2873 lines
180 KiB
Plaintext
2873 lines
180 KiB
Plaintext
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Entering Gaussian System, Link 0=g09
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Input=HOCl.inp
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Output=HOCl.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42958/Gau-107401.inp" -scrdir="/mnt/beegfs/tmpdir/42958/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 107402.
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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
|
||
|
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
|
||
|
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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4-Apr-2019
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******************************************
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%nproc=24
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Will use up to 24 processors via shared memory.
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%mem=100GB
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-----------------------------------------
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#p ROCCSD(T) 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=1/1,4;
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9/5=7,14=2/13;
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6/7=3/1;
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99/5=1,9=1/99;
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Leave Link 1 at Thu Apr 4 19:06:47 2019, MaxMem= 13421772800 cpu: 1.5
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
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--
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G2
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--
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Symbolic Z-matrix:
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Charge = 0 Multiplicity = 1
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O
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H 1 OH
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Cl 1 OCl 2 HOCl
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Variables:
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OH 0.96805
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OCl 1.70746
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HOCl 102.46612
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NAtoms= 3 NQM= 3 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 3
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IAtWgt= 16 1 35
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AtmWgt= 15.9949146 1.0078250 34.9688527
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NucSpn= 0 1 3
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AtZEff= 0.0000000 0.0000000 0.0000000
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NQMom= 0.0000000 0.0000000 -8.1650000
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NMagM= 0.0000000 2.7928460 0.8218740
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AtZNuc= 8.0000000 1.0000000 17.0000000
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Leave Link 101 at Thu Apr 4 19:06:47 2019, MaxMem= 13421772800 cpu: 1.2
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
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Input orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 8 0 0.000000 0.000000 0.000000
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2 1 0 0.000000 0.000000 0.968046
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3 17 0 1.667202 0.000000 -0.368576
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---------------------------------------------------------------------
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Distance matrix (angstroms):
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1 2 3
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1 O 0.000000
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2 H 0.968046 0.000000
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3 Cl 1.707457 2.136849 0.000000
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Stoichiometry ClHO
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Framework group CS[SG(ClHO)]
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Deg. of freedom 3
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Full point group CS NOp 2
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Largest Abelian subgroup CS NOp 2
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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 8 0 0.036355 1.108377 0.000000
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2 1 0 -0.908869 1.317342 0.000000
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3 17 0 0.036355 -0.599080 0.000000
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---------------------------------------------------------------------
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Rotational constants (GHZ): 606.9511164 14.8946179 14.5378580
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Leave Link 202 at Thu Apr 4 19:06:47 2019, MaxMem= 13421772800 cpu: 0.3
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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 85 were deleted.
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AO basis set (Overlap normalization):
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Atom O1 Shell 1 S 7 bf 1 - 1 0.068700529445 2.094529639633 0.000000000000
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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 O1 Shell 2 S 7 bf 2 - 2 0.068700529445 2.094529639633 0.000000000000
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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 O1 Shell 3 S 1 bf 3 - 3 0.068700529445 2.094529639633 0.000000000000
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0.3023000000D+00 0.1000000000D+01
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Atom O1 Shell 4 S 1 bf 4 - 4 0.068700529445 2.094529639633 0.000000000000
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0.7896000000D-01 0.1000000000D+01
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Atom O1 Shell 5 P 3 bf 5 - 7 0.068700529445 2.094529639633 0.000000000000
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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 O1 Shell 6 P 1 bf 8 - 10 0.068700529445 2.094529639633 0.000000000000
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0.2753000000D+00 0.1000000000D+01
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Atom O1 Shell 7 P 1 bf 11 - 13 0.068700529445 2.094529639633 0.000000000000
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0.6856000000D-01 0.1000000000D+01
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Atom O1 Shell 8 D 1 bf 14 - 18 0.068700529445 2.094529639633 0.000000000000
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0.1185000000D+01 0.1000000000D+01
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Atom O1 Shell 9 D 1 bf 19 - 23 0.068700529445 2.094529639633 0.000000000000
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0.3320000000D+00 0.1000000000D+01
|
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Atom H2 Shell 10 S 3 bf 24 - 24 -1.717513236135 2.489415791853 0.000000000000
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|
0.1301000000D+02 0.3349872639D-01
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0.1962000000D+01 0.2348008012D+00
|
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0.4446000000D+00 0.8136829579D+00
|
||
|
Atom H2 Shell 11 S 1 bf 25 - 25 -1.717513236135 2.489415791853 0.000000000000
|
||
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0.1220000000D+00 0.1000000000D+01
|
||
|
Atom H2 Shell 12 S 1 bf 26 - 26 -1.717513236135 2.489415791853 0.000000000000
|
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|
0.2974000000D-01 0.1000000000D+01
|
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Atom H2 Shell 13 P 1 bf 27 - 29 -1.717513236135 2.489415791853 0.000000000000
|
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|
0.7270000000D+00 0.1000000000D+01
|
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|
Atom H2 Shell 14 P 1 bf 30 - 32 -1.717513236135 2.489415791853 0.000000000000
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0.1410000000D+00 0.1000000000D+01
|
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Atom Cl3 Shell 15 S 9 bf 33 - 33 0.068700529445 -1.132097229936 0.000000000000
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0.1279000000D+06 0.2408031561D-03
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0.1917000000D+05 0.1868281399D-02
|
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0.4363000000D+04 0.9694154040D-02
|
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0.1236000000D+04 0.3925828587D-01
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0.4036000000D+03 0.1257356400D+00
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0.1457000000D+03 0.2988351996D+00
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0.5681000000D+02 0.4208754485D+00
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0.2323000000D+02 0.2365405891D+00
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0.6644000000D+01 0.2173229091D-01
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Atom Cl3 Shell 16 S 8 bf 34 - 34 0.068700529445 -1.132097229936 0.000000000000
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0.4363000000D+04 -0.5509651144D-04
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0.1236000000D+04 -0.1827052095D-03
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0.4036000000D+03 -0.3349963673D-02
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0.1457000000D+03 -0.1551112657D-01
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0.5681000000D+02 -0.8105480450D-01
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0.2323000000D+02 -0.6242986825D-01
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0.6644000000D+01 0.5017502668D+00
|
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0.2575000000D+01 0.6035924775D+00
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Atom Cl3 Shell 17 S 8 bf 35 - 35 0.068700529445 -1.132097229936 0.000000000000
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0.4363000000D+04 -0.8775576945D-05
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0.1236000000D+04 0.3255402581D-04
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0.1457000000D+03 0.1779675118D-02
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0.5681000000D+02 0.5055938978D-02
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0.2323000000D+02 0.1351339040D-01
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0.6644000000D+01 -0.1324943422D+00
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0.2575000000D+01 -0.4360576759D+00
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0.5371000000D+00 0.1237601371D+01
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Atom Cl3 Shell 18 S 1 bf 36 - 36 0.068700529445 -1.132097229936 0.000000000000
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0.1938000000D+00 0.1000000000D+01
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Atom Cl3 Shell 19 S 1 bf 37 - 37 0.068700529445 -1.132097229936 0.000000000000
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0.6080000000D-01 0.1000000000D+01
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Atom Cl3 Shell 20 P 6 bf 38 - 40 0.068700529445 -1.132097229936 0.000000000000
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0.4176000000D+03 0.5264464995D-02
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0.9833000000D+02 0.3986808520D-01
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0.3104000000D+02 0.1648068774D+00
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0.1119000000D+02 0.3876806852D+00
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0.4249000000D+01 0.4575650195D+00
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0.1624000000D+01 0.1513597742D+00
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Atom Cl3 Shell 21 P 6 bf 41 - 43 0.068700529445 -1.132097229936 0.000000000000
|
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|
0.9833000000D+02 0.1400555738D-03
|
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|
0.3104000000D+02 -0.3104349717D-02
|
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|
0.1119000000D+02 -0.7983955198D-02
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|
0.4249000000D+01 -0.4288879095D-01
|
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|
0.1624000000D+01 0.1968140533D+00
|
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|
0.5322000000D+00 0.8722929134D+00
|
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|
Atom Cl3 Shell 22 P 1 bf 44 - 46 0.068700529445 -1.132097229936 0.000000000000
|
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|
0.1620000000D+00 0.1000000000D+01
|
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Atom Cl3 Shell 23 P 1 bf 47 - 49 0.068700529445 -1.132097229936 0.000000000000
|
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|
0.4660000000D-01 0.1000000000D+01
|
||
|
Atom Cl3 Shell 24 D 1 bf 50 - 54 0.068700529445 -1.132097229936 0.000000000000
|
||
|
0.6000000000D+00 0.1000000000D+01
|
||
|
Atom Cl3 Shell 25 D 1 bf 55 - 59 0.068700529445 -1.132097229936 0.000000000000
|
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|
0.1960000000D+00 0.1000000000D+01
|
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|
There are 46 symmetry adapted cartesian basis functions of A' symmetry.
