1607 lines
93 KiB
Plaintext
1607 lines
93 KiB
Plaintext
Entering Gaussian System, Link 0=g09
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Input=Cl2.inp
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Output=Cl2.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39890.inp" -scrdir="/mnt/beegfs/tmpdir/41496/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39891.
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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 23:53:17 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 = 1
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Cl
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Cl 1 R
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Variables:
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R 2.01648
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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 35
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AtmWgt= 34.9688527 34.9688527
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NucSpn= 3 3
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AtZEff= 0.0000000 0.0000000
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NQMom= -8.1650000 -8.1650000
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NMagM= 0.8218740 0.8218740
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AtZNuc= 17.0000000 17.0000000
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Leave Link 101 at Mon Mar 25 23:53:17 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 17 0 0.000000 0.000000 2.016482
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---------------------------------------------------------------------
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Stoichiometry Cl2
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Framework group D*H[C*(Cl.Cl)]
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Deg. of freedom 1
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Full point group D*H NOp 8
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Largest Abelian subgroup D2H NOp 8
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Largest concise Abelian subgroup C2 NOp 2
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Standard orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 17 0 0.000000 0.000000 1.008241
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2 17 0 0.000000 0.000000 -1.008241
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---------------------------------------------------------------------
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Rotational constants (GHZ): 0.0000000 7.1084842 7.1084842
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Leave Link 202 at Mon Mar 25 23:53:18 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: 20 primitive shells out of 100 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 1.905299592714
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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 1.905299592714
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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 1.905299592714
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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 1.905299592714
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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 1.905299592714
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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 1.905299592714
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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 1.905299592714
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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 1.905299592714
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0.6000000000D+00 0.1000000000D+01
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Atom Cl2 Shell 9 S 9 bf 19 - 19 0.000000000000 0.000000000000 -1.905299592714
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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 Cl2 Shell 10 S 8 bf 20 - 20 0.000000000000 0.000000000000 -1.905299592714
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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 Cl2 Shell 11 S 8 bf 21 - 21 0.000000000000 0.000000000000 -1.905299592714
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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 Cl2 Shell 12 S 1 bf 22 - 22 0.000000000000 0.000000000000 -1.905299592714
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0.1938000000D+00 0.1000000000D+01
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Atom Cl2 Shell 13 P 6 bf 23 - 25 0.000000000000 0.000000000000 -1.905299592714
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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 Cl2 Shell 14 P 6 bf 26 - 28 0.000000000000 0.000000000000 -1.905299592714
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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 Cl2 Shell 15 P 1 bf 29 - 31 0.000000000000 0.000000000000 -1.905299592714
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0.1620000000D+00 0.1000000000D+01
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Atom Cl2 Shell 16 D 1 bf 32 - 36 0.000000000000 0.000000000000 -1.905299592714
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0.6000000000D+00 0.1000000000D+01
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There are 10 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 4 symmetry adapted cartesian basis functions of B2G symmetry.
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There are 4 symmetry adapted cartesian basis functions of B3G symmetry.
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There are 1 symmetry adapted cartesian basis functions of AU symmetry.
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There are 10 symmetry adapted cartesian basis functions of B1U symmetry.
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There are 4 symmetry adapted cartesian basis functions of B2U symmetry.
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There are 4 symmetry adapted cartesian basis functions of B3U symmetry.
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There are 9 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 4 symmetry adapted basis functions of B2G symmetry.
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There are 4 symmetry adapted basis functions of B3G symmetry.
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There are 1 symmetry adapted basis functions of AU symmetry.
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There are 9 symmetry adapted basis functions of B1U symmetry.
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There are 4 symmetry adapted basis functions of B2U symmetry.
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There are 4 symmetry adapted basis functions of B3U symmetry.
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36 basis functions, 142 primitive gaussians, 38 cartesian basis functions
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17 alpha electrons 17 beta electrons
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nuclear repulsion energy 75.8410911085 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= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
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Integral buffers will be 131072 words long.
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Raffenetti 2 integral format.
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Two-electron integral symmetry is turned on.
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Leave Link 301 at Mon Mar 25 23:53:18 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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One-electron integral symmetry used in STVInt
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NBasis= 36 RedAO= T EigKep= 5.37D-02 NBF= 9 1 4 4 1 9 4 4
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NBsUse= 36 1.00D-06 EigRej= -1.00D+00 NBFU= 9 1 4 4 1 9 4 4
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Leave Link 302 at Mon Mar 25 23:53:18 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 23:53:18 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= -918.058529251770
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JPrj=0 DoOrth=F DoCkMO=F.
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Initial guess orbital symmetries:
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Occupied (SGU) (SGG) (SGU) (SGG) (SGG) (SGU) (PIU) (PIU)
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(PIG) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG)
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(PIG)
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Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG)
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(PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (SGU)
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(SGG) (PIG) (PIG) (SGU)
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The electronic state of the initial guess is 1-SGG.
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Leave Link 401 at Mon Mar 25 23:53:18 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=1111012.
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IVT= 23570 IEndB= 23570 NGot= 33554432 MDV= 33465865
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LenX= 33465865 LenY= 33463980
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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= 666 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= -918.937474776071
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DIIS: error= 6.85D-02 at cycle 1 NSaved= 1.
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NSaved= 1 IEnMin= 1 EnMin= -918.937474776071 IErMin= 1 ErrMin= 6.85D-02
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ErrMax= 6.85D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.29D-02 BMatP= 8.29D-02
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IDIUse=3 WtCom= 3.15D-01 WtEn= 6.85D-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= 0.472 Goal= None Shift= 0.000
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GapD= 0.472 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
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RMSDP=3.71D-03 MaxDP=2.33D-02 OVMax= 1.10D-02
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Cycle 2 Pass 1 IDiag 1:
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E= -918.959729201021 Delta-E= -0.022254424951 Rises=F Damp=F
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DIIS: error= 5.97D-03 at cycle 2 NSaved= 2.
|
|
NSaved= 2 IEnMin= 2 EnMin= -918.959729201021 IErMin= 2 ErrMin= 5.97D-03
|
|
ErrMax= 5.97D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-03 BMatP= 8.29D-02
|
|
IDIUse=3 WtCom= 9.40D-01 WtEn= 5.97D-02
|
|
Coeff-Com: 0.284D-01 0.972D+00
|
|
Coeff-En: 0.000D+00 0.100D+01
|
|
Coeff: 0.267D-01 0.973D+00
|
|
Gap= 0.478 Goal= None Shift= 0.000
|
|
RMSDP=1.03D-03 MaxDP=7.44D-03 DE=-2.23D-02 OVMax= 1.28D-02
|
|
|
|
Cycle 3 Pass 1 IDiag 1:
|
|
E= -918.960823268707 Delta-E= -0.001094067686 Rises=F Damp=F
|
|
DIIS: error= 2.42D-03 at cycle 3 NSaved= 3.
|
|
NSaved= 3 IEnMin= 3 EnMin= -918.960823268707 IErMin= 3 ErrMin= 2.42D-03
|
|
ErrMax= 2.42D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-04 BMatP= 1.05D-03
|
|
IDIUse=3 WtCom= 9.76D-01 WtEn= 2.42D-02
|
|
Coeff-Com: -0.100D-01 0.193D+00 0.817D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.978D-02 0.188D+00 0.822D+00
|
|
Gap= 0.478 Goal= None Shift= 0.000
|
|
RMSDP=2.37D-04 MaxDP=1.98D-03 DE=-1.09D-03 OVMax= 1.06D-03
|
|
|
|
Cycle 4 Pass 1 IDiag 1:
|
|
E= -918.960941033184 Delta-E= -0.000117764477 Rises=F Damp=F
|
|
DIIS: error= 3.71D-04 at cycle 4 NSaved= 4.
