1554 lines
88 KiB
Plaintext
1554 lines
88 KiB
Plaintext
Entering Gaussian System, Link 0=g09
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Input=ClO.inp
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Output=ClO.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39894.inp" -scrdir="/mnt/beegfs/tmpdir/41496/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39895.
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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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25-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 Mon Mar 25 23:54:12 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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O 1 R
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Variables:
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R 1.59263
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NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0
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NMic= 0 NMicF= 0.
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Isotopes and Nuclear Properties:
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(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
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in nuclear magnetons)
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Atom 1 2
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IAtWgt= 35 16
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AtmWgt= 34.9688527 15.9949146
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NucSpn= 3 0
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AtZEff= 0.0000000 0.0000000
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NQMom= -8.1650000 0.0000000
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NMagM= 0.8218740 0.0000000
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AtZNuc= 17.0000000 8.0000000
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Leave Link 101 at Mon Mar 25 23:54:12 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
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Input orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 17 0 0.000000 0.000000 0.000000
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2 8 0 0.000000 0.000000 1.592628
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---------------------------------------------------------------------
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Stoichiometry ClO(2)
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Framework group C*V[C*(OCl)]
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Deg. of freedom 1
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Full point group C*V NOp 4
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Largest Abelian subgroup C2V NOp 4
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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 0.509641
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2 8 0 0.000000 0.000000 -1.082987
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---------------------------------------------------------------------
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Rotational constants (GHZ): 0.0000000 18.1546075 18.1546075
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Leave Link 202 at Mon Mar 25 23:54:12 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: 12 primitive shells out of 72 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 0.963081677229
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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 0.963081677229
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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 0.963081677229
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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 0.963081677229
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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 0.963081677229
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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 0.963081677229
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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 0.963081677229
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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 0.963081677229
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0.6000000000D+00 0.1000000000D+01
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Atom O2 Shell 9 S 7 bf 19 - 19 0.000000000000 0.000000000000 -2.046548564111
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0.1172000000D+05 0.7118644339D-03
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0.1759000000D+04 0.5485201992D-02
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0.4008000000D+03 0.2790992963D-01
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0.1137000000D+03 0.1051332075D+00
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0.3703000000D+02 0.2840024898D+00
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0.1327000000D+02 0.4516739459D+00
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0.5025000000D+01 0.2732081255D+00
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Atom O2 Shell 10 S 7 bf 20 - 20 0.000000000000 0.000000000000 -2.046548564111
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0.1172000000D+05 0.7690300460D-05
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0.4008000000D+03 0.3134845790D-03
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0.1137000000D+03 -0.2966148530D-02
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0.3703000000D+02 -0.1087535430D-01
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0.1327000000D+02 -0.1207538168D+00
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0.5025000000D+01 -0.1062752639D+00
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0.1013000000D+01 0.1095975478D+01
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Atom O2 Shell 11 S 1 bf 21 - 21 0.000000000000 0.000000000000 -2.046548564111
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0.3023000000D+00 0.1000000000D+01
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Atom O2 Shell 12 P 3 bf 22 - 24 0.000000000000 0.000000000000 -2.046548564111
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0.1770000000D+02 0.6267916628D-01
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0.3854000000D+01 0.3335365659D+00
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0.1046000000D+01 0.7412396416D+00
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Atom O2 Shell 13 P 1 bf 25 - 27 0.000000000000 0.000000000000 -2.046548564111
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0.2753000000D+00 0.1000000000D+01
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Atom O2 Shell 14 D 1 bf 28 - 32 0.000000000000 0.000000000000 -2.046548564111
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0.1185000000D+01 0.1000000000D+01
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There are 18 symmetry adapted cartesian basis functions of A1 symmetry.
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There are 2 symmetry adapted cartesian basis functions of A2 symmetry.
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There are 7 symmetry adapted cartesian basis functions of B1 symmetry.
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There are 7 symmetry adapted cartesian basis functions of B2 symmetry.
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There are 16 symmetry adapted basis functions of A1 symmetry.
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There are 2 symmetry adapted basis functions of A2 symmetry.
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There are 7 symmetry adapted basis functions of B1 symmetry.
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There are 7 symmetry adapted basis functions of B2 symmetry.
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32 basis functions, 104 primitive gaussians, 34 cartesian basis functions
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13 alpha electrons 12 beta electrons
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nuclear repulsion energy 45.1882753343 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= 2 NActive= 2 NUniq= 2 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 Mon Mar 25 23:54:12 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
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NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
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NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
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One-electron integrals computed using PRISM.
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NBasis= 32 RedAO= T EigKep= 7.76D-02 NBF= 16 2 7 7
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NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 16 2 7 7
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Leave Link 302 at Mon Mar 25 23:54:12 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
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DipDrv: MaxL=1.
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Leave Link 303 at Mon Mar 25 23:54:12 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 1.62D-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= -533.790109824900
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JPrj=0 DoOrth=F DoCkMO=F.
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Initial guess orbital symmetries:
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Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI)
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(PI) (PI) (PI)
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Virtual (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA)
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(SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI)
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(SG)
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Leave Link 401 at Mon Mar 25 23:54:12 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
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Restricted open shell SCF:
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Using DIIS extrapolation, IDIIS= 1040.
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Integral symmetry usage will be decided dynamically.
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Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1013674.
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IVT= 22530 IEndB= 22530 NGot= 33554432 MDV= 33452861
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LenX= 33452861 LenY= 33451264
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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= 528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
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Petite list used in FoFCou.
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Cycle 1 Pass 1 IDiag 1:
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E= -534.103061607427
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DIIS: error= 6.82D-02 at cycle 1 NSaved= 1.
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NSaved= 1 IEnMin= 1 EnMin= -534.103061607427 IErMin= 1 ErrMin= 6.82D-02
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ErrMax= 6.82D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-01 BMatP= 1.54D-01
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IDIUse=3 WtCom= 3.18D-01 WtEn= 6.82D-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= 0.320 Goal= None Shift= 0.000
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GapD= 0.320 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=1.53D-02 MaxDP=2.26D-01 OVMax= 1.84D-01
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Cycle 2 Pass 1 IDiag 1:
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E= -534.154066718645 Delta-E= -0.051005111218 Rises=F Damp=T
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DIIS: error= 2.74D-02 at cycle 2 NSaved= 2.
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NSaved= 2 IEnMin= 2 EnMin= -534.154066718645 IErMin= 2 ErrMin= 2.74D-02
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ErrMax= 2.74D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.51D-02 BMatP= 1.54D-01
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IDIUse=3 WtCom= 7.26D-01 WtEn= 2.74D-01
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Coeff-Com: 0.587D-01 0.941D+00
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Coeff-En: 0.000D+00 0.100D+01
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Coeff: 0.426D-01 0.957D+00
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Gap= 0.313 Goal= None Shift= 0.000
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RMSDP=3.27D-03 MaxDP=4.68D-02 DE=-5.10D-02 OVMax= 9.11D-02
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Cycle 3 Pass 1 IDiag 1:
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E= -534.225439565424 Delta-E= -0.071372846779 Rises=F Damp=F
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DIIS: error= 5.39D-03 at cycle 3 NSaved= 3.
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NSaved= 3 IEnMin= 3 EnMin= -534.225439565424 IErMin= 3 ErrMin= 5.39D-03
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ErrMax= 5.39D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.92D-04 BMatP= 2.51D-02
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IDIUse=3 WtCom= 9.46D-01 WtEn= 5.39D-02
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Coeff-Com: -0.322D-01 0.598D-01 0.972D+00
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Coeff-En: 0.000D+00 0.000D+00 0.100D+01
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Coeff: -0.304D-01 0.566D-01 0.974D+00
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Gap= 0.311 Goal= None Shift= 0.000
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RMSDP=3.25D-03 MaxDP=5.88D-02 DE=-7.14D-02 OVMax= 6.12D-03
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Cycle 4 Pass 1 IDiag 1:
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E= -534.237084472512 Delta-E= -0.011644907088 Rises=F Damp=F
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DIIS: error= 9.97D-03 at cycle 4 NSaved= 4.