|
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|
There are 17 symmetry adapted cartesian basis functions of A" symmetry.
|
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|
There are 42 symmetry adapted basis functions of A' symmetry.
|
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|
There are 17 symmetry adapted basis functions of A" symmetry.
|
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|
59 basis functions, 135 primitive gaussians, 63 cartesian basis functions
|
||
|
13 alpha electrons 13 beta electrons
|
||
|
nuclear repulsion energy 50.7323796550 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
|
||
|
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
|
||
|
NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
|
||
|
Integral buffers will be 131072 words long.
|
||
|
Raffenetti 2 integral format.
|
||
|
Two-electron integral symmetry is turned on.
|
||
|
Leave Link 301 at Thu Apr 4 19:06:47 2019, MaxMem= 13421772800 cpu: 1.0
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
|
||
|
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
|
||
|
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
|
||
|
One-electron integrals computed using PRISM.
|
||
|
NBasis= 59 RedAO= T EigKep= 2.68D-03 NBF= 42 17
|
||
|
NBsUse= 59 1.00D-06 EigRej= -1.00D+00 NBFU= 42 17
|
||
|
Leave Link 302 at Thu Apr 4 19:06:47 2019, MaxMem= 13421772800 cpu: 3.4
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
|
||
|
DipDrv: MaxL=1.
|
||
|
Leave Link 303 at Thu Apr 4 19:06:47 2019, MaxMem= 13421772800 cpu: 0.6
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
|
||
|
ExpMin= 2.97D-02 ExpMax= 1.28D+05 ExpMxC= 1.24D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
||
|
Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
|
||
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
|
||
|
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
||
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
||
|
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
|
||
|
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
|
||
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||
|
Petite list used in FoFCou.
|
||
|
Harris En= -534.480574633343
|
||
|
JPrj=0 DoOrth=F DoCkMO=F.
|
||
|
Initial guess orbital symmetries:
|
||
|
Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A') (A')
|
||
|
(A") (A') (A")
|
||
|
Virtual (A') (A') (A') (A') (A") (A') (A') (A') (A") (A')
|
||
|
(A") (A') (A') (A') (A") (A") (A') (A') (A') (A')
|
||
|
(A") (A') (A') (A") (A') (A') (A") (A') (A") (A')
|
||
|
(A") (A') (A") (A') (A') (A') (A") (A') (A') (A')
|
||
|
(A') (A") (A') (A") (A') (A')
|
||
|
The electronic state of the initial guess is 1-A'.
|
||
|
Leave Link 401 at Thu Apr 4 19:06:47 2019, MaxMem= 13421772800 cpu: 3.8
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
|
||
|
Restricted open shell SCF:
|
||
|
Using DIIS extrapolation, IDIIS= 1040.
|
||
|
Integral symmetry usage will be decided dynamically.
|
||
|
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=2527369.
|
||
|
IVT= 32466 IEndB= 32466 NGot= 13421772800 MDV= 13420109326
|
||
|
LenX= 13420109326 LenY= 13420104916
|
||
|
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
|
||
|
Requested convergence on MAX density matrix=1.00D-06.
|
||
|
Requested convergence on energy=1.00D-06.
|
||
|
No special actions if energy rises.
|
||
|
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= 1770 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||
|
Petite list used in FoFCou.
|
||
|
|
||
|
Cycle 1 Pass 1 IDiag 1:
|
||
|
E= -534.831324174644
|
||
|
DIIS: error= 2.61D-02 at cycle 1 NSaved= 1.
|
||
|
NSaved= 1 IEnMin= 1 EnMin= -534.831324174644 IErMin= 1 ErrMin= 2.61D-02
|
||
|
ErrMax= 2.61D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-01 BMatP= 1.16D-01
|
||
|
IDIUse=3 WtCom= 7.39D-01 WtEn= 2.61D-01
|
||
|
Coeff-Com: 0.100D+01
|
||
|
Coeff-En: 0.100D+01
|
||
|
Coeff: 0.100D+01
|
||
|
Gap= 0.546 Goal= None Shift= 0.000
|
||
|
GapD= 0.546 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
|
||
|
RMSDP=4.29D-03 MaxDP=9.94D-02 OVMax= 9.81D-02
|
||
|
|
||
|
Cycle 2 Pass 1 IDiag 1:
|
||
|
E= -534.865201036677 Delta-E= -0.033876862033 Rises=F Damp=F
|
||
|
DIIS: error= 2.02D-02 at cycle 2 NSaved= 2.
|
||
|
NSaved= 2 IEnMin= 2 EnMin= -534.865201036677 IErMin= 2 ErrMin= 2.02D-02
|
||
|
ErrMax= 2.02D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.77D-02 BMatP= 1.16D-01
|
||
|
IDIUse=3 WtCom= 7.98D-01 WtEn= 2.02D-01
|
||
|
Coeff-Com: 0.281D+00 0.719D+00
|
||
|
Coeff-En: 0.112D+00 0.888D+00
|
||
|
Coeff: 0.247D+00 0.753D+00
|
||
|
Gap= 0.531 Goal= None Shift= 0.000
|
||
|
RMSDP=2.30D-03 MaxDP=4.57D-02 DE=-3.39D-02 OVMax= 5.79D-02
|
||
|
|
||
|
Cycle 3 Pass 1 IDiag 1:
|
||
|
E= -534.883809420704 Delta-E= -0.018608384027 Rises=F Damp=F
|
||
|
DIIS: error= 5.85D-03 at cycle 3 NSaved= 3.
