|
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 -- 105.7621 225.1444 250.8720
|
|
Red. masses -- 4.5848 4.1234 4.9430
|
|
Frc consts -- 0.0302 0.1231 0.1833
|
|
IR Inten -- 0.0919 0.0000 2.8754
|
|
Atom AN X Y Z X Y Z X Y Z
|
|
1 6 0.00 0.11 0.00 0.00 0.00 -0.23 0.08 0.16 0.00
|
|
2 1 0.04 0.09 0.00 0.00 0.00 -0.42 -0.13 0.27 0.00
|
|
3 6 0.00 0.11 0.00 0.00 0.00 0.23 0.08 -0.16 0.00
|
|
4 1 -0.04 0.09 0.00 0.00 0.00 0.42 -0.13 -0.27 0.00
|
|
5 6 0.11 0.04 0.00 0.00 0.00 0.23 0.19 -0.25 0.00
|
|
6 6 -0.11 0.04 0.00 0.00 0.00 -0.23 0.19 0.25 0.00
|
|
7 6 0.34 -0.14 0.00 0.00 0.00 -0.20 -0.22 0.05 0.00
|
|
8 1 0.51 -0.26 0.00 0.00 0.00 -0.43 -0.44 0.20 0.00
|
|
9 6 -0.34 -0.14 0.00 0.00 0.00 0.20 -0.22 -0.05 0.00
|
|
10 1 -0.51 -0.26 0.00 0.00 0.00 0.43 -0.44 -0.20 0.00
|
|
4 5 6
|
|
A A A
|
|
Frequencies -- 353.2099 440.6207 493.7385
|
|
Red. masses -- 3.6655 7.8527 2.2210
|
|
Frc consts -- 0.2694 0.8983 0.3190
|
|
IR Inten -- 3.6311 3.3533 0.0000
|
|
Atom AN X Y Z X Y Z X Y Z
|
|
1 6 0.00 0.00 0.07 -0.03 0.05 0.00 0.00 0.00 -0.13
|
|
2 1 0.00 0.00 0.58 0.26 -0.10 0.00 0.00 0.00 -0.17
|
|
3 6 0.00 0.00 0.07 0.03 0.05 0.00 0.00 0.00 0.13
|
|
4 1 0.00 0.00 0.58 -0.26 -0.10 0.00 0.00 0.00 0.17
|
|
5 6 0.00 0.00 -0.30 0.48 -0.23 0.00 0.00 0.00 -0.15
|
|
6 6 0.00 0.00 -0.30 -0.48 -0.23 0.00 0.00 0.00 0.15
|
|
7 6 0.00 0.00 0.16 -0.04 0.16 0.00 0.00 0.00 0.12
|
|
8 1 0.00 0.00 0.21 -0.19 0.27 0.00 0.00 0.00 -0.65
|
|
9 6 0.00 0.00 0.16 0.04 0.16 0.00 0.00 0.00 -0.12
|
|
10 1 0.00 0.00 0.21 0.19 0.27 0.00 0.00 0.00 0.65
|
|
7 8 9
|
|
A A A
|
|
Frequencies -- 553.2535 602.4375 602.7591
|
|
Red. masses -- 1.1710 1.2805 1.7933
|
|
Frc consts -- 0.2112 0.2738 0.3839
|
|
IR Inten -- 109.3074 58.7528 0.0002
|
|
Atom AN X Y Z X Y Z X Y Z
|
|
1 6 0.00 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 0.14
|
|
2 1 0.00 0.00 0.11 -0.02 -0.01 0.00 0.00 0.00 0.25
|
|
3 6 0.00 0.00 0.00 -0.02 0.01 0.00 0.00 0.00 -0.14
|
|
4 1 0.00 0.00 0.11 -0.02 0.01 0.00 0.00 0.00 -0.25
|
|
5 6 0.00 0.00 0.01 0.04 -0.02 0.00 0.00 0.00 0.12
|
|
6 6 0.00 0.00 0.01 0.04 0.02 0.00 0.00 0.00 -0.12
|
|
7 6 0.00 0.00 -0.09 -0.07 0.07 0.00 0.00 0.00 0.04
|
|
8 1 0.00 0.00 0.69 0.58 -0.39 0.00 0.00 0.00 -0.63
|
|
9 6 0.00 0.00 -0.09 -0.07 -0.07 0.00 0.00 0.00 -0.04
|
|
10 1 0.00 0.00 0.69 0.58 0.39 0.00 0.00 0.00 0.63
|
|
10 11 12
|
|
A A A
|
|
Frequencies -- 610.0828 737.9468 779.8690
|
|
Red. masses -- 1.2037 5.4237 1.4498
|
|
Frc consts -- 0.2640 1.7402 0.5195
|
|
IR Inten -- 24.8121 5.1661 20.0008
|
|
Atom AN X Y Z X Y Z X Y Z
|
|
1 6 0.00 0.00 0.00 0.29 0.17 0.00 0.00 0.00 0.12
|
|
2 1 0.00 0.00 0.00 0.36 0.13 0.00 0.00 0.00 -0.68
|
|
3 6 0.00 0.00 0.00 0.29 -0.17 0.00 0.00 0.00 0.12
|
|
4 1 0.00 0.00 0.00 0.36 -0.13 0.00 0.00 0.00 -0.68
|
|
5 6 -0.01 0.01 0.00 -0.24 0.02 0.00 0.00 0.00 -0.07
|
|
6 6 0.01 0.01 0.00 -0.24 -0.02 0.00 0.00 0.00 -0.07
|
|
7 6 0.08 -0.05 0.00 -0.10 -0.13 0.00 0.00 0.00 0.00
|
|
8 1 -0.57 0.41 0.00 0.19 -0.35 0.00 0.00 0.00 0.11
|
|
9 6 -0.08 -0.05 0.00 -0.10 0.13 0.00 0.00 0.00 0.00
|
|