|
|
NSaved= 4 IEnMin= 4 EnMin= -918.960941033184 IErMin= 4 ErrMin= 3.71D-04
|
|
ErrMax= 3.71D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.60D-06 BMatP= 1.10D-04
|
|
IDIUse=3 WtCom= 9.96D-01 WtEn= 3.71D-03
|
|
Coeff-Com: 0.158D-02-0.801D-01-0.194D+00 0.127D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.158D-02-0.798D-01-0.194D+00 0.127D+01
|
|
Gap= 0.479 Goal= None Shift= 0.000
|
|
RMSDP=5.67D-05 MaxDP=3.74D-04 DE=-1.18D-04 OVMax= 9.12D-04
|
|
|
|
Cycle 5 Pass 1 IDiag 1:
|
|
E= -918.960946024013 Delta-E= -0.000004990829 Rises=F Damp=F
|
|
DIIS: error= 3.06D-05 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -918.960946024013 IErMin= 5 ErrMin= 3.06D-05
|
|
ErrMax= 3.06D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-08 BMatP= 2.60D-06
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.128D-03 0.274D-02 0.184D-03-0.871D-01 0.108D+01
|
|
Coeff: 0.128D-03 0.274D-02 0.184D-03-0.871D-01 0.108D+01
|
|
Gap= 0.479 Goal= None Shift= 0.000
|
|
RMSDP=5.15D-06 MaxDP=3.16D-05 DE=-4.99D-06 OVMax= 5.50D-05
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
E= -918.960946059657 Delta-E= -0.000000035644 Rises=F Damp=F
|
|
DIIS: error= 5.54D-06 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -918.960946059657 IErMin= 6 ErrMin= 5.54D-06
|
|
ErrMax= 5.54D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.85D-10 BMatP= 1.92D-08
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.753D-04 0.199D-02 0.533D-02-0.268D-01-0.655D-01 0.109D+01
|
|
Coeff: -0.753D-04 0.199D-02 0.533D-02-0.268D-01-0.655D-01 0.109D+01
|
|
Gap= 0.479 Goal= None Shift= 0.000
|
|
RMSDP=1.09D-06 MaxDP=1.32D-05 DE=-3.56D-08 OVMax= 6.74D-06
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
E= -918.960946060623 Delta-E= -0.000000000966 Rises=F Damp=F
|
|
DIIS: error= 6.16D-07 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -918.960946060623 IErMin= 7 ErrMin= 6.16D-07
|
|
ErrMax= 6.16D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.98D-12 BMatP= 5.85D-10
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.489D-05-0.198D-03-0.381D-03 0.341D-02-0.174D-01-0.989D-01
|
|
Coeff-Com: 0.111D+01
|
|
Coeff: 0.489D-05-0.198D-03-0.381D-03 0.341D-02-0.174D-01-0.989D-01
|
|
Coeff: 0.111D+01
|
|
Gap= 0.479 Goal= None Shift= 0.000
|
|
RMSDP=1.69D-07 MaxDP=1.57D-06 DE=-9.66D-10 OVMax= 9.17D-07
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
E= -918.960946060641 Delta-E= -0.000000000017 Rises=F Damp=F
|
|
DIIS: error= 4.65D-08 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -918.960946060641 IErMin= 8 ErrMin= 4.65D-08
|
|
ErrMax= 4.65D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.85D-14 BMatP= 8.98D-12
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.356D-06 0.193D-04 0.287D-04-0.385D-03 0.324D-02 0.940D-02
|
|
Coeff-Com: -0.185D+00 0.117D+01
|
|
Coeff: -0.356D-06 0.193D-04 0.287D-04-0.385D-03 0.324D-02 0.940D-02
|
|
Coeff: -0.185D+00 0.117D+01
|
|
Gap= 0.479 Goal= None Shift= 0.000
|
|
RMSDP=1.30D-08 MaxDP=8.33D-08 DE=-1.71D-11 OVMax= 5.46D-08
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
E= -918.960946060641 Delta-E= 0.000000000000 Rises=F Damp=F
|
|
DIIS: error= 3.91D-09 at cycle 9 NSaved= 9.
|
|
NSaved= 9 IEnMin= 9 EnMin= -918.960946060641 IErMin= 9 ErrMin= 3.91D-09
|
|
ErrMax= 3.91D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.48D-16 BMatP= 5.85D-14
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.356D-07-0.212D-05-0.375D-05 0.495D-04-0.452D-03-0.102D-02
|
|
Coeff-Com: 0.253D-01-0.203D+00 0.118D+01
|
|
Coeff: 0.356D-07-0.212D-05-0.375D-05 0.495D-04-0.452D-03-0.102D-02
|
|
Coeff: 0.253D-01-0.203D+00 0.118D+01
|
|
Gap= 0.479 Goal= None Shift= 0.000
|
|
RMSDP=1.06D-09 MaxDP=1.20D-08 DE=-4.55D-13 OVMax= 6.59D-09
|
|
|
|
SCF Done: E(ROHF) = -918.960946061 A.U. after 9 cycles
|
|
NFock= 9 Conv=0.11D-08 -V/T= 1.9999
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 9.190747799908D+02 PE=-2.339903072157D+03 EE= 4.260262549967D+02
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 0.0000, after 0.0000
|
|
Leave Link 502 at Mon Mar 25 23:53:19 2019, MaxMem= 33554432 cpu: 0.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
|
Windowed orbitals will be sorted by symmetry type.
|
|
GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 JSym2X=1
|
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
ExpMin= 1.62D-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 3.15D-04
|
|
Largest core mixing into a valence orbital is 2.15D-04
|
|
Largest valence mixing into a core orbital is 3.15D-04
|
|
Largest core mixing into a valence orbital is 2.15D-04
|
|
Range of M.O.s used for correlation: 11 36
|
|
NBasis= 36 NAE= 17 NBE= 17 NFC= 10 NFV= 0
|
|
NROrb= 26 NOA= 7 NOB= 7 NVA= 19 NVB= 19
|
|
Singles contribution to E2= -0.1879726776D-16
|
|
Leave Link 801 at Mon Mar 25 23:53:19 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= 4 MOrb= 7 LenV= 33344091
|
|
LASXX= 6117 LTotXX= 6117 LenRXX= 13659
|
|
LTotAB= 7542 MaxLAS= 77714 LenRXY= 0
|
|
NonZer= 19776 LenScr= 720896 LnRSAI= 77714
|
|
LnScr1= 720896 LExtra= 0 Total= 1533165
|
|
MaxDsk= -1 SrtSym= T 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= 4 MOrb= 7 LenV= 33344091
|
|
LASXX= 6117 LTotXX= 6117 LenRXX= 10204
|
|
LTotAB= 4087 MaxLAS= 77714 LenRXY= 0
|
|
NonZer= 16321 LenScr= 720896 LnRSAI= 77714
|
|
LnScr1= 720896 LExtra= 0 Total= 1529710
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=2 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.
|
|
Spin components of T(2) and E(2):
|
|
alpha-alpha T2 = 0.1346980953D-01 E2= -0.3548868901D-01
|
|
alpha-beta T2 = 0.7709378789D-01 E2= -0.1999699650D+00
|
|
beta-beta T2 = 0.1346980953D-01 E2= -0.3548868901D-01
|
|
ANorm= 0.1050729940D+01
|
|
E2 = -0.2709473430D+00 EUMP2 = -0.91923189340364D+03
|
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
|
E(PUHF)= -0.91896094606D+03 E(PMP2)= -0.91923189340D+03
|
|
Leave Link 804 at Mon Mar 25 23:53:19 2019, MaxMem= 33554432 cpu: 0.4
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
|
CIDS: MDV= 33554432.
|
|
Frozen-core window: NFC= 10 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=1046801.
|
|
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= 666 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= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
MP4(R+Q)= 0.30502801D-01
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 6.7250537D-02 conv= 1.00D-05.
|
|
RLE energy= -0.2650789093
|
|
E3= -0.24504449D-01 EROMP3= -0.91925639785D+03
|
|
E4(SDQ)= -0.10915661D-02 ROMP4(SDQ)= -0.91925748942D+03
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.26494899 E(Corr)= -919.22589505
|
|
NORM(A)= 0.10482630D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 3.6910416D-01 conv= 1.00D-05.
|
|
RLE energy= -0.2720060915
|
|
DE(Corr)= -0.28910077 E(CORR)= -919.25004683 Delta=-2.42D-02
|
|
NORM(A)= 0.10508625D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 2.8911490D-01 conv= 1.00D-05.
|
|
RLE energy= -0.2794572304
|
|
DE(Corr)= -0.29066405 E(CORR)= -919.25161011 Delta=-1.56D-03
|
|
NORM(A)= 0.10542132D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 2.0510099D-01 conv= 1.00D-05.
|
|
RLE energy= -0.2946625283
|
|
DE(Corr)= -0.29240114 E(CORR)= -919.25334720 Delta=-1.74D-03
|
|
NORM(A)= 0.10620719D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 2.2704308D-02 conv= 1.00D-05.
|
|
RLE energy= -0.2961926867
|
|
DE(Corr)= -0.29611002 E(CORR)= -919.25705608 Delta=-3.71D-03
|
|
NORM(A)= 0.10630135D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 5.1648064D-03 conv= 1.00D-05.
|
|
RLE energy= -0.2965580384
|
|
DE(Corr)= -0.29646991 E(CORR)= -919.25741597 Delta=-3.60D-04
|
|
NORM(A)= 0.10632494D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 7.1479118D-04 conv= 1.00D-05.
|
|
RLE energy= -0.2965607117
|
|
DE(Corr)= -0.29655944 E(CORR)= -919.25750550 Delta=-8.95D-05
|
|
NORM(A)= 0.10632562D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 2.2786652D-04 conv= 1.00D-05.
|
|
RLE energy= -0.2965605256
|
|
DE(Corr)= -0.29656079 E(CORR)= -919.25750685 Delta=-1.35D-06
|
|
NORM(A)= 0.10632552D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 5.9179185D-05 conv= 1.00D-05.
|
|
RLE energy= -0.2965602916
|
|
DE(Corr)= -0.29656023 E(CORR)= -919.25750629 Delta= 5.66D-07
|
|
NORM(A)= 0.10632550D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 1.6622364D-05 conv= 1.00D-05.