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NSaved= 4 IEnMin= 4 EnMin= -534.237084472512 IErMin= 3 ErrMin= 5.39D-03
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ErrMax= 9.97D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.54D-03 BMatP= 6.92D-04
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IDIUse=3 WtCom= 9.10D-02 WtEn= 9.09D-01
|
|
Coeff-Com: 0.104D+00-0.206D+00 0.267D+00 0.835D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.945D-02-0.188D-01 0.243D-01 0.985D+00
|
|
Gap= 0.315 Goal= None Shift= 0.000
|
|
RMSDP=2.59D-03 MaxDP=2.79D-02 DE=-1.16D-02 OVMax= 3.19D-02
|
|
|
|
Cycle 5 Pass 1 IDiag 1:
|
|
E= -534.244705623795 Delta-E= -0.007621151284 Rises=F Damp=F
|
|
DIIS: error= 2.51D-03 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -534.244705623795 IErMin= 5 ErrMin= 2.51D-03
|
|
ErrMax= 2.51D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-04 BMatP= 6.92D-04
|
|
IDIUse=3 WtCom= 9.75D-01 WtEn= 2.51D-02
|
|
Coeff-Com: 0.558D-02-0.831D-02 0.194D+00 0.191D+00 0.618D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.544D-02-0.811D-02 0.189D+00 0.186D+00 0.627D+00
|
|
Gap= 0.306 Goal= None Shift= 0.000
|
|
RMSDP=1.27D-03 MaxDP=2.06D-02 DE=-7.62D-03 OVMax= 5.37D-03
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
E= -534.246534605446 Delta-E= -0.001828981651 Rises=F Damp=F
|
|
DIIS: error= 6.58D-03 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -534.246534605446 IErMin= 5 ErrMin= 2.51D-03
|
|
ErrMax= 6.58D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-03 BMatP= 2.13D-04
|
|
IDIUse=3 WtCom= 9.75D-01 WtEn= 2.51D-02
|
|
Coeff-Com: 0.341D-02-0.134D-02 0.280D+00-0.372D+00 0.284D+00 0.805D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.332D-02-0.131D-02 0.273D+00-0.362D+00 0.277D+00 0.810D+00
|
|
Gap= 0.309 Goal= None Shift= 0.000
|
|
RMSDP=9.25D-04 MaxDP=1.13D-02 DE=-1.83D-03 OVMax= 1.06D-02
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
E= -534.248610589334 Delta-E= -0.002075983887 Rises=F Damp=F
|
|
DIIS: error= 4.73D-03 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -534.248610589334 IErMin= 5 ErrMin= 2.51D-03
|
|
ErrMax= 4.73D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.62D-04 BMatP= 2.13D-04
|
|
IDIUse=3 WtCom= 9.75D-01 WtEn= 2.51D-02
|
|
Coeff-Com: -0.206D-01 0.430D-01 0.715D-02 0.154D-01 0.497D-01-0.328D+01
|
|
Coeff-Com: 0.418D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
|
|
Coeff-En: 0.100D+01
|
|
Coeff: -0.201D-01 0.419D-01 0.697D-02 0.150D-01 0.485D-01-0.320D+01
|
|
Coeff: 0.410D+01
|
|
Gap= 0.316 Goal= None Shift= 0.000
|
|
RMSDP=2.79D-03 MaxDP=3.15D-02 DE=-2.08D-03 OVMax= 3.23D-02
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
E= -534.251073311607 Delta-E= -0.002462722274 Rises=F Damp=F
|
|
DIIS: error= 1.03D-03 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -534.251073311607 IErMin= 8 ErrMin= 1.03D-03
|
|
ErrMax= 1.03D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-05 BMatP= 2.13D-04
|
|
IDIUse=3 WtCom= 9.90D-01 WtEn= 1.03D-02
|
|
Coeff-Com: -0.195D-01 0.387D-01-0.354D-01 0.152D+00 0.150D+00-0.678D+00
|
|
Coeff-Com: 0.454D+00 0.938D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
|
|
Coeff-En: 0.000D+00 0.100D+01
|
|
Coeff: -0.193D-01 0.383D-01-0.350D-01 0.151D+00 0.148D+00-0.671D+00
|
|
Coeff: 0.449D+00 0.939D+00
|
|
Gap= 0.314 Goal= None Shift= 0.000
|
|
RMSDP=4.14D-04 MaxDP=6.86D-03 DE=-2.46D-03 OVMax= 1.87D-03
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
E= -534.251115851366 Delta-E= -0.000042539759 Rises=F Damp=F
|
|
DIIS: error= 3.84D-04 at cycle 9 NSaved= 9.
|
|
NSaved= 9 IEnMin= 9 EnMin= -534.251115851366 IErMin= 9 ErrMin= 3.84D-04
|
|
ErrMax= 3.84D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.42D-06 BMatP= 1.84D-05
|
|
IDIUse=3 WtCom= 9.96D-01 WtEn= 3.84D-03
|
|
Coeff-Com: -0.921D-02 0.186D-01-0.185D-01-0.226D-01 0.321D-01-0.841D-01
|
|
Coeff-Com: 0.890D-01 0.127D+00 0.867D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.918D-02 0.186D-01-0.184D-01-0.225D-01 0.320D-01-0.837D-01
|
|
Coeff: 0.887D-01 0.127D+00 0.868D+00
|
|
Gap= 0.313 Goal= None Shift= 0.000
|
|
RMSDP=2.02D-04 MaxDP=3.27D-03 DE=-4.25D-05 OVMax= 1.28D-03
|
|
|
|
Cycle 10 Pass 1 IDiag 1:
|
|
E= -534.251121042586 Delta-E= -0.000005191219 Rises=F Damp=F
|
|
DIIS: error= 3.89D-04 at cycle 10 NSaved= 10.
|
|
NSaved=10 IEnMin=10 EnMin= -534.251121042586 IErMin= 9 ErrMin= 3.84D-04
|
|
ErrMax= 3.89D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.61D-06 BMatP= 3.42D-06
|
|
IDIUse=3 WtCom= 9.96D-01 WtEn= 3.84D-03
|
|
Coeff-Com: -0.284D-02 0.585D-02-0.199D-02-0.163D-01 0.629D-02-0.720D-01
|
|
Coeff-Com: 0.121D+00-0.299D+00 0.209D-01 0.124D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.283D-02 0.583D-02-0.198D-02-0.162D-01 0.627D-02-0.717D-01
|
|
Coeff: 0.120D+00-0.298D+00 0.208D-01 0.124D+01
|
|
Gap= 0.313 Goal= None Shift= 0.000
|
|
RMSDP=6.13D-05 MaxDP=8.17D-04 DE=-5.19D-06 OVMax= 4.31D-04
|
|
|
|
Cycle 11 Pass 1 IDiag 1:
|
|
E= -534.251125258515 Delta-E= -0.000004215929 Rises=F Damp=F
|
|
DIIS: error= 1.15D-04 at cycle 11 NSaved= 11.
|
|
NSaved=11 IEnMin=11 EnMin= -534.251125258515 IErMin=11 ErrMin= 1.15D-04
|
|
ErrMax= 1.15D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.36D-07 BMatP= 2.61D-06
|
|
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.15D-03
|
|
Coeff-Com: -0.805D-03 0.160D-02-0.341D-02 0.159D-02 0.655D-02-0.373D-01
|
|
Coeff-Com: 0.373D-01 0.266D-01 0.806D-01-0.543D+00 0.143D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.804D-03 0.159D-02-0.340D-02 0.158D-02 0.654D-02-0.373D-01
|
|
Coeff: 0.373D-01 0.266D-01 0.805D-01-0.542D+00 0.143D+01
|
|
Gap= 0.313 Goal= None Shift= 0.000
|
|
RMSDP=1.91D-05 MaxDP=2.67D-04 DE=-4.22D-06 OVMax= 1.38D-04
|
|
|
|
Cycle 12 Pass 1 IDiag 1:
|
|
E= -534.251125724192 Delta-E= -0.000000465678 Rises=F Damp=F
|
|
DIIS: error= 4.63D-05 at cycle 12 NSaved= 12.
|
|
NSaved=12 IEnMin=12 EnMin= -534.251125724192 IErMin=12 ErrMin= 4.63D-05
|
|
ErrMax= 4.63D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.28D-08 BMatP= 2.36D-07
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.345D-04-0.840D-04 0.457D-03-0.284D-03-0.136D-02-0.880D-02
|
|
Coeff-Com: 0.156D-01 0.521D-03 0.138D-01-0.497D-01-0.353D+00 0.138D+01
|
|
Coeff: 0.345D-04-0.840D-04 0.457D-03-0.284D-03-0.136D-02-0.880D-02
|
|
Coeff: 0.156D-01 0.521D-03 0.138D-01-0.497D-01-0.353D+00 0.138D+01
|
|
Gap= 0.313 Goal= None Shift= 0.000
|
|
RMSDP=1.60D-05 MaxDP=2.17D-04 DE=-4.66D-07 OVMax= 1.61D-04
|
|
|
|
Cycle 13 Pass 1 IDiag 1:
|
|
E= -534.251125842075 Delta-E= -0.000000117883 Rises=F Damp=F
|
|
DIIS: error= 1.75D-06 at cycle 13 NSaved= 13.
|
|
NSaved=13 IEnMin=13 EnMin= -534.251125842075 IErMin=13 ErrMin= 1.75D-06
|
|
ErrMax= 1.75D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-10 BMatP= 4.28D-08
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.204D-04 0.482D-04-0.141D-03-0.740D-04 0.390D-03 0.145D-02
|
|
Coeff-Com: -0.271D-02-0.261D-02 0.193D-02 0.154D-01 0.500D-01-0.213D+00
|
|
Coeff-Com: 0.115D+01
|
|
Coeff: -0.204D-04 0.482D-04-0.141D-03-0.740D-04 0.390D-03 0.145D-02
|
|
Coeff: -0.271D-02-0.261D-02 0.193D-02 0.154D-01 0.500D-01-0.213D+00
|
|
Coeff: 0.115D+01
|
|
Gap= 0.313 Goal= None Shift= 0.000
|
|
RMSDP=5.18D-07 MaxDP=6.50D-06 DE=-1.18D-07 OVMax= 7.08D-06
|
|
|
|
Cycle 14 Pass 1 IDiag 1:
|
|
E= -534.251125842156 Delta-E= -0.000000000080 Rises=F Damp=F
|
|
DIIS: error= 9.53D-07 at cycle 14 NSaved= 14.