10 1 0.57 0.41 0.00 0.19 0.35 0.00 0.00 0.00 0.11
|
|
13 14 15
|
|
A A A
|
|
Frequencies -- 902.4180 951.1490 1048.5892
|
|
Red. masses -- 6.0144 1.2275 2.9150
|
|
Frc consts -- 2.8857 0.6543 1.8884
|
|
IR Inten -- 5.1614 0.0000 13.5801
|
|
Atom AN X Y Z X Y Z X Y Z
|
|
1 6 0.09 0.35 0.00 0.00 0.00 -0.10 -0.04 0.23 0.00
|
|
2 1 0.37 0.22 0.00 0.00 0.00 0.70 -0.44 0.44 0.00
|
|
3 6 -0.09 0.35 0.00 0.00 0.00 0.10 -0.04 -0.23 0.00
|
|
4 1 -0.37 0.22 0.00 0.00 0.00 -0.70 -0.44 -0.44 0.00
|
|
5 6 -0.06 -0.15 0.00 0.00 0.00 0.01 -0.02 0.11 0.00
|
|
6 6 0.06 -0.15 0.00 0.00 0.00 -0.01 -0.02 -0.11 0.00
|
|
7 6 -0.15 -0.20 0.00 0.00 0.00 -0.01 0.09 0.11 0.00
|
|
8 1 -0.22 -0.18 0.00 0.00 0.00 0.02 0.13 0.10 0.00
|
|
9 6 0.15 -0.20 0.00 0.00 0.00 0.01 0.09 -0.11 0.00
|
|
10 1 0.22 -0.18 0.00 0.00 0.00 -0.02 0.13 -0.10 0.00
|
|
16 17 18
|
|
A A A
|
|
Frequencies -- 1259.6047 1442.0090 1653.5460
|
|
Red. masses -- 1.1086 1.4749 6.5601
|
|
Frc consts -- 1.0364 1.8070 10.5680
|
|
IR Inten -- 0.1131 2.3635 3.8886
|
|
Atom AN X Y Z X Y Z X Y Z
|
|
1 6 0.05 -0.02 0.00 -0.09 0.11 0.00 0.49 -0.08 0.00
|
|
2 1 0.62 -0.33 0.00 0.63 -0.27 0.00 -0.29 0.39 0.00
|
|
3 6 -0.05 -0.02 0.00 -0.09 -0.11 0.00 -0.49 -0.08 0.00
|
|
4 1 -0.62 -0.33 0.00 0.63 0.27 0.00 0.29 0.39 0.00
|
|
5 6 -0.02 0.03 0.00 0.01 -0.01 0.00 0.02 -0.02 0.00
|
|
6 6 0.02 0.03 0.00 0.01 0.01 0.00 -0.02 -0.02 0.00
|
|
7 6 0.02 0.02 0.00 0.02 0.03 0.00 0.04 0.06 0.00
|
|
8 1 0.03 0.02 0.00 0.02 0.04 0.00 0.03 0.09 0.00
|
|
9 6 -0.02 0.02 0.00 0.02 -0.03 0.00 -0.04 0.06 0.00
|
|
10 1 -0.03 0.02 0.00 0.02 -0.04 0.00 -0.03 0.09 0.00
|
|
19 20 21
|
|
A A A
|
|
Frequencies -- 2179.1300 2194.5273 3200.2785
|
|
Red. masses -- 6.3646 6.3663 1.0841
|
|
Frc consts -- 17.8069 18.0643 6.5417
|
|
IR Inten -- 6.2318 1.8785 0.9363
|
|
Atom AN X Y Z X Y Z X Y Z
|
|
1 6 0.04 -0.06 0.00 -0.05 0.06 0.00 -0.03 -0.05 0.00
|
|
2 1 0.01 -0.04 0.00 0.01 0.03 0.00 0.33 0.62 0.00
|
|
3 6 -0.04 -0.06 0.00 -0.05 -0.06 0.00 -0.03 0.05 0.00
|
|
4 1 -0.01 -0.04 0.00 0.01 -0.03 0.00 0.33 -0.62 0.00
|
|
5 6 0.24 0.32 0.00 0.24 0.32 0.00 0.00 0.00 0.00
|
|
6 6 -0.24 0.32 0.00 0.24 -0.32 0.00 0.00 0.00 0.00
|
|
7 6 -0.17 -0.22 0.00 -0.17 -0.22 0.00 0.00 0.00 0.00
|
|
8 1 -0.30 -0.41 0.00 -0.30 -0.41 0.00 0.00 0.00 0.00
|
|
9 6 0.17 -0.22 0.00 -0.16 0.22 0.00 0.00 0.00 0.00
|
|
10 1 0.30 -0.41 0.00 -0.30 0.41 0.00 0.00 0.00 0.00
|
|
22 23 24
|
|
A A A
|
|
Frequencies -- 3216.3406 3509.7354 3510.0153
|
|
Red. masses -- 1.0944 1.1506 1.1499
|
|
Frc consts -- 6.6704 8.3509 8.3470
|
|
IR Inten -- 13.3670 56.1081 62.1425
|
|
Atom AN X Y Z X Y Z X Y Z
|
|
1 6 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00
|
|
2 1 0.33 0.62 0.00 0.00 0.00 0.00 0.00 0.00 0.00
|
|
3 6 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00
|
|
4 1 -0.33 0.62 0.00 0.00 0.00 0.00 0.00 0.00 0.00
|
|
5 6 0.00 0.00 0.00 -0.01 -0.02 0.00 0.01 0.02 0.00
|
|
6 6 0.00 0.00 0.00 -0.01 0.02 0.00 -0.01 0.02 0.00
|
|
7 6 0.00 0.00 0.00 0.05 0.06 0.00 -0.05 -0.06 0.00
|
|
8 1 0.00 0.00 0.00 -0.40 -0.57 0.00 0.41 0.58 0.00