|
||
|
NSaved= 3 IEnMin= 3 EnMin= -534.883809420704 IErMin= 3 ErrMin= 5.85D-03
|
||
|
ErrMax= 5.85D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.39D-03 BMatP= 2.77D-02
|
||
|
IDIUse=3 WtCom= 9.41D-01 WtEn= 5.85D-02
|
||
|
Coeff-Com: -0.246D-01 0.237D+00 0.788D+00
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: -0.232D-01 0.223D+00 0.800D+00
|
||
|
Gap= 0.482 Goal= None Shift= 0.000
|
||
|
RMSDP=6.39D-04 MaxDP=1.51D-02 DE=-1.86D-02 OVMax= 1.97D-02
|
||
|
|
||
|
Cycle 4 Pass 1 IDiag 1:
|
||
|
E= -534.886527167735 Delta-E= -0.002717747031 Rises=F Damp=F
|
||
|
DIIS: error= 1.11D-03 at cycle 4 NSaved= 4.
|
||
|
NSaved= 4 IEnMin= 4 EnMin= -534.886527167735 IErMin= 4 ErrMin= 1.11D-03
|
||
|
ErrMax= 1.11D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.23D-05 BMatP= 3.39D-03
|
||
|
IDIUse=3 WtCom= 9.89D-01 WtEn= 1.11D-02
|
||
|
Coeff-Com: -0.531D-02-0.346D-01-0.267D-02 0.104D+01
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: -0.525D-02-0.342D-01-0.264D-02 0.104D+01
|
||
|
Gap= 0.481 Goal= None Shift= 0.000
|
||
|
RMSDP=1.11D-04 MaxDP=2.36D-03 DE=-2.72D-03 OVMax= 2.45D-03
|
||
|
|
||
|
Cycle 5 Pass 1 IDiag 1:
|
||
|
E= -534.886586799142 Delta-E= -0.000059631406 Rises=F Damp=F
|
||
|
DIIS: error= 2.37D-04 at cycle 5 NSaved= 5.
|
||
|
NSaved= 5 IEnMin= 5 EnMin= -534.886586799142 IErMin= 5 ErrMin= 2.37D-04
|
||
|
ErrMax= 2.37D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.55D-06 BMatP= 4.23D-05
|
||
|
IDIUse=3 WtCom= 9.98D-01 WtEn= 2.37D-03
|
||
|
Coeff-Com: 0.277D-02-0.217D-01-0.670D-01-0.451D-01 0.113D+01
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: 0.276D-02-0.217D-01-0.668D-01-0.450D-01 0.113D+01
|
||
|
Gap= 0.480 Goal= None Shift= 0.000
|
||
|
RMSDP=5.75D-05 MaxDP=8.71D-04 DE=-5.96D-05 OVMax= 1.40D-03
|
||
|
|
||
|
Cycle 6 Pass 1 IDiag 1:
|
||
|
E= -534.886596094214 Delta-E= -0.000009295072 Rises=F Damp=F
|
||
|
DIIS: error= 7.42D-05 at cycle 6 NSaved= 6.
|
||
|
NSaved= 6 IEnMin= 6 EnMin= -534.886596094214 IErMin= 6 ErrMin= 7.42D-05
|
||
|
ErrMax= 7.42D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.18D-07 BMatP= 3.55D-06
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.820D-03 0.103D-01 0.310D-01-0.700D-01-0.472D+00 0.150D+01
|
||
|
Coeff: -0.820D-03 0.103D-01 0.310D-01-0.700D-01-0.472D+00 0.150D+01
|
||
|
Gap= 0.480 Goal= None Shift= 0.000
|
||
|
RMSDP=2.68D-05 MaxDP=4.40D-04 DE=-9.30D-06 OVMax= 7.38D-04
|
||
|
|
||
|
Cycle 7 Pass 1 IDiag 1:
|
||
|
E= -534.886597627524 Delta-E= -0.000001533310 Rises=F Damp=F
|
||
|
DIIS: error= 1.76D-05 at cycle 7 NSaved= 7.
|
||
|
NSaved= 7 IEnMin= 7 EnMin= -534.886597627524 IErMin= 7 ErrMin= 1.76D-05
|
||
|
ErrMax= 1.76D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.35D-08 BMatP= 4.18D-07
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.345D-04-0.200D-03 0.380D-03 0.156D-01-0.265D-01-0.207D+00
|
||
|
Coeff-Com: 0.122D+01
|
||
|
Coeff: -0.345D-04-0.200D-03 0.380D-03 0.156D-01-0.265D-01-0.207D+00
|
||
|
Coeff: 0.122D+01
|
||
|
Gap= 0.480 Goal= None Shift= 0.000
|
||
|
RMSDP=6.58D-06 MaxDP=8.34D-05 DE=-1.53D-06 OVMax= 1.90D-04
|
||
|
|
||
|
Cycle 8 Pass 1 IDiag 1:
|
||
|
E= -534.886597719871 Delta-E= -0.000000092346 Rises=F Damp=F
|
||
|
DIIS: error= 5.86D-06 at cycle 8 NSaved= 8.
|
||
|
NSaved= 8 IEnMin= 8 EnMin= -534.886597719871 IErMin= 8 ErrMin= 5.86D-06
|
||
|
ErrMax= 5.86D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.23D-09 BMatP= 2.35D-08
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.549D-04-0.811D-03-0.231D-02 0.384D-02 0.399D-01-0.761D-01
|
||
|
Coeff-Com: -0.252D+00 0.129D+01
|
||
|
Coeff: 0.549D-04-0.811D-03-0.231D-02 0.384D-02 0.399D-01-0.761D-01
|
||
|
Coeff: -0.252D+00 0.129D+01
|
||
|
Gap= 0.480 Goal= None Shift= 0.000
|
||
|
RMSDP=2.27D-06 MaxDP=2.87D-05 DE=-9.23D-08 OVMax= 8.04D-05
|
||
|
|
||
|
Cycle 9 Pass 1 IDiag 1:
|
||
|
E= -534.886597730290 Delta-E= -0.000000010420 Rises=F Damp=F
|
||
|
DIIS: error= 1.91D-06 at cycle 9 NSaved= 9.
|
||
|
NSaved= 9 IEnMin= 9 EnMin= -534.886597730290 IErMin= 9 ErrMin= 1.91D-06
|
||
|
ErrMax= 1.91D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.47D-10 BMatP= 2.23D-09
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.185D-04 0.373D-03 0.960D-03-0.447D-02-0.131D-01 0.678D-01
|
||
|
Coeff-Com: -0.106D+00-0.409D+00 0.146D+01
|
||
|
Coeff: -0.185D-04 0.373D-03 0.960D-03-0.447D-02-0.131D-01 0.678D-01
|
||
|
Coeff: -0.106D+00-0.409D+00 0.146D+01
|
||
|
Gap= 0.480 Goal= None Shift= 0.000
|
||
|
RMSDP=1.11D-06 MaxDP=1.60D-05 DE=-1.04D-08 OVMax= 4.12D-05
|
||
|
|
||
|
Cycle 10 Pass 1 IDiag 1:
|
||
|
E= -534.886597732110 Delta-E= -0.000000001820 Rises=F Damp=F
|
||
|
DIIS: error= 6.36D-07 at cycle 10 NSaved= 10.