|
|
NSaved=14 IEnMin=14 EnMin= -534.251125842156 IErMin=14 ErrMin= 9.53D-07
|
|
ErrMax= 9.53D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-11 BMatP= 1.38D-10
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.115D-05-0.187D-05-0.466D-05 0.224D-04 0.358D-04 0.116D-03
|
|
Coeff-Com: -0.338D-03-0.165D-03-0.529D-03 0.205D-02 0.116D-01-0.758D-01
|
|
Coeff-Com: 0.585D-02 0.106D+01
|
|
Coeff: 0.115D-05-0.187D-05-0.466D-05 0.224D-04 0.358D-04 0.116D-03
|
|
Coeff: -0.338D-03-0.165D-03-0.529D-03 0.205D-02 0.116D-01-0.758D-01
|
|
Coeff: 0.585D-02 0.106D+01
|
|
Gap= 0.313 Goal= None Shift= 0.000
|
|
RMSDP=3.57D-07 MaxDP=5.03D-06 DE=-8.03D-11 OVMax= 3.49D-06
|
|
|
|
Cycle 15 Pass 1 IDiag 1:
|
|
E= -534.251125842200 Delta-E= -0.000000000045 Rises=F Damp=F
|
|
DIIS: error= 1.46D-07 at cycle 15 NSaved= 15.
|
|
NSaved=15 IEnMin=15 EnMin= -534.251125842200 IErMin=15 ErrMin= 1.46D-07
|
|
ErrMax= 1.46D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.03D-13 BMatP= 1.85D-11
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.747D-06-0.166D-05 0.329D-05 0.215D-05-0.140D-04-0.105D-03
|
|
Coeff-Com: 0.152D-03 0.125D-03 0.845D-04-0.963D-03-0.208D-02 0.151D-01
|
|
Coeff-Com: -0.424D-01-0.159D+00 0.119D+01
|
|
Coeff: 0.747D-06-0.166D-05 0.329D-05 0.215D-05-0.140D-04-0.105D-03
|
|
Coeff: 0.152D-03 0.125D-03 0.845D-04-0.963D-03-0.208D-02 0.151D-01
|
|
Coeff: -0.424D-01-0.159D+00 0.119D+01
|
|
Gap= 0.313 Goal= None Shift= 0.000
|
|
RMSDP=6.30D-08 MaxDP=7.43D-07 DE=-4.46D-11 OVMax= 6.85D-07
|
|
|
|
Cycle 16 Pass 1 IDiag 1:
|
|
E= -534.251125842201 Delta-E= -0.000000000001 Rises=F Damp=F
|
|
DIIS: error= 1.46D-08 at cycle 16 NSaved= 16.
|
|
NSaved=16 IEnMin=16 EnMin= -534.251125842201 IErMin=16 ErrMin= 1.46D-08
|
|
ErrMax= 1.46D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.53D-15 BMatP= 7.03D-13
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-2.09D-15
|
|
Inversion failed. Reducing to 15 matrices.
|
|
Coeff-Com: 0.358D-07-0.233D-06-0.275D-05 0.646D-07 0.169D-04-0.117D-04
|
|
Coeff-Com: -0.385D-04 0.624D-04 0.626D-04-0.142D-03 0.101D-02 0.468D-02
|
|
Coeff-Com: -0.156D-01-0.111D+00 0.112D+01
|
|
Coeff: 0.358D-07-0.233D-06-0.275D-05 0.646D-07 0.169D-04-0.117D-04
|
|
Coeff: -0.385D-04 0.624D-04 0.626D-04-0.142D-03 0.101D-02 0.468D-02
|
|
Coeff: -0.156D-01-0.111D+00 0.112D+01
|
|
Gap= 0.313 Goal= None Shift= 0.000
|
|
RMSDP=9.85D-09 MaxDP=1.55D-07 DE=-6.82D-13 OVMax= 5.28D-08
|
|
|
|
SCF Done: E(ROHF) = -534.251125842 A.U. after 16 cycles
|
|
NFock= 16 Conv=0.98D-08 -V/T= 1.9997
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 5.344313237066D+02 PE=-1.362187797608D+03 EE= 2.483170727246D+02
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 0.7500, after 0.7500
|
|
Leave Link 502 at Mon Mar 25 23:54:13 2019, MaxMem= 33554432 cpu: 0.3
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
|
Windowed orbitals will be sorted by symmetry type.
|
|
GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 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 2.81D-04
|
|
Largest core mixing into a valence orbital is 1.59D-04
|
|
Largest valence mixing into a core orbital is 2.84D-04
|
|
Largest core mixing into a valence orbital is 1.57D-04
|
|
Range of M.O.s used for correlation: 7 32
|
|
NBasis= 32 NAE= 13 NBE= 12 NFC= 6 NFV= 0
|
|
NROrb= 26 NOA= 7 NOB= 6 NVA= 19 NVB= 20
|
|
Singles contribution to E2= -0.3613427082D-02
|
|
Leave Link 801 at Mon Mar 25 23:54:13 2019, MaxMem= 33554432 cpu: 0.3
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
|
Semi-Direct transformation.
|
|
ModeAB= 2 MOrb= 7 LenV= 33357810
|
|
LASXX= 12179 LTotXX= 12179 LenRXX= 12179
|
|
LTotAB= 15045 MaxLAS= 108290 LenRXY= 108290
|
|
NonZer= 116480 LenScr= 720896 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 841365
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=1 Pass 1: I= 1 to 7.
|
|
(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= 6 LenV= 33357810
|
|
LASXX= 10883 LTotXX= 10883 LenRXX= 92820
|
|
LTotAB= 7184 MaxLAS= 92820 LenRXY= 7184
|
|
NonZer= 99840 LenScr= 720896 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 820900
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=2 Pass 1: I= 1 to 6.
|
|
(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 = 0.1220271984D-01 E2= -0.4160608893D-01
|
|
alpha-beta T2 = 0.6603624823D-01 E2= -0.2096434004D+00
|
|
beta-beta T2 = 0.1196051304D-01 E2= -0.3369839729D-01
|
|
ANorm= 0.1044899912D+01
|
|
E2 = -0.2885613137D+00 EUMP2 = -0.53453968715588D+03
|
|
(S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00
|
|
E(PUHF)= -0.53425112584D+03 E(PMP2)= -0.53453968716D+03
|
|
Leave Link 804 at Mon Mar 25 23:54:14 2019, MaxMem= 33554432 cpu: 0.4
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
|
CIDS: MDV= 33554432.
|
|
Frozen-core window: NFC= 6 NFV= 0.
|
|
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
|
Using original routines for 1st iteration, S=T.
|
|
Using DD4UQ or CC4UQ for 2nd and later iterations.
|
|
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=963130.
|
|
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= 528 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= 120
|
|
NAB= 42 NAA= 21 NBB= 15.
|
|
DD1Dir will call FoFMem 1 times, MxPair= 120
|
|
NAB= 42 NAA= 21 NBB= 15.
|
|
MP4(R+Q)= 0.23222555D-01
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 5.7510915D-02 conv= 1.00D-05.
|
|
RLE energy= -0.2834206738
|
|
E3= -0.18007718D-01 EROMP3= -0.53455769487D+03
|
|
E4(SDQ)= -0.56101922D-02 ROMP4(SDQ)= -0.53456330507D+03
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.28332509 E(Corr)= -534.53445094
|
|
NORM(A)= 0.10429616D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 120
|
|
NAB= 42 NAA= 21 NBB= 15.
|
|
Norm of the A-vectors is 3.5449917D-01 conv= 1.00D-05.
|
|
RLE energy= -0.2870293512
|
|
DE(Corr)= -0.30104105 E(CORR)= -534.55216689 Delta=-1.77D-02
|
|
NORM(A)= 0.10441872D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 120
|
|
NAB= 42 NAA= 21 NBB= 15.
|
|
Norm of the A-vectors is 2.9534834D-01 conv= 1.00D-05.
|
|
RLE energy= -0.2978118990
|
|
DE(Corr)= -0.30283188 E(CORR)= -534.55395772 Delta=-1.79D-03
|
|
NORM(A)= 0.10494910D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 120
|
|
NAB= 42 NAA= 21 NBB= 15.
|
|
Norm of the A-vectors is 1.8672491D-01 conv= 1.00D-05.
|
|
RLE energy= -0.4276955355
|
|
DE(Corr)= -0.30651163 E(CORR)= -534.55763747 Delta=-3.68D-03
|
|
NORM(A)= 0.13209811D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 120
|
|
NAB= 42 NAA= 21 NBB= 15.
|
|
Norm of the A-vectors is 1.3144855D+00 conv= 1.00D-05.
|
|
RLE energy= -0.3408835237
|
|
DE(Corr)= -0.35749057 E(CORR)= -534.60861641 Delta=-5.10D-02
|
|
NORM(A)= 0.11130001D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 120
|
|
NAB= 42 NAA= 21 NBB= 15.
|
|
Norm of the A-vectors is 3.3358145D-01 conv= 1.00D-05.
|
|
RLE energy= -0.3141170479
|
|
DE(Corr)= -0.32619629 E(CORR)= -534.57732214 Delta= 3.13D-02
|
|
NORM(A)= 0.10708714D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 120
|
|
NAB= 42 NAA= 21 NBB= 15.
|
|
Norm of the A-vectors is 1.7637593D-02 conv= 1.00D-05.
|
|
RLE energy= -0.3151593136
|
|
DE(Corr)= -0.31479136 E(CORR)= -534.56591720 Delta= 1.14D-02
|
|
NORM(A)= 0.10739640D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 120
|
|
NAB= 42 NAA= 21 NBB= 15.
|
|
Norm of the A-vectors is 5.8033253D-03 conv= 1.00D-05.
|
|
RLE energy= -0.3153817018
|
|
DE(Corr)= -0.31523645 E(CORR)= -534.56636229 Delta=-4.45D-04
|
|
NORM(A)= 0.10750178D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 120
|
|
NAB= 42 NAA= 21 NBB= 15.
|
|
Norm of the A-vectors is 2.5637718D-03 conv= 1.00D-05.
|
|
RLE energy= -0.3153362637
|
|
DE(Corr)= -0.31536607 E(CORR)= -534.56649192 Delta=-1.30D-04
|
|
NORM(A)= 0.10748801D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 120
|
|
NAB= 42 NAA= 21 NBB= 15.