|
|
RLE energy= -0.2965604102
|
|
DE(Corr)= -0.29656036 E(CORR)= -919.25750642 Delta=-1.35D-07
|
|
NORM(A)= 0.10632550D+01
|
|
Iteration Nr. 11
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 6.7871744D-06 conv= 1.00D-05.
|
|
RLE energy= -0.2965603540
|
|
DE(Corr)= -0.29656035 E(CORR)= -919.25750641 Delta= 1.10D-08
|
|
NORM(A)= 0.10632550D+01
|
|
CI/CC converged in 11 iterations to DelEn= 1.10D-08 Conv= 1.00D-07 ErrA1= 6.79D-06 Conv= 1.00D-05
|
|
Dominant configurations:
|
|
***********************
|
|
Spin Case I J A B Value
|
|
ABAB 13 13 18 18 -0.110911D+00
|
|
Largest amplitude= 1.11D-01
|
|
Time for triples= 5.44 seconds.
|
|
T4(CCSD)= -0.65035530D-02
|
|
T5(CCSD)= 0.10385113D-03
|
|
CCSD(T)= -0.91926390611D+03
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Mon Mar 25 23:53:43 2019, MaxMem= 33554432 cpu: 11.2
|
|
(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 (SGG) (SGU) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU)
|
|
(PIG) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG)
|
|
(PIG)
|
|
Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG)
|
|
(PIU) (PIU) (DLTG) (DLTG) (SGU) (DLTU) (DLTU)
|
|
(SGG) (PIG) (PIG) (SGU)
|
|
The electronic state is 1-SGG.
|
|
Alpha occ. eigenvalues -- -104.89523-104.89523 -10.61948 -10.61937 -8.08757
|
|
Alpha occ. eigenvalues -- -8.08736 -8.08216 -8.08216 -8.08215 -8.08215
|
|
Alpha occ. eigenvalues -- -1.21558 -1.02011 -0.59173 -0.56610 -0.56610
|
|
Alpha occ. eigenvalues -- -0.44772 -0.44772
|
|
Alpha virt. eigenvalues -- 0.03141 0.62194 0.67900 0.70381 0.70381
|
|
Alpha virt. eigenvalues -- 0.75869 0.75869 0.76329 0.78612 0.78612
|
|
Alpha virt. eigenvalues -- 0.91563 0.91563 0.96425 0.97241 0.97241
|
|
Alpha virt. eigenvalues -- 1.05859 1.16210 1.16210 1.62344
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
(SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O
|
|
Eigenvalues -- -104.89523-104.89523 -10.61948 -10.61937 -8.08757
|
|
1 1 Cl 1S 0.70812 0.70812 -0.19748 -0.19744 -0.00127
|
|
2 2S -0.00354 -0.00351 0.73284 0.73325 0.00467
|
|
3 3S 0.00053 0.00062 0.02436 0.02549 -0.00066
|
|
4 4S -0.00027 -0.00049 -0.00626 -0.01001 0.00023
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ -0.00004 -0.00004 -0.00417 -0.00415 0.70626
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 -0.00084 -0.00072 0.00228
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00014 0.00027 0.00261 0.00034
|
|
14 8D 0 0.00000 -0.00002 -0.00009 -0.00011 -0.00043
|
|
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 Cl 1S 0.70812 -0.70812 -0.19748 0.19744 -0.00127
|
|
20 2S -0.00354 0.00351 0.73284 -0.73325 0.00467
|
|
21 3S 0.00053 -0.00062 0.02436 -0.02549 -0.00066
|
|
22 4S -0.00027 0.00049 -0.00626 0.01001 0.00023
|
|
23 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 5PZ 0.00004 -0.00004 0.00417 -0.00415 -0.70626
|
|
26 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 6PZ 0.00000 0.00000 0.00084 -0.00072 -0.00228
|
|
29 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 7PZ 0.00000 0.00014 -0.00027 0.00261 -0.00034
|
|
32 8D 0 0.00000 0.00002 -0.00009 0.00011 -0.00043
|
|
33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
(SGU)--O (PIU)--O (PIU)--O (PIG)--O (PIG)--O
|
|
Eigenvalues -- -8.08736 -8.08216 -8.08216 -8.08215 -8.08215
|
|
1 1 Cl 1S -0.00124 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00454 0.00000 0.00000 0.00000 0.00000
|
|
3 3S -0.00057 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00019 0.00000 0.00000 0.00000 0.00000
|
|
5 5PX 0.00000 0.00000 0.70697 0.70700 0.00000
|
|
6 5PY 0.00000 0.70697 0.00000 0.00000 0.70700
|
|
7 5PZ 0.70640 0.00000 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00013 0.00001 0.00000
|
|
9 6PY 0.00000 0.00013 0.00000 0.00000 0.00001
|
|
10 6PZ 0.00201 0.00000 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00091 0.00126 0.00000
|
|
12 7PY 0.00000 0.00091 0.00000 0.00000 0.00126
|
|
13 7PZ 0.00033 0.00000 0.00000 0.00000 0.00000
|
|
14 8D 0 -0.00021 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 -0.00021 -0.00026 0.00000
|
|
16 8D-1 0.00000 -0.00021 0.00000 0.00000 -0.00026
|
|
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 Cl 1S 0.00124 0.00000 0.00000 0.00000 0.00000
|
|
20 2S -0.00454 0.00000 0.00000 0.00000 0.00000
|
|
21 3S 0.00057 0.00000 0.00000 0.00000 0.00000
|
|
22 4S -0.00019 0.00000 0.00000 0.00000 0.00000
|
|
23 5PX 0.00000 0.00000 0.70697 -0.70700 0.00000
|
|
24 5PY 0.00000 0.70697 0.00000 0.00000 -0.70700
|
|
25 5PZ 0.70640 0.00000 0.00000 0.00000 0.00000
|
|
26 6PX 0.00000 0.00000 0.00013 -0.00001 0.00000
|
|
27 6PY 0.00000 0.00013 0.00000 0.00000 -0.00001
|
|
28 6PZ 0.00201 0.00000 0.00000 0.00000 0.00000
|
|
29 7PX 0.00000 0.00000 0.00091 -0.00126 0.00000
|
|
30 7PY 0.00000 0.00091 0.00000 0.00000 -0.00126
|
|
31 7PZ 0.00033 0.00000 0.00000 0.00000 0.00000
|
|
32 8D 0 0.00021 0.00000 0.00000 0.00000 0.00000
|
|
33 8D+1 0.00000 0.00000 0.00021 -0.00026 0.00000
|
|
34 8D-1 0.00000 0.00021 0.00000 0.00000 -0.00026
|
|
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
(SGG)--O (SGU)--O (SGG)--O (PIU)--O (PIU)--O
|
|
Eigenvalues -- -1.21558 -1.02011 -0.59173 -0.56610 -0.56610
|
|
1 1 Cl 1S 0.05642 0.06067 0.01570 0.00000 0.00000
|
|
2 2S -0.20242 -0.21865 -0.05751 0.00000 0.00000
|
|
3 3S 0.33965 0.37134 0.09925 0.00000 0.00000
|
|
4 4S 0.33830 0.42861 0.17404 0.00000 0.00000
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 -0.18510
|
|
6 5PY 0.00000 0.00000 0.00000 -0.18510 0.00000
|
|
7 5PZ 0.04235 -0.03129 -0.18723 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.45061
|
|
9 6PY 0.00000 0.00000 0.00000 0.45061 0.00000
|
|
10 6PZ -0.09274 0.07060 0.44803 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.30723
|
|
12 7PY 0.00000 0.00000 0.00000 0.30723 0.00000
|
|
13 7PZ -0.02984 0.02341 0.26115 0.00000 0.00000
|
|
14 8D 0 0.03226 -0.01096 -0.06885 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.03251
|
|
16 8D-1 0.00000 0.00000 0.00000 -0.03251 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 Cl 1S 0.05642 -0.06067 0.01570 0.00000 0.00000
|
|
20 2S -0.20242 0.21865 -0.05751 0.00000 0.00000
|
|
21 3S 0.33965 -0.37134 0.09925 0.00000 0.00000
|
|
22 4S 0.33830 -0.42861 0.17404 0.00000 0.00000
|
|
23 5PX 0.00000 0.00000 0.00000 0.00000 -0.18510
|
|
24 5PY 0.00000 0.00000 0.00000 -0.18510 0.00000
|
|
25 5PZ -0.04235 -0.03129 0.18723 0.00000 0.00000
|
|
26 6PX 0.00000 0.00000 0.00000 0.00000 0.45061
|
|
27 6PY 0.00000 0.00000 0.00000 0.45061 0.00000
|
|
28 6PZ 0.09274 0.07060 -0.44803 0.00000 0.00000
|
|
29 7PX 0.00000 0.00000 0.00000 0.00000 0.30723
|
|
30 7PY 0.00000 0.00000 0.00000 0.30723 0.00000
|
|
31 7PZ 0.02984 0.02341 -0.26115 0.00000 0.00000
|
|
32 8D 0 0.03226 0.01096 -0.06885 0.00000 0.00000
|
|
33 8D+1 0.00000 0.00000 0.00000 0.00000 0.03251
|
|
34 8D-1 0.00000 0.00000 0.00000 0.03251 0.00000
|