|
||
|
NSaved=10 IEnMin=10 EnMin= -534.886597732110 IErMin=10 ErrMin= 6.36D-07
|
||
|
ErrMax= 6.36D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.65D-11 BMatP= 3.47D-10
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.326D-06-0.323D-04-0.810D-04 0.113D-02 0.189D-03-0.131D-01
|
||
|
Coeff-Com: 0.530D-01 0.262D-01-0.498D+00 0.143D+01
|
||
|
Coeff: 0.326D-06-0.323D-04-0.810D-04 0.113D-02 0.189D-03-0.131D-01
|
||
|
Coeff: 0.530D-01 0.262D-01-0.498D+00 0.143D+01
|
||
|
Gap= 0.480 Goal= None Shift= 0.000
|
||
|
RMSDP=3.27D-07 MaxDP=4.85D-06 DE=-1.82D-09 OVMax= 1.24D-05
|
||
|
|
||
|
Cycle 11 Pass 1 IDiag 1:
|
||
|
E= -534.886597732260 Delta-E= -0.000000000150 Rises=F Damp=F
|
||
|
DIIS: error= 1.55D-07 at cycle 11 NSaved= 11.
|
||
|
NSaved=11 IEnMin=11 EnMin= -534.886597732260 IErMin=11 ErrMin= 1.55D-07
|
||
|
ErrMax= 1.55D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-12 BMatP= 2.65D-11
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.164D-05-0.235D-04-0.653D-04-0.673D-05 0.123D-02-0.149D-02
|
||
|
Coeff-Com: -0.113D-01 0.327D-01 0.306D-01-0.477D+00 0.143D+01
|
||
|
Coeff: 0.164D-05-0.235D-04-0.653D-04-0.673D-05 0.123D-02-0.149D-02
|
||
|
Coeff: -0.113D-01 0.327D-01 0.306D-01-0.477D+00 0.143D+01
|
||
|
Gap= 0.480 Goal= None Shift= 0.000
|
||
|
RMSDP=9.39D-08 MaxDP=1.38D-06 DE=-1.50D-10 OVMax= 3.45D-06
|
||
|
|
||
|
Cycle 12 Pass 1 IDiag 1:
|
||
|
E= -534.886597732272 Delta-E= -0.000000000012 Rises=F Damp=F
|
||
|
DIIS: error= 3.78D-08 at cycle 12 NSaved= 12.
|
||
|
NSaved=12 IEnMin=12 EnMin= -534.886597732272 IErMin=12 ErrMin= 3.78D-08
|
||
|
ErrMax= 3.78D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.05D-14 BMatP= 1.88D-12
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.302D-06 0.658D-05 0.170D-04-0.557D-04-0.269D-03 0.911D-03
|
||
|
Coeff-Com: 0.384D-03-0.972D-02 0.163D-01 0.651D-01-0.415D+00 0.134D+01
|
||
|
Coeff: -0.302D-06 0.658D-05 0.170D-04-0.557D-04-0.269D-03 0.911D-03
|
||
|
Coeff: 0.384D-03-0.972D-02 0.163D-01 0.651D-01-0.415D+00 0.134D+01
|
||
|
Gap= 0.480 Goal= None Shift= 0.000
|
||
|
RMSDP=1.61D-08 MaxDP=1.92D-07 DE=-1.18D-11 OVMax= 4.63D-07
|
||
|
|
||
|
Cycle 13 Pass 1 IDiag 1:
|
||
|
E= -534.886597732272 Delta-E= 0.000000000000 Rises=F Damp=F
|
||
|
DIIS: error= 6.71D-09 at cycle 13 NSaved= 13.
|
||
|
NSaved=13 IEnMin=13 EnMin= -534.886597732272 IErMin=13 ErrMin= 6.71D-09
|
||
|
ErrMax= 6.71D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.75D-15 BMatP= 7.05D-14
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.176D-07-0.106D-05-0.259D-05 0.181D-04 0.401D-04-0.239D-03
|
||
|
Coeff-Com: 0.315D-03 0.178D-02-0.634D-02-0.185D-02 0.662D-01-0.390D+00
|
||
|
Coeff-Com: 0.133D+01
|
||
|
Coeff: 0.176D-07-0.106D-05-0.259D-05 0.181D-04 0.401D-04-0.239D-03
|
||
|
Coeff: 0.315D-03 0.178D-02-0.634D-02-0.185D-02 0.662D-01-0.390D+00
|
||
|
Coeff: 0.133D+01
|
||
|
Gap= 0.480 Goal= None Shift= 0.000
|
||
|
RMSDP=2.86D-09 MaxDP=4.05D-08 DE=-3.41D-13 OVMax= 8.91D-08
|
||
|
|
||
|
SCF Done: E(ROHF) = -534.886597732 A.U. after 13 cycles
|
||
|
NFock= 13 Conv=0.29D-08 -V/T= 2.0003
|
||
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
||
|
<L.S>= 0.000000000000E+00
|
||
|
KE= 5.347118242164D+02 PE=-1.374483250876D+03 EE= 2.541524492727D+02
|
||
|
Annihilation of the first spin contaminant:
|
||
|
S**2 before annihilation 0.0000, after 0.0000
|
||
|
Leave Link 502 at Thu Apr 4 19:06:48 2019, MaxMem= 13421772800 cpu: 11.9
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
||
|
Windowed orbitals will be sorted by symmetry type.
|
||
|
GenMOA: NOpAll= 2 NOp2=2 NOpUse= 2 JSym2X=1
|
||
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
||
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
||
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
||
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
||
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
||
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||
|
Petite list used in FoFCou.
|
||
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
||
|
ExpMin= 2.97D-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 2.94D-04
|
||
|
Largest core mixing into a valence orbital is 1.50D-04
|
||
|
Largest valence mixing into a core orbital is 2.94D-04
|
||
|
Largest core mixing into a valence orbital is 1.50D-04
|
||
|
Range of M.O.s used for correlation: 7 59
|
||
|
NBasis= 59 NAE= 13 NBE= 13 NFC= 6 NFV= 0
|
||
|
NROrb= 53 NOA= 7 NOB= 7 NVA= 46 NVB= 46
|
||
|
Singles contribution to E2= -0.2410280318D-15
|
||
|
Leave Link 801 at Thu Apr 4 19:06:48 2019, MaxMem= 13421772800 cpu: 5.5
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
||
|
Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2.
|
||
|
Semi-Direct transformation.
|
||
|
ModeAB= 2 MOrb= 7 LenV= 13421526269
|
||
|
LASXX= 238154 LTotXX= 238154 LenRXX= 238154
|
||
|
LTotAB= 258082 MaxLAS= 747936 LenRXY= 747936
|
||
|
NonZer= 779842 LenScr= 1572864 LnRSAI= 0
|
||
|
LnScr1= 0 LExtra= 0 Total= 2558954
|
||
|
MaxDsk= -1 SrtSym= F ITran= 4
|
||
|
DoSDTr: NPSUse= 24
|
||
|
JobTyp=1 Pass 1: I= 1 to 7.
|
||
|
(rs|ai) integrals will be sorted in core.
|
||
|
Complete sort for first half transformation.
|
||
|
First half transformation complete.
|
||
|
Complete sort for second half transformation.
|
||
|
Second half transformation complete.
|
||
|
ModeAB= 2 MOrb= 7 LenV= 13421526269
|
||
|
LASXX= 238154 LTotXX= 238154 LenRXX= 747936
|
||
|
LTotAB= 194910 MaxLAS= 747936 LenRXY= 194910
|
||
|
NonZer= 779842 LenScr= 1572864 LnRSAI= 0
|
||
|
LnScr1= 0 LExtra= 0 Total= 2515710
|
||
|
MaxDsk= -1 SrtSym= F ITran= 4
|
||
|
DoSDTr: NPSUse= 24
|
||
|
JobTyp=2 Pass 1: I= 1 to 7.