|
|
9 6 0.00 0.00 0.00 0.05 -0.06 0.00 0.04 -0.06 0.00
|
|
10 1 0.00 0.00 0.00 -0.41 0.58 0.00 -0.40 0.57 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 1 and mass 1.00783
|
|
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 6 and mass 12.00000
|
|
Atom 7 has atomic number 6 and mass 12.00000
|
|
Atom 8 has atomic number 1 and mass 1.00783
|
|
Atom 9 has atomic number 6 and mass 12.00000
|
|
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 -- 254.34252 714.43736 968.77988
|
|
X 1.00000 0.00000 0.00000
|
|
Y 0.00000 1.00000 0.00000
|
|
Z 0.00000 0.00000 1.00000
|
|
This molecule is an asymmetric top.
|
|
Rotational symmetry number 1.
|
|
Rotational temperatures (Kelvin) 0.34054 0.12123 0.08941
|
|
Rotational constants (GHZ): 7.09571 2.52610 1.86290
|
|
Zero-point vibrational energy 184362.7 (Joules/Mol)
|
|
44.06375 (Kcal/Mol)
|
|
Warning -- explicit consideration of 10 degrees of freedom as
|
|
vibrations may cause significant error
|
|
Vibrational temperatures: 152.17 323.93 360.95 508.19 633.95
|
|
(Kelvin) 710.38 796.01 866.77 867.23 877.77
|
|
1061.74 1122.06 1298.38 1368.49 1508.68
|
|
1812.29 2074.73 2379.08 3135.28 3157.43
|
|
4604.48 4627.59 5049.72 5050.12
|
|
|
|
Zero-point correction= 0.070220 (Hartree/Particle)
|
|
Thermal correction to Energy= 0.076635
|
|
Thermal correction to Enthalpy= 0.077579
|
|
Thermal correction to Gibbs Free Energy= 0.040548
|
|
Sum of electronic and zero-point Energies= -230.556793
|
|
Sum of electronic and thermal Energies= -230.550378
|
|
Sum of electronic and thermal Enthalpies= -230.549434
|
|
Sum of electronic and thermal Free Energies= -230.586465
|
|
|
|
E (Thermal) CV S
|
|
KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin
|
|
Total 48.089 22.896 77.939
|
|
Electronic 0.000 0.000 0.000
|
|
Translational 0.889 2.981 38.901
|
|
Rotational 0.889 2.981 26.668
|
|
Vibrational 46.312 16.935 12.370
|
|
Vibration 1 0.605 1.945 3.345
|
|
Vibration 2 0.650 1.803 1.917
|
|
Vibration 3 0.663 1.761 1.724
|
|
Vibration 4 0.729 1.569 1.152
|
|
Vibration 5 0.801 1.382 0.825
|
|
Vibration 6 0.849 1.264 0.674
|
|
Vibration 7 0.909 1.133 0.537
|
|
Vibration 8 0.961 1.027 0.445
|
|
Vibration 9 0.961 1.026 0.445
|
|
Vibration 10 0.969 1.010 0.433
|
|
Q Log10(Q) Ln(Q)
|
|
Total Bot 0.223493D-18 -18.650737 -42.944909
|
|
Total V=0 0.444811D+14 13.648175 31.426085
|
|
Vib (Bot) 0.571043D-31 -31.243331 -71.940429
|
|
Vib (Bot) 1 0.193824D+01 0.287408 0.661782
|
|
Vib (Bot) 2 0.876651D+00 -0.057173 -0.131647
|
|
Vib (Bot) 3 0.777651D+00 -0.109215 -0.251477
|
|
Vib (Bot) 4 0.521260D+00 -0.282946 -0.651507
|
|
Vib (Bot) 5 0.392142D+00 -0.406557 -0.936132
|
|
Vib (Bot) 6 0.334720D+00 -0.475318 -1.094461
|
|
Vib (Bot) 7 0.282767D+00 -0.548571 -1.263131
|
|
Vib (Bot) 8 0.247238D+00 -0.606885 -1.397405
|
|
Vib (Bot) 9 0.247024D+00 -0.607261 -1.398270
|
|
Vib (Bot) 10 0.242212D+00 -0.615805 -1.417943
|
|
Vib (V=0) 0.113653D+02 1.055581 2.430565
|
|
Vib (V=0) 1 0.250170D+01 0.398235 0.916969
|
|
Vib (V=0) 2 0.150922D+01 0.178751 0.411590
|
|
