2439 lines
148 KiB
Plaintext
2439 lines
148 KiB
Plaintext
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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/43352/Gau-7230.inp" -scrdir="/mnt/beegfs/tmpdir/43352/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 7231.
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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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5-Apr-2019
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******************************************
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-----------------------------------------------------------------
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#p ROCCSD(T,FreezeInnerNobleGasCore) aug-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=16,7=10,11=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=3/1,4;
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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 Fri Apr 5 15:34:15 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 Fri Apr 5 15:34:15 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 Fri Apr 5 15:34:15 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: Aug-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 78 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 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.963081677229
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0.6080000000D-01 0.1000000000D+01
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Atom Cl1 Shell 6 P 6 bf 6 - 8 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 7 P 6 bf 9 - 11 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 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.963081677229
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0.1620000000D+00 0.1000000000D+01
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Atom Cl1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.963081677229
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0.4660000000D-01 0.1000000000D+01
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Atom Cl1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.963081677229
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0.6000000000D+00 0.1000000000D+01
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Atom Cl1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.963081677229
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0.1960000000D+00 0.1000000000D+01
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Atom O2 Shell 12 S 7 bf 28 - 28 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 13 S 7 bf 29 - 29 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 14 S 1 bf 30 - 30 0.000000000000 0.000000000000 -2.046548564111
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0.3023000000D+00 0.1000000000D+01
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Atom O2 Shell 15 S 1 bf 31 - 31 0.000000000000 0.000000000000 -2.046548564111
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0.7896000000D-01 0.1000000000D+01
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Atom O2 Shell 16 P 3 bf 32 - 34 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 17 P 1 bf 35 - 37 0.000000000000 0.000000000000 -2.046548564111
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0.2753000000D+00 0.1000000000D+01
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Atom O2 Shell 18 P 1 bf 38 - 40 0.000000000000 0.000000000000 -2.046548564111
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0.6856000000D-01 0.1000000000D+01
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Atom O2 Shell 19 D 1 bf 41 - 45 0.000000000000 0.000000000000 -2.046548564111
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0.1185000000D+01 0.1000000000D+01
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Atom O2 Shell 20 D 1 bf 46 - 50 0.000000000000 0.000000000000 -2.046548564111
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0.3320000000D+00 0.1000000000D+01
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There are 28 symmetry adapted cartesian basis functions of A1 symmetry.
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There are 4 symmetry adapted cartesian basis functions of A2 symmetry.
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There are 11 symmetry adapted cartesian basis functions of B1 symmetry.
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There are 11 symmetry adapted cartesian basis functions of B2 symmetry.
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There are 24 symmetry adapted basis functions of A1 symmetry.
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There are 4 symmetry adapted basis functions of A2 symmetry.
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There are 11 symmetry adapted basis functions of B1 symmetry.
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There are 11 symmetry adapted basis functions of B2 symmetry.
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50 basis functions, 124 primitive gaussians, 54 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 Fri Apr 5 15:34:15 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
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NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
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NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
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One-electron integrals computed using PRISM.
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NBasis= 50 RedAO= T EigKep= 7.09D-03 NBF= 24 4 11 11
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NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 24 4 11 11
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Leave Link 302 at Fri Apr 5 15:34:15 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 Fri Apr 5 15:34:15 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 4.66D-02 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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||
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Harris En= -533.805698905125
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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) (SG) (PI) (PI) (DLTA)
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(DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA)
|
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(DLTA) (SG) (PI) (PI) (PI) (PI) (DLTA) (DLTA)
|
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(SG) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI)
|
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(PI) (SG)
|
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Leave Link 401 at Fri Apr 5 15:34:15 2019, MaxMem= 33554432 cpu: 0.1
|
||
|
(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=1702078.
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IVT= 28092 IEndB= 28092 NGot= 33554432 MDV= 33088585
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LenX= 33088585 LenY= 33085228
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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= 1275 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
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Petite list used in FoFCou.
|
||
|
|
||
|
Cycle 1 Pass 1 IDiag 1:
|
||
|
E= -534.124647486295
|
||
|
DIIS: error= 4.37D-02 at cycle 1 NSaved= 1.
|
||
|
NSaved= 1 IEnMin= 1 EnMin= -534.124647486295 IErMin= 1 ErrMin= 4.37D-02
|
||
|
ErrMax= 4.37D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-01 BMatP= 1.52D-01
|
||
|
IDIUse=3 WtCom= 5.63D-01 WtEn= 4.37D-01
|
||
|
Coeff-Com: 0.100D+01
|
||
|
Coeff-En: 0.100D+01
|
||
|
Coeff: 0.100D+01
|
||
|
Gap= 0.276 Goal= None Shift= 0.000
|
||
|
GapD= 0.276 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
|
||
|
Damping current iteration by 5.00D-01
|
||
|
RMSDP=8.98D-03 MaxDP=2.12D-01 OVMax= 1.74D-01
|
||
|
|
||
|
Cycle 2 Pass 1 IDiag 1:
|
||
|
E= -534.166984080131 Delta-E= -0.042336593836 Rises=F Damp=T
|
||
|
DIIS: error= 2.19D-02 at cycle 2 NSaved= 2.
|
||
|
NSaved= 2 IEnMin= 2 EnMin= -534.166984080131 IErMin= 2 ErrMin= 2.19D-02
|
||
|
ErrMax= 2.19D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.83D-02 BMatP= 1.52D-01
|
||
|
IDIUse=3 WtCom= 7.81D-01 WtEn= 2.19D-01
|
||
|
Coeff-Com: 0.590D-01 0.941D+00
|
||
|
Coeff-En: 0.828D-01 0.917D+00
|
||
|
Coeff: 0.642D-01 0.936D+00
|
||
|
Gap= 0.252 Goal= None Shift= 0.000
|
||
|
RMSDP=3.15D-03 MaxDP=4.90D-02 DE=-4.23D-02 OVMax= 1.84D-01
|
||
|
|
||
|
Cycle 3 Pass 1 IDiag 1:
|
||
|
E= -534.233251488791 Delta-E= -0.066267408660 Rises=F Damp=F
|
||
|
DIIS: error= 8.23D-03 at cycle 3 NSaved= 3.
|
||
|
NSaved= 3 IEnMin= 3 EnMin= -534.233251488791 IErMin= 3 ErrMin= 8.23D-03
|
||
|
ErrMax= 8.23D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-03 BMatP= 2.83D-02
|
||
|
IDIUse=3 WtCom= 9.18D-01 WtEn= 8.23D-02
|
||
|
Coeff-Com: -0.770D-01 0.169D+00 0.908D+00
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: -0.707D-01 0.155D+00 0.915D+00
|
||
|
Gap= 0.240 Goal= None Shift= 0.000
|
||
|
RMSDP=2.41D-03 MaxDP=5.74D-02 DE=-6.63D-02 OVMax= 6.38D-02
|
||
|
|
||
|
Cycle 4 Pass 1 IDiag 1:
|
||
|
E= -534.245721547122 Delta-E= -0.012470058331 Rises=F Damp=F
|
||
|
DIIS: error= 7.67D-03 at cycle 4 NSaved= 4.
|
||
|
NSaved= 4 IEnMin= 4 EnMin= -534.245721547122 IErMin= 4 ErrMin= 7.67D-03
|
||
|
ErrMax= 7.67D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.40D-03 BMatP= 2.27D-03
|
||
|
IDIUse=3 WtCom= 1.02D-01 WtEn= 8.98D-01
|
||
|
Coeff-Com: 0.887D-01-0.183D+00 0.247D+00 0.847D+00
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: 0.909D-02-0.187D-01 0.253D-01 0.984D+00
|
||
|
Gap= 0.248 Goal= None Shift= 0.000
|
||
|
RMSDP=1.71D-03 MaxDP=2.74D-02 DE=-1.25D-02 OVMax= 4.56D-02
|
||
|
|
||
|
Cycle 5 Pass 1 IDiag 1:
|
||
|
E= -534.253349029624 Delta-E= -0.007627482502 Rises=F Damp=F
|
||
|
DIIS: error= 1.86D-03 at cycle 5 NSaved= 5.
|
||
|
NSaved= 5 IEnMin= 5 EnMin= -534.253349029624 IErMin= 5 ErrMin= 1.86D-03
|
||
|
ErrMax= 1.86D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.05D-04 BMatP= 2.27D-03
|
||
|
IDIUse=3 WtCom= 9.81D-01 WtEn= 1.86D-02
|
||
|
Coeff-Com: 0.312D-01-0.594D-01 0.521D-01 0.400D+00 0.577D+00
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: 0.306D-01-0.583D-01 0.512D-01 0.392D+00 0.584D+00
|
||
|
Gap= 0.234 Goal= None Shift= 0.000
|
||
|
RMSDP=1.09D-03 MaxDP=2.95D-02 DE=-7.63D-03 OVMax= 1.93D-02
|
||
|
|
||
|
Cycle 6 Pass 1 IDiag 1:
|
||
|
E= -534.256654019694 Delta-E= -0.003304990069 Rises=F Damp=F
|
||
|
DIIS: error= 5.25D-03 at cycle 6 NSaved= 6.
|
||
|
NSaved= 6 IEnMin= 6 EnMin= -534.256654019694 IErMin= 5 ErrMin= 1.86D-03
|
||
|
ErrMax= 5.25D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-03 BMatP= 3.05D-04
|
||
|
IDIUse=3 WtCom= 9.81D-01 WtEn= 1.86D-02
|
||
|
Coeff-Com: 0.417D-01-0.776D-01 0.941D-01 0.226D+00 0.385D+00 0.331D+00
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: 0.409D-01-0.762D-01 0.924D-01 0.222D+00 0.378D+00 0.343D+00
|
||
|
Gap= 0.234 Goal= None Shift= 0.000
|
||
|
RMSDP=3.08D-04 MaxDP=6.41D-03 DE=-3.30D-03 OVMax= 4.49D-03
|
||
|
|
||
|
Cycle 7 Pass 1 IDiag 1:
|
||
|
E= -534.257853147336 Delta-E= -0.001199127642 Rises=F Damp=F
|
||
|
DIIS: error= 4.78D-03 at cycle 7 NSaved= 7.
|
||
|
NSaved= 7 IEnMin= 7 EnMin= -534.257853147336 IErMin= 5 ErrMin= 1.86D-03
|
||
|
ErrMax= 4.78D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-03 BMatP= 3.05D-04
|
||
|
IDIUse=3 WtCom= 9.81D-01 WtEn= 1.86D-02
|
||
|
Coeff-Com: 0.334D-01-0.621D-01 0.172D+00 0.111D+00-0.979D-01-0.418D+01
|
||
|
Coeff-Com: 0.502D+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: 0.328D-01-0.609D-01 0.169D+00 0.109D+00-0.961D-01-0.410D+01
|
||
|
Coeff: 0.495D+01
|
||
|
Gap= 0.242 Goal= None Shift= 0.000
|
||
|
RMSDP=1.26D-03 MaxDP=2.44D-02 DE=-1.20D-03 OVMax= 1.94D-02
|
||
|
|
||
|
Cycle 8 Pass 1 IDiag 1:
|
||
|
E= -534.261469467343 Delta-E= -0.003616320008 Rises=F Damp=F
|
||
|
DIIS: error= 2.43D-03 at cycle 8 NSaved= 8.
|
||
|
NSaved= 8 IEnMin= 8 EnMin= -534.261469467343 IErMin= 5 ErrMin= 1.86D-03
|
||
|
ErrMax= 2.43D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.27D-04 BMatP= 3.05D-04
|
||
|
IDIUse=3 WtCom= 9.81D-01 WtEn= 1.86D-02
|
||
|
Coeff-Com: 0.894D-02-0.169D-01 0.519D-01 0.131D+00-0.902D-01-0.365D+01
|
||
|
Coeff-Com: 0.328D+01 0.128D+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 0.100D+01
|
||
|
Coeff: 0.877D-02-0.166D-01 0.510D-01 0.129D+00-0.885D-01-0.358D+01
|
||
|
Coeff: 0.322D+01 0.128D+01
|
||
|
Gap= 0.245 Goal= None Shift= 0.000
|
||
|
RMSDP=1.23D-03 MaxDP=2.15D-02 DE=-3.62D-03 OVMax= 1.93D-02
|
||
|
|
||
|
Cycle 9 Pass 1 IDiag 1:
|
||
|
E= -534.262674808556 Delta-E= -0.001205341213 Rises=F Damp=F
|
||
|
DIIS: error= 2.74D-04 at cycle 9 NSaved= 9.
|
||
|
NSaved= 9 IEnMin= 9 EnMin= -534.262674808556 IErMin= 9 ErrMin= 2.74D-04
|
||
|
ErrMax= 2.74D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.95D-06 BMatP= 3.05D-04
|
||
|
IDIUse=3 WtCom= 9.97D-01 WtEn= 2.74D-03
|
||
|
Coeff-Com: -0.666D-02 0.131D-01-0.132D-02 0.171D-01 0.961D-01 0.894D+00
|
||
|
Coeff-Com: -0.108D+01-0.205D-01 0.109D+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 0.100D+01
|
||
|
Coeff: -0.664D-02 0.131D-01-0.132D-02 0.170D-01 0.958D-01 0.892D+00
|
||
|
Coeff: -0.108D+01-0.205D-01 0.109D+01
|
||
|
Gap= 0.246 Goal= None Shift= 0.000
|
||
|
RMSDP=2.90D-04 MaxDP=6.95D-03 DE=-1.21D-03 OVMax= 3.64D-03
|
||
|
|
||
|
Cycle 10 Pass 1 IDiag 1:
|
||
|
E= -534.262655372912 Delta-E= 0.000019435645 Rises=F Damp=F
|
||
|
DIIS: error= 2.36D-04 at cycle 10 NSaved= 10.
|
||
|
NSaved=10 IEnMin= 9 EnMin= -534.262674808556 IErMin=10 ErrMin= 2.36D-04
|
||
|
ErrMax= 2.36D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.67D-06 BMatP= 3.95D-06
|
||
|
IDIUse=3 WtCom= 9.98D-01 WtEn= 2.36D-03
|
||
|
Rare condition: small coef for last iteration: 0.000D+00
|
||
|
Coeff-Com: 0.240D-04-0.737D-04 0.957D-02-0.304D-01-0.893D-02 0.289D+00
|
||
|
Coeff-Com: -0.255D+00-0.814D-01 0.400D+00 0.677D+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 0.000D+00 0.100D+01
|
||
|
Coeff: 0.240D-04-0.737D-04 0.957D-02-0.304D-01-0.893D-02 0.289D+00
|
||
|
Coeff: -0.255D+00-0.814D-01 0.400D+00 0.677D+00
|
||
|
Gap= 0.244 Goal= None Shift= 0.000
|
||
|
RMSDP=1.63D-04 MaxDP=3.87D-03 DE= 1.94D-05 OVMax= 1.90D-03
|
||
|
|
||
|
Cycle 11 Pass 1 IDiag 1:
|
||
|
E= -534.262691407425 Delta-E= -0.000036034513 Rises=F Damp=F
|
||
|
DIIS: error= 1.03D-04 at cycle 11 NSaved= 11.
|
||
|
NSaved=11 IEnMin=11 EnMin= -534.262691407425 IErMin=11 ErrMin= 1.03D-04
|
||
|
ErrMax= 1.03D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.19D-07 BMatP= 2.67D-06
|
||
|
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.03D-03
|
||
|
Coeff-Com: -0.245D-03 0.645D-03 0.196D-03-0.449D-02-0.532D-02 0.108D-01
|
||
|
Coeff-Com: 0.793D-02-0.620D-01-0.687D-01 0.234D-02 0.112D+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: -0.245D-03 0.644D-03 0.196D-03-0.449D-02-0.531D-02 0.108D-01
|
||
|
Coeff: 0.792D-02-0.619D-01-0.686D-01 0.234D-02 0.112D+01
|
||
|
Gap= 0.244 Goal= None Shift= 0.000
|
||
|
RMSDP=4.93D-05 MaxDP=8.23D-04 DE=-3.60D-05 OVMax= 9.26D-04
|
||
|
|
||
|
Cycle 12 Pass 1 IDiag 1:
|
||
|
E= -534.262692584010 Delta-E= -0.000001176585 Rises=F Damp=F
|
||
|
DIIS: error= 2.78D-05 at cycle 12 NSaved= 12.
|
||
|
NSaved=12 IEnMin=12 EnMin= -534.262692584010 IErMin=12 ErrMin= 2.78D-05
|
||
|
ErrMax= 2.78D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.20D-08 BMatP= 4.19D-07
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.337D-03 0.661D-03-0.463D-03 0.172D-02 0.126D-02-0.278D-01
|
||
|
Coeff-Com: 0.273D-01 0.420D-02-0.435D-01-0.330D-01 0.114D+00 0.956D+00
|
||
|
Coeff: -0.337D-03 0.661D-03-0.463D-03 0.172D-02 0.126D-02-0.278D-01
|
||
|
Coeff: 0.273D-01 0.420D-02-0.435D-01-0.330D-01 0.114D+00 0.956D+00
|
||
|
Gap= 0.244 Goal= None Shift= 0.000
|
||
|
RMSDP=1.07D-05 MaxDP=2.40D-04 DE=-1.18D-06 OVMax= 1.18D-04
|
||
|
|
||
|
Cycle 13 Pass 1 IDiag 1:
|
||
|
E= -534.262692722941 Delta-E= -0.000000138932 Rises=F Damp=F
|
||
|
DIIS: error= 1.12D-05 at cycle 13 NSaved= 13.