|
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
(PIG)--O (PIG)--O (SGU)--V (SGG)--V (SGU)--V
|
|
Eigenvalues -- -0.44772 -0.44772 0.03141 0.62194 0.67900
|
|
1 1 Cl 1S 0.00000 0.00000 -0.01878 0.00280 -0.01984
|
|
2 2S 0.00000 0.00000 0.08245 0.02454 0.02039
|
|
3 3S 0.00000 0.00000 -0.10301 0.07627 -0.22213
|
|
4 4S 0.00000 0.00000 -0.41101 0.02403 -0.26902
|
|
5 5PX -0.19878 0.00000 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 -0.19878 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 -0.18465 0.10513 0.21367
|
|
8 6PX 0.49196 0.00000 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.49196 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.44226 -0.50077 -0.82474
|
|
11 7PX 0.38507 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.38507 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.70908 0.59213 1.21298
|
|
14 8D 0 0.00000 0.00000 0.05332 0.47546 -0.07032
|
|
15 8D+1 0.01271 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.01271 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 Cl 1S 0.00000 0.00000 0.01878 0.00280 0.01984
|
|
20 2S 0.00000 0.00000 -0.08245 0.02454 -0.02039
|
|
21 3S 0.00000 0.00000 0.10301 0.07627 0.22213
|
|
22 4S 0.00000 0.00000 0.41101 0.02403 0.26902
|
|
23 5PX 0.19878 0.00000 0.00000 0.00000 0.00000
|
|
24 5PY 0.00000 0.19878 0.00000 0.00000 0.00000
|
|
25 5PZ 0.00000 0.00000 -0.18465 -0.10513 0.21367
|
|
26 6PX -0.49196 0.00000 0.00000 0.00000 0.00000
|
|
27 6PY 0.00000 -0.49196 0.00000 0.00000 0.00000
|
|
28 6PZ 0.00000 0.00000 0.44226 0.50077 -0.82474
|
|
29 7PX -0.38507 0.00000 0.00000 0.00000 0.00000
|
|
30 7PY 0.00000 -0.38507 0.00000 0.00000 0.00000
|
|
31 7PZ 0.00000 0.00000 0.70908 -0.59213 1.21298
|
|
32 8D 0 0.00000 0.00000 -0.05332 0.47546 0.07032
|
|
33 8D+1 0.01271 0.00000 0.00000 0.00000 0.00000
|
|
34 8D-1 0.00000 0.01271 0.00000 0.00000 0.00000
|
|
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
(PIU)--V (PIU)--V (PIG)--V (PIG)--V (SGG)--V
|
|
Eigenvalues -- 0.70381 0.70381 0.75869 0.75869 0.76329
|
|
1 1 Cl 1S 0.00000 0.00000 0.00000 0.00000 -0.07817
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 -0.14300
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 -1.18985
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 1.20182
|
|
5 5PX 0.00000 -0.20733 0.00000 0.20133 0.00000
|
|
6 5PY -0.20733 0.00000 0.20133 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.06721
|
|
8 6PX 0.00000 0.80737 0.00000 -0.82396 0.00000
|
|
9 6PY 0.80737 0.00000 -0.82396 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 -0.26555
|
|
11 7PX 0.00000 -0.67382 0.00000 0.97755 0.00000
|
|
12 7PY -0.67382 0.00000 0.97755 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.30074
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 -0.14893
|
|
15 8D+1 0.00000 0.21149 0.00000 0.15881 0.00000
|
|
16 8D-1 0.21149 0.00000 0.15881 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 Cl 1S 0.00000 0.00000 0.00000 0.00000 -0.07817
|
|
20 2S 0.00000 0.00000 0.00000 0.00000 -0.14300
|
|
21 3S 0.00000 0.00000 0.00000 0.00000 -1.18985
|
|
22 4S 0.00000 0.00000 0.00000 0.00000 1.20182
|
|
23 5PX 0.00000 -0.20733 0.00000 -0.20133 0.00000
|
|
24 5PY -0.20733 0.00000 -0.20133 0.00000 0.00000
|
|
25 5PZ 0.00000 0.00000 0.00000 0.00000 -0.06721
|
|
26 6PX 0.00000 0.80737 0.00000 0.82396 0.00000
|
|
27 6PY 0.80737 0.00000 0.82396 0.00000 0.00000
|
|
28 6PZ 0.00000 0.00000 0.00000 0.00000 0.26555
|
|
29 7PX 0.00000 -0.67382 0.00000 -0.97755 0.00000
|
|
30 7PY -0.67382 0.00000 -0.97755 0.00000 0.00000
|
|
31 7PZ 0.00000 0.00000 0.00000 0.00000 -0.30074
|
|
32 8D 0 0.00000 0.00000 0.00000 0.00000 -0.14893
|
|
33 8D+1 0.00000 -0.21149 0.00000 0.15881 0.00000
|
|
34 8D-1 -0.21149 0.00000 0.15881 0.00000 0.00000
|
|
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
(PIU)--V (PIU)--V (DLTG)-- (DLTG)-- (SGU)--V
|
|
Eigenvalues -- 0.78612 0.78612 0.91563 0.91563 0.96425
|
|
1 1 Cl 1S 0.00000 0.00000 0.00000 0.00000 -0.07524
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 -0.21711
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 -1.25910
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 1.78854
|
|
5 5PX 0.00000 0.06192 0.00000 0.00000 0.00000
|
|
6 5PY 0.06192 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 -0.06284
|
|
8 6PX 0.00000 -0.27196 0.00000 0.00000 0.00000
|
|
9 6PY -0.27196 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.25250
|
|
11 7PX 0.00000 0.31805 0.00000 0.00000 0.00000
|
|
12 7PY 0.31805 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 -0.73317
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 -0.32452
|
|
15 8D+1 0.00000 0.64355 0.00000 0.00000 0.00000
|
|
16 8D-1 0.64355 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.70261 0.00000
|
|
18 8D-2 0.00000 0.00000 0.70261 0.00000 0.00000
|
|
19 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.07524
|
|
20 2S 0.00000 0.00000 0.00000 0.00000 0.21711
|
|
21 3S 0.00000 0.00000 0.00000 0.00000 1.25910
|
|
22 4S 0.00000 0.00000 0.00000 0.00000 -1.78854
|
|
23 5PX 0.00000 0.06192 0.00000 0.00000 0.00000
|
|
24 5PY 0.06192 0.00000 0.00000 0.00000 0.00000
|
|
25 5PZ 0.00000 0.00000 0.00000 0.00000 -0.06284
|
|
26 6PX 0.00000 -0.27196 0.00000 0.00000 0.00000
|
|
27 6PY -0.27196 0.00000 0.00000 0.00000 0.00000
|
|
28 6PZ 0.00000 0.00000 0.00000 0.00000 0.25250
|
|
29 7PX 0.00000 0.31805 0.00000 0.00000 0.00000
|
|
30 7PY 0.31805 0.00000 0.00000 0.00000 0.00000
|
|
31 7PZ 0.00000 0.00000 0.00000 0.00000 -0.73317
|
|
32 8D 0 0.00000 0.00000 0.00000 0.00000 0.32452
|
|
33 8D+1 0.00000 -0.64355 0.00000 0.00000 0.00000
|
|
34 8D-1 -0.64355 0.00000 0.00000 0.00000 0.00000
|
|
35 8D+2 0.00000 0.00000 0.00000 0.70261 0.00000
|
|
36 8D-2 0.00000 0.00000 0.70261 0.00000 0.00000
|
|
31 32 33 34 35
|
|
(DLTU)-- (DLTU)-- (SGG)--V (PIG)--V (PIG)--V
|
|
Eigenvalues -- 0.97241 0.97241 1.05859 1.16210 1.16210
|
|
1 1 Cl 1S 0.00000 0.00000 -0.03614 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 -0.04956 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 -0.52994 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.31083 0.00000 0.00000
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 -0.04898
|
|
6 5PY 0.00000 0.00000 0.00000 -0.04898 0.00000
|
|
7 5PZ 0.00000 0.00000 -0.17719 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.23623
|
|
9 6PY 0.00000 0.00000 0.00000 0.23623 0.00000
|
|
10 6PZ 0.00000 0.00000 0.73758 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 -0.39975
|
|
12 7PY 0.00000 0.00000 0.00000 -0.39975 0.00000
|
|
13 7PZ 0.00000 0.00000 -0.57437 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00000 0.42198 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.73832
|
|
16 8D-1 0.00000 0.00000 0.00000 0.73832 0.00000
|
|
17 8D+2 0.00000 0.71169 0.00000 0.00000 0.00000
|
|
18 8D-2 0.71169 0.00000 0.00000 0.00000 0.00000
|
|