Vib (V=0) 3 0.142452D+01 0.153669 0.353837
|
|
Vib (V=0) 4 0.122230D+01 0.087176 0.200731
|
|
Vib (V=0) 5 0.113543D+01 0.055162 0.127014
|
|
Vib (V=0) 6 0.110170D+01 0.042062 0.096850
|
|
Vib (V=0) 7 0.107442D+01 0.031174 0.071780
|
|
Vib (V=0) 8 0.105779D+01 0.024398 0.056179
|
|
Vib (V=0) 9 0.105769D+01 0.024359 0.056090
|
|
Vib (V=0) 10 0.105558D+01 0.023490 0.054088
|
|
Electronic 0.100000D+01 0.000000 0.000000
|
|
Translational 0.260582D+08 7.415944 17.075842
|
|
Rotational 0.150193D+06 5.176651 11.919678
|
|
|
|
xxx
|
|
IR Spectrum
|
|
|
|
33 33 22 1 1 1 1
|
|
55 22 11 6 4 2 0 9 9 7 7 6665 4 4 3 22 1
|
|
11 10 97 5 4 6 4 5 0 8 3 1005 9 4 5 52 0
|
|
00 60 59 4 2 0 9 1 2 0 8 0323 4 1 3 15 6
|
|
|
|
XX XX XX X X X X X X X X XX X X X X
|
|
XX X X X X XX
|
|
XX X X XX
|
|
XX X X XX
|
|
XX X XX
|
|
XX XX
|
|
XX XX
|
|
XX XX
|
|
XX XX
|
|
XX XX
|
|
X XX
|
|
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 0.000006171 -0.000006018 0.000002622
|
|
2 1 0.000004284 -0.000001188 -0.000000140
|
|
3 6 0.000003331 0.000003314 0.000000899
|
|
4 1 -0.000002513 0.000000295 -0.000001182
|
|
5 6 -0.000013428 -0.000006139 0.000003344
|
|
6 6 0.000002022 0.000007743 -0.000007306
|
|
7 6 0.000002201 -0.000000659 -0.000001900
|
|
8 1 0.000000615 0.000001191 -0.000000249
|
|
9 6 -0.000001993 -0.000000106 0.000004145
|
|
10 1 -0.000000689 0.000001567 -0.000000234
|
|
-------------------------------------------------------------------
|
|
Cartesian Forces: Max 0.000013428 RMS 0.000004136
|
|
Z-matrix is all fixed cartesians, so copy forces.
|
|
Force constants in Cartesian coordinates:
|
|
1 2 3 4 5
|
|
1 0.794185D+00
|
|
2 0.806731D-02 0.646160D+00
|
|
3 0.310866D-04 0.457381D-05 0.109405D+00
|
|
4 -0.120731D+00 -0.115852D+00 -0.605967D-05 0.128993D+00
|
|
5 -0.123575D+00 -0.277817D+00 -0.690776D-05 0.125539D+00 0.295741D+00
|
|
6 -0.617112D-05 -0.720554D-05 -0.337281D-01 0.642851D-05 0.736422D-05
|
|
7 -0.481312D+00 -0.166150D-01 -0.206433D-04 -0.127391D-01 0.248122D-02
|
|
8 0.166068D-01 -0.107560D+00 0.000000D+00 -0.295330D-01 0.311327D-02
|
|
9 -0.200758D-04 0.000000D+00 -0.407071D-01 0.000000D+00 0.000000D+00
|
|
10 -0.127394D-01 0.295321D-01 0.000000D+00 0.111299D-02 0.259497D-03
|
|
11 -0.248152D-02 0.311412D-02 0.000000D+00 -0.259484D-03 0.109786D-02
|
|
12 0.000000D+00 0.126769D-05 0.348912D-02 0.000000D+00 0.000000D+00
|
|
13 -0.363659D-01 -0.326737D-01 0.000000D+00 -0.541693D-02 0.472836D-03
|
|
14 -0.330663D-01 0.304140D-02 0.000000D+00 0.384135D-03 0.987131D-03
|
|
15 0.000000D+00 -0.164922D-05 -0.461381D-03 0.000000D+00 0.000000D+00
|
|
16 -0.146095D+00 0.115345D+00 -0.945831D-05 0.116483D-01 -0.591826D-02
|
|
17 0.966684D-01 -0.252419D+00 0.922070D-05 0.197899D-01 -0.246023D-01
|
|
18 -0.306188D-05 0.000000D+00 -0.485282D-01 0.000000D+00 0.000000D+00
|
|
19 0.714575D-02 -0.295046D-02 0.000000D+00 -0.372990D-03 0.164059D-03
|
|
20 0.123838D-01 -0.510262D-02 0.000000D+00 -0.672140D-03 0.422054D-03
|
|
21 -0.144740D-05 0.000000D+00 0.439006D-02 0.000000D+00 0.000000D+00
|
|