|
||
|
NSaved=13 IEnMin=13 EnMin= -534.262692722941 IErMin=13 ErrMin= 1.12D-05
|
||
|
ErrMax= 1.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.00D-09 BMatP= 4.20D-08
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.151D-03 0.285D-03-0.568D-03 0.806D-03 0.117D-02-0.669D-02
|
||
|
Coeff-Com: 0.333D-02 0.869D-02-0.463D-03-0.151D-01-0.663D-01 0.808D-01
|
||
|
Coeff-Com: 0.994D+00
|
||
|
Coeff: -0.151D-03 0.285D-03-0.568D-03 0.806D-03 0.117D-02-0.669D-02
|
||
|
Coeff: 0.333D-02 0.869D-02-0.463D-03-0.151D-01-0.663D-01 0.808D-01
|
||
|
Coeff: 0.994D+00
|
||
|
Gap= 0.244 Goal= None Shift= 0.000
|
||
|
RMSDP=1.03D-06 MaxDP=2.16D-05 DE=-1.39D-07 OVMax= 2.67D-05
|
||
|
|
||
|
Cycle 14 Pass 1 IDiag 1:
|
||
|
E= -534.262692726466 Delta-E= -0.000000003525 Rises=F Damp=F
|
||
|
DIIS: error= 4.64D-06 at cycle 14 NSaved= 14.
|
||
|
NSaved=14 IEnMin=14 EnMin= -534.262692726466 IErMin=14 ErrMin= 4.64D-06
|
||
|
ErrMax= 4.64D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-09 BMatP= 5.00D-09
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.361D-04 0.712D-04-0.323D-05 0.115D-03 0.262D-04-0.334D-02
|
||
|
Coeff-Com: 0.281D-02 0.560D-03 0.273D-02 0.423D-03 0.104D-01-0.116D+00
|
||
|
Coeff-Com: -0.190D+00 0.129D+01
|
||
|
Coeff: -0.361D-04 0.712D-04-0.323D-05 0.115D-03 0.262D-04-0.334D-02
|
||
|
Coeff: 0.281D-02 0.560D-03 0.273D-02 0.423D-03 0.104D-01-0.116D+00
|
||
|
Coeff: -0.190D+00 0.129D+01
|
||
|
Gap= 0.244 Goal= None Shift= 0.000
|
||
|
RMSDP=8.98D-07 MaxDP=1.40D-05 DE=-3.52D-09 OVMax= 1.43D-05
|
||
|
|
||
|
Cycle 15 Pass 1 IDiag 1:
|
||
|
E= -534.262692728056 Delta-E= -0.000000001590 Rises=F Damp=F
|
||
|
DIIS: error= 9.71D-07 at cycle 15 NSaved= 15.
|
||
|
NSaved=15 IEnMin=15 EnMin= -534.262692728056 IErMin=15 ErrMin= 9.71D-07
|
||
|
ErrMax= 9.71D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.28D-11 BMatP= 1.20D-09
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.734D-05 0.174D-04-0.388D-04-0.797D-04 0.672D-04-0.561D-04
|
||
|
Coeff-Com: 0.235D-03-0.204D-03-0.157D-02 0.944D-03-0.115D-02 0.238D-01
|
||
|
Coeff-Com: 0.527D-01-0.463D+00 0.139D+01
|
||
|
Coeff: -0.734D-05 0.174D-04-0.388D-04-0.797D-04 0.672D-04-0.561D-04
|
||
|
Coeff: 0.235D-03-0.204D-03-0.157D-02 0.944D-03-0.115D-02 0.238D-01
|
||
|
Coeff: 0.527D-01-0.463D+00 0.139D+01
|
||
|
Gap= 0.244 Goal= None Shift= 0.000
|
||
|
RMSDP=1.61D-07 MaxDP=3.14D-06 DE=-1.59D-09 OVMax= 4.17D-06
|
||
|
|
||
|
Cycle 16 Pass 1 IDiag 1:
|
||
|
E= -534.262692728142 Delta-E= -0.000000000087 Rises=F Damp=F
|
||
|
DIIS: error= 3.74D-07 at cycle 16 NSaved= 16.
|
||
|
NSaved=16 IEnMin=16 EnMin= -534.262692728142 IErMin=16 ErrMin= 3.74D-07
|
||
|
ErrMax= 3.74D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.37D-12 BMatP= 4.28D-11
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.154D-05 0.282D-05-0.431D-05 0.221D-05 0.715D-05-0.337D-03
|
||
|
Coeff-Com: 0.332D-03 0.139D-03-0.400D-03 0.438D-03-0.170D-02 0.615D-02
|
||
|
Coeff-Com: 0.320D-01-0.160D+00 0.878D-01 0.104D+01
|
||
|
Coeff: -0.154D-05 0.282D-05-0.431D-05 0.221D-05 0.715D-05-0.337D-03
|
||
|
Coeff: 0.332D-03 0.139D-03-0.400D-03 0.438D-03-0.170D-02 0.615D-02
|
||
|
Coeff: 0.320D-01-0.160D+00 0.878D-01 0.104D+01
|
||
|
Gap= 0.244 Goal= None Shift= 0.000
|
||
|
RMSDP=1.34D-07 MaxDP=2.85D-06 DE=-8.66D-11 OVMax= 1.85D-06
|
||
|
|
||
|
Cycle 17 Pass 1 IDiag 1:
|
||
|
E= -534.262692728168 Delta-E= -0.000000000026 Rises=F Damp=F
|
||
|
DIIS: error= 6.35D-08 at cycle 17 NSaved= 17.
|
||
|
NSaved=17 IEnMin=17 EnMin= -534.262692728168 IErMin=17 ErrMin= 6.35D-08
|
||
|
ErrMax= 6.35D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-13 BMatP= 8.37D-12
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.738D-06 0.144D-05-0.251D-05 0.272D-05 0.276D-05-0.595D-04
|
||
|
Coeff-Com: 0.352D-04 0.340D-04 0.631D-04 0.396D-04-0.166D-03-0.190D-02
|
||
|
Coeff-Com: 0.108D-02 0.265D-01-0.432D-01-0.234D+00 0.125D+01
|
||
|
Coeff: -0.738D-06 0.144D-05-0.251D-05 0.272D-05 0.276D-05-0.595D-04
|
||
|
Coeff: 0.352D-04 0.340D-04 0.631D-04 0.396D-04-0.166D-03-0.190D-02
|
||
|
Coeff: 0.108D-02 0.265D-01-0.432D-01-0.234D+00 0.125D+01
|
||
|
Gap= 0.244 Goal= None Shift= 0.000
|
||
|
RMSDP=1.08D-08 MaxDP=2.85D-07 DE=-2.59D-11 OVMax= 2.35D-07
|
||
|
|
||
|
Cycle 18 Pass 1 IDiag 1:
|
||
|
E= -534.262692728168 Delta-E= 0.000000000000 Rises=F Damp=F
|
||
|
DIIS: error= 3.34D-08 at cycle 18 NSaved= 18.
|
||
|
NSaved=18 IEnMin=17 EnMin= -534.262692728168 IErMin=18 ErrMin= 3.34D-08
|
||
|
ErrMax= 3.34D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.73D-14 BMatP= 1.78D-13
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-1.95D-15
|
||
|
Inversion failed. Reducing to 17 matrices.
|
||
|
Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-2.44D-15
|
||
|
Inversion failed. Reducing to 16 matrices.
|
||
|
Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-2.49D-15
|
||
|
Inversion failed. Reducing to 15 matrices.
|
||
|
Coeff-Com: -0.741D-06-0.738D-07 0.242D-05 0.107D-05-0.862D-05 0.312D-05
|
||
|
Coeff-Com: 0.120D-04 0.755D-04-0.410D-03-0.142D-02 0.413D-02 0.551D-02
|
||
|
Coeff-Com: -0.864D-01-0.161D+00 0.124D+01
|
||
|
Coeff: -0.741D-06-0.738D-07 0.242D-05 0.107D-05-0.862D-05 0.312D-05
|
||
|
Coeff: 0.120D-04 0.755D-04-0.410D-03-0.142D-02 0.413D-02 0.551D-02
|
||
|
Coeff: -0.864D-01-0.161D+00 0.124D+01
|
||
|
Gap= 0.244 Goal= None Shift= 0.000
|
||
|
RMSDP=1.43D-08 MaxDP=3.19D-07 DE= 2.27D-13 OVMax= 2.18D-07
|
||
|
|
||
|
Cycle 19 Pass 1 IDiag 1:
|
||
|
E= -534.262692728169 Delta-E= -0.000000000001 Rises=F Damp=F
|
||
|
DIIS: error= 1.74D-09 at cycle 19 NSaved= 16.
|
||
|
NSaved=16 IEnMin=16 EnMin= -534.262692728169 IErMin=16 ErrMin= 1.74D-09
|
||
|
ErrMax= 1.74D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-16 BMatP= 5.73D-14
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-2.65D-16
|
||
|
Inversion failed. Reducing to 15 matrices.
|
||
|
Coeff-Com: 0.124D-06-0.909D-06 0.153D-05 0.480D-07-0.823D-05-0.187D-05
|
||
|
Coeff-Com: 0.319D-05 0.144D-03 0.243D-03-0.248D-02 0.457D-02 0.197D-01
|
||
|
Coeff-Com: -0.637D-01-0.885D-01 0.113D+01
|
||
|
Coeff: 0.124D-06-0.909D-06 0.153D-05 0.480D-07-0.823D-05-0.187D-05
|
||
|
Coeff: 0.319D-05 0.144D-03 0.243D-03-0.248D-02 0.457D-02 0.197D-01
|
||
|
Coeff: -0.637D-01-0.885D-01 0.113D+01
|
||
|
Gap= 0.244 Goal= None Shift= 0.000
|
||
|
RMSDP=8.81D-10 MaxDP=1.80D-08 DE=-9.09D-13 OVMax= 1.31D-08
|
||
|
|
||
|
SCF Done: E(ROHF) = -534.262692728 A.U. after 19 cycles
|
||
|
NFock= 19 Conv=0.88D-09 -V/T= 2.0000
|
||
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
||
|
<L.S>= 0.000000000000E+00
|
||
|
KE= 5.342787919984D+02 PE=-1.361869747137D+03 EE= 2.481399870757D+02
|
||
|
Annihilation of the first spin contaminant:
|
||
|
S**2 before annihilation 0.7500, after 0.7500
|
||
|
Leave Link 502 at Fri Apr 5 15:34:16 2019, MaxMem= 33554432 cpu: 0.5
|
||
|
(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= 4.66D-02 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 3.17D-06
|
||
|
Largest core mixing into a valence orbital is 2.28D-06
|
||
|
Largest valence mixing into a core orbital is 3.19D-06
|
||
|
Largest core mixing into a valence orbital is 2.29D-06
|
||
|
Range of M.O.s used for correlation: 2 50
|
||
|
NBasis= 50 NAE= 13 NBE= 12 NFC= 1 NFV= 0
|
||
|
NROrb= 49 NOA= 12 NOB= 11 NVA= 37 NVB= 38
|
||
|
Singles contribution to E2= -0.4037697005D-02
|
||
|
Leave Link 801 at Fri Apr 5 15:34:17 2019, MaxMem= 33554432 cpu: 0.4
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
||
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
||
|
Semi-Direct transformation.
|
||
|
ModeAB= 2 MOrb= 12 LenV= 33324469
|
||
|
LASXX= 148632 LTotXX= 148632 LenRXX= 148632
|
||
|
LTotAB= 170373 MaxLAS= 873180 LenRXY= 873180
|
||
|
NonZer= 920808 LenScr= 1966080 LnRSAI= 0
|
||
|
LnScr1= 0 LExtra= 0 Total= 2987892
|
||
|
MaxDsk= -1 SrtSym= F ITran= 4
|
||
|
DoSDTr: NPSUse= 1
|
||
|
JobTyp=1 Pass 1: I= 1 to 12.
|
||
|
(rs|ai) integrals will be sorted in core.
|
||
|
Complete sort for first half transformation.
|
||
|
First half transformation complete.
|
||
|
Begin second half transformation for I= 10.
|
||
|
Begin second half transformation for I= 10.
|
||
|
Complete sort for second half transformation.
|
||
|
Second half transformation complete.
|
||
|
ModeAB= 2 MOrb= 11 LenV= 33324469
|
||
|
LASXX= 139416 LTotXX= 139416 LenRXX= 800415
|
||
|
LTotAB= 90342 MaxLAS= 800415 LenRXY= 90342
|
||
|
NonZer= 844074 LenScr= 1769472 LnRSAI= 0
|
||
|
LnScr1= 0 LExtra= 0 Total= 2660229
|
||
|
MaxDsk= -1 SrtSym= F ITran= 4
|
||
|
DoSDTr: NPSUse= 1
|
||
|
JobTyp=2 Pass 1: I= 1 to 11.
|
||
|
(rs|ai) integrals will be sorted in core.
|
||
|
Complete sort for first half transformation.
|
||
|
First half transformation complete.
|
||
|
Begin second half transformation for I= 10.
|
||
|
Begin second half transformation for I= 10.
|
||
|
Complete sort for second half transformation.
|
||
|
Second half transformation complete.
|
||
|
Spin components of T(2) and E(2):
|
||
|
alpha-alpha T2 = 0.1467279949D-01 E2= -0.4700052723D-01
|
||
|
alpha-beta T2 = 0.7599729920D-01 E2= -0.2330684191D+00
|
||
|
beta-beta T2 = 0.1418391884D-01 E2= -0.3829394569D-01
|
||
|
ANorm= 0.1052182253D+01
|
||
|
E2 = -0.3224005890D+00 EUMP2 = -0.53458509331718D+03
|
||
|
(S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00
|
||
|
E(PUHF)= -0.53426269273D+03 E(PMP2)= -0.53458509332D+03
|
||
|
Leave Link 804 at Fri Apr 5 15:34:18 2019, MaxMem= 33554432 cpu: 1.2
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
||
|
CIDS: MDV= 33554432.
|
||
|
Frozen-core window: NFC= 1 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=1639108.
|
||
|
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= 1275 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= 386
|
||
|
NAB= 132 NAA= 66 NBB= 55.
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 386
|
||
|
NAB= 132 NAA= 66 NBB= 55.
|
||
|
MP4(R+Q)= 0.24077405D-01
|
||
|
Maximum subspace dimension= 5
|
||
|
Norm of the A-vectors is 7.6743307D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.3156933015
|
||
|
E3= -0.17279247D-01 EROMP3= -0.53460237256D+03
|
||
|
E4(SDQ)= -0.63971611D-02 ROMP4(SDQ)= -0.53460876972D+03
|
||
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
||
|
DE(Corr)= -0.31554764 E(Corr)= -534.57824036
|
||
|
NORM(A)= 0.10494788D+01
|
||
|
Iteration Nr. 2
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 386
|
||
|
NAB= 132 NAA= 66 NBB= 55.
|
||
|
Norm of the A-vectors is 4.1560836D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.3194037294
|
||
|
DE(Corr)= -0.33257931 E(CORR)= -534.59527203 Delta=-1.70D-02
|
||
|
NORM(A)= 0.10508816D+01
|
||
|
Iteration Nr. 3
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 386
|
||
|
NAB= 132 NAA= 66 NBB= 55.
|
||
|
Norm of the A-vectors is 3.3768971D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.3318555420
|
||
|
DE(Corr)= -0.33490872 E(CORR)= -534.59760144 Delta=-2.33D-03
|
||
|
NORM(A)= 0.10578809D+01
|
||
|
Iteration Nr. 4
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 386
|
||
|
NAB= 132 NAA= 66 NBB= 55.
|
||
|
Norm of the A-vectors is 2.0474194D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.4886576995
|
||
|
DE(Corr)= -0.33955848 E(CORR)= -534.60225120 Delta=-4.65D-03
|
||
|
NORM(A)= 0.14572741D+01
|
||
|
Iteration Nr. 5
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 386
|
||
|
NAB= 132 NAA= 66 NBB= 55.
|
||
|
Norm of the A-vectors is 1.7448353D+00 conv= 1.00D-05.
|
||
|
RLE energy= -0.3773416527
|
||
|
DE(Corr)= -0.40627122 E(CORR)= -534.66896395 Delta=-6.67D-02
|
||
|
NORM(A)= 0.11398664D+01
|
||
|
Iteration Nr. 6
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 386
|
||
|
NAB= 132 NAA= 66 NBB= 55.
|
||
|
Norm of the A-vectors is 4.1815056D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.3481448390
|
||
|
DE(Corr)= -0.36380561 E(CORR)= -534.62649834 Delta= 4.25D-02
|
||
|
NORM(A)= 0.10843748D+01
|
||
|
Iteration Nr. 7
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 386
|
||
|
NAB= 132 NAA= 66 NBB= 55.
|
||
|
Norm of the A-vectors is 3.2131226D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.3495989002
|
||
|
DE(Corr)= -0.34934516 E(CORR)= -534.61203789 Delta= 1.45D-02
|
||
|
NORM(A)= 0.10884724D+01
|
||
|
Iteration Nr. 8
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 386
|
||
|
NAB= 132 NAA= 66 NBB= 55.
|
||
|
Norm of the A-vectors is 1.0704078D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.3503508004
|
||
|
DE(Corr)= -0.34989583 E(CORR)= -534.61258856 Delta=-5.51D-04
|
||
|
NORM(A)= 0.10916057D+01
|
||
|
Iteration Nr. 9
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 386
|
||
|
NAB= 132 NAA= 66 NBB= 55.