|
|
Norm of the A-vectors is 1.2232164D-03 conv= 1.00D-05.
|
|
RLE energy= -0.3153181069
|
|
DE(Corr)= -0.31532993 E(CORR)= -534.56645577 Delta= 3.61D-05
|
|
NORM(A)= 0.10748408D+01
|
|
Iteration Nr. 11
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 120
|
|
NAB= 42 NAA= 21 NBB= 15.
|
|
Norm of the A-vectors is 3.8842300D-04 conv= 1.00D-05.
|
|
RLE energy= -0.3153153476
|
|
DE(Corr)= -0.31531957 E(CORR)= -534.56644542 Delta= 1.04D-05
|
|
NORM(A)= 0.10748140D+01
|
|
Iteration Nr. 12
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 120
|
|
NAB= 42 NAA= 21 NBB= 15.
|
|
Norm of the A-vectors is 1.3797177D-04 conv= 1.00D-05.
|
|
RLE energy= -0.3153177149
|
|
DE(Corr)= -0.31531638 E(CORR)= -534.56644223 Delta= 3.19D-06
|
|
NORM(A)= 0.10748175D+01
|
|
Iteration Nr. 13
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 120
|
|
NAB= 42 NAA= 21 NBB= 15.
|
|
Norm of the A-vectors is 5.7651571D-05 conv= 1.00D-05.
|
|
RLE energy= -0.3153169546
|
|
DE(Corr)= -0.31531690 E(CORR)= -534.56644274 Delta=-5.13D-07
|
|
NORM(A)= 0.10748201D+01
|
|
Iteration Nr. 14
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 120
|
|
NAB= 42 NAA= 21 NBB= 15.
|
|
Norm of the A-vectors is 2.4115134D-05 conv= 1.00D-05.
|
|
RLE energy= -0.3153175064
|
|
DE(Corr)= -0.31531735 E(CORR)= -534.56644319 Delta=-4.54D-07
|
|
NORM(A)= 0.10748206D+01
|
|
Iteration Nr. 15
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 120
|
|
NAB= 42 NAA= 21 NBB= 15.
|
|
Norm of the A-vectors is 1.1009670D-05 conv= 1.00D-05.
|
|
RLE energy= -0.3153171577
|
|
DE(Corr)= -0.31531725 E(CORR)= -534.56644309 Delta= 1.05D-07
|
|
NORM(A)= 0.10748203D+01
|
|
Iteration Nr. 16
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 120
|
|
NAB= 42 NAA= 21 NBB= 15.
|
|
Norm of the A-vectors is 3.2885636D-06 conv= 1.00D-05.
|
|
RLE energy= -0.3153171902
|
|
DE(Corr)= -0.31531723 E(CORR)= -534.56644307 Delta= 1.85D-08
|
|
NORM(A)= 0.10748200D+01
|
|
CI/CC converged in 16 iterations to DelEn= 1.85D-08 Conv= 1.00D-07 ErrA1= 3.29D-06 Conv= 1.00D-05
|
|
Dominant configurations:
|
|
***********************
|
|
Spin Case I J A B Value
|
|
BB 11 13 0.187557D+00
|
|
Largest amplitude= 1.88D-01
|
|
Time for triples= 6.69 seconds.
|
|
T4(CCSD)= -0.92536857D-02
|
|
T5(CCSD)= 0.15894321D-02
|
|
CCSD(T)= -0.53457410732D+03
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Mon Mar 25 23:54:40 2019, MaxMem= 33554432 cpu: 11.5
|
|
(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 (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (?A) (SG)
|
|
(?A) (?A) (?A)
|
|
Virtual (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA)
|
|
(SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI)
|
|
(SG)
|
|
Unable to determine electronic state: an orbital has unidentified symmetry.
|
|
Alpha occ. eigenvalues -- -104.90604 -20.69870 -10.63094 -8.09912 -8.09582
|
|
Alpha occ. eigenvalues -- -8.09293 -1.46958 -1.06352 -0.72716 -0.66135
|
|
Alpha occ. eigenvalues -- -0.65262 -0.47991 -0.45529
|
|
Alpha virt. eigenvalues -- 0.13616 0.69619 0.71681 0.72444 0.78175
|
|
Alpha virt. eigenvalues -- 0.88559 0.90825 0.92895 0.92895 1.07944
|
|
Alpha virt. eigenvalues -- 1.19011 1.23528 1.37252 1.84737 2.81910
|
|
Alpha virt. eigenvalues -- 2.82062 2.90506 2.96230 3.38669
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
O O O O O
|
|
Eigenvalues -- -104.90604 -20.69870 -10.63094 -8.09912 -8.09582
|
|
1 1 Cl 1S 1.00143 -0.00001 -0.27927 -0.00205 0.00000
|
|
2 2S -0.00499 -0.00015 1.03639 0.00753 0.00000
|
|
3 3S 0.00077 -0.00031 0.03454 -0.00101 0.00000
|
|
4 4S -0.00044 0.00178 -0.00939 0.00024 0.00000
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.99974
|
|
7 5PZ -0.00006 0.00004 -0.00674 0.99888 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00040
|
|
10 6PZ 0.00001 -0.00035 -0.00129 0.00305 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00143
|
|
13 7PZ 0.00003 -0.00120 0.00061 0.00056 0.00000
|
|
14 8D 0 0.00000 0.00026 0.00047 -0.00060 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 -0.00038
|
|
17 8D+2 0.00000 -0.00001 -0.00002 0.00003 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 2 O 1S 0.00000 0.99730 -0.00002 0.00016 0.00000
|
|
20 2S -0.00001 0.01484 0.00012 -0.00036 0.00000
|
|
21 3S 0.00006 -0.00460 0.00052 0.00017 0.00000
|
|
22 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 4PY 0.00000 0.00000 0.00000 0.00000 0.00005
|
|
24 4PZ -0.00001 0.00148 0.00009 -0.00051 0.00000
|
|
25 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 5PY 0.00000 0.00000 0.00000 0.00000 -0.00022
|
|
27 5PZ 0.00000 -0.00166 -0.00047 0.00003 0.00000
|
|
28 6D 0 -0.00003 -0.00024 -0.00070 -0.00021 0.00000
|
|
29 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 6D-1 0.00000 0.00000 0.00000 0.00000 0.00007
|
|
31 6D+2 0.00000 0.00028 -0.00001 0.00000 0.00000
|
|
32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
O O O O O
|
|
Eigenvalues -- -8.09293 -1.46958 -1.06352 -0.72716 -0.66135
|
|
1 1 Cl 1S 0.00000 0.04083 0.07216 0.00000 -0.01493
|
|
2 2S 0.00000 -0.14268 -0.25688 0.00000 0.06663
|
|
3 3S 0.00000 0.24684 0.44699 0.00000 -0.07563
|
|
4 4S 0.00000 0.18653 0.48879 0.00000 -0.25136
|
|
5 5PX 0.99986 0.00000 0.00000 -0.14555 0.00000
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 0.06242 -0.03238 0.00000 0.18713
|
|
8 6PX 0.00000 0.00000 0.00000 0.35006 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 -0.12939 0.06970 0.00000 -0.44806
|
|
11 7PX 0.00155 0.00000 0.00000 0.21535 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 -0.01499 0.03244 0.00000 -0.18087
|
|
14 8D 0 0.00000 0.04562 -0.00942 0.00000 0.07363
|
|
15 8D+1 -0.00039 0.00000 0.00000 -0.04478 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 -0.00134 -0.00057 0.00000 -0.00119
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 2 O 1S 0.00000 -0.18528 0.12283 0.00000 0.05102
|
|
20 2S 0.00000 0.40246 -0.27297 0.00000 -0.11710
|
|
21 3S 0.00000 0.42016 -0.36232 0.00000 -0.19106
|
|
22 4PX 0.00014 0.00000 0.00000 0.53853 0.00000
|
|
23 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 4PZ 0.00000 0.10675 0.11966 0.00000 0.45833
|
|
25 5PX -0.00019 0.00000 0.00000 0.36267 0.00000
|
|
26 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 5PZ 0.00000 0.05487 0.05117 0.00000 0.31882
|
|
28 6D 0 0.00000 0.01755 0.00933 0.00000 0.02823
|
|
29 6D+1 0.00009 0.00000 0.00000 0.02298 0.00000
|
|
30 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 6D+2 0.00000 0.00092 -0.00085 0.00000 -0.00009
|
|
32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
O O O V V
|
|
Eigenvalues -- -0.65262 -0.47991 -0.45529 0.13616 0.69619
|
|
1 1 Cl 1S 0.00000 0.00000 0.00000 -0.01982 0.01793
|
|
2 2S 0.00000 0.00000 0.00000 0.09975 0.06433
|
|
3 3S 0.00000 0.00000 0.00000 -0.09287 0.31414
|
|
4 4S 0.00000 0.00000 0.00000 -0.53239 -0.54260
|
|
5 5PX 0.00000 -0.23337 0.00000 0.00000 0.00000
|
|
6 5PY -0.25863 0.00000 0.08822 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000 -0.16467 0.30130
|
|
8 6PX 0.00000 0.58339 0.00000 0.00000 0.00000
|
|
9 6PY 0.63304 0.00000 -0.22755 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 0.38974 -1.17581
|
|
11 7PX 0.00000 0.44169 0.00000 0.00000 0.00000
|
|
12 7PY 0.44892 0.00000 -0.20421 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 0.92177 1.40499