|
||
|
(rs|ai) integrals will be sorted in core.
|
||
|
Complete sort for first half transformation.
|
||
|
First half transformation complete.
|
||
|
Complete sort for second half transformation.
|
||
|
Second half transformation complete.
|
||
|
Spin components of T(2) and E(2):
|
||
|
alpha-alpha T2 = 0.1587168739D-01 E2= -0.4682611581D-01
|
||
|
alpha-beta T2 = 0.8817652041D-01 E2= -0.2638962876D+00
|
||
|
beta-beta T2 = 0.1587168739D-01 E2= -0.4682611581D-01
|
||
|
ANorm= 0.1058262678D+01
|
||
|
E2 = -0.3575485193D+00 EUMP2 = -0.53524414625152D+03
|
||
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
||
|
E(PUHF)= -0.53488659773D+03 E(PMP2)= -0.53524414625D+03
|
||
|
Leave Link 804 at Thu Apr 4 19:06:49 2019, MaxMem= 13421772800 cpu: 14.9
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
||
|
CIDS: MDV= 13421772800.
|
||
|
Frozen-core window: NFC= 6 NFV= 0.
|
||
|
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
||
|
Using original routines for 1st iteration, S=T.
|
||
|
Using DD4UQ or CC4UQ for 2nd and later iterations.
|
||
|
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=2452355.
|
||
|
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= 1770 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||
|
Petite list used in FoFCou.
|
||
|
CCSD(T)
|
||
|
=======
|
||
|
Iterations= 50 Convergence= 0.100D-06
|
||
|
Iteration Nr. 1
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
||
|
NAB= 49 NAA= 21 NBB= 21.
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
||
|
NAB= 49 NAA= 21 NBB= 21.
|
||
|
MP4(R+Q)= 0.20906601D-01
|
||
|
Maximum subspace dimension= 5
|
||
|
Norm of the A-vectors is 9.0729394D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.3503762771
|
||
|
E3= -0.13587542D-01 EROMP3= -0.53525773379D+03
|
||
|
E4(SDQ)= -0.49055163D-02 ROMP4(SDQ)= -0.53526263931D+03
|
||
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
||
|
DE(Corr)= -0.35022946 E(Corr)= -535.23682719
|
||
|
NORM(A)= 0.10554200D+01
|
||
|
Iteration Nr. 2
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
||
|
NAB= 49 NAA= 21 NBB= 21.
|
||
|
Norm of the A-vectors is 4.7103103D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.3532999931
|
||
|
DE(Corr)= -0.36350588 E(CORR)= -535.25010361 Delta=-1.33D-02
|
||
|
NORM(A)= 0.10563687D+01
|
||
|
Iteration Nr. 3
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
||
|
NAB= 49 NAA= 21 NBB= 21.
|
||
|
Norm of the A-vectors is 3.7980853D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.3643422441
|
||
|
DE(Corr)= -0.36563193 E(CORR)= -535.25222966 Delta=-2.13D-03
|
||
|
NORM(A)= 0.10613723D+01
|
||
|
Iteration Nr. 4
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
||
|
NAB= 49 NAA= 21 NBB= 21.
|
||
|
Norm of the A-vectors is 2.1274086D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.3782647330
|
||
|
DE(Corr)= -0.36986485 E(CORR)= -535.25646259 Delta=-4.23D-03
|
||
|
NORM(A)= 0.10707210D+01
|
||
|
Iteration Nr. 5
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
||
|
NAB= 49 NAA= 21 NBB= 21.
|
||
|
Norm of the A-vectors is 6.1426065D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.3746199603
|
||
|
DE(Corr)= -0.37678013 E(CORR)= -535.26337786 Delta=-6.92D-03
|
||
|
NORM(A)= 0.10682275D+01
|
||
|
Iteration Nr. 6
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
||
|
NAB= 49 NAA= 21 NBB= 21.
|
||
|
Norm of the A-vectors is 1.5750016D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.3753915910
|
||
|
DE(Corr)= -0.37499719 E(CORR)= -535.26159492 Delta= 1.78D-03
|
||
|
NORM(A)= 0.10688454D+01
|
||
|
Iteration Nr. 7
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
||
|
NAB= 49 NAA= 21 NBB= 21.
|
||
|
Norm of the A-vectors is 1.7675119D-03 conv= 1.00D-05.
|
||
|
RLE energy= -0.3753842562
|
||
|
DE(Corr)= -0.37538833 E(CORR)= -535.26198606 Delta=-3.91D-04
|
||
|
NORM(A)= 0.10688553D+01
|
||
|
Iteration Nr. 8
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
||
|
NAB= 49 NAA= 21 NBB= 21.
|
||
|
Norm of the A-vectors is 7.3086877D-04 conv= 1.00D-05.
|
||
|
RLE energy= -0.3753875792
|
||
|
DE(Corr)= -0.37538975 E(CORR)= -535.26198748 Delta=-1.42D-06
|
||
|
NORM(A)= 0.10688565D+01
|
||
|
Iteration Nr. 9
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
||
|
NAB= 49 NAA= 21 NBB= 21.
|
||
|
Norm of the A-vectors is 3.4645363D-04 conv= 1.00D-05.
|
||
|
RLE energy= -0.3753866913
|
||
|
DE(Corr)= -0.37538523 E(CORR)= -535.26198296 Delta= 4.52D-06
|
||
|
NORM(A)= 0.10688576D+01
|
||
|
Iteration Nr. 10
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
||
|
NAB= 49 NAA= 21 NBB= 21.
|
||
|
Norm of the A-vectors is 1.3976156D-04 conv= 1.00D-05.
|
||
|
RLE energy= -0.3753868828
|
||
|
DE(Corr)= -0.37538660 E(CORR)= -535.26198434 Delta=-1.38D-06
|
||
|
NORM(A)= 0.10688581D+01
|
||
|
Iteration Nr. 11
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
||
|
NAB= 49 NAA= 21 NBB= 21.
|
||
|
Norm of the A-vectors is 7.8478648D-05 conv= 1.00D-05.
|
||
|
RLE energy= -0.3753869584
|
||
|
DE(Corr)= -0.37538662 E(CORR)= -535.26198435 Delta=-1.79D-08
|
||
|
NORM(A)= 0.10688585D+01
|
||
|
Iteration Nr. 12
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
||
|
NAB= 49 NAA= 21 NBB= 21.
|
||
|
Norm of the A-vectors is 4.1282709D-05 conv= 1.00D-05.
|
||
|
RLE energy= -0.3753868905
|
||
|
DE(Corr)= -0.37538689 E(CORR)= -535.26198462 Delta=-2.63D-07
|
||
|
NORM(A)= 0.10688586D+01
|
||
|
Iteration Nr. 13
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
||
|
NAB= 49 NAA= 21 NBB= 21.
|
||
|
Norm of the A-vectors is 1.7931046D-05 conv= 1.00D-05.
|
||
|
RLE energy= -0.3753869677
|
||
|
DE(Corr)= -0.37538692 E(CORR)= -535.26198466 Delta=-3.70D-08
|
||
|
NORM(A)= 0.10688587D+01
|
||
|
Iteration Nr. 14
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
||
|
NAB= 49 NAA= 21 NBB= 21.
|
||
|
Norm of the A-vectors is 7.6997391D-06 conv= 1.00D-05.