|
||
|
Norm of the A-vectors is 5.2213189D-03 conv= 1.00D-05.
|
||
|
RLE energy= -0.3502583170
|
||
|
DE(Corr)= -0.35028398 E(CORR)= -534.61297671 Delta=-3.88D-04
|
||
|
NORM(A)= 0.10913715D+01
|
||
|
Iteration Nr. 10
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 386
|
||
|
NAB= 132 NAA= 66 NBB= 55.
|
||
|
Norm of the A-vectors is 2.5225426D-03 conv= 1.00D-05.
|
||
|
RLE energy= -0.3501918165
|
||
|
DE(Corr)= -0.35023504 E(CORR)= -534.61292777 Delta= 4.89D-05
|
||
|
NORM(A)= 0.10911914D+01
|
||
|
Iteration Nr. 11
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 386
|
||
|
NAB= 132 NAA= 66 NBB= 55.
|
||
|
Norm of the A-vectors is 8.5081468D-04 conv= 1.00D-05.
|
||
|
RLE energy= -0.3501800720
|
||
|
DE(Corr)= -0.35019859 E(CORR)= -534.61289132 Delta= 3.64D-05
|
||
|
NORM(A)= 0.10910984D+01
|
||
|
Iteration Nr. 12
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 386
|
||
|
NAB= 132 NAA= 66 NBB= 55.
|
||
|
Norm of the A-vectors is 2.7664109D-04 conv= 1.00D-05.
|
||
|
RLE energy= -0.3501838401
|
||
|
DE(Corr)= -0.35018410 E(CORR)= -534.61287683 Delta= 1.45D-05
|
||
|
NORM(A)= 0.10910934D+01
|
||
|
Iteration Nr. 13
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 386
|
||
|
NAB= 132 NAA= 66 NBB= 55.
|
||
|
Norm of the A-vectors is 1.0689989D-04 conv= 1.00D-05.
|
||
|
RLE energy= -0.3501840379
|
||
|
DE(Corr)= -0.35018366 E(CORR)= -534.61287639 Delta= 4.43D-07
|
||
|
NORM(A)= 0.10910970D+01
|
||
|
Iteration Nr. 14
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 386
|
||
|
NAB= 132 NAA= 66 NBB= 55.
|
||
|
Norm of the A-vectors is 5.8977159D-05 conv= 1.00D-05.
|
||
|
RLE energy= -0.3501851904
|
||
|
DE(Corr)= -0.35018469 E(CORR)= -534.61287742 Delta=-1.03D-06
|
||
|
NORM(A)= 0.10910993D+01
|
||
|
Iteration Nr. 15
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 386
|
||
|
NAB= 132 NAA= 66 NBB= 55.
|
||
|
Norm of the A-vectors is 2.2449878D-05 conv= 1.00D-05.
|
||
|
RLE energy= -0.3501850586
|
||
|
DE(Corr)= -0.35018485 E(CORR)= -534.61287758 Delta=-1.57D-07
|
||
|
NORM(A)= 0.10911018D+01
|
||
|
Iteration Nr. 16
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 386
|
||
|
NAB= 132 NAA= 66 NBB= 55.
|
||
|
Norm of the A-vectors is 1.3101614D-05 conv= 1.00D-05.
|
||
|
RLE energy= -0.3501852165
|
||
|
DE(Corr)= -0.35018518 E(CORR)= -534.61287791 Delta=-3.33D-07
|
||
|
NORM(A)= 0.10911024D+01
|
||
|
Iteration Nr. 17
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 386
|
||
|
NAB= 132 NAA= 66 NBB= 55.
|
||
|
Norm of the A-vectors is 5.7116921D-06 conv= 1.00D-05.
|
||
|
RLE energy= -0.3501852471
|
||
|
DE(Corr)= -0.35018522 E(CORR)= -534.61287794 Delta=-3.30D-08
|
||
|
NORM(A)= 0.10911029D+01
|
||
|
CI/CC converged in 17 iterations to DelEn=-3.30D-08 Conv= 1.00D-07 ErrA1= 5.71D-06 Conv= 1.00D-05
|
||
|
Dominant configurations:
|
||
|
***********************
|
||
|
Spin Case I J A B Value
|
||
|
BB 11 13 0.214238D+00
|
||
|
Largest amplitude= 2.14D-01
|
||
|
Time for triples= 49.24 seconds.
|
||
|
T4(CCSD)= -0.13649523D-01
|
||
|
T5(CCSD)= 0.21687043D-02
|
||
|
CCSD(T)= -0.53462435876D+03
|
||
|
Discarding MO integrals.
|
||
|
Leave Link 913 at Fri Apr 5 15:36:44 2019, MaxMem= 33554432 cpu: 62.9
|
||
|
(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) (SG) (PI) (PI) (?B) (?B)
|
||
|
(?B) (PI) (PI) (SG) (?C) (PI) (PI) (?C) (?C) (?C)
|
||
|
(PI) (PI) (PI) (?D) (?D) (PI) (?D) (SG) (PI) (PI)
|
||
|
(SG) (SG) (?E) (?E) (PI) (PI) (?E)
|
||
|
Unable to determine electronic state: an orbital has unidentified symmetry.
|
||
|
Alpha occ. eigenvalues -- -104.91689 -20.71252 -10.63935 -8.10738 -8.10476
|
||
|
Alpha occ. eigenvalues -- -8.10176 -1.47535 -1.06803 -0.73359 -0.66662
|
||
|
Alpha occ. eigenvalues -- -0.66067 -0.48392 -0.45916
|
||
|
Alpha virt. eigenvalues -- 0.06711 0.12568 0.12827 0.13138 0.18553
|
||
|
Alpha virt. eigenvalues -- 0.21421 0.22413 0.23469 0.39169 0.43873
|
||
|
Alpha virt. eigenvalues -- 0.43884 0.51858 0.53098 0.68771 0.86601
|
||
|
Alpha virt. eigenvalues -- 0.86616 0.87404 0.98131 0.98169 1.08282
|
||
|
Alpha virt. eigenvalues -- 1.10891 1.13220 1.31807 1.34768 1.34809
|
||
|
Alpha virt. eigenvalues -- 1.35000 1.35707 1.49365 1.49930 1.53099
|
||
|
Alpha virt. eigenvalues -- 1.72423 2.78623 3.46009 3.46677 3.56301
|
||
|
Alpha virt. eigenvalues -- 3.61353 3.61709
|
||
|
Molecular Orbital Coefficients:
|
||
|
1 2 3 4 5
|
||
|
O O O O O
|
||
|
Eigenvalues -- -104.91689 -20.71252 -10.63935 -8.10738 -8.10476
|
||
|
1 1 Cl 1S 1.00144 -0.00002 -0.27913 -0.00207 0.00000
|
||
|
2 2S -0.00494 -0.00039 1.03736 0.00749 0.00000
|
||
|
3 3S 0.00095 -0.00074 0.03774 -0.00126 0.00000
|
||
|
4 4S -0.00084 0.00479 -0.01628 0.00054 0.00000
|
||
|
5 5S 0.00000 0.00141 0.00063 -0.00024 0.00000
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.99980
|
||
|
8 6PZ -0.00006 0.00012 -0.00671 0.99890 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00014
|
||
|
11 7PZ -0.00001 -0.00091 -0.00194 0.00306 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00181
|
||
|
14 8PZ 0.00020 -0.00401 0.00324 0.00042 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00000 -0.00061
|
||
|
17 9PZ 0.00003 0.00002 0.00038 -0.00016 0.00000
|
||
|
18 10D 0 0.00002 0.00042 0.00096 -0.00076 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 -0.00047
|
||
|
21 10D+2 0.00000 -0.00001 -0.00004 0.00003 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 -0.00010 0.00166 -0.00189 0.00046 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00028
|
||
|
26 11D+2 0.00000 0.00000 0.00003 0.00001 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 2 O 1S 0.00000 0.99740 -0.00003 0.00017 0.00000
|
||
|
29 2S -0.00002 0.01591 0.00019 -0.00029 0.00000
|
||
|
30 3S 0.00016 -0.00837 0.00196 -0.00032 0.00000
|
||
|
31 4S 0.00021 -0.00161 0.00306 0.00022 0.00000
|
||
|
32 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 5PY 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
34 5PZ -0.00001 0.00167 0.00018 -0.00054 0.00000
|
||
|
35 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 6PY 0.00000 0.00000 0.00000 0.00000 -0.00006
|
||
|
37 6PZ 0.00010 -0.00411 0.00064 -0.00002 0.00000
|
||
|
38 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 7PY 0.00000 0.00000 0.00000 0.00000 0.00009
|
||
|
40 7PZ 0.00010 -0.00052 0.00165 0.00021 0.00000
|
||
|
41 8D 0 -0.00002 0.00005 -0.00030 -0.00029 0.00000
|
||
|
42 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 8D-1 0.00000 0.00000 0.00000 0.00000 0.00005
|
||
|
44 8D+2 0.00000 0.00027 0.00000 0.00000 0.00000
|
||
|
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 9D 0 -0.00002 -0.00129 -0.00089 0.00026 0.00000
|
||
|
47 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 9D-1 0.00000 0.00000 0.00000 0.00000 0.00008
|
||
|
49 9D+2 0.00000 0.00001 -0.00002 0.00000 0.00000
|
||
|
50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 7 8 9 10
|
||
|
O O O O O
|
||
|
Eigenvalues -- -8.10176 -1.47535 -1.06803 -0.73359 -0.66662
|
||
|
1 1 Cl 1S 0.00000 0.04081 0.07222 0.00000 -0.01590
|
||
|
2 2S 0.00000 -0.13673 -0.25698 0.00000 0.06486
|
||
|
3 3S 0.00000 0.25476 0.44747 0.00000 -0.09113
|
||
|
4 4S 0.00000 0.12338 0.48682 0.00000 -0.25579
|
||
|
5 5S 0.00000 -0.05724 0.02339 0.00000 -0.09342
|
||
|
6 6PX 0.99993 0.00000 0.00000 -0.14474 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.06089 -0.03183 0.00000 0.18370
|
||
|
9 7PX -0.00029 0.00000 0.00000 0.34988 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00000 -0.11968 0.07085 0.00000 -0.42934
|
||
|
12 8PX 0.00198 0.00000 0.00000 0.18625 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.05063 0.02162 0.00000 -0.13523
|
||
|
15 9PX -0.00069 0.00000 0.00000 -0.00111 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.01378 -0.00257 0.00000 0.01779
|
||
|
18 10D 0 0.00000 0.04147 -0.00916 0.00000 0.06852
|
||
|
19 10D+1 -0.00049 0.00000 0.00000 -0.04045 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 -0.00114 -0.00041 0.00000 -0.00092
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 -0.03654 -0.00112 0.00000 -0.02691
|
||
|
24 11D+1 0.00031 0.00000 0.00000 0.01285 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 -0.00082 -0.00014 0.00000 -0.00108
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 2 O 1S 0.00000 -0.18747 0.12162 0.00000 0.04645
|
||
|
29 2S 0.00000 0.39181 -0.27497 0.00000 -0.12800
|
||
|
30 3S 0.00000 0.48095 -0.34773 0.00000 -0.11287
|
||
|
31 4S 0.00000 0.07644 -0.03595 0.00000 0.03449
|
||
|
32 5PX 0.00010 0.00000 0.00000 0.53874 0.00000
|
||
|
33 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 5PZ 0.00000 0.10022 0.12489 0.00000 0.45748
|
||
|
35 6PX -0.00001 0.00000 0.00000 0.36617 0.00000
|
||
|
36 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 6PZ 0.00000 0.11133 0.04883 0.00000 0.35346
|
||
|
38 7PX 0.00010 0.00000 0.00000 0.02955 0.00000
|
||
|
39 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 7PZ 0.00000 0.00996 -0.00355 0.00000 0.02657
|
||
|
41 8D 0 0.00000 0.01378 0.00832 0.00000 0.02077
|
||
|
42 8D+1 0.00006 0.00000 0.00000 0.01549 0.00000
|
||
|
43 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 8D+2 0.00000 0.00051 -0.00017 0.00000 0.00001
|
||
|
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 9D 0 0.00000 0.02580 0.00369 0.00000 0.03812
|
||
|
47 9D+1 0.00009 0.00000 0.00000 0.03350 0.00000
|
||
|
48 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 9D+2 0.00000 0.00153 -0.00266 0.00000 -0.00058
|
||
|
50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 12 13 14 15
|
||
|
O O O V V
|
||
|
Eigenvalues -- -0.66067 -0.48392 -0.45916 0.06711 0.12568
|
||
|
1 1 Cl 1S 0.00000 0.00000 0.00000 -0.01173 -0.01827
|
||
|
2 2S 0.00000 0.00000 0.00000 0.05775 0.08708
|
||
|
3 3S 0.00000 0.00000 0.00000 -0.05662 -0.09017
|
||
|
4 4S 0.00000 0.00000 0.00000 -0.33145 -0.58815
|
||
|
5 5S 0.00000 0.00000 0.00000 -1.78276 2.98116
|
||
|
6 6PX 0.00000 -0.23397 0.00000 0.00000 0.00000
|
||
|
7 6PY -0.25824 0.00000 0.09006 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.00000 0.00000 -0.08366 0.02232
|
||
|
9 7PX 0.00000 0.58646 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.63444 0.00000 -0.23251 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.00000 0.00000 0.20650 -0.02917
|
||
|
12 8PX 0.00000 0.43675 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.42125 0.00000 -0.21852 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00000 0.00000 0.49146 -0.60450
|
||
|
15 9PX 0.00000 0.04753 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.02259 0.00000 -0.02266 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.00000 1.46283 -0.11945
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.07896 0.00360
|
||
|
19 10D+1 0.00000 0.02826 0.00000 0.00000 0.00000
|
||
|
20 10D-1 -0.02364 0.00000 -0.03805 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00142 0.00087
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 -0.03967 0.13192
|
||
|
24 11D+1 0.00000 0.01531 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00646 0.00000 0.00806 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00375 -0.00627
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 2 O 1S 0.00000 0.00000 0.00000 -0.04452 0.02163
|
||
|
29 2S 0.00000 0.00000 0.00000 0.11408 -0.02274
|
||
|
30 3S 0.00000 0.00000 0.00000 0.22794 -0.26020
|
||
|
31 4S 0.00000 0.00000 0.00000 1.98410 -1.58531
|
||
|
32 5PX 0.00000 -0.39790 0.00000 0.00000 0.00000
|
||
|
33 5PY 0.15212 0.00000 0.67710 0.00000 0.00000
|
||
|
34 5PZ 0.00000 0.00000 0.00000 0.18670 0.08473
|
||
|
35 6PX 0.00000 -0.29984 0.00000 0.00000 0.00000
|
||
|
36 6PY 0.10028 0.00000 0.44999 0.00000 0.00000
|
||
|
37 6PZ 0.00000 0.00000 0.00000 0.28811 -0.05877
|
||
|
38 7PX 0.00000 -0.06587 0.00000 0.00000 0.00000
|
||
|
39 7PY -0.00360 0.00000 0.03624 0.00000 0.00000
|
||
|
40 7PZ 0.00000 0.00000 0.00000 0.74748 -1.08201
|
||
|
41 8D 0 0.00000 0.00000 0.00000 -0.00363 0.00451
|
||
|
42 8D+1 0.00000 0.00040 0.00000 0.00000 0.00000
|
||
|
43 8D-1 0.01286 0.00000 0.00891 0.00000 0.00000
|
||
|
44 8D+2 0.00000 0.00000 0.00000 -0.00155 0.00089
|
||
|
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 9D 0 0.00000 0.00000 0.00000 0.03616 -0.05829
|
||
|
47 9D+1 0.00000 -0.00529 0.00000 0.00000 0.00000
|
||
|
48 9D-1 0.02693 0.00000 0.02525 0.00000 0.00000
|
||
|
49 9D+2 0.00000 0.00000 0.00000 0.00299 -0.00246
|
||
|
50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 17 18 19 20
|
||
|
V V V V V
|
||
|
Eigenvalues -- 0.12827 0.13138 0.18553 0.21421 0.22413
|
||
|
1 1 Cl 1S 0.00000 0.00000 0.01484 -0.01362 0.00000
|
||
|
2 2S 0.00000 0.00000 -0.01606 0.10462 0.00000
|
||
|
3 3S 0.00000 0.00000 0.15392 -0.01218 0.00000
|
||
|
4 4S 0.00000 0.00000 -0.17902 -1.02287 0.00000
|
||
|