|
|
14 8D 0 0.00000 0.00000 0.00000 0.13297 0.02425
|
|
15 8D+1 0.00000 0.03183 0.00000 0.00000 0.00000
|
|
16 8D-1 -0.02800 0.00000 -0.04132 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00301 0.00253
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 2 O 1S 0.00000 0.00000 0.00000 -0.06648 -0.00402
|
|
20 2S 0.00000 0.00000 0.00000 0.11022 -0.07918
|
|
21 3S 0.00000 0.00000 0.00000 0.62628 0.62525
|
|
22 4PX 0.00000 -0.40145 0.00000 0.00000 0.00000
|
|
23 4PY 0.14919 0.00000 0.67827 0.00000 0.00000
|
|
24 4PZ 0.00000 0.00000 0.00000 0.39260 -0.28902
|
|
25 5PX 0.00000 -0.32759 0.00000 0.00000 0.00000
|
|
26 5PY 0.08863 0.00000 0.45424 0.00000 0.00000
|
|
27 5PZ 0.00000 0.00000 0.00000 0.59305 0.20332
|
|
28 6D 0 0.00000 0.00000 0.00000 0.00343 0.07070
|
|
29 6D+1 0.00000 -0.00188 0.00000 0.00000 0.00000
|
|
30 6D-1 0.01839 0.00000 0.01525 0.00000 0.00000
|
|
31 6D+2 0.00000 0.00000 0.00000 -0.00133 0.00073
|
|
32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
V V V V V
|
|
Eigenvalues -- 0.71681 0.72444 0.78175 0.88559 0.90825
|
|
1 1 Cl 1S 0.00000 0.00000 -0.11274 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 -0.23631 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 -1.75950 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 1.89145 0.00000 0.00000
|
|
5 5PX 0.00000 0.29031 0.00000 0.00000 -0.04765
|
|
6 5PY 0.29074 0.00000 0.00000 -0.05783 0.00000
|
|
7 5PZ 0.00000 0.00000 0.05447 0.00000 0.00000
|
|
8 6PX 0.00000 -1.17217 0.00000 0.00000 0.19219
|
|
9 6PY -1.17173 0.00000 0.00000 0.22146 0.00000
|
|
10 6PZ 0.00000 0.00000 -0.20228 0.00000 0.00000
|
|
11 7PX 0.00000 1.22537 0.00000 0.00000 -0.15056
|
|
12 7PY 1.22072 0.00000 0.00000 -0.14585 0.00000
|
|
13 7PZ 0.00000 0.00000 0.07162 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00000 -0.25498 0.00000 0.00000
|
|
15 8D+1 0.00000 0.16232 0.00000 0.00000 0.87823
|
|
16 8D-1 0.17287 0.00000 0.00000 0.87404 0.00000
|
|
17 8D+2 0.00000 0.00000 -0.01059 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 2 O 1S 0.00000 0.00000 0.01080 0.00000 0.00000
|
|
20 2S 0.00000 0.00000 -0.09291 0.00000 0.00000
|
|
21 3S 0.00000 0.00000 -0.11548 0.00000 0.00000
|
|
22 4PX 0.00000 -0.03496 0.00000 0.00000 0.43424
|
|
23 4PY -0.03380 0.00000 0.00000 0.42699 0.00000
|
|
24 4PZ 0.00000 0.00000 0.04395 0.00000 0.00000
|
|
25 5PX 0.00000 -0.11424 0.00000 0.00000 -0.23810
|
|
26 5PY -0.11139 0.00000 0.00000 -0.25426 0.00000
|
|
27 5PZ 0.00000 0.00000 -0.07384 0.00000 0.00000
|
|
28 6D 0 0.00000 0.00000 -0.04566 0.00000 0.00000
|
|
29 6D+1 0.00000 -0.02330 0.00000 0.00000 -0.06694
|
|
30 6D-1 -0.02454 0.00000 0.00000 -0.06716 0.00000
|
|
31 6D+2 0.00000 0.00000 -0.00052 0.00000 0.00000
|
|
32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
V V V V V
|
|
Eigenvalues -- 0.92895 0.92895 1.07944 1.19011 1.23528
|
|
1 1 Cl 1S 0.00000 -0.00128 0.01877 0.00000 0.00000
|
|
2 2S 0.00000 -0.00418 0.10024 0.00000 0.00000
|
|
3 3S 0.00000 -0.02216 0.37361 0.00000 0.00000
|
|
4 4S 0.00000 0.03276 -1.02728 0.00000 0.00000
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 -0.02373
|
|
6 5PY 0.00000 0.00000 0.00000 -0.02156 0.00000
|
|
7 5PZ 0.00000 0.00084 -0.03483 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.11970
|
|
9 6PY 0.00000 0.00000 0.00000 0.11649 0.00000
|
|
10 6PZ 0.00000 -0.00256 0.19666 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 -0.39313
|
|
12 7PY 0.00000 0.00000 0.00000 -0.40678 0.00000
|
|
13 7PZ 0.00000 -0.01057 0.48142 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00297 -0.74566 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.47209
|
|
16 8D-1 0.00000 0.00000 0.00000 0.47617 0.00000
|
|
17 8D+2 0.00000 0.99915 0.00719 0.00000 0.00000
|
|
18 8D-2 0.99924 0.00000 0.00000 0.00000 0.00000
|
|
19 2 O 1S 0.00000 0.00078 -0.08241 0.00000 0.00000
|
|
20 2S 0.00000 -0.00219 0.50390 0.00000 0.00000
|
|
21 3S 0.00000 -0.00971 0.21154 0.00000 0.00000
|
|
22 4PX 0.00000 0.00000 0.00000 0.00000 -0.84523
|
|
23 4PY 0.00000 0.00000 0.00000 -0.83046 0.00000
|
|
24 4PZ 0.00000 0.00424 -0.46998 0.00000 0.00000
|
|
25 5PX 0.00000 0.00000 0.00000 0.00000 1.15421
|
|
26 5PY 0.00000 0.00000 0.00000 1.16167 0.00000
|
|
27 5PZ 0.00000 -0.01276 1.24768 0.00000 0.00000
|
|
28 6D 0 0.00000 -0.00016 -0.04077 0.00000 0.00000
|
|
29 6D+1 0.00000 0.00000 0.00000 0.00000 -0.07363
|
|
30 6D-1 0.00000 0.00000 0.00000 -0.07398 0.00000
|
|
31 6D+2 0.00000 0.02270 -0.00351 0.00000 0.00000
|
|
32 6D-2 0.02267 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
V V V V V
|
|
Eigenvalues -- 1.37252 1.84737 2.81910 2.82062 2.90506
|
|
1 1 Cl 1S 0.03026 0.02598 -0.00004 0.00000 0.00000
|
|
2 2S 0.11113 0.18973 0.00409 0.00000 0.00000
|
|
3 3S 0.55495 0.58755 0.00508 0.00000 0.00000
|
|
4 4S -0.51218 -1.65738 -0.03253 0.00000 0.00000
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.01404
|
|
7 5PZ 0.03560 -0.03123 -0.00386 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 -0.02244
|
|
10 6PZ -0.27913 0.18319 0.01560 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 -0.11391
|
|
13 7PZ 0.41014 1.03429 0.01830 0.00000 0.00000
|
|
14 8D 0 -0.71076 -0.48374 -0.01957 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 0.25617
|
|
17 8D+2 0.00016 0.00147 -0.04486 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 -0.04489 0.00000
|
|
19 2 O 1S -0.02930 0.00646 -0.00109 0.00000 0.00000
|
|
20 2S 0.09918 -1.70711 -0.02176 0.00000 0.00000
|
|
21 3S 0.29740 2.72446 0.04520 0.00000 0.00000
|
|
22 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 4PY 0.00000 0.00000 0.00000 0.00000 -0.06828
|
|
24 4PZ 0.82755 -0.16725 -0.00388 0.00000 0.00000
|
|
25 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 5PY 0.00000 0.00000 0.00000 0.00000 0.14019
|
|
27 5PZ -0.59741 1.10690 0.03089 0.00000 0.00000
|
|
28 6D 0 0.02838 -0.19520 0.02726 0.00000 0.00000
|
|
29 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 6D-1 0.00000 0.00000 0.00000 0.00000 1.00931
|
|
31 6D+2 -0.00083 -0.00394 0.99962 0.00000 0.00000
|
|
32 6D-2 0.00000 0.00000 0.00000 0.99999 0.00000
|
|
31 32
|
|
V V
|
|
Eigenvalues -- 2.96230 3.38669
|
|
1 1 Cl 1S 0.00000 -0.00709
|
|
2 2S 0.00000 0.11037
|
|
3 3S 0.00000 0.06142
|
|
4 4S 0.00000 -0.83734
|
|
5 5PX 0.01369 0.00000
|
|
6 5PY 0.00000 0.00000
|
|
7 5PZ 0.00000 -0.11920
|
|
8 6PX -0.02159 0.00000
|
|
9 6PY 0.00000 0.00000
|
|
10 6PZ 0.00000 0.49030
|
|
11 7PX -0.11342 0.00000
|
|
12 7PY 0.00000 0.00000
|
|
13 7PZ 0.00000 0.44262
|
|
14 8D 0 0.00000 -0.54396
|
|
15 8D+1 0.25526 0.00000
|
|
16 8D-1 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00126
|
|
18 8D-2 0.00000 0.00000
|
|
19 2 O 1S 0.00000 -0.02705
|
|
20 2S 0.00000 -0.62373
|
|
21 3S 0.00000 1.27406
|
|
22 4PX -0.06870 0.00000
|
|
23 4PY 0.00000 0.00000
|
|
24 4PZ 0.00000 -0.11194
|
|
25 5PX 0.14004 0.00000
|
|
26 5PY 0.00000 0.00000
|
|
27 5PZ 0.00000 0.82225
|
|
28 6D 0 0.00000 1.06839
|
|
29 6D+1 1.00940 0.00000
|
|
30 6D-1 0.00000 0.00000
|
|
31 6D+2 0.00000 -0.02640
|
|
32 6D-2 0.00000 0.00000
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 Cl 1S 1.08795
|
|
2 2S -0.31981 1.16497
|
|
3 3S 0.03459 -0.11929 0.26765
|
|
4 4S 0.04883 -0.17865 0.28321 0.33698