19 2 Cl 1S 0.00000 0.00000 -0.03614 0.00000 0.00000
|
|
20 2S 0.00000 0.00000 -0.04956 0.00000 0.00000
|
|
21 3S 0.00000 0.00000 -0.52994 0.00000 0.00000
|
|
22 4S 0.00000 0.00000 0.31083 0.00000 0.00000
|
|
23 5PX 0.00000 0.00000 0.00000 0.00000 0.04898
|
|
24 5PY 0.00000 0.00000 0.00000 0.04898 0.00000
|
|
25 5PZ 0.00000 0.00000 0.17719 0.00000 0.00000
|
|
26 6PX 0.00000 0.00000 0.00000 0.00000 -0.23623
|
|
27 6PY 0.00000 0.00000 0.00000 -0.23623 0.00000
|
|
28 6PZ 0.00000 0.00000 -0.73758 0.00000 0.00000
|
|
29 7PX 0.00000 0.00000 0.00000 0.00000 0.39975
|
|
30 7PY 0.00000 0.00000 0.00000 0.39975 0.00000
|
|
31 7PZ 0.00000 0.00000 0.57437 0.00000 0.00000
|
|
32 8D 0 0.00000 0.00000 0.42198 0.00000 0.00000
|
|
33 8D+1 0.00000 0.00000 0.00000 0.00000 0.73832
|
|
34 8D-1 0.00000 0.00000 0.00000 0.73832 0.00000
|
|
35 8D+2 0.00000 -0.71169 0.00000 0.00000 0.00000
|
|
36 8D-2 -0.71169 0.00000 0.00000 0.00000 0.00000
|
|
36
|
|
(SGU)--V
|
|
Eigenvalues -- 1.62344
|
|
1 1 Cl 1S -0.05221
|
|
2 2S -0.29004
|
|
3 3S -1.08457
|
|
4 4S 2.06078
|
|
5 5PX 0.00000
|
|
6 5PY 0.00000
|
|
7 5PZ 0.02438
|
|
8 6PX 0.00000
|
|
9 6PY 0.00000
|
|
10 6PZ 0.02329
|
|
11 7PX 0.00000
|
|
12 7PY 0.00000
|
|
13 7PZ -1.16256
|
|
14 8D 0 0.84987
|
|
15 8D+1 0.00000
|
|
16 8D-1 0.00000
|
|
17 8D+2 0.00000
|
|
18 8D-2 0.00000
|
|
19 2 Cl 1S 0.05221
|
|
20 2S 0.29004
|
|
21 3S 1.08457
|
|
22 4S -2.06078
|
|
23 5PX 0.00000
|
|
24 5PY 0.00000
|
|
25 5PZ 0.02438
|
|
26 6PX 0.00000
|
|
27 6PY 0.00000
|
|
28 6PZ 0.02329
|
|
29 7PX 0.00000
|
|
30 7PY 0.00000
|
|
31 7PZ -1.16256
|
|
32 8D 0 -0.84987
|
|
33 8D+1 0.00000
|
|
34 8D-1 0.00000
|
|
35 8D+2 0.00000
|
|
36 8D-2 0.00000
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 Cl 1S 1.08796
|
|
2 2S -0.32009 1.16687
|
|
3 3S 0.03422 -0.11912 0.26435
|
|
4 4S 0.05050 -0.18413 0.29093 0.32858
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 1.07344
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ -0.00264 0.00944 -0.01690 -0.03131 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 -0.18110
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00639 -0.02356 0.03915 0.07687 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 -0.13188
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00337 -0.01198 0.02455 0.04536 0.00000
|
|
14 8D 0 0.00010 -0.00032 0.00005 -0.00577 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00315
|
|
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 Cl 1S -0.00024 0.00097 -0.00164 -0.00477 0.00000
|
|
20 2S 0.00097 -0.00413 0.00589 0.01799 0.00000
|
|
21 3S -0.00164 0.00589 -0.01273 -0.02688 0.00000
|
|
22 4S -0.00477 0.01799 -0.02688 -0.03904 0.00000
|
|
23 5PX 0.00000 0.00000 0.00000 0.00000 -0.00530
|
|
24 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 5PZ -0.00133 0.00457 -0.00736 0.00484 0.00000
|
|
26 6PX 0.00000 0.00000 0.00000 0.00000 0.01447
|
|
27 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 6PZ 0.00245 -0.00836 0.01325 -0.01634 0.00000
|
|
29 7PX 0.00000 0.00000 0.00000 0.00000 0.01943
|
|
30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 7PZ -0.00136 0.00557 -0.00703 -0.02534 0.00000
|
|
32 8D 0 0.00141 -0.00495 0.00819 0.00363 0.00000
|
|
33 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00858
|
|
34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 5PY 1.07344
|
|
7 5PZ 0.00000 1.03566
|
|
8 6PX 0.00000 0.00000 0.44508
|
|
9 6PY -0.18110 0.00000 0.00000 0.44508
|
|
10 6PZ 0.00000 -0.08698 0.00000 0.00000 0.21432
|
|
11 7PX 0.00000 0.00000 0.32788 0.00000 0.00000
|
|
12 7PY -0.13188 0.00000 0.00000 0.32788 0.00000
|
|
13 7PZ 0.00000 -0.05043 0.00000 0.00000 0.12142
|
|
14 8D 0 0.00000 0.01415 0.00000 0.00000 -0.03461
|
|
15 8D+1 0.00000 0.00000 -0.00840 0.00000 0.00000
|
|
16 8D-1 0.00315 0.00000 0.00000 -0.00840 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 Cl 1S 0.00000 0.00133 0.00000 0.00000 -0.00245
|
|
20 2S 0.00000 -0.00457 0.00000 0.00000 0.00836
|
|
21 3S 0.00000 0.00736 0.00000 0.00000 -0.01325
|
|
22 4S 0.00000 -0.00484 0.00000 0.00000 0.01634
|
|
23 5PX 0.00000 0.00000 0.01447 0.00000 0.00000
|
|
24 5PY -0.00530 0.00000 0.00000 0.01447 0.00000
|
|
25 5PZ 0.00000 -0.03567 0.00000 0.00000 0.08542
|
|
26 6PX 0.00000 0.00000 -0.03898 0.00000 0.00000
|
|
27 6PY 0.01447 0.00000 0.00000 -0.03898 0.00000
|
|
28 6PZ 0.00000 0.08542 0.00000 0.00000 -0.20435
|
|
29 7PX 0.00000 0.00000 -0.05100 0.00000 0.00000
|
|
30 7PY 0.01943 0.00000 0.00000 -0.05100 0.00000
|
|
31 7PZ 0.00000 0.04942 0.00000 0.00000 -0.11812
|
|
32 8D 0 0.00000 0.01376 0.00000 0.00000 -0.03306
|
|
33 8D+1 0.00000 0.00000 0.02090 0.00000 0.00000
|
|
34 8D-1 -0.00858 0.00000 0.00000 0.02090 0.00000
|
|
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 7PX 0.24267
|
|
12 7PY 0.00000 0.24267
|
|
13 7PZ 0.00000 0.00000 0.06964
|
|
14 8D 0 0.00000 0.00000 -0.01920 0.00590
|
|
15 8D+1 -0.00510 0.00000 0.00000 0.00000 0.00122
|
|
16 8D-1 0.00000 -0.00510 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 Cl 1S 0.00000 0.00000 0.00136 0.00141 0.00000
|
|
20 2S 0.00000 0.00000 -0.00557 -0.00495 0.00000
|
|
21 3S 0.00000 0.00000 0.00703 0.00819 0.00000
|
|
22 4S 0.00000 0.00000 0.02534 0.00363 0.00000
|
|
23 5PX 0.01943 0.00000 0.00000 0.00000 0.00858
|
|
24 5PY 0.00000 0.01943 0.00000 0.00000 0.00000
|
|
25 5PZ 0.00000 0.00000 0.04942 -0.01376 0.00000
|
|
26 6PX -0.05100 0.00000 0.00000 0.00000 -0.02090
|
|
27 6PY 0.00000 -0.05100 0.00000 0.00000 0.00000
|
|
28 6PZ 0.00000 0.00000 -0.11812 0.03306 0.00000
|
|
29 7PX -0.05389 0.00000 0.00000 0.00000 -0.01488
|
|
30 7PY 0.00000 -0.05389 0.00000 0.00000 0.00000
|
|
31 7PZ 0.00000 0.00000 -0.06853 0.01869 0.00000
|
|
32 8D 0 0.00000 0.00000 -0.01869 0.00566 0.00000
|
|
33 8D+1 0.01488 0.00000 0.00000 0.00000 -0.00090
|
|
34 8D-1 0.00000 0.01488 0.00000 0.00000 0.00000
|
|
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
16 8D-1 0.00122
|
|
17 8D+2 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000
|
|
19 2 Cl 1S 0.00000 0.00000 0.00000 1.08796
|
|
20 2S 0.00000 0.00000 0.00000 -0.32009 1.16687
|
|
21 3S 0.00000 0.00000 0.00000 0.03422 -0.11912
|
|
22 4S 0.00000 0.00000 0.00000 0.05050 -0.18413
|
|
23 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 5PY 0.00858 0.00000 0.00000 0.00000 0.00000
|
|
25 5PZ 0.00000 0.00000 0.00000 0.00264 -0.00944
|
|
26 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 6PY -0.02090 0.00000 0.00000 0.00000 0.00000
|
|
28 6PZ 0.00000 0.00000 0.00000 -0.00639 0.02356
|
|
29 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 7PY -0.01488 0.00000 0.00000 0.00000 0.00000
|
|
31 7PZ 0.00000 0.00000 0.00000 -0.00337 0.01198
|
|
32 8D 0 0.00000 0.00000 0.00000 0.00010 -0.00032
|
|
33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 8D-1 -0.00090 0.00000 0.00000 0.00000 0.00000
|
|
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
21 3S 0.26435