5 5S 0.00000 0.00000 -1.99935 0.51963 0.00000
|
||
|
6 6PX 0.00000 0.06186 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.06289 0.00000 0.00000 0.00000 0.00131
|
||
|
8 6PZ 0.00000 0.00000 0.15490 -0.04626 0.00000
|
||
|
9 7PX 0.00000 -0.13280 0.00000 0.00000 0.00000
|
||
|
10 7PY -0.13541 0.00000 0.00000 0.00000 0.00833
|
||
|
11 7PZ 0.00000 0.00000 -0.38188 0.12389 0.00000
|
||
|
12 8PX 0.00000 -0.45590 0.00000 0.00000 0.00000
|
||
|
13 8PY -0.45781 0.00000 0.00000 0.00000 -0.12540
|
||
|
14 8PZ 0.00000 0.00000 -0.25803 0.30409 0.00000
|
||
|
15 9PX 0.00000 1.37747 0.00000 0.00000 0.00000
|
||
|
16 9PY 1.36348 0.00000 0.00000 0.00000 -0.96778
|
||
|
17 9PZ 0.00000 0.00000 1.42330 -0.93581 0.00000
|
||
|
18 10D 0 0.00000 0.00000 -0.12035 -0.04933 0.00000
|
||
|
19 10D+1 0.00000 0.02038 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.02152 0.00000 0.00000 0.00000 -0.02639
|
||
|
21 10D+2 0.00000 0.00000 -0.00215 0.00074 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 -0.30162 0.06433 0.00000
|
||
|
24 11D+1 0.00000 -0.00153 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00073 0.00000 0.00000 0.00000 0.08856
|
||
|
26 11D+2 0.00000 0.00000 -0.00672 -0.00873 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 2 O 1S 0.00000 0.00000 0.04314 -0.02299 0.00000
|
||
|
29 2S 0.00000 0.00000 -0.08840 0.03596 0.00000
|
||
|
30 3S 0.00000 0.00000 -0.33513 0.15230 0.00000
|
||
|
31 4S 0.00000 0.00000 2.53599 -0.39352 0.00000
|
||
|
32 5PX 0.00000 -0.02112 0.00000 0.00000 0.00000
|
||
|
33 5PY -0.02067 0.00000 0.00000 0.00000 -0.14557
|
||
|
34 5PZ 0.00000 0.00000 -0.36495 0.01992 0.00000
|
||
|
35 6PX 0.00000 -0.00109 0.00000 0.00000 0.00000
|
||
|
36 6PY -0.00381 0.00000 0.00000 0.00000 -0.32278
|
||
|
37 6PZ 0.00000 0.00000 -0.21466 -0.04382 0.00000
|
||
|
38 7PX 0.00000 -0.25610 0.00000 0.00000 0.00000
|
||
|
39 7PY -0.23249 0.00000 0.00000 0.00000 1.71392
|
||
|
40 7PZ 0.00000 0.00000 0.99891 1.36641 0.00000
|
||
|
41 8D 0 0.00000 0.00000 -0.00808 -0.02074 0.00000
|
||
|
42 8D+1 0.00000 -0.00476 0.00000 0.00000 0.00000
|
||
|
43 8D-1 -0.00507 0.00000 0.00000 0.00000 -0.01365
|
||
|
44 8D+2 0.00000 0.00000 0.00121 -0.00061 0.00000
|
||
|
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 9D 0 0.00000 0.00000 0.09503 0.05271 0.00000
|
||
|
47 9D+1 0.00000 0.00164 0.00000 0.00000 0.00000
|
||
|
48 9D-1 0.00137 0.00000 0.00000 0.00000 0.04136
|
||
|
49 9D+2 0.00000 0.00000 -0.00262 -0.00120 0.00000
|
||
|
50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 22 23 24 25
|
||
|
V V V V V
|
||
|
Eigenvalues -- 0.23469 0.39169 0.43873 0.43884 0.51858
|
||
|
1 1 Cl 1S 0.00000 -0.00457 0.00000 0.00054 0.00000
|
||
|
2 2S 0.00000 0.09011 0.00000 0.00706 0.00000
|
||
|
3 3S 0.00000 0.07029 0.00000 0.01666 0.00000
|
||
|
4 4S 0.00000 -1.02294 0.00000 -0.08170 0.00000
|
||
|
5 5S 0.00000 -5.36664 0.00000 -0.22551 0.00000
|
||
|
6 6PX -0.00530 0.00000 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.01594
|
||
|
8 6PZ 0.00000 -0.06391 0.00000 0.00017 0.00000
|
||
|
9 7PX 0.02548 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.00000 -0.05950
|
||
|
11 7PZ 0.00000 0.15998 0.00000 -0.00114 0.00000
|
||
|
12 8PX -0.11844 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.00000 -0.00799
|
||
|
14 8PZ 0.00000 1.59594 0.00000 0.07631 0.00000
|
||
|
15 9PX -0.94839 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00000 -0.40903
|
||
|
17 9PZ 0.00000 1.66984 0.00000 0.06781 0.00000
|
||
|
18 10D 0 0.00000 -0.00765 0.00000 -0.00169 0.00000
|
||
|
19 10D+1 -0.02551 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.17673
|
||
|
21 10D+2 0.00000 -0.00476 0.00000 0.13957 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.13966 0.00000 0.00000
|
||
|
23 11D 0 0.00000 -0.29036 0.00000 -0.01406 0.00000
|
||
|
24 11D+1 0.09060 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 1.07017
|
||
|
26 11D+2 0.00000 -0.03533 0.00000 0.88658 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.88741 0.00000 0.00000
|
||
|
28 2 O 1S 0.00000 0.05235 0.00000 0.00282 0.00000
|
||
|
29 2S 0.00000 -0.08754 0.00000 -0.00400 0.00000
|
||
|
30 3S 0.00000 -0.65924 0.00000 -0.03237 0.00000
|
||
|
31 4S 0.00000 7.09248 0.00000 0.32424 0.00000
|
||
|
32 5PX -0.16442 0.00000 0.00000 0.00000 0.00000
|
||
|
33 5PY 0.00000 0.00000 0.00000 0.00000 0.14296
|
||
|
34 5PZ 0.00000 0.13832 0.00000 0.00354 0.00000
|
||
|
35 6PX -0.33612 0.00000 0.00000 0.00000 0.00000
|
||
|
36 6PY 0.00000 0.00000 0.00000 0.00000 0.32774
|
||
|
37 6PZ 0.00000 0.79748 0.00000 0.03465 0.00000
|
||
|
38 7PX 1.70986 0.00000 0.00000 0.00000 0.00000
|
||
|
39 7PY 0.00000 0.00000 0.00000 0.00000 0.44049
|
||
|
40 7PZ 0.00000 2.17566 0.00000 0.11490 0.00000
|
||
|
41 8D 0 0.00000 -0.02519 0.00000 -0.00116 0.00000
|
||
|
42 8D+1 -0.01404 0.00000 0.00000 0.00000 0.00000
|
||
|
43 8D-1 0.00000 0.00000 0.00000 0.00000 -0.02795
|
||
|
44 8D+2 0.00000 0.00267 0.00000 0.00584 0.00000
|
||
|
45 8D-2 0.00000 0.00000 0.00569 0.00000 0.00000
|
||
|
46 9D 0 0.00000 0.16225 0.00000 0.01321 0.00000
|
||
|
47 9D+1 0.04199 0.00000 0.00000 0.00000 0.00000
|
||
|
48 9D-1 0.00000 0.00000 0.00000 0.00000 0.00551
|
||
|
49 9D+2 0.00000 -0.01388 0.00000 0.07131 0.00000
|
||
|
50 9D-2 0.00000 0.00000 0.07188 0.00000 0.00000
|
||
|
26 27 28 29 30
|
||
|
V V V V V
|
||
|
Eigenvalues -- 0.53098 0.68771 0.86601 0.86616 0.87404
|
||
|
1 1 Cl 1S 0.00000 0.02369 -0.02032 0.00000 0.00000
|
||
|
2 2S 0.00000 -0.04390 0.12758 0.00000 0.00000
|
||
|
3 3S 0.00000 0.23246 -0.08888 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00665 -1.57061 0.00000 0.00000
|
||
|
5 5S 0.00000 1.37230 -3.84537 0.00000 0.00000
|
||
|
6 6PX 0.02402 0.00000 0.00000 0.00000 0.29454
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.29656 0.00000
|
||
|
8 6PZ 0.00000 0.15427 0.18689 0.00000 0.00000
|
||
|
9 7PX -0.07949 0.00000 0.00000 0.00000 -1.25423
|
||
|
10 7PY 0.00000 0.00000 0.00000 -1.25855 0.00000
|
||
|
11 7PZ 0.00000 -0.48858 -0.78785 0.00000 0.00000
|
||
|
12 8PX -0.02768 0.00000 0.00000 0.00000 1.73142
|
||
|
13 8PY 0.00000 0.00000 0.00000 1.72975 0.00000
|
||
|
14 8PZ 0.00000 -0.74352 3.70862 0.00000 0.00000
|
||
|
15 9PX -0.40638 0.00000 0.00000 0.00000 -0.56085
|
||
|
16 9PY 0.00000 0.00000 0.00000 -0.55827 0.00000
|
||
|
17 9PZ 0.00000 -0.74614 0.49299 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.05273 -0.06587 0.00000 0.00000
|
||
|
19 10D+1 0.17789 0.00000 0.00000 0.00000 0.00826
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.01562 0.00000
|
||
|
21 10D+2 0.00000 -0.00205 -0.00052 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 1.51223 -1.28379 0.00000 0.00000
|
||
|
24 11D+1 1.07267 0.00000 0.00000 0.00000 -0.25344
|
||
|
25 11D-1 0.00000 0.00000 0.00000 -0.26349 0.00000
|
||
|
26 11D+2 0.00000 -0.00278 -0.01694 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 2 O 1S 0.00000 0.05887 -0.03913 0.00000 0.00000
|
||
|
29 2S 0.00000 -0.07105 -0.14758 0.00000 0.00000
|
||
|
30 3S 0.00000 -1.23937 1.64948 0.00000 0.00000
|
||
|
31 4S 0.00000 -1.24673 4.50610 0.00000 0.00000
|
||
|
32 5PX 0.15457 0.00000 0.00000 0.00000 -0.07729
|
||
|
33 5PY 0.00000 0.00000 0.00000 -0.07616 0.00000
|
||
|
34 5PZ 0.00000 -0.24029 0.03423 0.00000 0.00000
|
||
|
35 6PX 0.33714 0.00000 0.00000 0.00000 -0.20136
|
||
|
36 6PY 0.00000 0.00000 0.00000 -0.19967 0.00000
|
||
|
37 6PZ 0.00000 -0.89482 1.43949 0.00000 0.00000
|
||
|
38 7PX 0.44242 0.00000 0.00000 0.00000 -0.09370
|
||
|
39 7PY 0.00000 0.00000 0.00000 -0.09936 0.00000
|
||
|
40 7PZ 0.00000 0.27820 1.57644 0.00000 0.00000
|
||
|
41 8D 0 0.00000 0.00756 0.00130 0.00000 0.00000
|
||
|
42 8D+1 -0.02839 0.00000 0.00000 0.00000 0.01202
|
||
|
43 8D-1 0.00000 0.00000 0.00000 0.01145 0.00000
|
||
|
44 8D+2 0.00000 0.00204 -0.00152 0.00000 0.00000
|
||
|
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 9D 0 0.00000 0.10226 0.73133 0.00000 0.00000
|
||
|
47 9D+1 0.01172 0.00000 0.00000 0.00000 -0.17444
|
||
|
48 9D-1 0.00000 0.00000 0.00000 -0.17870 0.00000
|
||
|
49 9D+2 0.00000 -0.00256 0.04081 0.00000 0.00000
|
||
|
50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 32 33 34 35
|
||
|
V V V V V
|
||
|
Eigenvalues -- 0.98131 0.98169 1.08282 1.10891 1.13220
|
||
|
1 1 Cl 1S 0.00456 0.00000 -0.07521 0.00000 0.00000
|
||
|
2 2S 0.00966 0.00000 -0.28744 0.00000 0.00000
|
||
|
3 3S 0.07155 0.00000 -1.35842 0.00000 0.00000
|
||
|
4 4S -0.10531 0.00000 2.85596 0.00000 0.00000
|
||
|
5 5S 0.06055 0.00000 0.50901 0.00000 0.00000
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.04970
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.05136 0.00000
|
||
|
8 6PZ -0.01581 0.00000 0.13078 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 -0.17618
|
||
|
10 7PY 0.00000 0.00000 0.00000 -0.18367 0.00000
|
||
|
11 7PZ 0.07183 0.00000 -0.60530 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 -0.49454
|
||
|
13 8PY 0.00000 0.00000 0.00000 -0.48204 0.00000
|
||
|
14 8PZ -0.11650 0.00000 -0.35340 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 -0.35744
|
||
|
16 9PY 0.00000 0.00000 0.00000 -0.36086 0.00000
|
||
|
17 9PZ 0.02122 0.00000 -0.37251 0.00000 0.00000
|
||
|
18 10D 0 0.01423 0.00000 -0.30946 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 -0.39013
|
||
|
20 10D-1 0.00000 0.00000 0.00000 -0.37262 0.00000
|
||
|
21 10D+2 -0.07434 0.00000 -0.00640 0.00000 0.00000
|
||
|
22 10D-2 0.00000 -0.07450 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.02368 0.00000 0.59433 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 1.06767
|
||
|
25 11D-1 0.00000 0.00000 0.00000 1.05605 0.00000
|
||
|
26 11D+2 -0.31659 0.00000 -0.01149 0.00000 0.00000
|
||
|
27 11D-2 0.00000 -0.31721 0.00000 0.00000 0.00000
|
||
|
28 2 O 1S 0.00149 0.00000 0.01621 0.00000 0.00000
|
||
|
29 2S 0.02416 0.00000 -0.07263 0.00000 0.00000
|
||
|
30 3S -0.08821 0.00000 -0.31591 0.00000 0.00000
|
||
|
31 4S 0.01081 0.00000 -1.66692 0.00000 0.00000
|
||
|
32 5PX 0.00000 0.00000 0.00000 0.00000 0.24029
|
||
|
33 5PY 0.00000 0.00000 0.00000 0.24229 0.00000
|
||
|
34 5PZ 0.01032 0.00000 -0.29579 0.00000 0.00000
|
||
|
35 6PX 0.00000 0.00000 0.00000 0.00000 0.01510
|
||
|
36 6PY 0.00000 0.00000 0.00000 0.00001 0.00000
|
||
|
37 6PZ -0.02873 0.00000 -0.21706 0.00000 0.00000
|
||
|
38 7PX 0.00000 0.00000 0.00000 0.00000 0.75826
|
||
|
39 7PY 0.00000 0.00000 0.00000 0.76113 0.00000
|
||
|
40 7PZ 0.01436 0.00000 -0.86294 0.00000 0.00000
|
||
|
41 8D 0 -0.00107 0.00000 0.00461 0.00000 0.00000
|
||
|
42 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00727
|
||
|
43 8D-1 0.00000 0.00000 0.00000 -0.00693 0.00000
|
||
|
44 8D+2 -0.02214 0.00000 -0.00123 0.00000 0.00000
|
||
|
45 8D-2 0.00000 -0.02225 0.00000 0.00000 0.00000
|
||
|
46 9D 0 0.02738 0.00000 -0.79075 0.00000 0.00000
|
||
|
47 9D+1 0.00000 0.00000 0.00000 0.00000 1.18399
|
||
|
48 9D-1 0.00000 0.00000 0.00000 1.18622 0.00000
|
||
|
49 9D+2 1.04675 0.00000 0.05811 0.00000 0.00000
|
||
|
50 9D-2 0.00000 1.04932 0.00000 0.00000 0.00000
|
||
|
36 37 38 39 40
|
||
|
V V V V V
|
||
|
Eigenvalues -- 1.31807 1.34768 1.34809 1.35000 1.35707
|
||
|
1 1 Cl 1S 0.00000 -0.01089 0.00000 0.00000 -0.10864
|
||
|
2 2S 0.00000 -0.05138 0.00000 0.00000 -0.49955
|
||
|
3 3S 0.00000 -0.21157 0.00000 0.00000 -2.09164
|
||
|
4 4S 0.00000 0.42199 0.00000 0.00000 4.05316
|
||
|
5 5S 0.00000 0.16446 0.00000 0.00000 1.70586
|
||
|
6 6PX 0.00000 0.00000 0.00000 -0.00446 0.00000
|
||
|
7 6PY 0.00191 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.00000 -0.00572 0.00000 0.00000 -0.06805
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.04296 0.00000
|
||
|
10 7PY 0.02473 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.03407 0.00000 0.00000 0.38965
|
||
|
12 8PX 0.00000 0.00000 0.00000 -0.27730 0.00000
|
||
|
13 8PY -0.29924 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00000 -0.26696 0.00000 0.00000 -2.64011
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.02832 0.00000
|
||
|
16 9PY 0.02690 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00000 -0.03417 0.00000 0.00000 -0.39265
|
||
|
18 10D 0 0.00000 0.06752 0.00000 0.00000 0.52016
|
||
|
19 10D+1 0.00000 0.00000 0.00000 -0.89240 0.00000
|
||
|
20 10D-1 -0.88241 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 1.22858 0.00000 0.00000 -0.12513
|
||
|
22 10D-2 0.00000 0.00000 1.23505 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.06312 0.00000 0.00000 0.72535
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.96425 0.00000
|
||
|
25 11D-1 0.97804 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 -0.87896 0.00000 0.00000 0.09215
|
||
|
27 11D-2 0.00000 0.00000 -0.88385 0.00000 0.00000
|
||
|
28 2 O 1S 0.00000 0.00687 0.00000 0.00000 0.06361
|
||
|
29 2S 0.00000 -0.02025 0.00000 0.00000 -0.21291