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 1.07538
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ -0.00281 0.01242 -0.01446 -0.05092 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 -0.18710
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00680 -0.03061 0.03306 0.12257 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 -0.13287
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00429 -0.01761 0.02450 0.05852 0.00000
|
|
14 8D 0 -0.00004 0.00130 0.00150 -0.01461 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00130
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 -0.00007 0.00023 -0.00050 -0.00023 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 2 O 1S 0.00053 -0.00189 0.00500 0.01443 0.00000
|
|
20 2S -0.00156 0.00501 -0.01382 -0.02890 0.00000
|
|
21 3S -0.00622 0.02093 -0.04377 -0.05071 0.00000
|
|
22 4PX 0.00000 0.00000 0.00000 0.00000 0.01544
|
|
23 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 4PZ 0.00612 -0.01534 0.04517 -0.03681 0.00000
|
|
25 5PX 0.00000 0.00000 0.00000 0.00000 0.02347
|
|
26 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 5PZ 0.00131 -0.00022 0.01229 -0.04489 0.00000
|
|
28 6D 0 0.00113 -0.00375 0.00634 0.00074 0.00000
|
|
29 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00282
|
|
30 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 6D+2 -0.00002 0.00007 -0.00014 -0.00022 0.00000
|
|
32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 5PY 1.07415
|
|
7 5PZ 0.00000 1.03777
|
|
8 6PX 0.00000 0.00000 0.46288
|
|
9 6PY -0.18340 0.00000 0.00000 0.45252
|
|
10 6PZ 0.00000 -0.09113 0.00000 0.00000 0.22237
|
|
11 7PX 0.00000 0.00000 0.33306 0.00000 0.00000
|
|
12 7PY -0.13269 0.00000 0.00000 0.33065 0.00000
|
|
13 7PZ 0.00000 -0.03528 0.00000 0.00000 0.08524
|
|
14 8D 0 0.00000 0.01633 0.00000 0.00000 -0.03955
|
|
15 8D+1 0.00000 0.00000 0.00289 0.00000 0.00000
|
|
16 8D-1 0.00322 0.00000 0.00000 -0.00832 0.00000
|
|
17 8D+2 0.00000 -0.00026 0.00000 0.00000 0.00067
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 2 O 1S 0.00000 -0.00580 0.00000 0.00000 0.00932
|
|
20 2S 0.00000 0.01169 0.00000 0.00000 -0.01864
|
|
21 3S 0.00000 0.00237 0.00000 0.00000 0.00599
|
|
22 4PX 0.00000 0.00000 -0.04568 0.00000 0.00000
|
|
23 4PY 0.02130 0.00000 0.00000 -0.05990 0.00000
|
|
24 4PZ 0.00000 0.08805 0.00000 0.00000 -0.21084
|
|
25 5PX 0.00000 0.00000 -0.06416 0.00000 0.00000
|
|
26 5PY 0.01693 0.00000 0.00000 -0.04726 0.00000
|
|
27 5PZ 0.00000 0.06146 0.00000 0.00000 -0.14638
|
|
28 6D 0 0.00000 0.00587 0.00000 0.00000 -0.01427
|
|
29 6D+1 0.00000 0.00000 0.00695 0.00000 0.00000
|
|
30 6D-1 -0.00334 0.00000 0.00000 0.00817 0.00000
|
|
31 6D+2 0.00000 0.00007 0.00000 0.00000 -0.00014
|
|
32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 7PX 0.24147
|
|
12 7PY 0.00000 0.24323
|
|
13 7PZ 0.00000 0.00000 0.03399
|
|
14 8D 0 0.00000 0.00000 -0.01431 0.00759
|
|
15 8D+1 0.00441 0.00000 0.00000 0.00000 0.00302
|
|
16 8D-1 0.00000 -0.00413 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00022 -0.00014 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 2 O 1S 0.00000 0.00000 -0.00366 -0.00559 0.00000
|
|
20 2S 0.00000 0.00000 0.00627 0.01231 0.00000
|
|
21 3S 0.00000 0.00000 0.01651 0.00851 0.00000
|
|
22 4PX -0.06135 0.00000 0.00000 0.00000 -0.03689
|
|
23 4PY 0.00000 -0.07154 0.00000 0.00000 0.00000
|
|
24 4PZ 0.00000 0.00000 -0.08062 0.03749 0.00000
|
|
25 5PX -0.06659 0.00000 0.00000 0.00000 -0.02667
|
|
26 5PY 0.00000 -0.05297 0.00000 0.00000 0.00000
|
|
27 5PZ 0.00000 0.00000 -0.05683 0.02550 0.00000
|
|
28 6D 0 0.00000 0.00000 -0.00507 0.00279 0.00000
|
|
29 6D+1 0.00412 0.00000 0.00000 0.00000 -0.00109
|
|
30 6D-1 0.00000 0.00514 0.00000 0.00000 0.00000
|
|
31 6D+2 0.00000 0.00000 -0.00002 0.00004 0.00000
|
|
32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
16 8D-1 0.00249
|
|
17 8D+2 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000
|
|
19 2 O 1S 0.00000 0.00011 0.00000 1.04663
|
|
20 2S 0.00000 -0.00025 0.00000 -0.09927 0.25042
|
|
21 3S 0.00000 -0.00013 0.00000 -0.13669 0.29030
|
|
22 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 4PY -0.03221 0.00000 0.00000 0.00000 0.00000
|
|
24 4PZ 0.00000 -0.00076 0.00000 0.01978 -0.04335
|
|
25 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 5PY -0.02125 0.00000 0.00000 0.00000 0.00000
|
|
27 5PZ 0.00000 -0.00048 0.00000 0.01073 -0.02924
|
|
28 6D 0 0.00000 -0.00006 0.00000 -0.00091 0.00121
|
|
29 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 6D-1 -0.00115 0.00000 0.00000 0.00000 0.00000
|
|
31 6D+2 0.00000 0.00000 0.00000 -0.00001 0.00062
|
|
32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
21 3S 0.34433
|
|
22 4PX 0.00000 0.45117
|
|
23 4PY 0.00000 0.00000 0.48231
|
|
24 4PZ -0.08608 0.00000 0.00000 0.23579
|
|
25 5PX 0.00000 0.32682 0.00000 0.00000 0.23884
|
|
26 5PY 0.00000 0.00000 0.32132 0.00000 0.00000
|
|
27 5PZ -0.05639 0.00000 0.00000 0.15810 0.00000
|
|
28 6D 0 -0.00140 0.00000 0.00000 0.01593 0.00000
|
|
29 6D+1 0.00000 0.01313 0.00000 0.00000 0.00895
|
|
30 6D-1 0.00000 0.00000 0.01309 0.00000 0.00000
|
|
31 6D+2 0.00071 0.00000 0.00000 -0.00005 0.00000
|
|
32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
26 5PY 0.21419
|
|
27 5PZ 0.00000 0.10728
|
|
28 6D 0 0.00000 0.01044 0.00119
|
|
29 6D+1 0.00000 0.00000 0.00000 0.00053
|
|
30 6D-1 0.00856 0.00000 0.00000 0.00000 0.00057
|
|
31 6D+2 0.00000 -0.00002 0.00001 0.00000 0.00000
|
|
32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 32
|
|
31 6D+2 0.00000
|
|
32 6D-2 0.00000 0.00000
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 Cl 1S 1.08795
|
|
2 2S -0.31981 1.16497
|
|
3 3S 0.03459 -0.11929 0.26765
|
|
4 4S 0.04883 -0.17865 0.28321 0.33698
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 1.07538
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ -0.00281 0.01242 -0.01446 -0.05092 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 -0.18710
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00680 -0.03061 0.03306 0.12257 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 -0.13287
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00429 -0.01761 0.02450 0.05852 0.00000
|
|
14 8D 0 -0.00004 0.00130 0.00150 -0.01461 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00130
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 -0.00007 0.00023 -0.00050 -0.00023 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 2 O 1S 0.00053 -0.00189 0.00500 0.01443 0.00000
|
|
20 2S -0.00156 0.00501 -0.01382 -0.02890 0.00000
|
|
21 3S -0.00622 0.02093 -0.04377 -0.05071 0.00000
|
|
22 4PX 0.00000 0.00000 0.00000 0.00000 0.01544
|
|
23 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 4PZ 0.00612 -0.01534 0.04517 -0.03681 0.00000
|
|
25 5PX 0.00000 0.00000 0.00000 0.00000 0.02347
|
|
26 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 5PZ 0.00131 -0.00022 0.01229 -0.04489 0.00000
|
|
28 6D 0 0.00113 -0.00375 0.00634 0.00074 0.00000
|
|
29 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00282
|
|
30 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 6D+2 -0.00002 0.00007 -0.00014 -0.00022 0.00000
|
|
32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 5PY 1.06636
|
|
7 5PZ 0.00000 1.03777
|
|