22 0.504162D-03 0.109892D-02 0.000000D+00 0.199877D-03 0.240582D-04
|
|
23 -0.255962D-03 -0.522253D-03 0.000000D+00 -0.128286D-03 0.569542D-05
|
|
24 0.000000D+00 0.000000D+00 -0.108823D-02 0.000000D+00 0.000000D+00
|
|
25 -0.937346D-02 0.106411D-01 0.627577D-05 -0.222067D-02 0.391519D-04
|
|
26 0.226202D-01 -0.113035D-01 -0.767212D-05 0.110544D-02 0.623757D-03
|
|
27 0.000000D+00 0.235144D-05 -0.400116D-03 0.000000D+00 0.000000D+00
|
|
28 0.478207D-02 0.340671D-02 0.000000D+00 -0.472951D-03 0.513510D-03
|
|
29 0.303183D-02 0.240865D-02 0.000000D+00 -0.372621D-03 0.428643D-03
|
|
30 0.000000D+00 0.000000D+00 0.762926D-02 0.000000D+00 0.000000D+00
|
|
6 7 8 9 10
|
|
6 0.226368D-01
|
|
7 0.000000D+00 0.794200D+00
|
|
8 -0.128257D-05 -0.803826D-02 0.646190D+00
|
|
9 0.348923D-02 0.250690D-04 -0.464218D-05 0.109402D+00
|
|
10 0.000000D+00 -0.120739D+00 0.115857D+00 -0.314808D-05 0.128999D+00
|
|
11 0.000000D+00 0.123579D+00 -0.277810D+00 0.367085D-05 -0.125543D+00
|
|
12 -0.647205D-02 -0.267028D-05 0.282905D-05 -0.337283D-01 0.370456D-05
|
|
13 0.000000D+00 -0.146102D+00 -0.115368D+00 -0.408776D-05 0.116490D-01
|
|
14 0.000000D+00 -0.966877D-01 -0.252455D+00 -0.327368D-05 -0.197893D-01
|
|
15 0.122910D-01 0.000000D+00 0.246179D-05 -0.485255D-01 0.000000D+00
|
|
16 0.108837D-05 -0.363649D-01 0.326720D-01 0.000000D+00 -0.541668D-02
|
|
17 0.115783D-05 0.330637D-01 0.304262D-02 0.147504D-05 -0.384175D-03
|
|
18 0.213327D-02 0.000000D+00 0.197502D-05 -0.461789D-03 0.000000D+00
|
|
19 0.000000D+00 -0.937466D-02 -0.106418D-01 0.337966D-05 -0.222064D-02
|
|
20 0.000000D+00 -0.226237D-01 -0.113052D-01 0.404685D-05 -0.110531D-02
|
|
21 -0.803589D-03 0.000000D+00 -0.138913D-05 -0.399359D-03 0.000000D+00
|
|
22 0.000000D+00 0.478217D-02 -0.340659D-02 0.000000D+00 -0.472907D-03
|
|
23 0.000000D+00 -0.303190D-02 0.240858D-02 0.000000D+00 0.372610D-03
|
|
24 -0.569257D-03 0.000000D+00 0.000000D+00 0.762937D-02 0.000000D+00
|
|
25 0.000000D+00 0.714514D-02 0.295056D-02 0.000000D+00 -0.373017D-03
|
|
26 0.000000D+00 -0.123831D-01 -0.510275D-02 0.000000D+00 0.672059D-03
|
|
27 0.116529D-02 -0.218041D-05 0.000000D+00 0.438998D-02 0.000000D+00
|
|
28 0.000000D+00 0.504175D-03 -0.109891D-02 0.000000D+00 0.199884D-03
|
|
29 0.000000D+00 0.255997D-03 -0.522267D-03 0.000000D+00 0.128291D-03
|
|
30 -0.142512D-03 0.000000D+00 0.000000D+00 -0.108825D-02 0.000000D+00
|
|
11 12 13 14 15
|
|
11 0.295734D+00
|
|
12 -0.385784D-05 0.226367D-01
|
|
13 0.591942D-02 0.000000D+00 0.551871D+00
|
|
14 -0.246043D-01 0.000000D+00 0.621630D+00 0.947212D+00
|
|
15 0.000000D+00 0.213388D-02 -0.322120D-04 -0.451495D-04 0.625898D-01
|
|
16 -0.473148D-03 0.000000D+00 0.330682D-02 0.620573D-02 0.000000D+00
|
|
17 0.987145D-03 0.000000D+00 -0.620564D-02 -0.755547D-02 0.000000D+00
|
|
18 0.000000D+00 0.122907D-01 0.000000D+00 0.000000D+00 -0.352705D-02
|
|
19 -0.391190D-04 0.000000D+00 -0.377175D+00 -0.478701D+00 0.332451D-04
|
|
20 0.624074D-03 0.000000D+00 -0.479613D+00 -0.673798D+00 0.439466D-04
|
|
21 0.000000D+00 0.116530D-02 0.349711D-04 0.468118D-04 -0.195967D-01
|
|