|
||
|
30 3S 0.00000 -0.11507 0.00000 0.00000 -1.13082
|
||
|
31 4S 0.00000 -0.31433 0.00000 0.00000 -3.13853
|
||
|
32 5PX 0.00000 0.00000 0.00000 -0.67496 0.00000
|
||
|
33 5PY -0.67464 0.00000 0.00000 0.00000 0.00000
|
||
|
34 5PZ 0.00000 0.01066 0.00000 0.00000 0.19597
|
||
|
35 6PX 0.00000 0.00000 0.00000 1.16725 0.00000
|
||
|
36 6PY 1.19631 0.00000 0.00000 0.00000 0.00000
|
||
|
37 6PZ 0.00000 -0.17742 0.00000 0.00000 -1.79861
|
||
|
38 7PX 0.00000 0.00000 0.00000 -0.18440 0.00000
|
||
|
39 7PY -0.17966 0.00000 0.00000 0.00000 0.00000
|
||
|
40 7PZ 0.00000 -0.09717 0.00000 0.00000 -0.88872
|
||
|
41 8D 0 0.00000 0.00030 0.00000 0.00000 -0.00770
|
||
|
42 8D+1 0.00000 0.00000 0.00000 0.02538 0.00000
|
||
|
43 8D-1 0.02519 0.00000 0.00000 0.00000 0.00000
|
||
|
44 8D+2 0.00000 0.00376 0.00000 0.00000 0.00239
|
||
|
45 8D-2 0.00000 0.00000 0.00349 0.00000 0.00000
|
||
|
46 9D 0 0.00000 -0.00137 0.00000 0.00000 0.08302
|
||
|
47 9D+1 0.00000 0.00000 0.00000 -0.04241 0.00000
|
||
|
48 9D-1 -0.01034 0.00000 0.00000 0.00000 0.00000
|
||
|
49 9D+2 0.00000 0.11830 0.00000 0.00000 -0.01290
|
||
|
50 9D-2 0.00000 0.00000 0.11895 0.00000 0.00000
|
||
|
41 42 43 44 45
|
||
|
V V V V V
|
||
|
Eigenvalues -- 1.49365 1.49930 1.53099 1.72423 2.78623
|
||
|
1 1 Cl 1S 0.01770 0.00000 0.00000 -0.03475 0.02053
|
||
|
2 2S 0.10543 0.00000 0.00000 -0.07851 0.37493
|
||
|
3 3S 0.37461 0.00000 0.00000 -0.57999 0.74824
|
||
|
4 4S -0.57391 0.00000 0.00000 -0.69464 -4.41546
|
||
|
5 5S -1.38032 0.00000 0.00000 -1.97503 -1.69650
|
||
|
6 6PX 0.00000 0.00000 0.01794 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.01906 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.05724 0.00000 0.00000 -0.12150 -0.17046
|
||
|
9 7PX 0.00000 0.00000 -0.04285 0.00000 0.00000
|
||
|
10 7PY 0.00000 -0.04450 0.00000 0.00000 0.00000
|
||
|
11 7PZ -0.32608 0.00000 0.00000 0.78833 0.99400
|
||
|
12 8PX 0.00000 0.00000 -0.61046 0.00000 0.00000
|
||
|
13 8PY 0.00000 -0.61206 0.00000 0.00000 0.00000
|
||
|
14 8PZ 1.16560 0.00000 0.00000 0.36809 3.25088
|
||
|
15 9PX 0.00000 0.00000 0.24579 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.24730 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.56397 0.00000 0.00000 0.67178 0.20907
|
||
|
18 10D 0 1.11124 0.00000 0.00000 -0.42124 -0.69990
|
||
|
19 10D+1 0.00000 0.00000 0.82139 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.84043 0.00000 0.00000 0.00000
|
||
|
21 10D+2 -0.01643 0.00000 0.00000 0.00023 0.00064
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 -1.31805 0.00000 0.00000 0.28834 -1.15901
|
||
|
24 11D+1 0.00000 0.00000 0.06611 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.04529 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.01136 0.00000 0.00000 0.00412 -0.00073
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 2 O 1S 0.01391 0.00000 0.00000 -0.03779 -0.07106
|
||
|
29 2S -0.04191 0.00000 0.00000 0.90587 -2.11347
|
||
|
30 3S 0.76521 0.00000 0.00000 -1.48730 4.84343
|
||
|
31 4S 1.60100 0.00000 0.00000 3.30098 2.55884
|
||
|
32 5PX 0.00000 0.00000 -0.65941 0.00000 0.00000
|
||
|
33 5PY 0.00000 -0.64089 0.00000 0.00000 0.00000
|
||
|
34 5PZ -0.60635 0.00000 0.00000 -0.63019 -0.56521
|
||
|
35 6PX 0.00000 0.00000 1.19574 0.00000 0.00000
|
||
|
36 6PY 0.00000 1.17821 0.00000 0.00000 0.00000
|
||
|
37 6PZ 0.95428 0.00000 0.00000 1.56834 3.51091
|
||
|
38 7PX 0.00000 0.00000 -0.31319 0.00000 0.00000
|
||
|
39 7PY 0.00000 -0.31180 0.00000 0.00000 0.00000
|
||
|
40 7PZ 0.01830 0.00000 0.00000 0.78206 0.79131
|
||
|
41 8D 0 0.06572 0.00000 0.00000 -0.05114 -0.06807
|
||
|
42 8D+1 0.00000 0.00000 -0.02898 0.00000 0.00000
|
||
|
43 8D-1 0.00000 -0.02929 0.00000 0.00000 0.00000
|
||
|
44 8D+2 0.00077 0.00000 0.00000 -0.00244 0.00252
|
||
|
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 9D 0 -0.45980 0.00000 0.00000 1.07571 1.35096
|
||
|
47 9D+1 0.00000 0.00000 0.81423 0.00000 0.00000
|
||
|
48 9D-1 0.00000 0.80982 0.00000 0.00000 0.00000
|
||
|
49 9D+2 -0.00057 0.00000 0.00000 -0.01157 0.00160
|
||
|
50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 47 48 49 50
|
||
|
V V V V V
|
||
|
Eigenvalues -- 3.46009 3.46677 3.56301 3.61353 3.61709
|
||
|
1 1 Cl 1S -0.00035 0.00000 0.00000 0.00000 -0.00278
|
||
|
2 2S 0.00613 0.00000 0.00000 0.00000 0.04215
|
||
|
3 3S 0.00675 0.00000 0.00000 0.00000 0.04159
|
||
|
4 4S 0.07802 0.00000 0.00000 0.00000 0.54711
|
||
|
5 5S 0.11095 0.00000 0.00000 0.00000 0.76686
|
||
|
6 6PX 0.00000 0.00000 0.00000 -0.00190 0.00000
|
||
|
7 6PY 0.00000 0.00000 -0.00183 0.00000 0.00000
|
||
|
8 6PZ -0.00506 0.00000 0.00000 0.00000 -0.03450
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.03003 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.02971 0.00000 0.00000
|
||
|
11 7PZ -0.00777 0.00000 0.00000 0.00000 -0.05343
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.35948 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.36068 0.00000 0.00000
|
||
|
14 8PZ -0.05492 0.00000 0.00000 0.00000 -0.38807
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.06121 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.06153 0.00000 0.00000
|
||
|
17 9PZ -0.02593 0.00000 0.00000 0.00000 -0.17765
|
||
|
18 10D 0 -0.02887 0.00000 0.00000 0.00000 -0.19298
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.02779 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.02820 0.00000 0.00000
|
||
|
21 10D+2 -0.02676 0.00000 0.00000 0.00000 0.00368
|
||
|
22 10D-2 0.00000 -0.02701 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.01981 0.00000 0.00000 0.00000 0.13928
|
||
|
24 11D+1 0.00000 0.00000 0.00000 -0.35298 0.00000
|
||
|
25 11D-1 0.00000 0.00000 -0.35442 0.00000 0.00000
|
||
|
26 11D+2 0.11609 0.00000 0.00000 0.00000 -0.01642
|
||
|
27 11D-2 0.00000 0.11724 0.00000 0.00000 0.00000
|
||
|
28 2 O 1S -0.00072 0.00000 0.00000 0.00000 -0.00090
|
||
|
29 2S 0.00663 0.00000 0.00000 0.00000 -0.00697
|
||
|
30 3S -0.00516 0.00000 0.00000 0.00000 0.01128
|
||
|
31 4S -0.16773 0.00000 0.00000 0.00000 -1.16037
|
||
|
32 5PX 0.00000 0.00000 0.00000 0.04577 0.00000
|
||
|
33 5PY 0.00000 0.00000 0.04594 0.00000 0.00000
|
||
|
34 5PZ 0.01188 0.00000 0.00000 0.00000 0.08049
|
||
|
35 6PX 0.00000 0.00000 0.00000 -0.25241 0.00000
|
||
|
36 6PY 0.00000 0.00000 -0.25304 0.00000 0.00000
|
||
|
37 6PZ -0.04577 0.00000 0.00000 0.00000 -0.32573
|
||
|
38 7PX 0.00000 0.00000 0.00000 -0.20410 0.00000
|
||
|
39 7PY 0.00000 0.00000 -0.20499 0.00000 0.00000
|
||
|
40 7PZ -0.07066 0.00000 0.00000 0.00000 -0.48905
|
||
|
41 8D 0 0.17218 0.00000 0.00000 0.00000 1.21006
|
||
|
42 8D+1 0.00000 0.00000 0.00000 1.21417 0.00000
|
||
|
43 8D-1 0.00000 0.00000 1.21419 0.00000 0.00000
|
||
|
44 8D+2 1.16088 0.00000 0.00000 0.00000 -0.16515
|
||
|
45 8D-2 0.00000 1.17258 0.00000 0.00000 0.00000
|
||
|
46 9D 0 -0.11747 0.00000 0.00000 0.00000 -0.82228
|
||
|
47 9D+1 0.00000 0.00000 0.00000 -0.89071 0.00000
|
||
|
48 9D-1 0.00000 0.00000 -0.89184 0.00000 0.00000
|
||
|
49 9D+2 -0.61153 0.00000 0.00000 0.00000 0.08698
|
||
|
50 9D-2 0.00000 -0.61765 0.00000 0.00000 0.00000
|
||
|
Alpha Density Matrix:
|
||
|
1 2 3 4 5
|
||
|
1 1 Cl 1S 1.08793
|
||
|
2 2S -0.31970 1.16514
|
||
|
3 3S 0.03458 -0.11660 0.27486
|
||
|
4 4S 0.04796 -0.17544 0.27196 0.31794
|
||
|
5 5S 0.00066 -0.00359 0.00442 0.02822 0.01255
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PZ -0.00299 0.01229 -0.01698 -0.05432 -0.02163
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00758 -0.03167 0.04026 0.12957 0.04861
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00507 -0.01789 0.03502 0.05129 0.01024
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00002 0.00033 0.00075 -0.00411 -0.00251
|
||
|
18 10D 0 -0.00031 0.00212 0.00026 -0.01688 -0.00899
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 -0.00005 0.00016 -0.00039 -0.00011 0.00014
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 -0.00072 0.00158 -0.00743 0.00187 0.00458
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 -0.00004 0.00011 -0.00017 0.00011 0.00014
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 2 O 1S 0.00038 -0.00303 0.00168 0.02898 0.01064
|
||
|
29 2S -0.00190 0.00898 -0.01156 -0.05271 -0.01688
|
||
|
30 3S -0.00408 0.01831 -0.02270 -0.08114 -0.02513
|
||
|
31 4S -0.00067 0.00420 0.00036 -0.01695 -0.00844
|
||
|
32 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 5PZ 0.00578 -0.01594 0.03973 -0.04385 -0.04555
|
||
|
35 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 6PZ 0.00237 -0.00418 0.01803 -0.05293 -0.03826
|
||
|
38 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 7PZ -0.00063 0.00299 -0.00141 -0.00732 -0.00313
|
||
|
41 8D 0 0.00090 -0.00299 0.00533 0.00044 -0.00253
|
||
|
42 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 8D+2 0.00001 -0.00003 0.00005 -0.00002 -0.00003
|
||
|
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 9D 0 0.00094 -0.00292 0.00472 -0.00476 -0.00495
|
||
|
47 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 9D+2 -0.00012 0.00042 -0.00075 -0.00096 -0.00010
|
||
|
50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 7 8 9 10
|
||
|
6 6PX 1.07555
|
||
|
7 6PY 0.00000 1.07439
|
||
|
8 6PZ 0.00000 0.00000 1.03632
|
||
|
9 7PX -0.18815 0.00000 0.00000 0.46635
|
||
|
10 7PY 0.00000 -0.18463 0.00000 0.00000 0.45657
|
||
|
11 7PZ 0.00000 0.00000 -0.08534 0.00000 0.00000
|
||
|
12 8PX -0.12717 0.00000 0.00000 0.32130 0.00000
|
||
|
13 8PY 0.00000 -0.12665 0.00000 0.00000 0.31807
|
||
|
14 8PZ 0.00000 0.00000 -0.02205 0.00000 0.00000
|
||
|
15 9PX -0.01165 0.00000 0.00000 0.02749 0.00000
|
||
|
16 9PY 0.00000 -0.00849 0.00000 0.00000 0.01960
|
||
|
17 9PZ 0.00000 0.00000 0.00403 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.01463 0.00000 0.00000
|
||
|
19 10D+1 -0.00125 0.00000 0.00000 0.00242 0.00000
|
||
|
20 10D-1 0.00000 0.00221 0.00000 0.00000 -0.00615
|
||
|
21 10D+2 0.00000 0.00000 -0.00020 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 -0.00666 0.00000 0.00000
|
||
|
24 11D+1 -0.00513 0.00000 0.00000 0.01347 0.00000
|
||
|
25 11D-1 0.00000 -0.00066 0.00000 0.00000 0.00222
|
||
|
26 11D+2 0.00000 0.00000 -0.00024 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 2 O 1S 0.00000 0.00000 -0.00646 0.00000 0.00000
|
||
|
29 2S 0.00000 0.00000 0.00880 0.00000 0.00000
|
||
|
30 3S 0.00000 0.00000 0.01928 0.00000 0.00000
|
||
|
31 4S 0.00000 0.00000 0.01233 0.00000 0.00000
|
||
|
32 5PX 0.01522 0.00000 0.00000 -0.04486 0.00000
|
||
|
33 5PY 0.00000 0.02170 0.00000 0.00000 -0.06092
|
||
|
34 5PZ 0.00000 0.00000 0.08563 0.00000 0.00000
|
||
|
35 6PX 0.01714 0.00000 0.00000 -0.04773 0.00000
|
||
|
36 6PY 0.00000 0.01457 0.00000 0.00000 -0.04100
|
||
|
37 6PZ 0.00000 0.00000 0.07013 0.00000 0.00000
|
||
|
38 7PX 0.01124 0.00000 0.00000 -0.02829 0.00000
|
||
|
39 7PY 0.00000 0.00429 0.00000 0.00000 -0.01071
|
||
|
40 7PZ 0.00000 0.00000 0.00580 0.00000 0.00000
|
||
|
41 8D 0 0.00000 0.00000 0.00410 0.00000 0.00000
|
||
|
42 8D+1 -0.00228 0.00000 0.00000 0.00565 0.00000
|
||
|
43 8D-1 0.00000 -0.00247 0.00000 0.00000 0.00609
|
||
|
44 8D+2 0.00000 0.00000 0.00004 0.00000 0.00000
|
||
|
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 9D 0 0.00000 0.00000 0.00873 0.00000 0.00000
|
||
|
47 9D+1 -0.00352 0.00000 0.00000 0.00862 0.00000
|
||
|
48 9D-1 0.00000 -0.00461 0.00000 0.00000 0.01122
|
||
|
49 9D+2 0.00000 0.00000 0.00007 0.00000 0.00000
|
||
|
50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 12 13 14 15
|
||
|
11 7PZ 0.20369
|
||
|
12 8PX 0.00000 0.22545
|
||
|
13 8PY 0.00000 0.00000 0.22521
|
||
|
14 8PZ 0.05353 0.00000 0.00000 0.02134
|
||
|
15 9PX 0.00000 0.02055 0.00000 0.00000 0.00226
|
||
|
16 9PY 0.00000 0.00000 0.01446 0.00000 0.00000
|
||
|
17 9PZ -0.00947 0.00000 0.00000 -0.00176 0.00000
|
||
|
18 10D 0 -0.03504 0.00000 0.00000 -0.00736 0.00000
|
||
|
19 10D+1 0.00000 0.00481 0.00000 0.00000 0.00139
|
||
|
20 10D-1 0.00000 0.00000 -0.00164 0.00000 0.00000
|
||
|
21 10D+2 0.00050 0.00000 0.00000 0.00006 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.01585 0.00000 0.00000 0.00175 0.00000
|
||
|
24 11D+1 0.00000 0.00908 0.00000 0.00000 0.00071
|
||
|
25 11D-1 0.00000 0.00000 0.00096 0.00000 0.00000
|
||
|
26 11D+2 0.00055 0.00000 0.00000 0.00010 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 2 O 1S 0.01020 0.00000 0.00000 -0.01715 0.00000
|
||
|
29 2S -0.01143 0.00000 0.00000 0.03114 0.00000
|
||
|
30 3S -0.03373 0.00000 0.00000 0.03213 0.00000
|
||
|
31 4S -0.02651 0.00000 0.00000 -0.00156 0.00000
|
||
|
32 5PX 0.00000 -0.07345 0.00000 0.00000 -0.01951
|
||
|
33 5PY 0.00000 0.00000 -0.08388 0.00000 0.00000
|
||
|
34 5PZ -0.19956 0.00000 0.00000 -0.05410 0.00000
|
||
|
35 6PX 0.00000 -0.06276 0.00000 0.00000 -0.01466
