899 lines
47 KiB
Plaintext
899 lines
47 KiB
Plaintext
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Entering Gaussian System, Link 0=g09
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Input=Cl.inp
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Output=Cl.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41712/Gau-1679.inp" -scrdir="/mnt/beegfs/tmpdir/41712/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 1680.
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Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
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Gaussian, Inc. All Rights Reserved.
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This is part of the Gaussian(R) 09 program. It is based on
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the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
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the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
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the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
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the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
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the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
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the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
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the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
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University), and the Gaussian 82(TM) system (copyright 1983,
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Carnegie Mellon University). Gaussian is a federally registered
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trademark of Gaussian, Inc.
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This software contains proprietary and confidential information,
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including trade secrets, belonging to Gaussian, Inc.
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This software is provided under written license and may be
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used, copied, transmitted, or stored only in accord with that
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written license.
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The following legend is applicable only to US Government
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contracts under FAR:
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RESTRICTED RIGHTS LEGEND
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Use, reproduction and disclosure by the US Government is
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subject to restrictions as set forth in subparagraphs (a)
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and (c) of the Commercial Computer Software - Restricted
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Rights clause in FAR 52.227-19.
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Gaussian, Inc.
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340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
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---------------------------------------------------------------
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Warning -- This program may not be used in any manner that
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competes with the business of Gaussian, Inc. or will provide
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assistance to any competitor of Gaussian, Inc. The licensee
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of this program is prohibited from giving any competitor of
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Gaussian, Inc. access to this program. By using this program,
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the user acknowledges that Gaussian, Inc. is engaged in the
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business of creating and licensing software in the field of
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computational chemistry and represents and warrants to the
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licensee that it is not a competitor of Gaussian, Inc. and that
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it will not use this program in any manner prohibited above.
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---------------------------------------------------------------
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Cite this work as:
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Gaussian 09, Revision D.01,
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M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
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M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
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G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
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A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
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M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
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Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
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J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
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K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
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K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
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M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
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V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
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O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
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R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
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P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
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O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
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and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
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******************************************
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Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
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27-Mar-2019
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******************************************
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-------------------------------------
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#p ROCCSD(T) cc-pVDZ pop=full gfprint
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-------------------------------------
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1/38=1/1;
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2/12=2,17=6,18=5,40=1/2;
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3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
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4//1;
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5/5=2,38=5/2;
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8/5=-1,6=4,9=120000,10=1/1,4;
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9/5=7,14=2/13;
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6/7=3/1;
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99/5=1,9=1/99;
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Leave Link 1 at Wed Mar 27 11:18:31 2019, MaxMem= 0 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
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--
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G2
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--
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Symbolic Z-matrix:
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Charge = 0 Multiplicity = 2
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Cl
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NAtoms= 1 NQM= 1 NQMF= 0 NMMI= 0 NMMIF= 0
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NMic= 0 NMicF= 0.
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Isotopes and Nuclear Properties:
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(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
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in nuclear magnetons)
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Atom 1
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IAtWgt= 35
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AtmWgt= 34.9688527
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NucSpn= 3
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AtZEff= 0.0000000
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NQMom= -8.1650000
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NMagM= 0.8218740
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AtZNuc= 17.0000000
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Leave Link 101 at Wed Mar 27 11:18:31 2019, MaxMem= 33554432 cpu: 0.2
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
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Input orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 17 0 0.000000 0.000000 0.000000
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---------------------------------------------------------------------
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Stoichiometry Cl(2)
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Framework group OH[O(Cl)]
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Deg. of freedom 0
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Full point group OH NOp 48
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Largest Abelian subgroup D2H NOp 8
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Largest concise Abelian subgroup C1 NOp 1
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Standard orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 17 0 0.000000 0.000000 0.000000
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---------------------------------------------------------------------
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Leave Link 202 at Wed Mar 27 11:18:31 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
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Standard basis: CC-pVDZ (5D, 7F)
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Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
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Ernie: 10 primitive shells out of 50 were deleted.
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AO basis set (Overlap normalization):
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Atom Cl1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
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0.1279000000D+06 0.2408031561D-03
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0.1917000000D+05 0.1868281399D-02
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0.4363000000D+04 0.9694154040D-02
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0.1236000000D+04 0.3925828587D-01
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0.4036000000D+03 0.1257356400D+00
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0.1457000000D+03 0.2988351996D+00
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0.5681000000D+02 0.4208754485D+00
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0.2323000000D+02 0.2365405891D+00
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0.6644000000D+01 0.2173229091D-01
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Atom Cl1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
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0.4363000000D+04 -0.5509651144D-04
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0.1236000000D+04 -0.1827052095D-03
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0.4036000000D+03 -0.3349963673D-02
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0.1457000000D+03 -0.1551112657D-01
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0.5681000000D+02 -0.8105480450D-01
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0.2323000000D+02 -0.6242986825D-01
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0.6644000000D+01 0.5017502668D+00
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0.2575000000D+01 0.6035924775D+00
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Atom Cl1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
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0.4363000000D+04 -0.8775576945D-05
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0.1236000000D+04 0.3255402581D-04
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0.1457000000D+03 0.1779675118D-02
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0.5681000000D+02 0.5055938978D-02
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0.2323000000D+02 0.1351339040D-01
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0.6644000000D+01 -0.1324943422D+00
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0.2575000000D+01 -0.4360576759D+00
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0.5371000000D+00 0.1237601371D+01
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Atom Cl1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000
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0.1938000000D+00 0.1000000000D+01
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Atom Cl1 Shell 5 P 6 bf 5 - 7 0.000000000000 0.000000000000 0.000000000000
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0.4176000000D+03 0.5264464995D-02
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0.9833000000D+02 0.3986808520D-01
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0.3104000000D+02 0.1648068774D+00
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0.1119000000D+02 0.3876806852D+00
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0.4249000000D+01 0.4575650195D+00
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0.1624000000D+01 0.1513597742D+00
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Atom Cl1 Shell 6 P 6 bf 8 - 10 0.000000000000 0.000000000000 0.000000000000
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0.9833000000D+02 0.1400555738D-03
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0.3104000000D+02 -0.3104349717D-02
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0.1119000000D+02 -0.7983955198D-02
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0.4249000000D+01 -0.4288879095D-01
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0.1624000000D+01 0.1968140533D+00
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0.5322000000D+00 0.8722929134D+00
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Atom Cl1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.000000000000
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0.1620000000D+00 0.1000000000D+01
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Atom Cl1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.000000000000
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0.6000000000D+00 0.1000000000D+01
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There are 7 symmetry adapted cartesian basis functions of AG symmetry.