22 -0.513535D-03 0.000000D+00 -0.436317D-03 0.188631D-02 0.000000D+00
|
|
23 0.428666D-03 0.000000D+00 0.395335D-02 0.364098D-02 0.000000D+00
|
|
24 0.000000D+00 -0.142542D-03 0.181015D-05 0.267426D-05 -0.404630D-02
|
|
25 -0.164078D-03 0.000000D+00 -0.109199D-02 -0.176716D-02 0.000000D+00
|
|
26 0.422060D-03 0.000000D+00 0.190377D-02 0.356398D-02 0.000000D+00
|
|
27 0.000000D+00 -0.803544D-03 0.000000D+00 0.000000D+00 -0.189207D-02
|
|
28 -0.240486D-04 0.000000D+00 -0.238345D-03 -0.944500D-04 0.000000D+00
|
|
29 0.570239D-05 0.000000D+00 -0.180388D-04 -0.329845D-04 0.000000D+00
|
|
30 0.000000D+00 -0.569250D-03 0.000000D+00 0.000000D+00 0.103434D-02
|
|
16 17 18 19 20
|
|
16 0.551863D+00
|
|
17 -0.621609D+00 0.947175D+00
|
|
18 -0.414590D-04 0.572074D-04 0.625923D-01
|
|
19 -0.109201D-02 0.176722D-02 0.000000D+00 0.535979D+00
|
|
20 -0.190370D-02 0.356397D-02 0.000000D+00 0.685628D+00 0.977402D+00
|
|
21 0.000000D+00 0.000000D+00 -0.189204D-02 -0.405659D-04 -0.539192D-04
|
|
22 -0.238337D-03 0.944359D-04 0.000000D+00 -0.153309D+00 -0.192706D+00
|
|
23 0.180191D-04 -0.329834D-04 0.000000D+00 -0.194492D+00 -0.291124D+00
|
|
24 0.000000D+00 0.000000D+00 0.103432D-02 0.424985D-05 0.561747D-05
|
|
25 -0.377175D+00 0.478703D+00 0.448994D-04 0.272460D-03 0.661464D-03
|
|
26 0.479616D+00 -0.673800D+00 -0.585125D-04 -0.661526D-03 -0.532744D-03
|
|
27 0.470426D-04 -0.622345D-04 -0.195952D-01 0.000000D+00 0.000000D+00
|
|
28 -0.435873D-03 -0.188709D-02 0.000000D+00 0.146780D-03 -0.485961D-04
|
|
29 -0.395299D-02 0.364056D-02 0.000000D+00 -0.733076D-04 -0.148845D-03
|
|
30 0.423328D-05 -0.627782D-05 -0.404631D-02 0.000000D+00 0.000000D+00
|
|
21 22 23 24 25
|
|
21 0.290456D-01
|
|
22 0.622499D-05 0.148904D+00
|
|
23 0.836072D-05 0.193482D+00 0.285288D+00
|
|
24 -0.126303D-01 -0.591728D-05 -0.816141D-05 0.100881D-01
|
|
25 0.000000D+00 0.146779D-03 0.733186D-04 0.000000D+00 0.535981D+00
|
|
26 0.000000D+00 0.485984D-04 -0.148844D-03 0.000000D+00 -0.685629D+00
|
|
27 0.110844D-02 0.000000D+00 0.000000D+00 -0.387401D-03 -0.452176D-04
|
|
28 0.000000D+00 -0.804249D-04 0.839447D-05 0.000000D+00 -0.153311D+00
|
|
29 0.000000D+00 -0.839598D-05 0.565064D-04 0.000000D+00 0.194492D+00
|
|
30 -0.387408D-03 0.000000D+00 0.000000D+00 0.112158D-03 -0.512071D-05
|
|
26 27 28 29 30
|
|
26 0.977399D+00
|
|
27 0.583113D-04 0.290450D-01
|
|
28 0.192707D+00 0.000000D+00 0.148906D+00
|
|
29 -0.291121D+00 0.163339D-05 -0.193482D+00 0.285285D+00
|
|
30 0.800100D-05 -0.126303D-01 0.123207D-05 -0.211991D-05 0.100883D-01
|
|
Leave Link 716 at Tue Feb 24 15:47:39 2015, MaxMem= 655360000 cpu: 1.4
|
|
(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 --- 0.00183 0.00659 0.01058 0.01349 0.02638
|
|
Eigenvalues --- 0.03548 0.03707 0.04461 0.05148 0.06695
|
|
Eigenvalues --- 0.08424 0.11060 0.12034 0.17278 0.17437
|
|
Eigenvalues --- 0.17857 0.35013 0.51710 0.71025 0.88560
|
|
Eigenvalues --- 0.97132 1.31955 2.51827 2.54484
|
|
Angle between quadratic step and forces= 64.49 degrees.
|
|
Linear search not attempted -- first point.