|
||
|
RLE energy= -0.3753869381
|
||
|
DE(Corr)= -0.37538694 E(CORR)= -535.26198467 Delta=-1.51D-08
|
||
|
NORM(A)= 0.10688587D+01
|
||
|
CI/CC converged in 14 iterations to DelEn=-1.51D-08 Conv= 1.00D-07 ErrA1= 7.70D-06 Conv= 1.00D-05
|
||
|
Largest amplitude= 4.00D-02
|
||
|
Time for triples= 1156.50 seconds.
|
||
|
T4(CCSD)= -0.12233147D-01
|
||
|
T5(CCSD)= 0.57703870D-03
|
||
|
CCSD(T)= -0.53527364078D+03
|
||
|
Discarding MO integrals.
|
||
|
Leave Link 913 at Thu Apr 4 19:07:57 2019, MaxMem= 13421772800 cpu: 1565.1
|
||
|
(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 (A') (A') (A') (A') (A') (A") (A') (A') (A') (A")
|
||
|
(A') (A') (A")
|
||
|
Virtual (A') (A') (A') (A") (A') (A') (A') (A') (A") (A')
|
||
|
(A") (A') (A') (A') (A") (A") (A') (A') (A') (A')
|
||
|
(A") (A') (A') (A") (A') (A') (A") (A') (A") (A')
|
||
|
(A") (A') (A') (A") (A') (A') (A") (A') (A') (A')
|
||
|
(A') (A") (A') (A") (A') (A')
|
||
|
The electronic state is 1-A'.
|
||
|
Alpha occ. eigenvalues -- -104.89302 -20.65748 -10.61373 -8.08182 -8.07712
|
||
|
Alpha occ. eigenvalues -- -8.07688 -1.41403 -1.06569 -0.72116 -0.61182
|
||
|
Alpha occ. eigenvalues -- -0.60190 -0.47136 -0.44726
|
||
|
Alpha virt. eigenvalues -- 0.03312 0.06588 0.13443 0.13811 0.16515
|
||
|
Alpha virt. eigenvalues -- 0.18871 0.20343 0.22023 0.22895 0.29419
|
||
|
Alpha virt. eigenvalues -- 0.36680 0.39021 0.40893 0.50855 0.51188
|
||
|
Alpha virt. eigenvalues -- 0.53373 0.59544 0.63268 0.67705 0.86148
|
||
|
Alpha virt. eigenvalues -- 0.89392 0.95777 0.97846 1.09964 1.13064
|
||
|
Alpha virt. eigenvalues -- 1.13587 1.15958 1.29032 1.36615 1.39086
|
||
|
Alpha virt. eigenvalues -- 1.39943 1.40583 1.48591 1.51828 1.53407
|
||
|
Alpha virt. eigenvalues -- 1.65951 2.03889 2.17721 2.40560 2.66043
|
||
|
Alpha virt. eigenvalues -- 2.82563 3.62700 3.63824 3.65612 3.70098
|
||
|
Alpha virt. eigenvalues -- 4.13377
|
||
|
Molecular Orbital Coefficients:
|
||
|
1 2 3 4 5
|
||
|
O O O O O
|
||
|
Eigenvalues -- -104.89302 -20.65748 -10.61373 -8.08182 -8.07712
|
||
|
1 1 O 1S 0.00000 0.99727 -0.00003 -0.00010 0.00000
|
||
|
2 2S -0.00001 0.01618 0.00021 0.00007 0.00007
|
||
|
3 3S 0.00007 -0.00763 0.00091 0.00044 -0.00037
|
||
|
4 4S -0.00005 -0.00411 -0.00092 -0.00009 -0.00142
|
||
|
5 5PX 0.00000 -0.00136 0.00000 0.00001 0.00003
|
||
|
6 5PY 0.00000 -0.00108 -0.00025 -0.00033 0.00000
|
||
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PX 0.00002 0.00125 0.00028 -0.00006 0.00027
|
||
|
9 6PY -0.00012 0.00240 -0.00113 -0.00025 -0.00008
|
||
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PX -0.00002 0.00065 -0.00037 -0.00001 0.00023
|
||
|
12 7PY 0.00001 0.00042 0.00021 0.00017 0.00058
|
||
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8D 0 0.00001 0.00003 0.00012 -0.00012 0.00001
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00018 0.00002 -0.00022 -0.00001
|
||
|
18 8D-2 0.00000 -0.00004 0.00004 0.00001 0.00000
|
||
|
19 9D 0 -0.00001 0.00055 0.00006 0.00003 0.00002
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00001 0.00060 0.00068 0.00016 -0.00013
|
||
|
23 9D-2 -0.00001 0.00005 -0.00024 0.00001 -0.00011
|
||
|
24 2 H 1S -0.00002 0.00027 -0.00040 -0.00011 0.00013
|
||
|
25 2S 0.00017 0.00377 0.00240 0.00015 0.00129
|
||
|
26 3S -0.00006 0.00020 -0.00119 -0.00006 -0.00020
|
||
|
27 4PX 0.00001 -0.00045 0.00012 0.00002 0.00007
|
||
|
28 4PY -0.00001 0.00001 -0.00027 0.00001 -0.00009
|
||
|
29 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 5PX 0.00009 0.00154 0.00133 0.00005 0.00036
|
||
|
31 5PY -0.00006 -0.00034 -0.00096 -0.00005 -0.00055
|
||
|
32 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 3 Cl 1S 1.00144 -0.00001 -0.27913 0.00194 -0.00005
|
||
|
34 2S -0.00494 -0.00030 1.03744 -0.00700 0.00022
|
||
|
35 3S 0.00097 -0.00057 0.03783 0.00109 0.00006
|
||
|
36 4S -0.00088 0.00268 -0.01711 -0.00078 -0.00024
|
||
|
37 5S 0.00023 0.00150 0.00452 0.00018 0.00077
|
||
|
38 6PX 0.00000 0.00001 -0.00029 -0.02350 0.99964
|
||
|
39 6PY 0.00006 -0.00010 0.00637 0.99864 0.02352
|
||
|
40 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 7PX -0.00001 -0.00003 -0.00020 -0.00007 -0.00027
|
||
|
42 7PY 0.00000 0.00050 0.00155 0.00301 0.00000
|
||
|
43 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 8PX 0.00003 0.00009 0.00056 0.00002 0.00219
|
||
|
45 8PY -0.00018 0.00245 -0.00311 0.00024 -0.00013
|
||
|
46 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 9PX 0.00000 -0.00009 -0.00004 0.00000 -0.00067
|
||
|
48 9PY 0.00005 0.00029 0.00087 -0.00013 0.00024
|
||
|
49 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 10D 0 -0.00001 -0.00020 -0.00039 -0.00031 -0.00001
|