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There are 1 symmetry adapted cartesian basis functions of B1G symmetry.
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There are 1 symmetry adapted cartesian basis functions of B2G symmetry.
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There are 1 symmetry adapted cartesian basis functions of B3G symmetry.
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There are 0 symmetry adapted cartesian basis functions of AU symmetry.
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There are 3 symmetry adapted cartesian basis functions of B1U symmetry.
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There are 3 symmetry adapted cartesian basis functions of B2U symmetry.
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There are 3 symmetry adapted cartesian basis functions of B3U symmetry.
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There are 6 symmetry adapted basis functions of AG symmetry.
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There are 1 symmetry adapted basis functions of B1G symmetry.
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There are 1 symmetry adapted basis functions of B2G symmetry.
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There are 1 symmetry adapted basis functions of B3G symmetry.
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There are 0 symmetry adapted basis functions of AU symmetry.
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There are 3 symmetry adapted basis functions of B1U symmetry.
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There are 3 symmetry adapted basis functions of B2U symmetry.
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There are 3 symmetry adapted basis functions of B3U symmetry.
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18 basis functions, 71 primitive gaussians, 19 cartesian basis functions
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9 alpha electrons 8 beta electrons
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nuclear repulsion energy 0.0000000000 Hartrees.
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IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
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ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
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IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
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NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
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Integral buffers will be 131072 words long.
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Raffenetti 2 integral format.
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Two-electron integral symmetry is turned on.
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Leave Link 301 at Wed Mar 27 11:18:31 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
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NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
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NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
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One-electron integrals computed using PRISM.
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NBasis= 18 RedAO= T EigKep= 4.02D-01 NBF= 6 1 1 1 0 3 3 3
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NBsUse= 18 1.00D-06 EigRej= -1.00D+00 NBFU= 6 1 1 1 0 3 3 3
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Leave Link 302 at Wed Mar 27 11:18:32 2019, MaxMem= 33554432 cpu: 0.2
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
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DipDrv: MaxL=1.
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Leave Link 303 at Wed Mar 27 11:18:32 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 1.62D-01 ExpMax= 1.28D+05 ExpMxC= 1.24D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
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Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
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HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
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ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
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FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
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NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
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wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
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NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
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Petite list used in FoFCou.
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Harris En= -458.949615759758
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JPrj=0 DoOrth=F DoCkMO=F.
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Initial guess orbital symmetries:
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Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U)
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(T1U)
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Virtual (T1U) (T1U) (T1U) (A1G) (T2G) (T2G) (T2G) (EG)
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(EG)
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Leave Link 401 at Wed Mar 27 11:18:32 2019, MaxMem= 33554432 cpu: 0.2
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
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Restricted open shell SCF:
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Using DIIS extrapolation, IDIIS= 1040.
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Integral symmetry usage will be decided dynamically.
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Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=876837.
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IVT= 20557 IEndB= 20557 NGot= 33554432 MDV= 33527168
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LenX= 33527168 LenY= 33526286
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Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
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Requested convergence on MAX density matrix=1.00D-06.
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Requested convergence on energy=1.00D-06.
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No special actions if energy rises.
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FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
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NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
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wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
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NMat0= 1 NMatS0= 171 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
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Petite list used in FoFCou.
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Cycle 1 Pass 1 IDiag 1:
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Density matrix breaks symmetry, PCut= 1.00D-04
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Density has only Abelian symmetry.
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E= -459.459919593871
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DIIS: error= 6.50D-02 at cycle 1 NSaved= 1.
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NSaved= 1 IEnMin= 1 EnMin= -459.459919593871 IErMin= 1 ErrMin= 6.50D-02
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ErrMax= 6.50D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.54D-02 BMatP= 3.54D-02
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IDIUse=3 WtCom= 3.50D-01 WtEn= 6.50D-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= 0.915 Goal= None Shift= 0.000
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GapD= 0.915 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
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RMSDP=4.46D-03 MaxDP=4.63D-02 OVMax= 0.00D+00
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Cycle 2 Pass 1 IDiag 1:
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Density matrix breaks symmetry, PCut= 1.00D-07
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Density has only Abelian symmetry.
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E= -459.467057548411 Delta-E= -0.007137954540 Rises=F Damp=F
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DIIS: error= 3.16D-03 at cycle 2 NSaved= 2.