|
|
22 4S 0.29093 0.32858
|
|
23 5PX 0.00000 0.00000 1.07344
|
|
24 5PY 0.00000 0.00000 0.00000 1.07344
|
|
25 5PZ 0.01690 0.03131 0.00000 0.00000 1.03566
|
|
26 6PX 0.00000 0.00000 -0.18110 0.00000 0.00000
|
|
27 6PY 0.00000 0.00000 0.00000 -0.18110 0.00000
|
|
28 6PZ -0.03915 -0.07687 0.00000 0.00000 -0.08698
|
|
29 7PX 0.00000 0.00000 -0.13188 0.00000 0.00000
|
|
30 7PY 0.00000 0.00000 0.00000 -0.13188 0.00000
|
|
31 7PZ -0.02455 -0.04536 0.00000 0.00000 -0.05043
|
|
32 8D 0 0.00005 -0.00577 0.00000 0.00000 -0.01415
|
|
33 8D+1 0.00000 0.00000 -0.00315 0.00000 0.00000
|
|
34 8D-1 0.00000 0.00000 0.00000 -0.00315 0.00000
|
|
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
26 6PX 0.44508
|
|
27 6PY 0.00000 0.44508
|
|
28 6PZ 0.00000 0.00000 0.21432
|
|
29 7PX 0.32788 0.00000 0.00000 0.24267
|
|
30 7PY 0.00000 0.32788 0.00000 0.00000 0.24267
|
|
31 7PZ 0.00000 0.00000 0.12142 0.00000 0.00000
|
|
32 8D 0 0.00000 0.00000 0.03461 0.00000 0.00000
|
|
33 8D+1 0.00840 0.00000 0.00000 0.00510 0.00000
|
|
34 8D-1 0.00000 0.00840 0.00000 0.00000 0.00510
|
|
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 32 33 34 35
|
|
31 7PZ 0.06964
|
|
32 8D 0 0.01920 0.00590
|
|
33 8D+1 0.00000 0.00000 0.00122
|
|
34 8D-1 0.00000 0.00000 0.00000 0.00122
|
|
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36
|
|
36 8D-2 0.00000
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 Cl 1S 1.08796
|
|
2 2S -0.32009 1.16687
|
|
3 3S 0.03422 -0.11912 0.26435
|
|
4 4S 0.05050 -0.18413 0.29093 0.32858
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 1.07344
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ -0.00264 0.00944 -0.01690 -0.03131 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 -0.18110
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00639 -0.02356 0.03915 0.07687 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 -0.13188
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00337 -0.01198 0.02455 0.04536 0.00000
|
|
14 8D 0 0.00010 -0.00032 0.00005 -0.00577 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00315
|
|
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 Cl 1S -0.00024 0.00097 -0.00164 -0.00477 0.00000
|
|
20 2S 0.00097 -0.00413 0.00589 0.01799 0.00000
|
|
21 3S -0.00164 0.00589 -0.01273 -0.02688 0.00000
|
|
22 4S -0.00477 0.01799 -0.02688 -0.03904 0.00000
|
|
23 5PX 0.00000 0.00000 0.00000 0.00000 -0.00530
|
|
24 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 5PZ -0.00133 0.00457 -0.00736 0.00484 0.00000
|
|
26 6PX 0.00000 0.00000 0.00000 0.00000 0.01447
|
|
27 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 6PZ 0.00245 -0.00836 0.01325 -0.01634 0.00000
|
|
29 7PX 0.00000 0.00000 0.00000 0.00000 0.01943
|
|
30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 7PZ -0.00136 0.00557 -0.00703 -0.02534 0.00000
|
|
32 8D 0 0.00141 -0.00495 0.00819 0.00363 0.00000
|
|
33 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00858
|
|
34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 5PY 1.07344
|
|
7 5PZ 0.00000 1.03566
|
|
8 6PX 0.00000 0.00000 0.44508
|
|
9 6PY -0.18110 0.00000 0.00000 0.44508
|
|
10 6PZ 0.00000 -0.08698 0.00000 0.00000 0.21432
|
|
11 7PX 0.00000 0.00000 0.32788 0.00000 0.00000
|
|
12 7PY -0.13188 0.00000 0.00000 0.32788 0.00000
|
|
13 7PZ 0.00000 -0.05043 0.00000 0.00000 0.12142
|
|
14 8D 0 0.00000 0.01415 0.00000 0.00000 -0.03461
|
|
15 8D+1 0.00000 0.00000 -0.00840 0.00000 0.00000
|
|
16 8D-1 0.00315 0.00000 0.00000 -0.00840 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 Cl 1S 0.00000 0.00133 0.00000 0.00000 -0.00245
|
|
20 2S 0.00000 -0.00457 0.00000 0.00000 0.00836
|
|
21 3S 0.00000 0.00736 0.00000 0.00000 -0.01325
|
|
22 4S 0.00000 -0.00484 0.00000 0.00000 0.01634
|
|
23 5PX 0.00000 0.00000 0.01447 0.00000 0.00000
|
|
24 5PY -0.00530 0.00000 0.00000 0.01447 0.00000
|
|
25 5PZ 0.00000 -0.03567 0.00000 0.00000 0.08542
|
|
26 6PX 0.00000 0.00000 -0.03898 0.00000 0.00000
|
|
27 6PY 0.01447 0.00000 0.00000 -0.03898 0.00000
|
|
28 6PZ 0.00000 0.08542 0.00000 0.00000 -0.20435
|
|
29 7PX 0.00000 0.00000 -0.05100 0.00000 0.00000
|
|
30 7PY 0.01943 0.00000 0.00000 -0.05100 0.00000
|
|
31 7PZ 0.00000 0.04942 0.00000 0.00000 -0.11812
|
|
32 8D 0 0.00000 0.01376 0.00000 0.00000 -0.03306
|
|
33 8D+1 0.00000 0.00000 0.02090 0.00000 0.00000
|
|
34 8D-1 -0.00858 0.00000 0.00000 0.02090 0.00000
|
|
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 7PX 0.24267
|
|
12 7PY 0.00000 0.24267
|
|
13 7PZ 0.00000 0.00000 0.06964
|
|
14 8D 0 0.00000 0.00000 -0.01920 0.00590
|
|
15 8D+1 -0.00510 0.00000 0.00000 0.00000 0.00122
|
|
16 8D-1 0.00000 -0.00510 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 Cl 1S 0.00000 0.00000 0.00136 0.00141 0.00000
|
|
20 2S 0.00000 0.00000 -0.00557 -0.00495 0.00000
|
|
21 3S 0.00000 0.00000 0.00703 0.00819 0.00000
|
|
22 4S 0.00000 0.00000 0.02534 0.00363 0.00000
|
|
23 5PX 0.01943 0.00000 0.00000 0.00000 0.00858
|
|
24 5PY 0.00000 0.01943 0.00000 0.00000 0.00000
|
|
25 5PZ 0.00000 0.00000 0.04942 -0.01376 0.00000
|
|
26 6PX -0.05100 0.00000 0.00000 0.00000 -0.02090
|
|
27 6PY 0.00000 -0.05100 0.00000 0.00000 0.00000
|
|
28 6PZ 0.00000 0.00000 -0.11812 0.03306 0.00000
|
|
29 7PX -0.05389 0.00000 0.00000 0.00000 -0.01488
|
|
30 7PY 0.00000 -0.05389 0.00000 0.00000 0.00000
|
|
31 7PZ 0.00000 0.00000 -0.06853 0.01869 0.00000
|
|
32 8D 0 0.00000 0.00000 -0.01869 0.00566 0.00000
|
|
33 8D+1 0.01488 0.00000 0.00000 0.00000 -0.00090
|
|
34 8D-1 0.00000 0.01488 0.00000 0.00000 0.00000
|
|
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
16 8D-1 0.00122
|
|
17 8D+2 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000
|
|
19 2 Cl 1S 0.00000 0.00000 0.00000 1.08796
|
|
20 2S 0.00000 0.00000 0.00000 -0.32009 1.16687
|
|
21 3S 0.00000 0.00000 0.00000 0.03422 -0.11912
|
|
22 4S 0.00000 0.00000 0.00000 0.05050 -0.18413
|
|
23 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 5PY 0.00858 0.00000 0.00000 0.00000 0.00000
|
|
25 5PZ 0.00000 0.00000 0.00000 0.00264 -0.00944
|
|
26 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 6PY -0.02090 0.00000 0.00000 0.00000 0.00000
|
|
28 6PZ 0.00000 0.00000 0.00000 -0.00639 0.02356
|
|
29 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 7PY -0.01488 0.00000 0.00000 0.00000 0.00000
|
|
31 7PZ 0.00000 0.00000 0.00000 -0.00337 0.01198
|
|
32 8D 0 0.00000 0.00000 0.00000 0.00010 -0.00032
|
|
33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 8D-1 -0.00090 0.00000 0.00000 0.00000 0.00000
|
|
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
21 3S 0.26435
|
|
22 4S 0.29093 0.32858
|
|
23 5PX 0.00000 0.00000 1.07344
|
|
24 5PY 0.00000 0.00000 0.00000 1.07344
|
|
25 5PZ 0.01690 0.03131 0.00000 0.00000 1.03566
|
|
26 6PX 0.00000 0.00000 -0.18110 0.00000 0.00000
|
|
27 6PY 0.00000 0.00000 0.00000 -0.18110 0.00000
|
|
28 6PZ -0.03915 -0.07687 0.00000 0.00000 -0.08698
|
|