8 6PX 0.00000 0.00000 0.46288
|
|
9 6PY -0.16332 0.00000 0.00000 0.40075
|
|
10 6PZ 0.00000 -0.09113 0.00000 0.00000 0.22237
|
|
11 7PX 0.00000 0.00000 0.33306 0.00000 0.00000
|
|
12 7PY -0.11467 0.00000 0.00000 0.28419 0.00000
|
|
13 7PZ 0.00000 -0.03528 0.00000 0.00000 0.08524
|
|
14 8D 0 0.00000 0.01633 0.00000 0.00000 -0.03955
|
|
15 8D+1 0.00000 0.00000 0.00289 0.00000 0.00000
|
|
16 8D-1 0.00687 0.00000 0.00000 -0.01773 0.00000
|
|
17 8D+2 0.00000 -0.00026 0.00000 0.00000 0.00067
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 2 O 1S 0.00000 -0.00580 0.00000 0.00000 0.00932
|
|
20 2S 0.00000 0.01169 0.00000 0.00000 -0.01864
|
|
21 3S 0.00000 0.00237 0.00000 0.00000 0.00599
|
|
22 4PX 0.00000 0.00000 -0.04568 0.00000 0.00000
|
|
23 4PY -0.03854 0.00000 0.00000 0.09444 0.00000
|
|
24 4PZ 0.00000 0.08805 0.00000 0.00000 -0.21084
|
|
25 5PX 0.00000 0.00000 -0.06416 0.00000 0.00000
|
|
26 5PY -0.02314 0.00000 0.00000 0.05611 0.00000
|
|
27 5PZ 0.00000 0.06146 0.00000 0.00000 -0.14638
|
|
28 6D 0 0.00000 0.00587 0.00000 0.00000 -0.01427
|
|
29 6D+1 0.00000 0.00000 0.00695 0.00000 0.00000
|
|
30 6D-1 -0.00468 0.00000 0.00000 0.01164 0.00000
|
|
31 6D+2 0.00000 0.00007 0.00000 0.00000 -0.00014
|
|
32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 7PX 0.24147
|
|
12 7PY 0.00000 0.20153
|
|
13 7PZ 0.00000 0.00000 0.03399
|
|
14 8D 0 0.00000 0.00000 -0.01431 0.00759
|
|
15 8D+1 0.00441 0.00000 0.00000 0.00000 0.00302
|
|
16 8D-1 0.00000 -0.01257 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00022 -0.00014 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 2 O 1S 0.00000 0.00000 -0.00366 -0.00559 0.00000
|
|
20 2S 0.00000 0.00000 0.00627 0.01231 0.00000
|
|
21 3S 0.00000 0.00000 0.01651 0.00851 0.00000
|
|
22 4PX -0.06135 0.00000 0.00000 0.00000 -0.03689
|
|
23 4PY 0.00000 0.06697 0.00000 0.00000 0.00000
|
|
24 4PZ 0.00000 0.00000 -0.08062 0.03749 0.00000
|
|
25 5PX -0.06659 0.00000 0.00000 0.00000 -0.02667
|
|
26 5PY 0.00000 0.03979 0.00000 0.00000 0.00000
|
|
27 5PZ 0.00000 0.00000 -0.05683 0.02550 0.00000
|
|
28 6D 0 0.00000 0.00000 -0.00507 0.00279 0.00000
|
|
29 6D+1 0.00412 0.00000 0.00000 0.00000 -0.00109
|
|
30 6D-1 0.00000 0.00825 0.00000 0.00000 0.00000
|
|
31 6D+2 0.00000 0.00000 -0.00002 0.00004 0.00000
|
|
32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
16 8D-1 0.00078
|
|
17 8D+2 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000
|
|
19 2 O 1S 0.00000 0.00011 0.00000 1.04663
|
|
20 2S 0.00000 -0.00025 0.00000 -0.09927 0.25042
|
|
21 3S 0.00000 -0.00013 0.00000 -0.13669 0.29030
|
|
22 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 4PY -0.00418 0.00000 0.00000 0.00000 0.00000
|
|
24 4PZ 0.00000 -0.00076 0.00000 0.01978 -0.04335
|
|
25 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 5PY -0.00248 0.00000 0.00000 0.00000 0.00000
|
|
27 5PZ 0.00000 -0.00048 0.00000 0.01073 -0.02924
|
|
28 6D 0 0.00000 -0.00006 0.00000 -0.00091 0.00121
|
|
29 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 6D-1 -0.00051 0.00000 0.00000 0.00000 0.00000
|
|
31 6D+2 0.00000 0.00000 0.00000 -0.00001 0.00062
|
|
32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
21 3S 0.34433
|
|
22 4PX 0.00000 0.45117
|
|
23 4PY 0.00000 0.00000 0.02226
|
|
24 4PZ -0.08608 0.00000 0.00000 0.23579
|
|
25 5PX 0.00000 0.32682 0.00000 0.00000 0.23884
|
|
26 5PY 0.00000 0.00000 0.01322 0.00000 0.00000
|
|
27 5PZ -0.05639 0.00000 0.00000 0.15810 0.00000
|
|
28 6D 0 -0.00140 0.00000 0.00000 0.01593 0.00000
|
|
29 6D+1 0.00000 0.01313 0.00000 0.00000 0.00895
|
|
30 6D-1 0.00000 0.00000 0.00274 0.00000 0.00000
|
|
31 6D+2 0.00071 0.00000 0.00000 -0.00005 0.00000
|
|
32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
26 5PY 0.00786
|
|
27 5PZ 0.00000 0.10728
|
|
28 6D 0 0.00000 0.01044 0.00119
|
|
29 6D+1 0.00000 0.00000 0.00000 0.00053
|
|
30 6D-1 0.00163 0.00000 0.00000 0.00000 0.00034
|
|
31 6D+2 0.00000 -0.00002 0.00001 0.00000 0.00000
|
|
32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 32
|
|
31 6D+2 0.00000
|
|
32 6D-2 0.00000 0.00000
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 Cl 1S 2.17591
|
|
2 2S -0.17669 2.32993
|
|
3 3S -0.00363 -0.03948 0.53530
|
|
4 4S 0.00452 -0.10990 0.47783 0.67396
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 2.15075
|
|
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 -0.12730
|
|
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 -0.02380
|
|
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
|
|
19 2 O 1S 0.00000 0.00000 0.00004 0.00070 0.00000
|
|
20 2S 0.00000 0.00001 -0.00140 -0.00872 0.00000
|
|
21 3S -0.00005 0.00141 -0.01588 -0.03354 0.00000
|
|
22 4PX 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
23 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 4PZ 0.00000 -0.00007 0.00668 -0.00814 0.00000
|
|
25 5PX 0.00000 0.00000 0.00000 0.00000 0.00077
|
|
26 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 5PZ 0.00004 -0.00005 0.00958 -0.04086 0.00000
|
|
28 6D 0 0.00000 -0.00003 0.00115 0.00009 0.00000
|
|
29 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
30 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 5PY 2.14051
|
|
7 5PZ 0.00000 2.07555
|
|
8 6PX 0.00000 0.00000 0.92577
|
|
9 6PY -0.11795 0.00000 0.00000 0.85327
|
|
10 6PZ 0.00000 -0.06200 0.00000 0.00000 0.44474
|
|
11 7PX 0.00000 0.00000 0.41258 0.00000 0.00000
|
|
12 7PY -0.02215 0.00000 0.00000 0.38082 0.00000
|
|
13 7PZ 0.00000 -0.00632 0.00000 0.00000 0.10560
|
|
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
|
|
19 2 O 1S 0.00000 0.00000 0.00000 0.00000 -0.00020
|
|
20 2S 0.00000 -0.00005 0.00000 0.00000 0.00399
|
|
21 3S 0.00000 -0.00012 0.00000 0.00000 -0.00290
|
|
22 4PX 0.00000 0.00000 -0.00228 0.00000 0.00000
|
|
23 4PY -0.00001 0.00000 0.00000 0.00086 0.00000
|
|
24 4PZ 0.00000 -0.00090 0.00000 0.00000 0.05890
|
|
25 5PX 0.00000 0.00000 -0.02009 0.00000 0.00000
|
|
26 5PY -0.00010 0.00000 0.00000 0.00139 0.00000
|
|
27 5PZ 0.00000 -0.00709 0.00000 0.00000 0.10733
|
|
28 6D 0 0.00000 -0.00012 0.00000 0.00000 0.00426
|
|
29 6D+1 0.00000 0.00000 0.00075 0.00000 0.00000
|
|
30 6D-1 -0.00001 0.00000 0.00000 0.00107 0.00000
|
|
31 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 7PX 0.48294
|
|
12 7PY 0.00000 0.44476
|
|
13 7PZ 0.00000 0.00000 0.06799
|
|
14 8D 0 0.00000 0.00000 0.00000 0.01518
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00604
|
|
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
|
|
19 2 O 1S 0.00000 0.00000 0.00049 -0.00023 0.00000
|
|
20 2S 0.00000 0.00000 -0.00440 0.00403 0.00000
|
|
21 3S 0.00000 0.00000 -0.01865 0.00356 0.00000
|
|
22 4PX -0.01079 0.00000 0.00000 0.00000 0.00502
|
|
23 4PY 0.00000 -0.00040 0.00000 0.00000 0.00000
|
|
24 4PZ 0.00000 0.00000 0.02222 0.01496 0.00000
|
|
25 5PX -0.04848 0.00000 0.00000 0.00000 0.01176
|
|
26 5PY 0.00000 -0.00480 0.00000 0.00000 0.00000
|
|
27 5PZ 0.00000 0.00000 0.03506 0.00921 0.00000
|
|
28 6D 0 0.00000 0.00000 0.00025 0.00108 0.00000
|
|
29 6D+1 0.00061 0.00000 0.00000 0.00000 0.00030
|
|
30 6D-1 0.00000 0.00099 0.00000 0.00000 0.00000
|
|
31 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
16 8D-1 0.00328
|
|
17 8D+2 0.00000 0.00001
|
|
18 8D-2 0.00000 0.00000 0.00000
|
|
19 2 O 1S 0.00000 0.00000 0.00000 2.09327