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|
NSaved= 2 IEnMin= 2 EnMin= -459.467057548411 IErMin= 2 ErrMin= 3.16D-03
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ErrMax= 3.16D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-04 BMatP= 3.54D-02
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IDIUse=3 WtCom= 9.68D-01 WtEn= 3.16D-02
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Coeff-Com: 0.119D-01 0.988D+00
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Coeff-En: 0.000D+00 0.100D+01
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Coeff: 0.115D-01 0.989D+00
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Gap= 0.912 Goal= None Shift= 0.000
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RMSDP=9.87D-04 MaxDP=8.07D-03 DE=-7.14D-03 OVMax= 0.00D+00
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Cycle 3 Pass 1 IDiag 1:
|
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Density matrix breaks symmetry, PCut= 1.00D-07
|
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Density has only Abelian symmetry.
|
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E= -459.467173364501 Delta-E= -0.000115816090 Rises=F Damp=F
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DIIS: error= 7.99D-04 at cycle 3 NSaved= 3.
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NSaved= 3 IEnMin= 3 EnMin= -459.467173364501 IErMin= 3 ErrMin= 7.99D-04
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|
ErrMax= 7.99D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.32D-06 BMatP= 1.18D-04
|
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IDIUse=3 WtCom= 9.92D-01 WtEn= 7.99D-03
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Coeff-Com: -0.557D-02 0.169D+00 0.836D+00
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Coeff-En: 0.000D+00 0.000D+00 0.100D+01
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Coeff: -0.553D-02 0.168D+00 0.838D+00
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Gap= 0.913 Goal= None Shift= 0.000
|
||
|
RMSDP=2.03D-04 MaxDP=2.95D-03 DE=-1.16D-04 OVMax= 0.00D+00
|
||
|
|
||
|
Cycle 4 Pass 1 IDiag 1:
|
||
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
||
|
Density has only Abelian symmetry.
|
||
|
E= -459.467180408063 Delta-E= -0.000007043562 Rises=F Damp=F
|
||
|
DIIS: error= 4.89D-05 at cycle 4 NSaved= 4.
|
||
|
NSaved= 4 IEnMin= 4 EnMin= -459.467180408063 IErMin= 4 ErrMin= 4.89D-05
|
||
|
ErrMax= 4.89D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.24D-08 BMatP= 8.32D-06
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.510D-03-0.245D-01-0.828D-01 0.111D+01
|
||
|
Coeff: 0.510D-03-0.245D-01-0.828D-01 0.111D+01
|
||
|
Gap= 0.913 Goal= None Shift= 0.000
|
||
|
RMSDP=1.54D-05 MaxDP=1.49D-04 DE=-7.04D-06 OVMax= 0.00D+00
|
||
|
|
||
|
Cycle 5 Pass 1 IDiag 1:
|
||
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
||
|
Density has only Abelian symmetry.
|
||
|
E= -459.467180438236 Delta-E= -0.000000030173 Rises=F Damp=F
|
||
|
DIIS: error= 2.75D-06 at cycle 5 NSaved= 5.
|
||
|
NSaved= 5 IEnMin= 5 EnMin= -459.467180438236 IErMin= 5 ErrMin= 2.75D-06
|
||
|
ErrMax= 2.75D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.23D-11 BMatP= 2.24D-08
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.107D-04 0.931D-03 0.128D-02-0.820D-01 0.108D+01
|
||
|
Coeff: -0.107D-04 0.931D-03 0.128D-02-0.820D-01 0.108D+01
|
||
|
Gap= 0.913 Goal= None Shift= 0.000
|
||
|
RMSDP=8.83D-07 MaxDP=1.31D-05 DE=-3.02D-08 OVMax= 0.00D+00
|
||
|
|
||
|
Cycle 6 Pass 1 IDiag 1:
|
||
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
||
|
Density has only Abelian symmetry.
|
||
|
E= -459.467180438319 Delta-E= -0.000000000083 Rises=F Damp=F
|
||
|
DIIS: error= 8.06D-08 at cycle 6 NSaved= 6.
|
||
|
NSaved= 6 IEnMin= 6 EnMin= -459.467180438319 IErMin= 6 ErrMin= 8.06D-08
|
||
|
ErrMax= 8.06D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.34D-14 BMatP= 7.23D-11
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.658D-06-0.616D-04-0.818D-04 0.635D-02-0.890D-01 0.108D+01
|
||
|
Coeff: 0.658D-06-0.616D-04-0.818D-04 0.635D-02-0.890D-01 0.108D+01
|
||
|
Gap= 0.913 Goal= None Shift= 0.000
|
||
|
RMSDP=9.69D-09 MaxDP=1.05D-07 DE=-8.32D-11 OVMax= 0.00D+00
|
||
|
|
||
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
||
|
Density has only Abelian symmetry.
|
||
|
SCF Done: E(ROHF) = -459.467180438 A.U. after 6 cycles
|
||
|
NFock= 6 Conv=0.97D-08 -V/T= 2.0000
|
||
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
||
|
<L.S>= 0.000000000000E+00
|
||
|
KE= 4.594684274311D+02 PE=-1.094374689818D+03 EE= 1.754390819487D+02
|
||
|
Annihilation of the first spin contaminant:
|
||
|
S**2 before annihilation 0.7500, after 0.7500
|
||
|
Leave Link 502 at Wed Mar 27 11:18:32 2019, MaxMem= 33554432 cpu: 0.2
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
||
|
Windowed orbitals will be sorted by symmetry type.
|
||
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
||
|
Density has only Abelian symmetry.