|
||
|
36 6PY 0.00000 0.00000 -0.05609 0.00000 0.00000
|
||
|
37 6PZ -0.16162 0.00000 0.00000 -0.04109 0.00000
|
||
|
38 7PX 0.00000 -0.02327 0.00000 0.00000 -0.00316
|
||
|
39 7PY 0.00000 0.00000 -0.00944 0.00000 0.00000
|
||
|
40 7PZ -0.01285 0.00000 0.00000 -0.00316 0.00000
|
||
|
41 8D 0 -0.00998 0.00000 0.00000 -0.00193 0.00000
|
||
|
42 8D+1 0.00000 0.00306 0.00000 0.00000 0.00000
|
||
|
43 8D-1 0.00000 0.00000 0.00347 0.00000 0.00000
|
||
|
44 8D+2 -0.00008 0.00000 0.00000 0.00002 0.00000
|
||
|
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 9D 0 -0.01919 0.00000 0.00000 -0.00377 0.00000
|
||
|
47 9D+1 0.00000 0.00393 0.00000 0.00000 -0.00029
|
||
|
48 9D-1 0.00000 0.00000 0.00583 0.00000 0.00000
|
||
|
49 9D+2 -0.00012 0.00000 0.00000 0.00010 0.00000
|
||
|
50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 17 18 19 20
|
||
|
16 9PY 0.00102
|
||
|
17 9PZ 0.00000 0.00051
|
||
|
18 10D 0 0.00000 0.00181 0.00650
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00244
|
||
|
20 10D-1 0.00033 0.00000 0.00000 0.00000 0.00201
|
||
|
21 10D+2 0.00000 -0.00003 -0.00011 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 -0.00098 -0.00335 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 -0.00009 0.00000
|
||
|
25 11D-1 -0.00004 0.00000 0.00000 0.00000 -0.00046
|
||
|
26 11D+2 0.00000 -0.00003 -0.00011 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 2 O 1S 0.00000 -0.00205 -0.00529 0.00000 0.00000
|
||
|
29 2S 0.00000 0.00383 0.01000 0.00000 0.00000
|
||
|
30 3S 0.00000 0.00551 0.01539 0.00000 0.00000
|
||
|
31 4S 0.00000 0.00176 0.00586 0.00000 0.00000
|
||
|
32 5PX 0.00000 0.00000 0.00000 -0.03304 0.00000
|
||
|
33 5PY -0.01191 0.00000 0.00000 0.00000 -0.02936
|
||
|
34 5PZ 0.00000 0.00920 0.03436 0.00000 0.00000
|
||
|
35 6PX 0.00000 0.00000 0.00000 -0.02329 0.00000
|
||
|
36 6PY -0.00793 0.00000 0.00000 0.00000 -0.01949
|
||
|
37 6PZ 0.00000 0.00770 0.02839 0.00000 0.00000
|
||
|
38 7PX 0.00000 0.00000 0.00000 -0.00306 0.00000
|
||
|
39 7PY -0.00090 0.00000 0.00000 0.00000 -0.00129
|
||
|
40 7PZ 0.00000 0.00062 0.00227 0.00000 0.00000
|
||
|
41 8D 0 0.00000 0.00054 0.00192 0.00000 0.00000
|
||
|
42 8D+1 0.00000 0.00000 0.00000 -0.00062 0.00000
|
||
|
43 8D-1 0.00009 0.00000 0.00000 0.00000 -0.00064
|
||
|
44 8D+2 0.00000 0.00001 0.00002 0.00000 0.00000
|
||
|
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 9D 0 0.00000 0.00102 0.00365 0.00000 0.00000
|
||
|
47 9D+1 0.00000 0.00000 0.00000 -0.00150 0.00000
|
||
|
48 9D-1 0.00004 0.00000 0.00000 0.00000 -0.00160
|
||
|
49 9D+2 0.00000 0.00002 0.00005 0.00000 0.00000
|
||
|
50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 22 23 24 25
|
||
|
21 10D+2 0.00000
|
||
|
22 10D-2 0.00000 0.00000
|
||
|
23 11D 0 0.00007 0.00000 0.00207
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00040
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00011
|
||
|
26 11D+2 0.00000 0.00000 0.00006 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 2 O 1S 0.00011 0.00000 0.00712 0.00000 0.00000
|
||
|
29 2S -0.00021 0.00000 -0.01054 0.00000 0.00000
|
||
|
30 3S -0.00030 0.00000 -0.01417 0.00000 0.00000
|
||
|
31 4S -0.00010 0.00000 -0.00369 0.00000 0.00000
|
||
|
32 5PX 0.00000 0.00000 0.00000 0.00083 0.00000
|
||
|
33 5PY 0.00000 0.00000 0.00000 0.00000 0.00644
|
||
|
34 5PZ -0.00059 0.00000 -0.01611 0.00000 0.00000
|
||
|
35 6PX 0.00000 0.00000 0.00000 0.00011 0.00000
|
||
|
36 6PY 0.00000 0.00000 0.00000 0.00000 0.00428
|
||
|
37 6PZ -0.00047 0.00000 -0.01364 0.00000 0.00000
|
||
|
38 7PX 0.00000 0.00000 0.00000 -0.00063 0.00000
|
||
|
39 7PY 0.00000 0.00000 0.00000 0.00000 0.00027
|
||
|
40 7PZ -0.00003 0.00000 -0.00108 0.00000 0.00000
|
||
|
41 8D 0 -0.00004 0.00000 -0.00107 0.00000 0.00000
|
||
|
42 8D+1 0.00000 0.00000 0.00000 0.00021 0.00000
|
||
|
43 8D-1 0.00000 0.00000 0.00000 0.00000 0.00015
|
||
|
44 8D+2 0.00000 0.00000 -0.00002 0.00000 0.00000
|
||
|
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 9D 0 -0.00007 0.00000 -0.00197 0.00000 0.00000
|
||
|
47 9D+1 0.00000 0.00000 0.00000 0.00035 0.00000
|
||
|
48 9D-1 0.00000 0.00000 0.00000 0.00000 0.00038
|
||
|
49 9D+2 0.00000 0.00000 -0.00004 0.00000 0.00000
|
||
|
50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 27 28 29 30
|
||
|
26 11D+2 0.00000
|
||
|
27 11D-2 0.00000 0.00000
|
||
|
28 2 O 1S 0.00009 0.00000 1.04689
|
||
|
29 2S -0.00015 0.00000 -0.09697 0.24576
|
||
|
30 3S -0.00023 0.00000 -0.14604 0.29837 0.36505
|
||
|
31 4S -0.00009 0.00000 -0.01870 0.03539 0.04539
|
||
|
32 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 5PZ -0.00059 0.00000 0.01932 -0.05360 -0.04688
|
||
|
35 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 6PZ -0.00048 0.00000 -0.00262 -0.01511 -0.00330
|
||
|
38 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 7PZ -0.00004 0.00000 -0.00158 0.00147 0.00304
|
||
|
41 8D 0 -0.00003 0.00000 -0.00055 0.00045 0.00139
|
||
|
42 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 8D+2 0.00000 0.00000 0.00015 0.00025 0.00030
|
||
|
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 9D 0 -0.00006 0.00000 -0.00390 0.00419 0.00683
|
||
|
47 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 9D+2 0.00000 0.00000 -0.00063 0.00141 0.00173
|
||
|
50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 32 33 34 35
|
||
|
31 4S 0.00834
|
||
|
32 5PX 0.00000 0.44856
|
||
|
33 5PY 0.00000 0.00000 0.48161
|
||
|
34 5PZ 0.01895 0.00000 0.00000 0.23493
|
||
|
35 6PX 0.00000 0.31658 0.00000 0.00000 0.22398
|
||
|
36 6PY 0.00000 0.00000 0.31994 0.00000 0.00000
|
||
|
37 6PZ 0.01895 0.00000 0.00000 0.17895 0.00000
|
||
|
38 7PX 0.00000 0.04213 0.00000 0.00000 0.03057
|
||
|
39 7PY 0.00000 0.00000 0.02399 0.00000 0.00000
|
||
|
40 7PZ 0.00181 0.00000 0.00000 0.01271 0.00000
|
||
|
41 8D 0 0.00147 0.00000 0.00000 0.01192 0.00000
|
||
|
42 8D+1 0.00000 0.00818 0.00000 0.00000 0.00555
|
||
|
43 8D-1 0.00000 0.00000 0.00799 0.00000 0.00000
|
||
|
44 8D+2 0.00004 0.00000 0.00000 0.00004 0.00000
|
||
|
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 9D 0 0.00315 0.00000 0.00000 0.02049 0.00000
|
||
|
47 9D+1 0.00000 0.02015 0.00000 0.00000 0.01385
|
||
|
48 9D-1 0.00000 0.00000 0.02119 0.00000 0.00000
|
||
|
49 9D+2 0.00019 0.00000 0.00000 -0.00044 0.00000
|
||
|
50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 37 38 39 40
|
||
|
36 6PY 0.21255
|
||
|
37 6PZ 0.00000 0.13973
|
||
|
38 7PX 0.00000 0.00000 0.00521
|
||
|
39 7PY 0.01594 0.00000 0.00000 0.00133
|
||
|
40 7PZ 0.00000 0.01033 0.00000 0.00000 0.00082
|
||
|
41 8D 0 0.00000 0.00928 0.00000 0.00000 0.00066
|
||
|
42 8D+1 0.00000 0.00000 0.00043 0.00000 0.00000
|
||
|
43 8D-1 0.00530 0.00000 0.00000 0.00028 0.00000
|
||
|
44 8D+2 0.00000 0.00005 0.00000 0.00000 0.00001
|
||
|
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 9D 0 0.00000 0.01653 0.00000 0.00000 0.00126
|
||
|
47 9D+1 0.00000 0.00000 0.00134 0.00000 0.00000
|
||
|
48 9D-1 0.01406 0.00000 0.00000 0.00082 0.00000
|
||
|
49 9D+2 0.00000 -0.00016 0.00000 0.00000 0.00001
|
||
|
50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 42 43 44 45
|
||
|
41 8D 0 0.00069
|
||
|
42 8D+1 0.00000 0.00024
|
||
|
43 8D-1 0.00000 0.00000 0.00024
|
||
|
44 8D+2 0.00001 0.00000 0.00000 0.00000
|
||
|
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 9D 0 0.00118 0.00000 0.00000 0.00001 0.00000
|
||
|
47 9D+1 0.00000 0.00052 0.00000 0.00000 0.00000
|
||
|
48 9D-1 0.00000 0.00000 0.00057 0.00000 0.00000
|
||
|
49 9D+2 -0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 47 48 49 50
|
||
|
46 9D 0 0.00214
|
||
|
47 9D+1 0.00000 0.00115
|
||
|
48 9D-1 0.00000 0.00000 0.00136
|
||
|
49 9D+2 0.00001 0.00000 0.00000 0.00001
|
||
|
50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
Beta Density Matrix:
|
||
|
1 2 3 4 5
|
||
|
1 1 Cl 1S 1.08793
|
||
|
2 2S -0.31970 1.16514
|
||
|
3 3S 0.03458 -0.11660 0.27486
|
||
|
4 4S 0.04796 -0.17544 0.27196 0.31794
|
||
|
5 5S 0.00066 -0.00359 0.00442 0.02822 0.01255
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PZ -0.00299 0.01229 -0.01698 -0.05432 -0.02163
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00758 -0.03167 0.04026 0.12957 0.04861
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00507 -0.01789 0.03502 0.05129 0.01024
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00002 0.00033 0.00075 -0.00411 -0.00251
|
||
|
18 10D 0 -0.00031 0.00212 0.00026 -0.01688 -0.00899
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 -0.00005 0.00016 -0.00039 -0.00011 0.00014
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 -0.00072 0.00158 -0.00743 0.00187 0.00458
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 -0.00004 0.00011 -0.00017 0.00011 0.00014
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 2 O 1S 0.00038 -0.00303 0.00168 0.02898 0.01064
|
||
|
29 2S -0.00190 0.00898 -0.01156 -0.05271 -0.01688
|
||
|
30 3S -0.00408 0.01831 -0.02270 -0.08114 -0.02513
|
||
|
31 4S -0.00067 0.00420 0.00036 -0.01695 -0.00844
|
||
|
32 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 5PZ 0.00578 -0.01594 0.03973 -0.04385 -0.04555
|
||
|
35 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 6PZ 0.00237 -0.00418 0.01803 -0.05293 -0.03826
|
||
|
38 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 7PZ -0.00063 0.00299 -0.00141 -0.00732 -0.00313
|
||
|
41 8D 0 0.00090 -0.00299 0.00533 0.00044 -0.00253
|
||
|
42 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 8D+2 0.00001 -0.00003 0.00005 -0.00002 -0.00003
|
||
|
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 9D 0 0.00094 -0.00292 0.00472 -0.00476 -0.00495
|
||
|
47 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 9D+2 -0.00012 0.00042 -0.00075 -0.00096 -0.00010
|
||
|
50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 7 8 9 10
|
||
|
6 6PX 1.07555
|
||
|
7 6PY 0.00000 1.06628
|
||
|
8 6PZ 0.00000 0.00000 1.03632
|
||
|
9 7PX -0.18815 0.00000 0.00000 0.46635
|
||
|
10 7PY 0.00000 -0.16369 0.00000 0.00000 0.40251
|
||
|
11 7PZ 0.00000 0.00000 -0.08534 0.00000 0.00000
|
||
|
12 8PX -0.12717 0.00000 0.00000 0.32130 0.00000
|
||
|
13 8PY 0.00000 -0.10697 0.00000 0.00000 0.26726
|
||
|
14 8PZ 0.00000 0.00000 -0.02205 0.00000 0.00000
|
||
|
15 9PX -0.01165 0.00000 0.00000 0.02749 0.00000
|
||
|
16 9PY 0.00000 -0.00645 0.00000 0.00000 0.01433
|
||
|
17 9PZ 0.00000 0.00000 0.00403 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.01463 0.00000 0.00000
|
||
|
19 10D+1 -0.00125 0.00000 0.00000 0.00242 0.00000
|
||
|
20 10D-1 0.00000 0.00564 0.00000 0.00000 -0.01500
|
||
|
21 10D+2 0.00000 0.00000 -0.00020 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 -0.00666 0.00000 0.00000
|
||
|
24 11D+1 -0.00513 0.00000 0.00000 0.01347 0.00000
|
||
|
25 11D-1 0.00000 -0.00138 0.00000 0.00000 0.00410
|
||
|
26 11D+2 0.00000 0.00000 -0.00024 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 2 O 1S 0.00000 0.00000 -0.00646 0.00000 0.00000
|
||
|
29 2S 0.00000 0.00000 0.00880 0.00000 0.00000
|
||
|
30 3S 0.00000 0.00000 0.01928 0.00000 0.00000
|
||
|
31 4S 0.00000 0.00000 0.01233 0.00000 0.00000
|
||
|
32 5PX 0.01522 0.00000 0.00000 -0.04486 0.00000
|
||
|
33 5PY 0.00000 -0.03928 0.00000 0.00000 0.09651
|
||
|
34 5PZ 0.00000 0.00000 0.08563 0.00000 0.00000
|
||
|
35 6PX 0.01714 0.00000 0.00000 -0.04773 0.00000
|
||
|
36 6PY 0.00000 -0.02595 0.00000 0.00000 0.06362
|
||
|
37 6PZ 0.00000 0.00000 0.07013 0.00000 0.00000
|
||
|
38 7PX 0.01124 0.00000 0.00000 -0.02829 0.00000
|
||
|
39 7PY 0.00000 0.00102 0.00000 0.00000 -0.00229
|
||
|
40 7PZ 0.00000 0.00000 0.00580 0.00000 0.00000
|
||
|
41 8D 0 0.00000 0.00000 0.00410 0.00000 0.00000
|
||
|
42 8D+1 -0.00228 0.00000 0.00000 0.00565 0.00000
|
||
|
43 8D-1 0.00000 -0.00327 0.00000 0.00000 0.00816
|
||
|
44 8D+2 0.00000 0.00000 0.00004 0.00000 0.00000
|
||
|
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 9D 0 0.00000 0.00000 0.00873 0.00000 0.00000
|
||
|
47 9D+1 -0.00352 0.00000 0.00000 0.00862 0.00000
|
||
|
48 9D-1 0.00000 -0.00688 0.00000 0.00000 0.01709
|
||
|
49 9D+2 0.00000 0.00000 0.00007 0.00000 0.00000
|
||
|
50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 12 13 14 15
|
||
|
11 7PZ 0.20369
|
||
|
12 8PX 0.00000 0.22545
|
||
|
13 8PY 0.00000 0.00000 0.17746
|
||
|
14 8PZ 0.05353 0.00000 0.00000 0.02134
|
||
|
15 9PX 0.00000 0.02055 0.00000 0.00000 0.00226
|
||
|
16 9PY 0.00000 0.00000 0.00951 0.00000 0.00000
|
||
|
17 9PZ -0.00947 0.00000 0.00000 -0.00176 0.00000
|
||
|
18 10D 0 -0.03504 0.00000 0.00000 -0.00736 0.00000
|
||
|
19 10D+1 0.00000 0.00481 0.00000 0.00000 0.00139
|
||
|
20 10D-1 0.00000 0.00000 -0.00996 0.00000 0.00000
|
||
|
21 10D+2 0.00050 0.00000 0.00000 0.00006 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.01585 0.00000 0.00000 0.00175 0.00000