|
|
20 2S 0.00000 0.00000 0.00000 -0.04471 0.50084
|
|
21 3S 0.00000 0.00000 0.00000 -0.05025 0.45997
|
|
22 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 4PY 0.00247 0.00000 0.00000 0.00000 0.00000
|
|
24 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 5PY 0.00523 0.00000 0.00000 0.00000 0.00000
|
|
27 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 6D-1 0.00023 0.00000 0.00000 0.00000 0.00000
|
|
31 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
21 3S 0.68866
|
|
22 4PX 0.00000 0.90234
|
|
23 4PY 0.00000 0.00000 0.50456
|
|
24 4PZ 0.00000 0.00000 0.00000 0.47157
|
|
25 5PX 0.00000 0.32765 0.00000 0.00000 0.47768
|
|
26 5PY 0.00000 0.00000 0.16770 0.00000 0.00000
|
|
27 5PZ 0.00000 0.00000 0.00000 0.15851 0.00000
|
|
28 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
26 5PY 0.22205
|
|
27 5PZ 0.00000 0.21456
|
|
28 6D 0 0.00000 0.00000 0.00239
|
|
29 6D+1 0.00000 0.00000 0.00000 0.00106
|
|
30 6D-1 0.00000 0.00000 0.00000 0.00000 0.00091
|
|
31 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 32
|
|
31 6D+2 0.00000
|
|
32 6D-2 0.00000 0.00000
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 Cl 1S 2.00009 1.00005 1.00005 0.00000
|
|
2 2S 2.00512 1.00256 1.00256 0.00000
|
|
3 3S 0.97016 0.48508 0.48508 0.00000
|
|
4 4S 0.95593 0.47797 0.47797 0.00000
|
|
5 5PX 2.00043 1.00021 1.00021 0.00000
|
|
6 5PY 2.00029 1.00016 1.00013 0.00003
|
|
7 5PZ 1.99895 0.99948 0.99948 0.00000
|
|
8 6PX 1.18943 0.59471 0.59471 0.00000
|
|
9 6PY 1.11945 0.58648 0.53297 0.05351
|
|
10 6PZ 0.65972 0.32986 0.32986 0.00000
|
|
11 7PX 0.81307 0.40653 0.40653 0.00000
|
|
12 7PY 0.79922 0.41096 0.38826 0.02270
|
|
13 7PZ 0.20224 0.10112 0.10112 0.00000
|
|
14 8D 0 0.04781 0.02391 0.02391 0.00000
|
|
15 8D+1 0.02312 0.01156 0.01156 0.00000
|
|
16 8D-1 0.01121 0.00953 0.00169 0.00784
|
|
17 8D+2 0.00001 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000
|
|
19 2 O 1S 1.99911 0.99955 0.99955 0.00000
|
|
20 2S 0.90956 0.45478 0.45478 0.00000
|
|
21 3S 1.03220 0.51610 0.51610 0.00000
|
|
22 4PX 1.22195 0.61098 0.61098 0.00000
|
|
23 4PY 0.67519 0.63779 0.03740 0.60040
|
|
24 4PZ 0.72373 0.36186 0.36186 0.00000
|
|
25 5PX 0.74929 0.37465 0.37465 0.00000
|
|
26 5PY 0.39146 0.35355 0.03792 0.31563
|
|
27 5PZ 0.48629 0.24315 0.24315 0.00000
|
|
28 6D 0 0.00907 0.00453 0.00453 0.00000
|
|
29 6D+1 0.00271 0.00136 0.00136 0.00000
|
|
30 6D-1 0.00318 0.00154 0.00164 -0.00010
|
|
31 6D+2 0.00000 0.00000 0.00000 0.00000
|
|
32 6D-2 0.00000 0.00000 0.00000 0.00000
|
|
Condensed to atoms (all electrons):
|
|
1 2
|
|
1 Cl 16.710100 0.086146
|
|
2 O 0.086146 8.117607
|
|
Atomic-Atomic Spin Densities.
|
|
1 2
|
|
1 Cl 0.143648 -0.059574
|
|
2 O -0.059574 0.975500
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 Cl 0.203753 0.084074
|
|
2 O -0.203753 0.915926
|
|
Sum of Mulliken charges = 0.00000 1.00000
|
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
|
1 2
|
|
1 Cl 0.203753 0.084074
|
|
2 O -0.203753 0.915926
|
|
Electronic spatial extent (au): <R**2>= 88.0028
|
|
Charge= 0.0000 electrons
|
|
Dipole moment (field-independent basis, Debye):
|
|
X= 0.0000 Y= 0.0000 Z= 0.9067 Tot= 0.9067
|
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -18.1000 YY= -16.9837 ZZ= -17.0067
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -0.7365 YY= 0.3798 ZZ= 0.3568
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
|
XXX= 0.0000 YYY= 0.0000 ZZZ= 2.2811 XYY= 0.0000
|
|
XXY= 0.0000 XXZ= -0.7207 XZZ= 0.0000 YZZ= 0.0000
|
|
YYZ= -1.5361 XYZ= 0.0000
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|
XXXX= -17.3269 YYYY= -16.1029 ZZZZ= -66.3844 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -5.5716 XXZZ= -15.3026 YYZZ= -13.7434
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 4.518827533427D+01 E-N=-1.362187797294D+03 KE= 5.344313237066D+02
|
|
Symmetry A1 KE= 4.349216187691D+02
|
|
Symmetry A2 KE= 8.584306791405D-37
|
|
Symmetry B1 KE= 5.103778496374D+01
|
|
Symmetry B2 KE= 4.847191997372D+01
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 O -104.906043 137.133498
|
|
2 O -20.698704 29.214742
|
|
3 O -10.630936 21.792617
|
|
4 O -8.099117 20.619104
|
|
5 O -8.095816 20.650249
|
|
6 O -8.092931 20.655004
|
|
7 O -1.469581 2.833835
|
|
8 O -1.063521 3.299778
|
|
9 O -0.727155 2.244931
|
|
10 O -0.661346 2.567236
|
|
11 O -0.652625 2.227131
|
|
12 O -0.479910 2.618958
|
|
13 O -0.455293 2.717158
|
|
14 V 0.136161 2.446514
|
|
15 V 0.696193 3.590506
|
|
16 V 0.716813 3.050260
|
|
17 V 0.724439 3.039664
|
|
18 V 0.781748 3.488142
|
|
19 V 0.885589 2.528913
|
|
20 V 0.908254 2.535133
|
|
21 V 0.928947 2.098852
|
|
22 V 0.928954 2.098988
|
|
23 V 1.079442 2.838844
|
|
24 V 1.190107 3.160547
|
|
25 V 1.235280 3.240646
|
|
26 V 1.372516 3.952213
|
|
27 V 1.847366 3.864677
|
|
28 V 2.819099 4.152602
|
|
29 V 2.820616 4.151819
|
|
30 V 2.905062 4.312056
|
|
31 V 2.962302 4.311978
|
|
32 V 3.386694 5.237974
|
|
Total kinetic energy from orbitals= 5.371484821144D+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
|
|
2 O(17) 0.00000 0.00000 0.00000 0.00000
|
|
--------------------------------------------------------
|
|
Center ---- Spin Dipole Couplings ----
|
|
3XX-RR 3YY-RR 3ZZ-RR
|
|
--------------------------------------------------------
|
|
1 Atom -0.309950 0.541884 -0.231935
|
|
2 Atom -1.820725 3.641303 -1.820578
|
|
--------------------------------------------------------
|
|
XY XZ YZ
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
2 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 -0.3099 -16.222 -5.788 -5.411 1.0000 0.0000 0.0000
|
|
1 Cl(35) Bbb -0.2319 -12.139 -4.331 -4.049 0.0000 0.0000 1.0000
|
|
Bcc 0.5419 28.361 10.120 9.460 0.0000 1.0000 0.0000
|
|
|
|
Baa -1.8207 131.746 47.010 43.946 1.0000 0.0000 0.0000
|
|
2 O(17) Bbb -1.8206 131.736 47.007 43.942 0.0000 0.0000 1.0000
|
|
Bcc 3.6413 -263.482 -94.017 -87.888 0.0000 1.0000 0.0000
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
|
|
No NMR shielding tensors so no spin-rotation constants.
|
|
Leave Link 601 at Mon Mar 25 23:54:41 2019, MaxMem= 33554432 cpu: 0.3
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
|
1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\Cl1O1(2)\LOOS\25-Mar-201
|
|
9\0\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,2\Cl\O,1,1.59262773\
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\Version=ES64L-G09RevD.01\HF=-534.2511258\MP2=-534.5396872\MP3=-534.55
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76949\PUHF=-534.2511258\PMP2-0=-534.5396872\MP4SDQ=-534.5633051\CCSD=-
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534.5664431\CCSD(T)=-534.5741073\RMSD=9.848e-09\PG=C*V [C*(O1Cl1)]\\@
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Everything starts as somebody's daydream.
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-- Larry Niven
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Job cpu time: 0 days 0 hours 0 minutes 13.3 seconds.
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File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1
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Normal termination of Gaussian 09 at Mon Mar 25 23:54:41 2019.
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