|
||
|
GenMOA: NOpAll= 48 NOp2=8 NOpUse= 8 JSym2X=1
|
||
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
||
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
||
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
||
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
||
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
||
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||
|
Petite list used in FoFCou.
|
||
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
||
|
ExpMin= 1.62D-01 ExpMax= 1.28D+05 ExpMxC= 1.24D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
||
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
|
||
|
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
||
|
Largest valence mixing into a core orbital is 2.73D-04
|
||
|
Largest core mixing into a valence orbital is 1.59D-04
|
||
|
Largest valence mixing into a core orbital is 3.02D-04
|
||
|
Largest core mixing into a valence orbital is 1.88D-04
|
||
|
Range of M.O.s used for correlation: 6 18
|
||
|
NBasis= 18 NAE= 9 NBE= 8 NFC= 5 NFV= 0
|
||
|
NROrb= 13 NOA= 4 NOB= 3 NVA= 9 NVB= 10
|
||
|
Singles contribution to E2= -0.2750198151D-02
|
||
|
Leave Link 801 at Wed Mar 27 11:18:33 2019, MaxMem= 33554432 cpu: 0.2
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
||
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
||
|
Semi-Direct transformation.
|
||
|
ModeAB= 2 MOrb= 4 LenV= 33375241
|
||
|
LASXX= 405 LTotXX= 405 LenRXX= 405
|
||
|
LTotAB= 598 MaxLAS= 9880 LenRXY= 9880
|
||
|
NonZer= 11128 LenScr= 720896 LnRSAI= 0
|
||
|
LnScr1= 0 LExtra= 0 Total= 731181
|
||
|
MaxDsk= -1 SrtSym= F ITran= 4
|
||
|
DoSDTr: NPSUse= 1
|
||
|
JobTyp=1 Pass 1: I= 1 to 4.
|
||
|
(rs|ai) integrals will be sorted in core.
|
||
|
Complete sort for first half transformation.
|
||
|
First half transformation complete.
|
||
|
Complete sort for second half transformation.
|
||
|
Second half transformation complete.
|
||
|
ModeAB= 2 MOrb= 3 LenV= 33375241
|
||
|
LASXX= 326 LTotXX= 326 LenRXX= 7410
|
||
|
LTotAB= 232 MaxLAS= 7410 LenRXY= 232
|
||
|
NonZer= 8346 LenScr= 720896 LnRSAI= 0
|
||
|
LnScr1= 0 LExtra= 0 Total= 728538
|
||
|
MaxDsk= -1 SrtSym= F ITran= 4
|
||
|
DoSDTr: NPSUse= 1
|
||
|
JobTyp=2 Pass 1: I= 1 to 3.
|
||
|
(rs|ai) integrals will be sorted in core.
|
||
|
Complete sort for first half transformation.
|
||
|
First half transformation complete.
|
||
|
Complete sort for second half transformation.
|
||
|
Second half transformation complete.
|
||
|
Spin components of T(2) and E(2):
|
||
|
alpha-alpha T2 = 0.6566019181D-02 E2= -0.1877678173D-01
|
||
|
alpha-beta T2 = 0.2944754151D-01 E2= -0.8381240166D-01
|
||
|
beta-beta T2 = 0.3238077737D-02 E2= -0.9029462855D-02
|
||
|
ANorm= 0.1020112916D+01
|
||
|
E2 = -0.1143688444D+00 EUMP2 = -0.45958154928271D+03
|
||
|
(S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00
|
||
|
E(PUHF)= -0.45946718044D+03 E(PMP2)= -0.45958154928D+03
|
||
|
Leave Link 804 at Wed Mar 27 11:18:33 2019, MaxMem= 33554432 cpu: 0.3
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
||
|
CIDS: MDV= 33554432.
|
||
|
Frozen-core window: NFC= 5 NFV= 0.
|
||
|
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
||
|
Using original routines for 1st iteration, S=T.
|
||
|
Using DD4UQ or CC4UQ for 2nd and later iterations.
|
||
|
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=838500.
|
||
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
|
||
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
||
|
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
|
||
|
NMat0= 1 NMatS0= 171 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||
|
Petite list used in FoFCou.
|
||
|
CCSD(T)
|
||
|
=======
|
||
|
Iterations= 50 Convergence= 0.100D-06
|
||
|
Iteration Nr. 1
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
||
|
NAB= 12 NAA= 6 NBB= 3.
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
||
|
NAB= 12 NAA= 6 NBB= 3.
|
||
|
MP4(R+Q)= 0.16703015D-01
|
||
|
Maximum subspace dimension= 5
|
||
|
Norm of the A-vectors is 1.3393251D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.1126666349
|
||
|
E3= -0.14975513D-01 EROMP3= -0.45959652480D+03
|
||
|
E4(SDQ)= -0.10550089D-02 ROMP4(SDQ)= -0.45959757980D+03
|
||
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
||
|
DE(Corr)= -0.11263983 E(Corr)= -459.57982026
|
||
|
NORM(A)= 0.10195013D+01
|
||
|
Iteration Nr. 2
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
||
|
NAB= 12 NAA= 6 NBB= 3.
|
||
|
Norm of the A-vectors is 1.1821939D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.1145400870
|
||
|
DE(Corr)= -0.12739241 E(CORR)= -459.59457285 Delta=-1.48D-02
|
||
|
NORM(A)= 0.10201518D+01
|
||
|
Iteration Nr. 3
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
||
|
NAB= 12 NAA= 6 NBB= 3.