29 7PX 0.00000 0.00000 -0.13188 0.00000 0.00000
|
|
30 7PY 0.00000 0.00000 0.00000 -0.13188 0.00000
|
|
31 7PZ -0.02455 -0.04536 0.00000 0.00000 -0.05043
|
|
32 8D 0 0.00005 -0.00577 0.00000 0.00000 -0.01415
|
|
33 8D+1 0.00000 0.00000 -0.00315 0.00000 0.00000
|
|
34 8D-1 0.00000 0.00000 0.00000 -0.00315 0.00000
|
|
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
26 6PX 0.44508
|
|
27 6PY 0.00000 0.44508
|
|
28 6PZ 0.00000 0.00000 0.21432
|
|
29 7PX 0.32788 0.00000 0.00000 0.24267
|
|
30 7PY 0.00000 0.32788 0.00000 0.00000 0.24267
|
|
31 7PZ 0.00000 0.00000 0.12142 0.00000 0.00000
|
|
32 8D 0 0.00000 0.00000 0.03461 0.00000 0.00000
|
|
33 8D+1 0.00840 0.00000 0.00000 0.00510 0.00000
|
|
34 8D-1 0.00000 0.00840 0.00000 0.00000 0.00510
|
|
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 32 33 34 35
|
|
31 7PZ 0.06964
|
|
32 8D 0 0.01920 0.00590
|
|
33 8D+1 0.00000 0.00000 0.00122
|
|
34 8D-1 0.00000 0.00000 0.00000 0.00122
|
|
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36
|
|
36 8D-2 0.00000
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 Cl 1S 2.17592
|
|
2 2S -0.17685 2.33374
|
|
3 3S -0.00360 -0.03943 0.52871
|
|
4 4S 0.00468 -0.11327 0.49085 0.65716
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 2.14687
|
|
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 -0.12322
|
|
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 -0.02362
|
|
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 Cl 1S 0.00000 0.00000 0.00000 -0.00003 0.00000
|
|
20 2S 0.00000 0.00000 0.00001 0.00078 0.00000
|
|
21 3S 0.00000 0.00001 -0.00076 -0.00627 0.00000
|
|
22 4S -0.00003 0.00078 -0.00627 -0.01912 0.00000
|
|
23 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 5PZ 0.00000 0.00000 -0.00002 0.00013 0.00000
|
|
26 6PX 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
27 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 6PZ 0.00000 -0.00005 0.00163 -0.00472 0.00000
|
|
29 7PX 0.00000 0.00000 0.00000 0.00000 0.00038
|
|
30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 7PZ -0.00003 0.00095 -0.00450 -0.02337 0.00000
|
|
32 8D 0 0.00000 -0.00006 0.00142 0.00083 0.00000
|
|
33 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00002
|
|
34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 5PY 2.14687
|
|
7 5PZ 0.00000 2.07132
|
|
8 6PX 0.00000 0.00000 0.89016
|
|
9 6PY -0.12322 0.00000 0.00000 0.89016
|
|
10 6PZ 0.00000 -0.05918 0.00000 0.00000 0.42865
|
|
11 7PX 0.00000 0.00000 0.40617 0.00000 0.00000
|
|
12 7PY -0.02362 0.00000 0.00000 0.40617 0.00000
|
|
13 7PZ 0.00000 -0.00903 0.00000 0.00000 0.15041
|
|
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 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 2S 0.00000 0.00000 0.00000 0.00000 -0.00005
|
|
21 3S 0.00000 -0.00002 0.00000 0.00000 0.00163
|
|
22 4S 0.00000 0.00013 0.00000 0.00000 -0.00472
|
|
23 5PX 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
24 5PY 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
25 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00084
|
|
26 6PX 0.00000 0.00000 -0.00130 0.00000 0.00000
|
|
27 6PY 0.00001 0.00000 0.00000 -0.00130 0.00000
|
|
28 6PZ 0.00000 -0.00084 0.00000 0.00000 0.04683
|
|
29 7PX 0.00000 0.00000 -0.01020 0.00000 0.00000
|
|
30 7PY 0.00038 0.00000 0.00000 -0.01020 0.00000
|
|
31 7PZ 0.00000 -0.00331 0.00000 0.00000 0.06239
|
|
32 8D 0 0.00000 -0.00025 0.00000 0.00000 0.00991
|
|
33 8D+1 0.00000 0.00000 0.00172 0.00000 0.00000
|
|
34 8D-1 -0.00002 0.00000 0.00000 0.00172 0.00000
|
|
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 7PX 0.48535
|
|
12 7PY 0.00000 0.48535
|
|
13 7PZ 0.00000 0.00000 0.13929
|
|
14 8D 0 0.00000 0.00000 0.00000 0.01180
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00244
|
|
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 Cl 1S 0.00000 0.00000 -0.00003 0.00000 0.00000
|
|
20 2S 0.00000 0.00000 0.00095 -0.00006 0.00000
|
|
21 3S 0.00000 0.00000 -0.00450 0.00142 0.00000
|
|
22 4S 0.00000 0.00000 -0.02337 0.00083 0.00000
|
|
23 5PX 0.00038 0.00000 0.00000 0.00000 -0.00002
|
|
24 5PY 0.00000 0.00038 0.00000 0.00000 0.00000
|
|
25 5PZ 0.00000 0.00000 -0.00331 -0.00025 0.00000
|
|
26 6PX -0.01020 0.00000 0.00000 0.00000 0.00172
|
|
27 6PY 0.00000 -0.01020 0.00000 0.00000 0.00000
|
|
28 6PZ 0.00000 0.00000 0.06239 0.00991 0.00000
|
|
29 7PX -0.03324 0.00000 0.00000 0.00000 0.00355
|
|
30 7PY 0.00000 -0.03324 0.00000 0.00000 0.00000
|
|
31 7PZ 0.00000 0.00000 0.05718 0.00439 0.00000
|
|
32 8D 0 0.00000 0.00000 0.00439 0.00213 0.00000
|
|
33 8D+1 0.00355 0.00000 0.00000 0.00000 0.00018
|
|
34 8D-1 0.00000 0.00355 0.00000 0.00000 0.00000
|
|
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
16 8D-1 0.00244
|
|
17 8D+2 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000
|
|
19 2 Cl 1S 0.00000 0.00000 0.00000 2.17592
|
|
20 2S 0.00000 0.00000 0.00000 -0.17685 2.33374
|
|
21 3S 0.00000 0.00000 0.00000 -0.00360 -0.03943
|
|
22 4S 0.00000 0.00000 0.00000 0.00468 -0.11327
|
|
23 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 5PY -0.00002 0.00000 0.00000 0.00000 0.00000
|
|
25 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 6PY 0.00172 0.00000 0.00000 0.00000 0.00000
|
|
28 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 7PY 0.00355 0.00000 0.00000 0.00000 0.00000
|
|
31 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 8D-1 0.00018 0.00000 0.00000 0.00000 0.00000
|
|
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
21 3S 0.52871
|
|
22 4S 0.49085 0.65716
|
|
23 5PX 0.00000 0.00000 2.14687
|
|
24 5PY 0.00000 0.00000 0.00000 2.14687
|
|
25 5PZ 0.00000 0.00000 0.00000 0.00000 2.07132
|
|
26 6PX 0.00000 0.00000 -0.12322 0.00000 0.00000
|
|
27 6PY 0.00000 0.00000 0.00000 -0.12322 0.00000
|
|
28 6PZ 0.00000 0.00000 0.00000 0.00000 -0.05918
|
|
29 7PX 0.00000 0.00000 -0.02362 0.00000 0.00000
|
|
30 7PY 0.00000 0.00000 0.00000 -0.02362 0.00000
|
|
31 7PZ 0.00000 0.00000 0.00000 0.00000 -0.00903
|
|
32 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
26 6PX 0.89016
|
|
27 6PY 0.00000 0.89016
|
|
28 6PZ 0.00000 0.00000 0.42865
|
|
29 7PX 0.40617 0.00000 0.00000 0.48535
|
|
30 7PY 0.00000 0.40617 0.00000 0.00000 0.48535
|
|
31 7PZ 0.00000 0.00000 0.15041 0.00000 0.00000
|
|
32 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 32 33 34 35
|
|
31 7PZ 0.13929
|
|
32 8D 0 0.00000 0.01180
|
|
33 8D+1 0.00000 0.00000 0.00244
|
|
34 8D-1 0.00000 0.00000 0.00000 0.00244
|
|
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36
|
|
36 8D-2 0.00000
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 Cl 1S 2.00009 1.00005 1.00005 0.00000
|
|
2 2S 2.00583 1.00292 1.00292 0.00000
|
|
3 3S 0.96804 0.48402 0.48402 0.00000
|
|
4 4S 0.98765 0.49383 0.49383 0.00000
|
|
5 5PX 2.00040 1.00020 1.00020 0.00000
|
|
6 5PY 2.00040 1.00020 1.00020 0.00000
|
|
7 5PZ 1.99882 0.99941 0.99941 0.00000
|
|