|
||
|
24 11D+1 0.00000 0.00908 0.00000 0.00000 0.00071
|
||
|
25 11D-1 0.00000 0.00000 0.00272 0.00000 0.00000
|
||
|
26 11D+2 0.00055 0.00000 0.00000 0.00010 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 2 O 1S 0.01020 0.00000 0.00000 -0.01715 0.00000
|
||
|
29 2S -0.01143 0.00000 0.00000 0.03114 0.00000
|
||
|
30 3S -0.03373 0.00000 0.00000 0.03213 0.00000
|
||
|
31 4S -0.02651 0.00000 0.00000 -0.00156 0.00000
|
||
|
32 5PX 0.00000 -0.07345 0.00000 0.00000 -0.01951
|
||
|
33 5PY 0.00000 0.00000 0.06408 0.00000 0.00000
|
||
|
34 5PZ -0.19956 0.00000 0.00000 -0.05410 0.00000
|
||
|
35 6PX 0.00000 -0.06276 0.00000 0.00000 -0.01466
|
||
|
36 6PY 0.00000 0.00000 0.04224 0.00000 0.00000
|
||
|
37 6PZ -0.16162 0.00000 0.00000 -0.04109 0.00000
|
||
|
38 7PX 0.00000 -0.02327 0.00000 0.00000 -0.00316
|
||
|
39 7PY 0.00000 0.00000 -0.00152 0.00000 0.00000
|
||
|
40 7PZ -0.01285 0.00000 0.00000 -0.00316 0.00000
|
||
|
41 8D 0 -0.00998 0.00000 0.00000 -0.00193 0.00000
|
||
|
42 8D+1 0.00000 0.00306 0.00000 0.00000 0.00000
|
||
|
43 8D-1 0.00000 0.00000 0.00542 0.00000 0.00000
|
||
|
44 8D+2 -0.00008 0.00000 0.00000 0.00002 0.00000
|
||
|
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 9D 0 -0.01919 0.00000 0.00000 -0.00377 0.00000
|
||
|
47 9D+1 0.00000 0.00393 0.00000 0.00000 -0.00029
|
||
|
48 9D-1 0.00000 0.00000 0.01135 0.00000 0.00000
|
||
|
49 9D+2 -0.00012 0.00000 0.00000 0.00010 0.00000
|
||
|
50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 17 18 19 20
|
||
|
16 9PY 0.00051
|
||
|
17 9PZ 0.00000 0.00051
|
||
|
18 10D 0 0.00000 0.00181 0.00650
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00244
|
||
|
20 10D-1 -0.00053 0.00000 0.00000 0.00000 0.00056
|
||
|
21 10D+2 0.00000 -0.00003 -0.00011 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 -0.00098 -0.00335 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 -0.00009 0.00000
|
||
|
25 11D-1 0.00015 0.00000 0.00000 0.00000 -0.00015
|
||
|
26 11D+2 0.00000 -0.00003 -0.00011 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 2 O 1S 0.00000 -0.00205 -0.00529 0.00000 0.00000
|
||
|
29 2S 0.00000 0.00383 0.01000 0.00000 0.00000
|
||
|
30 3S 0.00000 0.00551 0.01539 0.00000 0.00000
|
||
|
31 4S 0.00000 0.00176 0.00586 0.00000 0.00000
|
||
|
32 5PX 0.00000 0.00000 0.00000 -0.03304 0.00000
|
||
|
33 5PY 0.00344 0.00000 0.00000 0.00000 -0.00360
|
||
|
34 5PZ 0.00000 0.00920 0.03436 0.00000 0.00000
|
||
|
35 6PX 0.00000 0.00000 0.00000 -0.02329 0.00000
|
||
|
36 6PY 0.00226 0.00000 0.00000 0.00000 -0.00237
|
||
|
37 6PZ 0.00000 0.00770 0.02839 0.00000 0.00000
|
||
|
38 7PX 0.00000 0.00000 0.00000 -0.00306 0.00000
|
||
|
39 7PY -0.00008 0.00000 0.00000 0.00000 0.00009
|
||
|
40 7PZ 0.00000 0.00062 0.00227 0.00000 0.00000
|
||
|
41 8D 0 0.00000 0.00054 0.00192 0.00000 0.00000
|
||
|
42 8D+1 0.00000 0.00000 0.00000 -0.00062 0.00000
|
||
|
43 8D-1 0.00029 0.00000 0.00000 0.00000 -0.00030
|
||
|
44 8D+2 0.00000 0.00001 0.00002 0.00000 0.00000
|
||
|
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 9D 0 0.00000 0.00102 0.00365 0.00000 0.00000
|
||
|
47 9D+1 0.00000 0.00000 0.00000 -0.00150 0.00000
|
||
|
48 9D-1 0.00061 0.00000 0.00000 0.00000 -0.00064
|
||
|
49 9D+2 0.00000 0.00002 0.00005 0.00000 0.00000
|
||
|
50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 22 23 24 25
|
||
|
21 10D+2 0.00000
|
||
|
22 10D-2 0.00000 0.00000
|
||
|
23 11D 0 0.00007 0.00000 0.00207
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00040
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00004
|
||
|
26 11D+2 0.00000 0.00000 0.00006 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 2 O 1S 0.00011 0.00000 0.00712 0.00000 0.00000
|
||
|
29 2S -0.00021 0.00000 -0.01054 0.00000 0.00000
|
||
|
30 3S -0.00030 0.00000 -0.01417 0.00000 0.00000
|
||
|
31 4S -0.00010 0.00000 -0.00369 0.00000 0.00000
|
||
|
32 5PX 0.00000 0.00000 0.00000 0.00083 0.00000
|
||
|
33 5PY 0.00000 0.00000 0.00000 0.00000 0.00098
|
||
|
34 5PZ -0.00059 0.00000 -0.01611 0.00000 0.00000
|
||
|
35 6PX 0.00000 0.00000 0.00000 0.00011 0.00000
|
||
|
36 6PY 0.00000 0.00000 0.00000 0.00000 0.00065
|
||
|
37 6PZ -0.00047 0.00000 -0.01364 0.00000 0.00000
|
||
|
38 7PX 0.00000 0.00000 0.00000 -0.00063 0.00000
|
||
|
39 7PY 0.00000 0.00000 0.00000 0.00000 -0.00002
|
||
|
40 7PZ -0.00003 0.00000 -0.00108 0.00000 0.00000
|
||
|
41 8D 0 -0.00004 0.00000 -0.00107 0.00000 0.00000
|
||
|
42 8D+1 0.00000 0.00000 0.00000 0.00021 0.00000
|
||
|
43 8D-1 0.00000 0.00000 0.00000 0.00000 0.00008
|
||
|
44 8D+2 0.00000 0.00000 -0.00002 0.00000 0.00000
|
||
|
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 9D 0 -0.00007 0.00000 -0.00197 0.00000 0.00000
|
||
|
47 9D+1 0.00000 0.00000 0.00000 0.00035 0.00000
|
||
|
48 9D-1 0.00000 0.00000 0.00000 0.00000 0.00017
|
||
|
49 9D+2 0.00000 0.00000 -0.00004 0.00000 0.00000
|
||
|
50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 27 28 29 30
|
||
|
26 11D+2 0.00000
|
||
|
27 11D-2 0.00000 0.00000
|
||
|
28 2 O 1S 0.00009 0.00000 1.04689
|
||
|
29 2S -0.00015 0.00000 -0.09697 0.24576
|
||
|
30 3S -0.00023 0.00000 -0.14604 0.29837 0.36505
|
||
|
31 4S -0.00009 0.00000 -0.01870 0.03539 0.04539
|
||
|
32 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 5PZ -0.00059 0.00000 0.01932 -0.05360 -0.04688
|
||
|
35 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 6PZ -0.00048 0.00000 -0.00262 -0.01511 -0.00330
|
||
|
38 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 7PZ -0.00004 0.00000 -0.00158 0.00147 0.00304
|
||
|
41 8D 0 -0.00003 0.00000 -0.00055 0.00045 0.00139
|
||
|
42 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 8D+2 0.00000 0.00000 0.00015 0.00025 0.00030
|
||
|
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 9D 0 -0.00006 0.00000 -0.00390 0.00419 0.00683
|
||
|
47 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 9D+2 0.00000 0.00000 -0.00063 0.00141 0.00173
|
||
|
50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 32 33 34 35
|
||
|
31 4S 0.00834
|
||
|
32 5PX 0.00000 0.44856
|
||
|
33 5PY 0.00000 0.00000 0.02314
|
||
|
34 5PZ 0.01895 0.00000 0.00000 0.23493
|
||
|
35 6PX 0.00000 0.31658 0.00000 0.00000 0.22398
|
||
|
36 6PY 0.00000 0.00000 0.01526 0.00000 0.00000
|
||
|
37 6PZ 0.01895 0.00000 0.00000 0.17895 0.00000
|
||
|
38 7PX 0.00000 0.04213 0.00000 0.00000 0.03057
|
||
|
39 7PY 0.00000 0.00000 -0.00055 0.00000 0.00000
|
||
|
40 7PZ 0.00181 0.00000 0.00000 0.01271 0.00000
|
||
|
41 8D 0 0.00147 0.00000 0.00000 0.01192 0.00000
|
||
|
42 8D+1 0.00000 0.00818 0.00000 0.00000 0.00555
|
||
|
43 8D-1 0.00000 0.00000 0.00196 0.00000 0.00000
|
||
|
44 8D+2 0.00004 0.00000 0.00000 0.00004 0.00000
|
||
|
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 9D 0 0.00315 0.00000 0.00000 0.02049 0.00000
|
||
|
47 9D+1 0.00000 0.02015 0.00000 0.00000 0.01385
|
||
|
48 9D-1 0.00000 0.00000 0.00410 0.00000 0.00000
|
||
|
49 9D+2 0.00019 0.00000 0.00000 -0.00044 0.00000
|
||
|
50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 37 38 39 40
|
||
|
36 6PY 0.01006
|
||
|
37 6PZ 0.00000 0.13973
|
||
|
38 7PX 0.00000 0.00000 0.00521
|
||
|
39 7PY -0.00036 0.00000 0.00000 0.00001
|
||
|
40 7PZ 0.00000 0.01033 0.00000 0.00000 0.00082
|
||
|
41 8D 0 0.00000 0.00928 0.00000 0.00000 0.00066
|
||
|
42 8D+1 0.00000 0.00000 0.00043 0.00000 0.00000
|
||
|
43 8D-1 0.00129 0.00000 0.00000 -0.00005 0.00000
|
||
|
44 8D+2 0.00000 0.00005 0.00000 0.00000 0.00001
|
||
|
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 9D 0 0.00000 0.01653 0.00000 0.00000 0.00126
|
||
|
47 9D+1 0.00000 0.00000 0.00134 0.00000 0.00000
|
||
|
48 9D-1 0.00270 0.00000 0.00000 -0.00010 0.00000
|
||
|
49 9D+2 0.00000 -0.00016 0.00000 0.00000 0.00001
|
||
|
50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 42 43 44 45
|
||
|
41 8D 0 0.00069
|
||
|
42 8D+1 0.00000 0.00024
|
||
|
43 8D-1 0.00000 0.00000 0.00017
|
||
|
44 8D+2 0.00001 0.00000 0.00000 0.00000
|
||
|
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 9D 0 0.00118 0.00000 0.00000 0.00001 0.00000
|
||
|
47 9D+1 0.00000 0.00052 0.00000 0.00000 0.00000
|
||
|
48 9D-1 0.00000 0.00000 0.00035 0.00000 0.00000
|
||
|
49 9D+2 -0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 47 48 49 50
|
||
|
46 9D 0 0.00214
|
||
|
47 9D+1 0.00000 0.00115
|
||
|
48 9D-1 0.00000 0.00000 0.00073
|
||
|
49 9D+2 0.00001 0.00000 0.00000 0.00001
|
||
|
50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
Full Mulliken population analysis:
|
||
|
1 2 3 4 5
|
||
|
1 1 Cl 1S 2.17586
|
||
|
2 2S -0.17663 2.33027
|
||
|
3 3S -0.00363 -0.03860 0.54973
|
||
|
4 4S 0.00444 -0.10793 0.45885 0.63588
|
||
|
5 5S 0.00003 -0.00099 0.00442 0.04444 0.02511
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 2 O 1S 0.00000 0.00000 0.00001 0.00140 0.00071
|
||
|
29 2S 0.00000 0.00002 -0.00117 -0.01590 -0.00658
|
||
|
30 3S -0.00003 0.00124 -0.00824 -0.05368 -0.02051
|
||
|
31 4S -0.00002 0.00069 0.00022 -0.01762 -0.01221
|
||
|
32 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 5PZ 0.00000 -0.00007 0.00587 -0.00970 -0.00458
|
||
|
35 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 6PZ 0.00008 -0.00095 0.01406 -0.04818 -0.01881
|
||
|
38 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 7PZ -0.00002 0.00075 -0.00121 -0.00888 -0.00346
|
||
|
41 8D 0 0.00000 -0.00003 0.00096 0.00006 -0.00005
|
||
|
42 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 9D 0 0.00005 -0.00095 0.00371 -0.00281 -0.00064
|
||
|
47 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 7 8 9 10
|
||
|
6 6PX 2.15111
|
||
|
7 6PY 0.00000 2.14067
|
||
|
8 6PZ 0.00000 0.00000 2.07263
|
||
|
9 7PX -0.12802 0.00000 0.00000 0.93271
|
||
|
10 7PY 0.00000 -0.11850 0.00000 0.00000 0.85909
|
||
|
11 7PZ 0.00000 0.00000 -0.05807 0.00000 0.00000
|
||
|
12 8PX -0.02278 0.00000 0.00000 0.39802 0.00000
|
||
|
13 8PY 0.00000 -0.02092 0.00000 0.00000 0.36254
|
||
|
14 8PZ 0.00000 0.00000 -0.00395 0.00000 0.00000
|
||
|
15 9PX -0.00049 0.00000 0.00000 0.01110 0.00000
|
||
|
16 9PY 0.00000 -0.00031 0.00000 0.00000 0.00685
|
||
|
17 9PZ 0.00000 0.00000 0.00017 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 2 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 2S 0.00000 0.00000 -0.00004 0.00000 0.00000
|
||
|
30 3S 0.00000 0.00000 -0.00094 0.00000 0.00000
|
||
|
31 4S 0.00000 0.00000 -0.00041 0.00000 0.00000
|
||
|
32 5PX 0.00001 0.00000 0.00000 -0.00224 0.00000
|
||
|
33 5PY 0.00000 -0.00001 0.00000 0.00000 0.00089
|
||
|
34 5PZ 0.00000 0.00000 -0.00087 0.00000 0.00000
|
||
|
35 6PX 0.00056 0.00000 0.00000 -0.01495 0.00000
|
||
|
36 6PY 0.00000 -0.00019 0.00000 0.00000 0.00354
|
||
|
37 6PZ 0.00000 0.00000 -0.00809 0.00000 0.00000
|
||
|
38 7PX 0.00041 0.00000 0.00000 -0.00974 0.00000
|
||
|
39 7PY 0.00000 0.00010 0.00000 0.00000 -0.00224
|
||
|
40 7PZ 0.00000 0.00000 -0.00004 0.00000 0.00000
|
||
|
41 8D 0 0.00000 0.00000 -0.00008 0.00000 0.00000
|
||
|
42 8D+1 -0.00001 0.00000 0.00000 0.00061 0.00000
|
||
|
43 8D-1 0.00000 -0.00001 0.00000 0.00000 0.00077
|
||
|
44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 9D 0 0.00000 0.00000 -0.00136 0.00000 0.00000
|
||
|
47 9D+1 -0.00028 0.00000 0.00000 0.00507 0.00000
|
||
|
48 9D-1 0.00000 -0.00046 0.00000 0.00000 0.00832
|
||
|
49 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 12 13 14 15
|
||
|
11 7PZ 0.40738
|
||
|
12 8PX 0.00000 0.45089
|
||
|
13 8PY 0.00000 0.00000 0.40266
|
||
|
14 8PZ 0.06631 0.00000 0.00000 0.04269
|
||
|
15 9PX 0.00000 0.02603 0.00000 0.00000 0.00452
|
||
|
16 9PY 0.00000 0.00000 0.01519 0.00000 0.00000
|
||
|
17 9PZ -0.00382 0.00000 0.00000 -0.00223 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 2 O 1S -0.00022 0.00000 0.00000 0.00228 0.00000
|
||
|
29 2S 0.00245 0.00000 0.00000 -0.02182 0.00000
|
||
|
30 3S 0.01631 0.00000 0.00000 -0.03629 0.00000
|
||
|
31 4S 0.00821 0.00000 0.00000 0.00139 0.00000
|
||
|
32 5PX 0.00000 -0.01292 0.00000 0.00000 -0.00220
|
||
|
33 5PY 0.00000 0.00000 -0.00174 0.00000 0.00000
|
||
|
34 5PZ 0.05575 0.00000 0.00000 0.01491 0.00000
|
||
|
35 6PX 0.00000 -0.04569 0.00000 0.00000 -0.00849
|
||
|
36 6PY 0.00000 0.00000 -0.00504 0.00000 0.00000
|
||
|
37 6PZ 0.11850 0.00000 0.00000 0.02535 0.00000
|
||
|
38 7PX 0.00000 -0.02404 0.00000 0.00000 -0.00470
|
||
|
39 7PY 0.00000 0.00000 -0.00566 0.00000 0.00000
|
||
|
40 7PZ 0.00047 0.00000 0.00000 -0.00042 0.00000
|
||
|
41 8D 0 0.00298 0.00000 0.00000 0.00010 0.00000
|
||
|
42 8D+1 0.00000 0.00045 0.00000 0.00000 0.00000
|
||
|
43 8D-1 0.00000 0.00000 0.00066 0.00000 0.00000
|
||
|
44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 9D 0 0.01168 0.00000 0.00000 -0.00004 0.00000
|
||
|
47 9D+1 0.00000 0.00285 0.00000 0.00000 -0.00006
|
||
|
48 9D-1 0.00000 0.00000 0.00622 0.00000 0.00000
|
||