|
||
|
Norm of the A-vectors is 1.0625774D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.1238707101
|
||
|
DE(Corr)= -0.12768214 E(CORR)= -459.59486257 Delta=-2.90D-04
|
||
|
NORM(A)= 0.10237078D+01
|
||
|
Iteration Nr. 4
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
||
|
NAB= 12 NAA= 6 NBB= 3.
|
||
|
Norm of the A-vectors is 4.4141640D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.1290835494
|
||
|
DE(Corr)= -0.12932699 E(CORR)= -459.59650743 Delta=-1.64D-03
|
||
|
NORM(A)= 0.10259199D+01
|
||
|
Iteration Nr. 5
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
||
|
NAB= 12 NAA= 6 NBB= 3.
|
||
|
Norm of the A-vectors is 9.3011481D-03 conv= 1.00D-05.
|
||
|
RLE energy= -0.1312124485
|
||
|
DE(Corr)= -0.13022619 E(CORR)= -459.59740663 Delta=-8.99D-04
|
||
|
NORM(A)= 0.10268683D+01
|
||
|
Iteration Nr. 6
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
||
|
NAB= 12 NAA= 6 NBB= 3.
|
||
|
Norm of the A-vectors is 4.9998765D-03 conv= 1.00D-05.
|
||
|
RLE energy= -0.1304611023
|
||
|
DE(Corr)= -0.13059023 E(CORR)= -459.59777066 Delta=-3.64D-04
|
||
|
NORM(A)= 0.10265311D+01
|
||
|
Iteration Nr. 7
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
||
|
NAB= 12 NAA= 6 NBB= 3.
|
||
|
Norm of the A-vectors is 4.1481774D-05 conv= 1.00D-05.
|
||
|
RLE energy= -0.1304630656
|
||
|
DE(Corr)= -0.13046175 E(CORR)= -459.59764218 Delta= 1.28D-04
|
||
|
NORM(A)= 0.10265323D+01
|
||
|
Iteration Nr. 8
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
||
|
NAB= 12 NAA= 6 NBB= 3.
|
||
|
Norm of the A-vectors is 1.0318563D-05 conv= 1.00D-05.
|
||
|
RLE energy= -0.1304622719
|
||
|
DE(Corr)= -0.13046247 E(CORR)= -459.59764291 Delta=-7.23D-07
|
||
|
NORM(A)= 0.10265319D+01
|
||
|
Iteration Nr. 9
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
||
|
NAB= 12 NAA= 6 NBB= 3.
|
||
|
Norm of the A-vectors is 1.1250280D-06 conv= 1.00D-05.
|
||
|
RLE energy= -0.1304622722
|
||
|
DE(Corr)= -0.13046227 E(CORR)= -459.59764271 Delta= 1.98D-07
|
||
|
NORM(A)= 0.10265320D+01
|
||
|
Iteration Nr. 10
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
||
|
NAB= 12 NAA= 6 NBB= 3.
|
||
|
Norm of the A-vectors is 2.6595323D-07 conv= 1.00D-05.
|
||
|
RLE energy= -0.1304622781
|
||
|
DE(Corr)= -0.13046228 E(CORR)= -459.59764271 Delta=-4.16D-09
|
||
|
NORM(A)= 0.10265320D+01
|
||
|
CI/CC converged in 10 iterations to DelEn=-4.16D-09 Conv= 1.00D-07 ErrA1= 2.66D-07 Conv= 1.00D-05
|
||
|
Largest amplitude= 5.04D-02
|
||
|
Time for triples= 2.58 seconds.
|
||
|
T4(CCSD)= -0.11860024D-02
|
||
|
T5(CCSD)= -0.21431022D-04
|
||
|
CCSD(T)= -0.45959885015D+03
|
||
|
Discarding MO integrals.
|
||
|
Leave Link 913 at Wed Mar 27 11:18:45 2019, MaxMem= 33554432 cpu: 6.6
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
||
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
||
|
|
||
|
**********************************************************************
|
||
|
|
||
|
Population analysis using the SCF density.
|
||
|
|
||
|
**********************************************************************
|
||
|
|
||
|
Orbital symmetries:
|
||
|
Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (?A) (?A)
|
||
|
(?A)
|
||
|
Virtual (?A) (?A) (?A) (T2G) (T2G) (T2G) (T2G) (T2G) (T2G)
|
||
|
Unable to determine electronic state: an orbital has unidentified symmetry.