||
|
51 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 10D+2 -0.00001 -0.00032 -0.00063 -0.00051 -0.00002
|
||
|
54 10D-2 -0.00001 -0.00004 -0.00015 -0.00004 0.00037
|
||
|
55 11D 0 0.00005 -0.00051 0.00099 0.00023 0.00011
|
||
|
56 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 11D+2 0.00008 -0.00094 0.00150 0.00039 0.00006
|
||
|
59 11D-2 0.00002 0.00003 0.00038 0.00005 -0.00008
|
||
|
6 7 8 9 10
|
||
|
O O O O O
|
||
|
Eigenvalues -- -8.07688 -1.41403 -1.06569 -0.72116 -0.61182
|
||
|
1 1 O 1S 0.00000 -0.19959 0.07550 -0.04911 0.00000
|
||
|
2 2S 0.00000 0.41754 -0.17404 0.10351 0.00000
|
||
|
3 3S 0.00000 0.44451 -0.17099 0.24285 0.00000
|
||
|
4 4S 0.00000 0.07403 -0.02176 0.02903 0.00000
|
||
|
5 5PX 0.00000 -0.06126 0.06485 0.47239 0.00000
|
||
|
6 5PY 0.00000 -0.03917 -0.13292 -0.12350 0.00000
|
||
|
7 5PZ 0.00006 0.00000 0.00000 0.00000 0.54347
|
||
|
8 6PX 0.00000 0.01591 0.00731 0.25085 0.00000
|
||
|
9 6PY 0.00000 -0.09147 -0.07185 -0.09690 0.00000
|
||
|
10 6PZ -0.00005 0.00000 0.00000 0.00000 0.38054
|
||
|
11 7PX 0.00000 -0.00373 0.01058 0.03467 0.00000
|
||
|
12 7PY 0.00000 -0.01577 -0.00530 -0.00550 0.00000
|
||
|
13 7PZ 0.00011 0.00000 0.00000 0.00000 0.03884
|
||
|
14 8D 0 0.00000 -0.00741 -0.00155 0.00637 0.00000
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00963
|
||
|
16 8D-1 -0.00003 0.00000 0.00000 0.00000 -0.00939
|
||
|
17 8D+2 0.00000 0.00051 -0.01276 -0.02152 0.00000
|
||
|
18 8D-2 0.00000 -0.00102 0.00308 -0.00142 0.00000
|
||
|
19 9D 0 0.00000 -0.00169 -0.01094 -0.01123 0.00000
|
||
|
20 9D+1 -0.00002 0.00000 0.00000 0.00000 -0.01494
|
||
|
21 9D-1 -0.00003 0.00000 0.00000 0.00000 -0.02506
|
||
|
22 9D+2 0.00000 -0.03855 -0.00044 -0.00970 0.00000
|
||
|
23 9D-2 0.00000 0.01104 -0.00012 -0.02301 0.00000
|
||
|
24 2 H 1S 0.00000 0.19801 -0.13902 -0.35061 0.00000
|
||
|
25 2S 0.00000 -0.00779 0.01494 -0.01173 0.00000
|
||
|
26 3S 0.00000 0.00711 0.00654 0.00681 0.00000
|
||
|
27 4PX 0.00000 0.03806 -0.02395 -0.04256 0.00000
|
||
|
28 4PY 0.00000 -0.00776 0.00278 0.00830 0.00000
|
||
|
29 4PZ -0.00001 0.00000 0.00000 0.00000 0.02009
|
||
|
30 5PX 0.00000 -0.00064 0.00547 0.02002 0.00000
|
||
|
31 5PY 0.00000 0.00294 -0.00031 -0.01068 0.00000
|
||
|
32 5PZ -0.00003 0.00000 0.00000 0.00000 0.00782
|
||
|
33 3 Cl 1S 0.00000 0.02729 0.07755 -0.01262 0.00000
|
||
|
34 2S 0.00000 -0.09119 -0.27491 0.05041 0.00000
|
||
|
35 3S 0.00000 0.16981 0.47876 -0.07290 0.00000
|
||
|
36 4S 0.00000 0.08085 0.49011 -0.14573 0.00000
|
||
|
37 5S 0.00000 -0.05472 -0.00154 -0.05053 0.00000
|
||
|
38 6PX 0.00000 0.00236 -0.00153 -0.06216 0.00000
|
||
|
39 6PY 0.00000 -0.04297 0.00661 -0.07150 0.00000
|
||
|
40 6PZ 0.99992 0.00000 0.00000 0.00000 -0.13179
|
||
|
41 7PX 0.00000 -0.00474 0.00420 0.14734 0.00000
|
||
|
42 7PY 0.00000 0.08379 -0.01697 0.16549 0.00000
|
||
|
43 7PZ -0.00027 0.00000 0.00000 0.00000 0.31874
|
||
|
44 8PX 0.00000 -0.00548 -0.00091 0.08175 0.00000
|
||
|
45 8PY 0.00000 -0.03773 -0.02293 0.03741 0.00000
|
||
|
46 8PZ 0.00202 0.00000 0.00000 0.00000 0.18515
|
||
|
47 9PX 0.00000 0.00227 -0.00195 -0.00541 0.00000
|
||
|
48 9PY 0.00000 -0.01370 -0.00463 -0.01187 0.00000
|
||
|
49 9PZ -0.00069 0.00000 0.00000 0.00000 -0.00097
|
||
|
50 10D 0 0.00000 -0.01389 -0.00166 -0.01414 0.00000
|
||
|
51 10D+1 -0.00002 0.00000 0.00000 0.00000 -0.00097
|
||
|
52 10D-1 0.00044 0.00000 0.00000 0.00000 0.03162
|
||
|
53 10D+2 0.00000 -0.02297 -0.00192 -0.02691 0.00000
|
||
|
54 10D-2 0.00000 -0.00310 0.00200 0.02401 0.00000
|
||
|
55 11D 0 0.00000 0.01205 0.00545 0.01151 0.00000
|
||
|
56 11D+1 0.00001 0.00000 0.00000 0.00000 -0.00289
|
||
|
57 11D-1 -0.00024 0.00000 0.00000 0.00000 -0.00479
|
||
|
58 11D+2 0.00000 0.02553 0.00951 0.00968 0.00000
|
||
|
59 11D-2 0.00000 -0.00217 -0.00071 0.00163 0.00000
|
||
|
11 12 13 14 15
|
||
|
O O O V V
|
||
|
Eigenvalues -- -0.60190 -0.47136 -0.44726 0.03312 0.06588
|
||
|
1 1 O 1S -0.03848 0.02201 0.00000 0.03373 0.03891
|
||
|
2 2S 0.10965 -0.05195 0.00000 -0.07407 -0.09486
|
||
|
3 3S 0.11062 -0.10705 0.00000 -0.21367 -0.18108
|
||
|
4 4S 0.00322 -0.06005 0.00000 -0.67022 -1.50687
|
||
|
5 5PX 0.17665 -0.19784 0.00000 0.06527 0.01926
|
||
|
6 5PY 0.40842 -0.07018 0.00000 0.06000 0.24275
|
||
|
7 5PZ 0.00000 0.00000 -0.35995 0.00000 0.00000
|
||
|
8 6PX 0.11655 -0.11338 0.00000 0.11300 0.02886
|
||
|
9 6PY 0.35185 -0.06998 0.00000 0.03575 0.28999
|
||
|
10 6PZ 0.00000 0.00000 -0.27223 0.00000 0.00000
|
||
|
11 7PX -0.00276 -0.02252 0.00000 0.26615 -0.13388
|
||
|
12 7PY 0.04643 -0.00290 0.00000 -0.29165 0.91321
|
||
|
13 7PZ 0.00000 0.00000 -0.05997 0.00000 0.00000
|
||
|
14 8D 0 0.00873 -0.00527 0.00000 0.00156 -0.00240