|
|
TrRot= -0.000003 0.000000 0.000003 0.000000 0.000002 0.000000
|
|
Variable Old X -DE/DX Delta X Delta X Delta X New X
|
|
(Linear) (Quad) (Total)
|
|
X1 1.27937 0.00001 0.00000 0.00001 0.00001 1.27939
|
|
Y1 2.07224 -0.00001 0.00000 -0.00002 -0.00002 2.07222
|
|
Z1 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000
|
|
X2 2.25268 0.00000 0.00000 0.00005 0.00005 2.25272
|
|
Y2 3.88042 0.00000 0.00000 -0.00004 -0.00004 3.88038
|
|
Z2 0.00011 0.00000 0.00000 -0.00011 -0.00011 -0.00001
|
|
X3 -1.27942 0.00000 0.00000 0.00000 0.00000 -1.27942
|
|
Y3 2.07222 0.00000 0.00000 -0.00001 -0.00001 2.07220
|
|
Z3 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00001
|
|
X4 -2.25278 0.00000 0.00000 0.00001 0.00000 -2.25278
|
|
Y4 3.88036 0.00000 0.00000 0.00000 -0.00001 3.88036
|
|
Z4 -0.00009 0.00000 0.00000 0.00010 0.00010 0.00001
|
|
X5 -2.80542 -0.00001 0.00000 -0.00008 -0.00008 -2.80550
|
|
Y5 -0.13569 -0.00001 0.00000 0.00002 0.00002 -0.13568
|
|
Z5 -0.00009 0.00000 0.00000 0.00010 0.00010 0.00002
|
|
X6 2.80545 0.00000 0.00000 0.00005 0.00004 2.80549
|
|
Y6 -0.13567 0.00001 0.00000 0.00002 0.00002 -0.13564
|
|
Z6 0.00013 -0.00001 0.00000 -0.00013 -0.00014 -0.00001
|
|
X7 -4.17622 0.00000 0.00000 -0.00003 -0.00003 -4.17625
|
|
Y7 -1.97942 0.00000 0.00000 -0.00002 -0.00002 -1.97944
|
|
Z7 0.00006 0.00000 0.00000 -0.00005 -0.00004 0.00002
|
|
X8 -5.33881 0.00000 0.00000 -0.00006 -0.00006 -5.33887
|
|
Y8 -3.62325 0.00000 0.00000 0.00001 0.00001 -3.62325
|
|
Z8 0.00011 0.00000 0.00000 -0.00010 -0.00009 0.00003
|
|
X9 4.17624 0.00000 0.00000 0.00002 0.00002 4.17626
|
|
Y9 -1.97940 0.00000 0.00000 0.00001 0.00001 -1.97939
|
|
Z9 -0.00009 0.00000 0.00000 0.00009 0.00008 -0.00001
|
|
X10 5.33884 0.00000 0.00000 0.00006 0.00006 5.33890
|
|
Y10 -3.62322 0.00000 0.00000 0.00004 0.00004 -3.62318
|
|
Z10 -0.00008 0.00000 0.00000 0.00007 0.00006 -0.00001
|
|
Item Value Threshold Converged?
|
|
Maximum Force 0.000013 0.000450 YES
|
|
RMS Force 0.000004 0.000300 YES
|
|
Maximum Displacement 0.000135 0.001800 YES
|
|
RMS Displacement 0.000059 0.001200 YES
|
|
Predicted change in Energy=-1.591095D-09
|
|
Optimization completed.
|
|
-- Stationary point found.
|
|
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
|
|
|
|
Leave Link 103 at Tue Feb 24 15:47:39 2015, MaxMem= 655360000 cpu: 0.4
|
|
(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,0.677016,1.096583,0.000025\H,1.192065,2.05343,0.0000
|
|
56\C,-0.67704,1.096569,-0.000035\H,-1.19212,2.053399,-0.000049\C,-1.48
|
|
4562,-0.071805,-0.000047\C,1.484578,-0.071792,0.000068\C,-2.209958,-1.
|
|
047463,0.000034\H,-2.825174,-1.917342,0.00006\C,2.209971,-1.047452,-0.
|
|
000049\H,2.825192,-1.917328,-0.000041\\Version=EM64L-G09RevA.02\State=
|
|
1-A\HF=-230.3725555\MP2=-230.6270131\RMSD=4.999e-09\RMSF=4.136e-06\Zer
|
|
oPoint=0.0702201\Thermal=0.0766352\Dipole=-0.0000139,0.0215193,0.00002
|
|
05\DipoleDeriv=0.1194512,-0.101346,0.0000179,-0.2911849,0.250185,-0.00
|
|
00079,0.0000039,0.0000256,-0.1247486,0.0239189,-0.0210799,-0.0000033,-
|
|
0.0056237,-0.0709766,-0.0000028,-0.0000121,-0.0000028,0.1341574,0.1194
|
|
542,0.1013392,0.0000079,0.2911795,0.2501739,0.0000004,-0.0000412,-0.00
|
|
00163,-0.1247467,0.0239199,0.0210857,-0.0000021,0.0056242,-0.0709741,0
|
|
.0000042,0.0000049,-0.0000041,0.1341568,-0.0409992,0.0117939,-0.000001
|
|
4,-0.0722675,-0.1653516,0.000003,0.0000135,0.0000107,0.0399159,-0.0410
|
|
018,-0.0117921,-0.0000063,0.072271,-0.1653621,-0.0000014,-0.0000169,0.