|
||
|
Alpha occ. eigenvalues -- -104.88552 -10.60828 -8.09384 -8.06832 -8.06832
|
||
|
Alpha occ. eigenvalues -- -1.12870 -0.56596 -0.50267 -0.50267
|
||
|
Alpha virt. eigenvalues -- 0.69004 0.73251 0.73251 0.78251 0.88953
|
||
|
Alpha virt. eigenvalues -- 0.90586 0.90586 0.95472 0.95472
|
||
|
Molecular Orbital Coefficients:
|
||
|
1 2 3 4 5
|
||
|
(A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O
|
||
|
Eigenvalues -- -104.88552 -10.60828 -8.09384 -8.06832 -8.06832
|
||
|
1 1 Cl 1S 1.00143 -0.27932 0.00000 0.00000 0.00000
|
||
|
2 2S -0.00501 1.03648 0.00000 0.00000 0.00000
|
||
|
3 3S 0.00075 0.03397 0.00000 0.00000 0.00000
|
||
|
4 4S -0.00039 -0.00934 0.00000 0.00000 0.00000
|
||
|
5 5PX 0.00000 0.00000 0.00000 0.99984 0.00000
|
||
|
6 5PY 0.00000 0.00000 0.99984 0.00000 0.00000
|
||
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.99883
|
||
|
8 6PX 0.00000 0.00000 0.00000 0.00009 0.00000
|
||
|
9 6PY 0.00000 0.00000 0.00009 0.00000 0.00000
|
||
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00324
|
||
|
11 7PX 0.00000 0.00000 0.00000 0.00140 0.00000
|
||
|
12 7PY 0.00000 0.00000 0.00140 0.00000 0.00000
|
||
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00075
|
||
|
14 8D 0 0.00001 0.00014 0.00000 0.00000 0.00000
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 7 8 9 10
|
||
|
(A1G)--O O O O V
|
||
|
Eigenvalues -- -1.12870 -0.56596 -0.50267 -0.50267 0.69004
|
||
|
1 1 Cl 1S 0.08467 0.00000 0.00000 0.00000 0.00000
|
||
|
2 2S -0.30435 0.00000 0.00000 0.00000 0.00000
|
||
|
3 3S 0.51587 0.00000 0.00000 0.00000 0.00000
|
||
|
4 4S 0.56239 0.00000 0.00000 0.00000 0.00000
|
||
|
5 5PX 0.00000 -0.26927 0.00000 0.00000 0.00000
|
||
|
6 5PY 0.00000 0.00000 -0.26927 0.00000 0.00000
|
||
|
7 5PZ 0.00000 0.00000 0.00000 -0.27799 0.29538
|
||
|
8 6PX 0.00000 0.65912 0.00000 0.00000 0.00000
|
||
|
9 6PY 0.00000 0.00000 0.65912 0.00000 0.00000
|
||
|
10 6PZ 0.00000 0.00000 0.00000 0.68526 -1.18356
|
||
|
11 7PX 0.00000 0.48843 0.00000 0.00000 0.00000
|
||
|
12 7PY 0.00000 0.00000 0.48843 0.00000 0.00000
|
||
|
13 7PZ 0.00000 0.00000 0.00000 0.46207 1.20573
|
||
|
14 8D 0 -0.00214 0.00000 0.00000 0.00000 0.00000
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 12 13 14 15
|
||
|
V V (T2G)--V (T2G)--V (T2G)--V
|
||
|
Eigenvalues -- 0.73251 0.73251 0.78251 0.88953 0.90586
|
||
|
1 1 Cl 1S 0.00000 0.00000 -0.11957 -0.00272 0.00000
|
||
|
2 2S 0.00000 0.00000 -0.23198 -0.00648 0.00000
|
||
|
3 3S 0.00000 0.00000 -1.83819 -0.04399 0.00000
|
||
|
4 4S 0.00000 0.00000 1.88817 0.04751 0.00000
|
||
|
5 5PX 0.00000 -0.29998 0.00000 0.00000 0.00000
|
||
|
6 5PY -0.29998 0.00000 0.00000 0.00000 0.00000
|
||
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PX 0.00000 1.19832 0.00000 0.00000 0.00000
|
||
|
9 6PY 1.19832 0.00000 0.00000 0.00000 0.00000
|
||
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PX 0.00000 -1.19530 0.00000 0.00000 0.00000
|
||
|
12 7PY -1.19530 0.00000 0.00000 0.00000 0.00000
|
||
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8D 0 0.00000 0.00000 -0.02452 0.99970 0.00000
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 1.00000
|
||
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 17 18
|
||
|
(T2G)--V (T2G)--V (T2G)--V
|
||
|
Eigenvalues -- 0.90586 0.95472 0.95472
|
||
|
1 1 Cl 1S 0.00000 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 0.00000
|
||
|
5 5PX 0.00000 0.00000 0.00000
|
||
|
6 5PY 0.00000 0.00000 0.00000
|
||
|
7 5PZ 0.00000 0.00000 0.00000
|
||
|
8 6PX 0.00000 0.00000 0.00000
|
||
|
9 6PY 0.00000 0.00000 0.00000
|
||
|
10 6PZ 0.00000 0.00000 0.00000
|
||
|
11 7PX 0.00000 0.00000 0.00000
|
||
|
12 7PY 0.00000 0.00000 0.00000
|
||
|
13 7PZ 0.00000 0.00000 0.00000
|
||
|
14 8D 0 0.00000 0.00000 0.00000
|
||
|
15 8D+1 0.00000 0.00000 0.00000
|
||
|
16 8D-1 1.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00000 1.00000
|
||
|
18 8D-2 0.00000 1.00000 0.00000
|
||
|
Alpha Density Matrix:
|
||
|
1 2 3 4 5
|
||
|
1 1 Cl 1S 1.08806
|
||
|
2 2S -0.32030 1.16694
|
||
|
3 3S 0.03495 -0.12180 0.26727
|
||
|
4 4S 0.04983 -0.18084 0.28980 0.31637
|
||
|
5 5PX 0.00000 0.00000 0.00000 0.00000 1.07219
|
||
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PX 0.00000 0.00000 0.00000 0.00000 -0.17739
|
||
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PX 0.00000 0.00000 0.00000 0.00000 -0.13012