8 6PX 1.16335 0.58168 0.58168 0.00000
|
|
9 6PY 1.16335 0.58168 0.58168 0.00000
|
|
10 6PZ 0.63503 0.31751 0.31751 0.00000
|
|
11 7PX 0.82839 0.41419 0.41419 0.00000
|
|
12 7PY 0.82839 0.41419 0.41419 0.00000
|
|
13 7PZ 0.37436 0.18718 0.18718 0.00000
|
|
14 8D 0 0.03017 0.01509 0.01509 0.00000
|
|
15 8D+1 0.00786 0.00393 0.00393 0.00000
|
|
16 8D-1 0.00786 0.00393 0.00393 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000
|
|
19 2 Cl 1S 2.00009 1.00005 1.00005 0.00000
|
|
20 2S 2.00583 1.00292 1.00292 0.00000
|
|
21 3S 0.96804 0.48402 0.48402 0.00000
|
|
22 4S 0.98765 0.49383 0.49383 0.00000
|
|
23 5PX 2.00040 1.00020 1.00020 0.00000
|
|
24 5PY 2.00040 1.00020 1.00020 0.00000
|
|
25 5PZ 1.99882 0.99941 0.99941 0.00000
|
|
26 6PX 1.16335 0.58168 0.58168 0.00000
|
|
27 6PY 1.16335 0.58168 0.58168 0.00000
|
|
28 6PZ 0.63503 0.31751 0.31751 0.00000
|
|
29 7PX 0.82839 0.41419 0.41419 0.00000
|
|
30 7PY 0.82839 0.41419 0.41419 0.00000
|
|
31 7PZ 0.37436 0.18718 0.18718 0.00000
|
|
32 8D 0 0.03017 0.01509 0.01509 0.00000
|
|
33 8D+1 0.00786 0.00393 0.00393 0.00000
|
|
34 8D-1 0.00786 0.00393 0.00393 0.00000
|
|
35 8D+2 0.00000 0.00000 0.00000 0.00000
|
|
36 8D-2 0.00000 0.00000 0.00000 0.00000
|
|
Condensed to atoms (all electrons):
|
|
1 2
|
|
1 Cl 16.922715 0.077285
|
|
2 Cl 0.077285 16.922715
|
|
Atomic-Atomic Spin Densities.
|
|
1 2
|
|
1 Cl 0.000000 0.000000
|
|
2 Cl 0.000000 0.000000
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 Cl 0.000000 0.000000
|
|
2 Cl 0.000000 0.000000
|
|
Sum of Mulliken charges = 0.00000 0.00000
|
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
|
1 2
|
|
1 Cl 0.000000 0.000000
|
|
2 Cl 0.000000 0.000000
|
|
Electronic spatial extent (au): <R**2>= 177.9257
|
|
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= -25.5401 YY= -25.5401 ZZ= -22.2243
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -1.1053 YY= -1.1053 ZZ= 2.2105
|
|
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= -27.5738 YYYY= -27.5738 ZZZZ= -151.8150 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -9.1913 XXZZ= -34.8585 YYZZ= -34.8585
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 7.584109110850D+01 E-N=-2.339903072263D+03 KE= 9.190747799908D+02
|
|
Symmetry AG KE= 3.695468650429D+02
|
|
Symmetry B1G KE= 3.889564503872D-35
|
|
Symmetry B2G KE= 4.633552894602D+01
|
|
Symmetry B3G KE= 4.633552894602D+01
|
|
Symmetry AU KE= 8.016593626367D-35
|
|
Symmetry B1U KE= 3.656842357618D+02
|
|
Symmetry B2U KE= 4.558631064705D+01
|
|
Symmetry B3U KE= 4.558631064705D+01
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 (SGG)--O -104.895228 137.133433
|
|
2 (SGU)--O -104.895226 137.134079
|
|
3 (SGG)--O -10.619479 21.793525
|
|
4 (SGU)--O -10.619375 21.791399
|
|
5 (SGG)--O -8.087567 20.615406
|
|
6 (SGU)--O -8.087361 20.623506
|
|
7 (PIU)--O -8.082156 20.652826
|
|
8 (PIU)--O -8.082156 20.652826
|
|
9 (PIG)--O -8.082148 20.654553
|
|
10 (PIG)--O -8.082148 20.654553
|
|
11 (SGG)--O -1.215576 2.809090
|
|
12 (SGU)--O -1.020113 3.293135
|
|
13 (SGG)--O -0.591726 2.421979
|
|
14 (PIU)--O -0.566098 2.140329
|
|
15 (PIU)--O -0.566098 2.140329
|
|
16 (PIG)--O -0.447719 2.513211
|
|
17 (PIG)--O -0.447719 2.513211
|
|
18 (SGU)--V 0.031405 2.662832
|
|
19 (SGG)--V 0.621936 1.871629
|
|
20 (SGU)--V 0.679000 3.407074
|
|
21 (PIU)--V 0.703808 3.172979
|
|
22 (PIU)--V 0.703808 3.172979
|
|
23 (PIG)--V 0.758687 3.026127
|
|
24 (PIG)--V 0.758687 3.026127
|
|
25 (SGG)--V 0.763289 3.552473
|
|
26 (PIU)--V 0.786123 2.005035
|
|
27 (PIU)--V 0.786123 2.005035
|
|
28 (DLTG)--V 0.915625 2.066898
|
|
29 (DLTG)--V 0.915625 2.066898
|
|
30 (SGU)--V 0.964252 3.445144
|
|
31 (DLTU)--V 0.972406 2.133962
|
|
32 (DLTU)--V 0.972406 2.133962
|
|
33 (SGG)--V 1.058591 3.756223
|
|
34 (PIG)--V 1.162102 2.419200
|
|
35 (PIG)--V 1.162102 2.419200
|
|
36 (SGU)--V 1.623438 3.175315
|
|
Total kinetic energy from orbitals= 9.190747799908D+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 Cl(35) 0.00000 0.00000 0.00000 0.00000
|
|
--------------------------------------------------------
|
|
Center ---- Spin Dipole Couplings ----
|
|
3XX-RR 3YY-RR 3ZZ-RR
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
2 Atom 0.000000 0.000000 0.000000
|
|
--------------------------------------------------------
|
|
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
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Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
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Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
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1 Cl(35) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
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Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
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Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
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2 Cl(35) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
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Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
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---------------------------------------------------------------------------------
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No NMR shielding tensors so no spin-rotation constants.
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Leave Link 601 at Mon Mar 25 23:53:44 2019, MaxMem= 33554432 cpu: 0.2
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
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1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\Cl2\LOOS\25-Mar-2019\0\\
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#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\Cl\Cl,1,2.01648224\\Ver
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sion=ES64L-G09RevD.01\State=1-SGG\HF=-918.9609461\MP2=-919.2318934\MP3
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=-919.2563979\PUHF=-918.9609461\PMP2-0=-919.2318934\MP4SDQ=-919.257489
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4\CCSD=-919.2575064\CCSD(T)=-919.2639061\RMSD=1.057e-09\PG=D*H [C*(Cl1
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.Cl1)]\\@
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... THE UNIVERSE IS NOT ONLY QUEERER THAN WE SUPPOSE,
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BUT QUEERER THAN WE CAN SUPPOSE ...
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-- J. B. S. HALDANE
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Job cpu time: 0 days 0 hours 0 minutes 12.9 seconds.
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File lengths (MBytes): RWF= 55 Int= 0 D2E= 0 Chk= 1 Scr= 1
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Normal termination of Gaussian 09 at Mon Mar 25 23:53:44 2019.
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