|
|
0000013,0.0399108,-0.3318177,-0.0225726,-0.0000091,-0.1159244,-0.22223
|
|
4,-0.0000139,0.0000441,0.0000284,-0.2583075,0.2294476,0.0083767,0.0000
|
|
033,0.0264571,0.208385,0.0000044,-0.0000325,-0.0000206,0.2089838,-0.33
|
|
18179,0.022568,-0.0000136,0.1159277,-0.2222314,0.0000247,0.0001061,-0.
|
|
0000663,-0.2583056,0.2294448,-0.0083729,0.0000067,-0.0264589,0.2083857
|
|
,-0.0000106,-0.0000698,0.000044,0.2089837\Polar=86.2226239,0.000386,63
|
|
.7972098,-0.0013762,0.000291,20.3661508\PG=C01 [X(C6H4)]\NImag=0\\0.79
|
|
418470,0.00806731,0.64615992,0.00003109,0.00000457,0.10940469,-0.12073
|
|
119,-0.11585243,-0.00000606,0.12899262,-0.12357461,-0.27781716,-0.0000
|
|
0691,0.12553854,0.29574103,-0.00000617,-0.00000721,-0.03372813,0.00000
|
|
643,0.00000736,0.02263678,-0.48131207,-0.01661496,-0.00002064,-0.01273
|
|
906,0.00248122,-0.00000032,0.79419983,0.01660684,-0.10755985,0.0000008
|
|
8,-0.02953301,0.00311327,-0.00000128,-0.00803826,0.64618980,-0.0000200
|
|
8,-0.00000055,-0.04070711,-0.00000052,0.,0.00348923,0.00002507,-0.0000
|
|
0464,0.10940174,-0.01273939,0.02953205,-0.00000074,0.00111299,0.000259
|
|
50,0.00000025,-0.12073857,0.11585747,-0.00000315,0.12899934,-0.0024815
|
|
2,0.00311412,-0.00000020,-0.00025948,0.00109786,0.00000005,0.12357872,
|
|
-0.27780974,0.00000367,-0.12554321,0.29573446,-0.00000072,0.00000127,0
|
|
.00348912,0.00000035,0.00000006,-0.00647205,-0.00000267,0.00000283,-0.
|
|
03372834,0.00000370,-0.00000386,0.02263672,-0.03636594,-0.03267369,-0.
|
|
00000015,-0.00541693,0.00047284,-0.00000063,-0.14610205,-0.11536828,-0
|
|
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|
|
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|
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|
|
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|
|
9098,-0.00000020,0.00000246,-0.04852548,0.00000044,0.00000048,0.002133
|
|
88,-0.00003221,-0.00004515,0.06258982,-0.14609464,0.11534545,-0.000009
|
|
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|
|
2,-0.00541668,-0.00047315,-0.00000055,0.00330682,0.00620573,-0.0000007
|
|
2,0.55186255,0.09666842,-0.25241869,0.00000922,0.01978985,-0.02460228,
|
|
0.00000116,0.03306368,0.00304262,0.00000148,-0.00038418,0.00098714,-0.
|
|
00000070,-0.00620564,-0.00755547,0.00000043,-0.62160944,0.94717480,-0.
|
|
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|
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0038,-0.02262374,-0.01130516,0.00000405,-0.00110531,0.00062407,0.00000
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39,0.68562763,0.97740182,-0.00000145,0.00000062,0.00439006,0.00000004,
|
|
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|
|
340659,0.,-0.00047291,-0.00051353,0.00000008,-0.00043632,0.00188631,-0
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|
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|
|
.00000622,0.14890420,-0.00025596,-0.00052225,0.00000012,-0.00012829,0.
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|
00000570,-0.00000008,-0.00303190,0.00240858,0.,0.00037261,0.00042867,-
|
|
0.00000003,0.00395335,0.00364098,-0.00000019,0.00001802,-0.00003298,-0
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|
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0000032,-0.00000010,-0.00108823,0.00000007,0.,-0.00056926,-0.00000042,
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-0.00000018,0.00762937,0.00000008,0.00000001,-0.00014254,0.00000181,0.
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0000028,0.00014678,0.00007332,0.00000004,0.53598135,0.02262019,-0.0113
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2,0.00005831,0.02904500,0.00478207,0.00340671,-0.00000027,-0.00047295,
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41,-0.00000002,0.00000003,0.00011216,-0.00000512,0.00000800,-0.0126303
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5,0.00000123,-0.00000212,0.01008831\\-0.00000617,0.00000602,-0.0000026
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2,-0.00000428,0.00000119,0.00000014,-0.00000333,-0.00000331,-0.0000009
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0,0.00000251,-0.00000030,0.00000118,0.00001343,0.00000614,-0.00000334,
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|
0.00000062,-0.00000119,0.00000025,0.00000199,0.00000011,-0.00000415,0.
|
|
00000069,-0.00000157,0.00000023\\\@
|
|
|
|
|
|
IN THE FIGHT BETWEEN YOU AND THE WORLD, BACK THE WORLD
|
|
|
|
-- FRANZ KAFKA
|
|
Job cpu time: 0 days 0 hours 18 minutes 37.3 seconds.
|
|
File lengths (MBytes): RWF= 672 Int= 0 D2E= 0 Chk= 2 Scr= 1
|
|
Normal termination of Gaussian 09 at Tue Feb 24 15:47:39 2015.
|