|
||
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8D 0 -0.00021 0.00079 -0.00110 -0.00120 0.00000
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 7 8 9 10
|
||
|
6 5PY 1.07219
|
||
|
7 5PZ 0.00000 1.07493
|
||
|
8 6PX 0.00000 0.00000 0.43444
|
||
|
9 6PY -0.17739 0.00000 0.00000 0.43444
|
||
|
10 6PZ 0.00000 -0.18726 0.00000 0.00000 0.46960
|
||
|
11 7PX 0.00000 0.00000 0.32194 0.00000 0.00000
|
||
|
12 7PY -0.13012 0.00000 0.00000 0.32194 0.00000
|
||
|
13 7PZ 0.00000 -0.12770 0.00000 0.00000 0.31664
|
||
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 12 13 14 15
|
||
|
11 7PX 0.23857
|
||
|
12 7PY 0.00000 0.23857
|
||
|
13 7PZ 0.00000 0.00000 0.21351
|
||
|
14 8D 0 0.00000 0.00000 0.00000 0.00000
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 17 18
|
||
|
16 8D-1 0.00000
|
||
|
17 8D+2 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000
|
||
|
Beta Density Matrix:
|
||
|
1 2 3 4 5
|
||
|
1 1 Cl 1S 1.08806
|
||
|
2 2S -0.32030 1.16694
|
||
|
3 3S 0.03495 -0.12180 0.26727
|
||
|
4 4S 0.04983 -0.18084 0.28980 0.31637
|
||
|
5 5PX 0.00000 0.00000 0.00000 0.00000 1.07219
|
||
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PX 0.00000 0.00000 0.00000 0.00000 -0.17739
|
||
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PX 0.00000 0.00000 0.00000 0.00000 -0.13012
|
||
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8D 0 -0.00021 0.00079 -0.00110 -0.00120 0.00000
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 7 8 9 10
|
||
|
6 5PY 1.07219
|
||
|
7 5PZ 0.00000 0.99765
|
||
|
8 6PX 0.00000 0.00000 0.43444
|
||
|
9 6PY -0.17739 0.00000 0.00000 0.43444
|
||
|
10 6PZ 0.00000 0.00323 0.00000 0.00000 0.00001
|
||
|
11 7PX 0.00000 0.00000 0.32194 0.00000 0.00000
|
||
|
12 7PY -0.13012 0.00000 0.00000 0.32194 0.00000
|
||
|
13 7PZ 0.00000 0.00075 0.00000 0.00000 0.00000
|
||
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 12 13 14 15
|
||
|
11 7PX 0.23857
|
||
|
12 7PY 0.00000 0.23857
|
||
|
13 7PZ 0.00000 0.00000 0.00000
|
||
|
14 8D 0 0.00000 0.00000 0.00000 0.00000
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 17 18
|
||
|
16 8D-1 0.00000
|
||
|
17 8D+2 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000
|
||
|
Full Mulliken population analysis:
|
||
|
1 2 3 4 5
|
||
|
1 1 Cl 1S 2.17611
|
||
|
2 2S -0.17697 2.33388
|
||
|
3 3S -0.00367 -0.04031 0.53455
|
||
|
4 4S 0.00462 -0.11125 0.48894 0.63273
|
||
|
5 5PX 0.00000 0.00000 0.00000 0.00000 2.14438
|
||
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PX 0.00000 0.00000 0.00000 0.00000 -0.12069
|
||
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PX 0.00000 0.00000 0.00000 0.00000 -0.02330
|
||
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 7 8 9 10
|
||
|
6 5PY 2.14438
|
||
|
7 5PZ 0.00000 2.07258
|
||
|
8 6PX 0.00000 0.00000 0.86888
|
||
|
9 6PY -0.12069 0.00000 0.00000 0.86888
|
||
|
10 6PZ 0.00000 -0.06261 0.00000 0.00000 0.46961
|
||
|
11 7PX 0.00000 0.00000 0.39880 0.00000 0.00000
|
||
|
12 7PY -0.02330 0.00000 0.00000 0.39880 0.00000
|
||
|
13 7PZ 0.00000 -0.01137 0.00000 0.00000 0.19612
|
||
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 12 13 14 15
|
||
|
11 7PX 0.47714
|
||
|
12 7PY 0.00000 0.47714
|
||
|
13 7PZ 0.00000 0.00000 0.21351
|
||
|
14 8D 0 0.00000 0.00000 0.00000 0.00001
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 17 18
|
||
|
16 8D-1 0.00000
|
||
|
17 8D+2 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000
|
||
|
Gross orbital populations:
|
||
|
Total Alpha Beta Spin
|
||
|
1 1 Cl 1S 2.00009 1.00004 1.00004 0.00000
|
||
|
2 2S 2.00536 1.00268 1.00268 0.00000
|
||
|
3 3S 0.97950 0.48975 0.48975 0.00000
|
||
|
4 4S 1.01504 0.50752 0.50752 0.00000
|
||
|
5 5PX 2.00038 1.00019 1.00019 0.00000
|
||
|
6 5PY 2.00038 1.00019 1.00019 0.00000
|
||
|
7 5PZ 1.99861 0.99979 0.99882 0.00097
|
||
|
8 6PX 1.14698 0.57349 0.57349 0.00000
|
||
|
9 6PY 1.14698 0.57349 0.57349 0.00000
|
||
|
10 6PZ 0.60312 0.60201 0.00111 0.60090
|
||
|
11 7PX 0.85263 0.42632 0.42632 0.00000
|
||
|
12 7PY 0.85263 0.42632 0.42632 0.00000
|
||
|
13 7PZ 0.39827 0.39820 0.00007 0.39813
|
||
|
14 8D 0 0.00001 0.00000 0.00000 0.00000
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
Condensed to atoms (all electrons):
|
||
|
1
|
||
|
1 Cl 17.000000
|
||
|
Atomic-Atomic Spin Densities.