|
49 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 17 18 19 20
|
||
|
16 9PY 0.00153
|
||
|
17 9PZ 0.00000 0.00103
|
||
|
18 10D 0 0.00000 0.00000 0.01300
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00487
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00257
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 -0.00398 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 -0.00010 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 -0.00036
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 2 O 1S 0.00000 0.00017 -0.00021 0.00000 0.00000
|
||
|
29 2S 0.00000 -0.00174 0.00328 0.00000 0.00000
|
||
|
30 3S 0.00000 -0.00483 0.00644 0.00000 0.00000
|
||
|
31 4S 0.00000 -0.00210 0.00054 0.00000 0.00000
|
||
|
32 5PX 0.00000 0.00000 0.00000 0.00449 0.00000
|
||
|
33 5PY -0.00048 0.00000 0.00000 0.00000 0.00224
|
||
|
34 5PZ 0.00000 0.00020 0.01372 0.00000 0.00000
|
||
|
35 6PX 0.00000 0.00000 0.00000 0.01027 0.00000
|
||
|
36 6PY -0.00164 0.00000 0.00000 0.00000 0.00482
|
||
|
37 6PZ 0.00000 0.00124 0.01026 0.00000 0.00000
|
||
|
38 7PX 0.00000 0.00000 0.00000 0.00048 0.00000
|
||
|
39 7PY -0.00073 0.00000 0.00000 0.00000 0.00009
|
||
|
40 7PZ 0.00000 0.00046 -0.00018 0.00000 0.00000
|
||
|
41 8D 0 0.00000 0.00001 0.00074 0.00000 0.00000
|
||
|
42 8D+1 0.00000 0.00000 0.00000 0.00017 0.00000
|
||
|
43 8D-1 0.00001 0.00000 0.00000 0.00000 0.00013
|
||
|
44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 9D 0 0.00000 0.00015 0.00076 0.00000 0.00000
|
||
|
47 9D+1 0.00000 0.00000 0.00000 0.00107 0.00000
|
||
|
48 9D-1 0.00007 0.00000 0.00000 0.00000 0.00080
|
||
|
49 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 22 23 24 25
|
||
|
21 10D+2 0.00000
|
||
|
22 10D-2 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00413
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00080
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00015
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 2 O 1S 0.00000 0.00000 0.00133 0.00000 0.00000
|
||
|
29 2S 0.00000 0.00000 -0.00893 0.00000 0.00000
|
||
|
30 3S 0.00000 0.00000 -0.01406 0.00000 0.00000
|
||
|
31 4S 0.00000 0.00000 -0.00129 0.00000 0.00000
|
||
|
32 5PX 0.00000 0.00000 0.00000 -0.00031 0.00000
|
||
|
33 5PY 0.00000 0.00000 0.00000 0.00000 -0.00140
|
||
|
34 5PZ 0.00000 0.00000 -0.00362 0.00000 0.00000
|
||
|
35 6PX 0.00000 0.00000 0.00000 -0.00012 0.00000
|
||
|
36 6PY 0.00000 0.00000 0.00000 0.00000 -0.00262
|
||
|
37 6PZ 0.00000 0.00000 -0.00062 0.00000 0.00000
|
||
|
38 7PX 0.00000 0.00000 0.00000 0.00039 0.00000
|
||
|
39 7PY 0.00000 0.00000 0.00000 0.00000 -0.00008
|
||
|
40 7PZ 0.00000 0.00000 0.00042 0.00000 0.00000
|
||
|
41 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 8D+1 0.00000 0.00000 0.00000 -0.00005 0.00000
|
||
|
43 8D-1 0.00000 0.00000 0.00000 0.00000 -0.00003
|
||
|
44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 9D 0 0.00000 0.00000 0.00036 0.00000 0.00000
|
||
|
47 9D+1 0.00000 0.00000 0.00000 -0.00025 0.00000
|
||
|
48 9D-1 0.00000 0.00000 0.00000 0.00000 -0.00020
|
||
|
49 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 27 28 29 30
|
||
|
26 11D+2 0.00000
|
||
|
27 11D-2 0.00000 0.00000
|
||
|
28 2 O 1S 0.00000 0.00000 2.09379
|
||
|
29 2S 0.00000 0.00000 -0.04367 0.49152
|
||
|
30 3S 0.00000 0.00000 -0.05369 0.47275 0.73009
|
||
|
31 4S 0.00000 0.00000 -0.00262 0.02746 0.06624
|
||
|
32 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 32 33 34 35
|
||
|
31 4S 0.01667
|
||
|
32 5PX 0.00000 0.89713
|
||
|
33 5PY 0.00000 0.00000 0.50475
|
||
|
34 5PZ 0.00000 0.00000 0.00000 0.46986
|
||
|
35 6PX 0.00000 0.31738 0.00000 0.00000 0.44797
|
||
|
36 6PY 0.00000 0.00000 0.16803 0.00000 0.00000
|
||
|
37 6PZ 0.00000 0.00000 0.00000 0.17940 0.00000
|
||
|
38 7PX 0.00000 0.01102 0.00000 0.00000 0.03490
|
||
|
39 7PY 0.00000 0.00000 0.00306 0.00000 0.00000
|
||
|
40 7PZ 0.00000 0.00000 0.00000 0.00332 0.00000
|
||
|
41 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 37 38 39 40
|
||
|
36 6PY 0.22260
|
||
|
37 6PZ 0.00000 0.27946
|
||
|
38 7PX 0.00000 0.00000 0.01043
|
||
|
39 7PY 0.00889 0.00000 0.00000 0.00134
|
||
|
40 7PZ 0.00000 0.01179 0.00000 0.00000 0.00164
|
||
|
41 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 42 43 44 45
|
||
|
41 8D 0 0.00138
|
||
|
42 8D+1 0.00000 0.00048
|
||
|
43 8D-1 0.00000 0.00000 0.00041
|
||
|
44 8D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 9D 0 0.00121 0.00000 0.00000 0.00000 0.00000
|
||
|
47 9D+1 0.00000 0.00053 0.00000 0.00000 0.00000
|
||
|
48 9D-1 0.00000 0.00000 0.00047 0.00000 0.00000
|
||
|
49 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 47 48 49 50
|
||
|
46 9D 0 0.00427
|
||
|
47 9D+1 0.00000 0.00230
|
||
|
48 9D-1 0.00000 0.00000 0.00209
|
||
|
49 9D+2 0.00000 0.00000 0.00000 0.00002
|
||
|
50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
Gross orbital populations:
|
||
|
Total Alpha Beta Spin
|
||
|
1 1 Cl 1S 2.00011 1.00005 1.00005 0.00000
|
||
|
2 2S 2.00684 1.00342 1.00342 0.00000
|
||
|
3 3S 0.98499 0.49250 0.49250 0.00000
|
||
|
4 4S 0.88037 0.44018 0.44018 0.00000
|
||
|
5 5S 0.00688 0.00344 0.00344 0.00000
|
||
|
6 6PX 2.00052 1.00026 1.00026 0.00000
|
||
|
7 6PY 2.00037 1.00020 1.00017 0.00003
|
||
|
8 6PZ 1.99895 0.99947 0.99947 0.00000
|
||
|
9 7PX 1.19256 0.59628 0.59628 0.00000
|
||
|
10 7PY 1.12126 0.58857 0.53269 0.05587
|
||
|
11 7PZ 0.62791 0.31396 0.31396 0.00000
|
||
|
12 8PX 0.77283 0.38641 0.38641 0.00000
|
||
|
13 8PY 0.75391 0.38973 0.36418 0.02556
|
||
|
14 8PZ 0.08828 0.04414 0.04414 0.00000
|
||
|
15 9PX 0.02572 0.01286 0.01286 0.00000
|
||
|
16 9PY 0.02048 0.01033 0.01015 0.00018
|
||
|
17 9PZ -0.01131 -0.00565 -0.00565 0.00000
|
||
|
18 10D 0 0.04436 0.02218 0.02218 0.00000
|
||
|
19 10D+1 0.02125 0.01063 0.01063 0.00000
|
||
|
20 10D-1 0.01028 0.00879 0.00150 0.00729
|
||
|
21 10D+2 0.00001 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 -0.02625 -0.01313 -0.01313 0.00000
|
||
|
24 11D+1 0.00035 0.00018 0.00018 0.00000
|
||
|
25 11D-1 -0.00454 -0.00390 -0.00064 -0.00325
|
||
|
26 11D+2 0.00001 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
28 2 O 1S 1.99929 0.99964 0.99964 0.00000
|
||
|
29 2S 0.89763 0.44881 0.44881 0.00000
|
||
|
30 3S 1.10079 0.55039 0.55039 0.00000
|
||
|
31 4S 0.08517 0.04259 0.04259 0.00000
|
||
|
32 5PX 1.21236 0.60618 0.60618 0.00000
|
||
|
33 5PY 0.67534 0.63634 0.03899 0.59735
|
||
|
34 5PZ 0.72418 0.36209 0.36209 0.00000
|
||
|
35 6PX 0.74184 0.37092 0.37092 0.00000
|
||
|
36 6PY 0.39840 0.35516 0.04324 0.31191
|
||
|
37 6PZ 0.56348 0.28174 0.28174 0.00000
|
||
|
38 7PX 0.01915 0.00958 0.00958 0.00000
|
||
|
39 7PY 0.00479 0.00627 -0.00148 0.00775
|
||
|
40 7PZ 0.00464 0.00232 0.00232 0.00000
|
||
|
41 8D 0 0.00728 0.00364 0.00364 0.00000
|
||
|
42 8D+1 0.00218 0.00109 0.00109 0.00000
|
||
|
43 8D-1 0.00240 0.00119 0.00121 -0.00002
|
||
|
44 8D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
45 8D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
46 9D 0 0.01639 0.00819 0.00819 0.00000
|
||
|
47 9D+1 0.01123 0.00561 0.00561 0.00000
|
||
|
48 9D-1 0.01731 0.00732 0.00999 -0.00267
|
||
|
49 9D+2 0.00002 0.00001 0.00001 0.00000
|
||
|
50 9D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
Condensed to atoms (all electrons):
|
||
|
1 2
|
||
|
1 Cl 16.623428 -0.107300
|
||
|
2 O -0.107300 8.591172
|
||
|
Atomic-Atomic Spin Densities.
|
||
|
1 2
|
||
|
1 Cl 0.165061 -0.079385
|
||
|
2 O -0.079385 0.993708
|
||
|
Mulliken charges and spin densities:
|
||
|
1 2
|
||
|
1 Cl 0.483872 0.085677
|
||
|
2 O -0.483872 0.914323
|
||
|
Sum of Mulliken charges = 0.00000 1.00000
|
||
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
||
|
1 2
|
||
|
1 Cl 0.483872 0.085677
|
||
|
2 O -0.483872 0.914323
|
||
|
Electronic spatial extent (au): <R**2>= 88.4723
|
||
|
Charge= 0.0000 electrons
|
||
|
Dipole moment (field-independent basis, Debye):
|
||
|
X= 0.0000 Y= 0.0000 Z= 0.7174 Tot= 0.7174
|
||
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
||
|
XX= -18.3919 YY= -17.1706 ZZ= -17.1594
|
||
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
||
|
XX= -0.8179 YY= 0.4033 ZZ= 0.4146
|
||
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
||
|
XXX= 0.0000 YYY= 0.0000 ZZZ= 1.4258 XYY= 0.0000
|
||
|
XXY= 0.0000 XXZ= -0.7887 XZZ= 0.0000 YZZ= 0.0000
|
||
|
YYZ= -1.5532 XYZ= 0.0000
|
||
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
||
|
XXXX= -18.7180 YYYY= -17.0464 ZZZZ= -67.9910 XXXY= 0.0000
|
||
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
||
|
ZZZY= 0.0000 XXYY= -5.9607 XXZZ= -16.3191 YYZZ= -14.3682
|
||
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
||
|
N-N= 4.518827533427D+01 E-N=-1.361869747172D+03 KE= 5.342787919984D+02
|
||
|
Symmetry A1 KE= 4.348142159060D+02
|
||
|
Symmetry A2 KE= 1.408643465783D-36
|
||
|
Symmetry B1 KE= 5.099404575406D+01
|
||
|
Symmetry B2 KE= 4.847053033824D+01
|
||
|
Orbital energies and kinetic energies (alpha):
|
||
|
1 2
|
||
|
1 O -104.916890 137.134924
|
||
|
2 O -20.712517 29.213471
|
||
|
3 O -10.639351 21.783646
|
||
|
4 O -8.107376 20.619868
|
||
|
5 O -8.104756 20.652446
|
||
|
6 O -8.101757 20.657447
|
||
|
7 O -1.475353 2.831849
|
||
|
8 O -1.068027 3.295419
|
||
|
9 O -0.733588 2.238823
|
||
|
10 O -0.666618 2.527931
|
||
|
11 O -0.660671 2.225805
|
||
|
12 O -0.483923 2.600753
|
||
|
13 O -0.459161 2.714029
|
||
|
14 V 0.067114 0.753500
|
||
|
15 V 0.125680 0.394215
|
||
|
16 V 0.128268 0.265988
|
||
|
17 V 0.131380 0.261810
|
||
|
18 V 0.185532 1.892987
|
||
|
19 V 0.214205 0.459113
|
||
|
20 V 0.224132 0.352166
|
||
|
21 V 0.234691 0.385885
|
||
|
22 V 0.391692 0.851367
|
||
|
23 V 0.438730 0.764137
|
||
|
24 V 0.438840 0.763947
|
||
|
25 V 0.518580 1.007200
|
||
|
26 V 0.530981 1.032350
|
||
|
27 V 0.687715 2.140705
|
||
|
28 V 0.866012 2.165743
|
||
|
29 V 0.866156 3.246486
|
||
|
30 V 0.874045 3.215546
|
||
|
31 V 0.981313 1.232120
|
||
|
32 V 0.981687 1.221612
|
||
|
33 V 1.082821 2.801850
|
||
|
34 V 1.108908 1.662526
|
||
|
35 V 1.132199 1.668179
|
||
|
36 V 1.318074 3.013314
|
||
|
37 V 1.347677 2.414611
|
||
|
38 V 1.348085 2.404004
|
||
|
39 V 1.349997 3.035321
|
||
|
40 V 1.357070 3.477622
|
||
|
41 V 1.493651 3.420285
|
||
|
42 V 1.499302 2.983829
|
||
|
43 V 1.530990 3.027262
|
||
|
44 V 1.724233 3.968250
|
||
|
45 V 2.786228 5.555767
|
||
|
46 V 3.460086 4.795409
|
||
|
47 V 3.466768 4.790280
|
||
|
48 V 3.563012 4.929656
|
||
|
49 V 3.613530 4.930069
|
||
|
50 V 3.617089 5.041719
|
||
|
Total kinetic energy from orbitals= 5.369928207070D+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 -0.321630 0.565961 -0.244331
|
||
|
2 Atom -1.812450 3.625334 -1.812884
|
||
|
--------------------------------------------------------
|
||
|
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 -0.3216 -16.833 -6.007 -5.615 1.0000 0.0000 0.0000
|
||
|
1 Cl(35) Bbb -0.2443 -12.788 -4.563 -4.266 0.0000 0.0000 1.0000
|
||
|
Bcc 0.5660 29.621 10.570 9.881 0.0000 1.0000 0.0000
|
||
|
|
||
|
Baa -1.8129 131.179 46.808 43.757 0.0000 0.0000 1.0000
|
||
|
2 O(17) Bbb -1.8125 131.148 46.797 43.746 1.0000 0.0000 0.0000
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Bcc 3.6253 -262.327 -93.605 -87.503 0.0000 1.0000 0.0000
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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 Fri Apr 5 15:36:44 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-40-2\SP\ROCCSD(T)-FC1\Aug-CC-pVDZ\Cl1O1(2)\LOOS\05-Ap
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r-2019\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gf
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print\\G2\\0,2\Cl\O,1,1.59262773\\Version=ES64L-G09RevD.01\HF=-534.262
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6927\MP2=-534.5850933\MP3=-534.6023726\PUHF=-534.2626927\PMP2-0=-534.5
|
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|
850933\MP4SDQ=-534.6087697\CCSD=-534.6128779\CCSD(T)=-534.6243588\RMSD
|
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|
=8.812e-10\PG=C*V [C*(O1Cl1)]\\@
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A CHEMICAL PHYSICIST MAKES PRECISE MEASUREMENTS ON IMPURE COMPOUNDS.
|
||
|
A THEORETICAL PHYSICAL CHEMIST MAKES IMPRECISE
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|
MEASUREMENTS ON PURE COMPOUNDS.
|
||
|
AN EXPERIMENTAL PHYSICAL CHEMIST MAKES IMPRECISE
|
||
|
MEASUREMENTS ON IMPURE COMPOUNDS.
|
||
|
Job cpu time: 0 days 0 hours 1 minutes 6.0 seconds.
|
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|
File lengths (MBytes): RWF= 104 Int= 0 D2E= 0 Chk= 1 Scr= 1
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Normal termination of Gaussian 09 at Fri Apr 5 15:36:44 2019.
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