|
||
|
1
|
||
|
1 Cl 1.000000
|
||
|
Mulliken charges and spin densities:
|
||
|
1 2
|
||
|
1 Cl 0.000000 1.000000
|
||
|
Sum of Mulliken charges = 0.00000 1.00000
|
||
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
||
|
1 2
|
||
|
1 Cl 0.000000 1.000000
|
||
|
Electronic spatial extent (au): <R**2>= 27.3211
|
||
|
Charge= 0.0000 electrons
|
||
|
Dipole moment (field-independent basis, Debye):
|
||
|
X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000
|
||
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
||
|
XX= -13.0028 YY= -13.0028 ZZ= -10.7422
|
||
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
||
|
XX= -0.7535 YY= -0.7535 ZZ= 1.5070
|
||
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
||
|
XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000
|
||
|
XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
|
||
|
YYZ= 0.0000 XYZ= 0.0000
|
||
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
||
|
XXXX= -14.2893 YYYY= -14.2893 ZZZZ= -10.2341 XXXY= 0.0000
|
||
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
||
|
ZZZY= 0.0000 XXYY= -4.7631 XXZZ= -4.0872 YYZZ= -4.0872
|
||
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
||
|
N-N= 0.000000000000D+00 E-N=-1.094374690589D+03 KE= 4.594684274311D+02
|
||
|
Symmetry AG KE= 3.240771958350D+02
|
||
|
Symmetry B1G KE=-2.015391551810D-54
|
||
|
Symmetry B2G KE= 1.081393589955D-37
|
||
|
Symmetry B3G KE= 1.081393589955D-37
|
||
|
Symmetry AU KE= 0.000000000000D+00
|
||
|
Symmetry B1U KE= 4.363885872778D+01
|
||
|
Symmetry B2U KE= 4.587618643418D+01
|
||
|
Symmetry B3U KE= 4.587618643418D+01
|
||
|
Orbital energies and kinetic energies (alpha):
|
||
|
1 2
|
||
|
1 (A1G)--O -104.885524 137.134701
|
||
|
2 (A1G)--O -10.608282 21.799720
|
||
|
3 (T1U)--O -8.093836 20.654222
|
||
|
4 (T1U)--O -8.068320 20.654222
|
||
|
5 (T1U)--O -8.068320 20.615868
|
||
|
6 (A1G)--O -1.128696 3.104176
|
||
|
7 O -0.565957 2.283871
|
||
|
8 O -0.502675 2.283871
|
||
|
9 O -0.502675 2.407122
|
||
|
10 V 0.690045 3.062836
|
||
|
11 V 0.732507 3.147733
|
||
|
12 V 0.732507 3.147733
|
||
|
13 (T2G)--V 0.782513 3.655089
|
||
|
14 (T2G)--V 0.889530 2.100594
|
||
|
15 (T2G)--V 0.905856 2.100000
|
||
|
16 (T2G)--V 0.905856 2.100000
|
||
|
17 (T2G)--V 0.954717 2.100000
|
||
|
18 (T2G)--V 0.954717 2.100000
|
||
|
Total kinetic energy from orbitals= 4.618755491607D+02
|
||
|
Isotropic Fermi Contact Couplings
|
||
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
||
|
1 Cl(35) 0.00000 0.00000 0.00000 0.00000
|
||
|
--------------------------------------------------------
|
||
|
Center ---- Spin Dipole Couplings ----
|
||
|
3XX-RR 3YY-RR 3ZZ-RR
|
||
|
--------------------------------------------------------
|
||
|
1 Atom -2.799181 -2.799181 5.598362
|
||
|
--------------------------------------------------------
|
||
|
XY XZ YZ
|
||
|
--------------------------------------------------------
|
||
|
1 Atom 0.000000 0.000000 0.000000
|
||
|
--------------------------------------------------------
|
||
|
|
||
|
|
||
|
---------------------------------------------------------------------------------
|
||
|
Anisotropic Spin Dipole Couplings in Principal Axis System
|
||
|
---------------------------------------------------------------------------------
|
||
|
|
||
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
||
|
|
||
|
Baa -2.7992 -146.503 -52.276 -48.868 1.0000 0.0000 0.0000
|
||
|
1 Cl(35) Bbb -2.7992 -146.503 -52.276 -48.868 0.0000 1.0000 0.0000
|
||
|
Bcc 5.5984 293.005 104.552 97.736 0.0000 0.0000 1.0000
|
||
|
|
||
|
|
||
|
---------------------------------------------------------------------------------
|
||
|
|
||
|
No NMR shielding tensors so no spin-rotation constants.
|
||
|
Leave Link 601 at Wed Mar 27 11:18:45 2019, MaxMem= 33554432 cpu: 0.2
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
||
|
1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\Cl1(2)\LOOS\27-Mar-2019\
|
||
|
0\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,2\Cl\\Version=ES64L-G0
|
||
|
9RevD.01\HF=-459.4671804\MP2=-459.5815493\MP3=-459.5965248\PUHF=-459.4
|
||
|
671804\PMP2-0=-459.5815493\MP4SDQ=-459.5975798\CCSD=-459.5976427\CCSD(
|
||
|
T)=-459.5988501\RMSD=9.685e-09\PG=OH [O(Cl1)]\\@
|
||
|
|
||
|
|
||
|
IN THE WOODS WE RETURN TO REASON AND FAITH.
|
||
|
|
||
|
-- EMERSON
|
||
|
Job cpu time: 0 days 0 hours 0 minutes 8.7 seconds.
|
||
|
File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1
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Normal termination of Gaussian 09 at Wed Mar 27 11:18:45 2019.
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