|
||
|
15 8D+1 0.00000 0.00000 0.00666 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.00000 -0.00264 0.00000 0.00000
|
||
|
17 8D+2 0.00984 0.00516 0.00000 -0.00058 -0.00521
|
||
|
18 8D-2 -0.01076 -0.00507 0.00000 -0.00295 -0.00449
|
||
|
19 9D 0 0.02316 -0.00072 0.00000 -0.00263 0.00972
|
||
|
20 9D+1 0.00000 0.00000 0.00772 0.00000 0.00000
|
||
|
21 9D-1 0.00000 0.00000 0.00015 0.00000 0.00000
|
||
|
22 9D+2 0.03153 -0.01077 0.00000 -0.01195 0.02384
|
||
|
23 9D-2 -0.02726 -0.00353 0.00000 0.00056 -0.00615
|
||
|
24 2 H 1S -0.01499 0.14256 0.00000 0.03076 0.02327
|
||
|
25 2S -0.05597 0.07672 0.00000 0.52516 0.04750
|
||
|
26 3S -0.01682 0.00507 0.00000 1.71837 -1.06009
|
||
|
27 4PX 0.00165 0.01371 0.00000 -0.00764 -0.00199
|
||
|
28 4PY 0.01146 -0.00534 0.00000 0.00437 0.01369
|
||
|
29 4PZ 0.00000 0.00000 -0.01499 0.00000 0.00000
|
||
|
30 5PX -0.01641 0.00501 0.00000 0.12129 -0.01205
|
||
|
31 5PY 0.00597 -0.00669 0.00000 -0.01229 0.00045
|
||
|
32 5PZ 0.00000 0.00000 -0.00876 0.00000 0.00000
|
||
|
33 3 Cl 1S 0.01433 0.00033 0.00000 -0.00083 0.01827
|
||
|
34 2S -0.05713 0.00181 0.00000 -0.00908 -0.07101
|
||
|
35 3S 0.08485 0.00651 0.00000 -0.02390 0.11489
|
||
|
36 4S 0.20969 -0.01850 0.00000 0.11461 0.30673
|
||
|
37 5S 0.09947 -0.01158 0.00000 -0.80676 1.87903
|
||
|
38 6PX -0.05978 -0.25786 0.00000 -0.00666 0.00639
|
||
|
39 6PY 0.16580 -0.02407 0.00000 -0.05259 -0.09885
|
||
|
40 6PZ 0.00000 0.00000 -0.23889 0.00000 0.00000
|
||
|
41 7PX 0.14418 0.63777 0.00000 0.01755 -0.01795
|
||
|
42 7PY -0.38499 0.05773 0.00000 0.13127 0.24173
|
||
|
43 7PZ 0.00000 0.00000 0.59422 0.00000 0.00000
|
||
|
44 8PX 0.08609 0.46010 0.00000 0.01525 -0.00341
|
||
|
45 8PY -0.14303 0.01629 0.00000 0.09070 0.42959
|
||
|
46 8PZ 0.00000 0.00000 0.43690 0.00000 0.00000
|
||
|
47 9PX 0.00186 0.03936 0.00000 0.03792 -0.01931
|
||
|
48 9PY 0.01706 0.00326 0.00000 -0.16122 1.51650
|
||
|
49 9PZ 0.00000 0.00000 0.04664 0.00000 0.00000
|
||
|
50 10D 0 0.02788 -0.00273 0.00000 0.01021 0.03428
|
||
|
51 10D+1 0.00000 0.00000 -0.00072 0.00000 0.00000
|
||
|
52 10D-1 0.00000 0.00000 -0.01776 0.00000 0.00000
|
||
|
53 10D+2 0.04675 -0.00491 0.00000 0.02348 0.06003
|
||
|
54 10D-2 0.01328 -0.00620 0.00000 0.00370 -0.00192
|
||
|
55 11D 0 -0.00891 0.00732 0.00000 0.02799 -0.01418
|
||
|
56 11D+1 0.00000 0.00000 -0.00388 0.00000 0.00000
|
||
|
57 11D-1 0.00000 0.00000 -0.01267 0.00000 0.00000
|
||
|
58 11D+2 -0.02025 0.00412 0.00000 0.04315 -0.02141
|
||
|
59 11D-2 -0.00010 -0.00588 0.00000 0.00692 0.00885
|
||
|
16 17 18 19 20
|
||
|
V V V V V
|
||
|
Eigenvalues -- 0.13443 0.13811 0.16515 0.18871 0.20343
|
||
|
1 1 O 1S 0.00427 0.00000 0.04191 -0.01459 0.00082
|
||
|
2 2S -0.00657 0.00000 -0.10642 -0.00670 -0.03668
|
||
|
3 3S -0.05119 0.00000 -0.13334 0.33477 0.20284
|
||
|
4 4S -0.58353 0.00000 3.43545 3.99520 1.03428
|
||
|
5 5PX -0.04575 0.00000 0.06495 0.09249 0.16118
|
||
|
6 5PY -0.02458 0.00000 0.25420 -0.02723 -0.12751
|
||
|
7 5PZ 0.00000 -0.03236 0.00000 0.00000 0.00000
|
||
|
8 6PX -0.01775 0.00000 -0.12862 -0.06531 0.05008
|
||
|
9 6PY -0.00045 0.00000 0.29452 -0.05937 0.02976
|
||
|
10 6PZ 0.00000 -0.03090 0.00000 0.00000 0.00000
|
||
|
11 7PX -0.19043 0.00000 -0.67076 -1.93004 -1.21107
|
||
|
12 7PY 0.53350 0.00000 -0.32713 -0.64532 -0.22379
|
||
|
13 7PZ 0.00000 -0.23212 0.00000 0.00000 0.00000
|
||
|
14 8D 0 -0.00102 0.00000 0.00044 0.00448 0.00584
|
||
|
15 8D+1 0.00000 0.00004 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.00370 0.00000 0.00000 0.00000
|
||
|
17 8D+2 -0.00071 0.00000 -0.00074 -0.00846 0.00886
|
||
|
18 8D-2 0.00823 0.00000 -0.00545 -0.00361 -0.00509
|
||
|
19 9D 0 0.00694 0.00000 -0.03546 -0.04593 -0.00655
|
||
|
20 9D+1 0.00000 0.00212 0.00000 0.00000 0.00000
|
||
|
21 9D-1 0.00000 -0.00123 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00363 0.00000 -0.00542 0.03370 0.03353
|
||
|
23 9D-2 -0.01517 0.00000 -0.02892 -0.00237 0.00553
|
||
|
24 2 H 1S -0.01660 0.00000 0.00480 -0.04693 0.05194
|
||
|
25 2S 0.11947 0.00000 -1.41317 -2.20287 -1.33815
|
||
|
26 3S 0.21596 0.00000 -0.58961 0.40086 -1.18244
|
||
|
27 4PX 0.00642 0.00000 -0.02191 -0.03300 -0.03834
|
||
|
28 4PY 0.00254 0.00000 0.01181 0.01549 -0.00701
|
||
|
29 4PZ 0.00000 0.00119 0.00000 0.00000 0.00000
|
||
|
30 5PX 0.06746 0.00000 -0.53386 -0.38695 -0.65366
|
||
|
31 5PY -0.21482 0.00000 0.20545 0.16640 0.25855
|
||
|
32 5PZ 0.00000 0.03371 0.00000 0.00000 0.00000
|
||
|
33 3 Cl 1S -0.00367 0.00000 0.00638 0.01063 -0.01681
|
||
|
34 2S 0.01269 0.00000 -0.00031 -0.07804 0.10180
|
||
|
35 3S -0.02527 0.00000 0.07638 0.01321 -0.05298
|
||
|
36 4S -0.03902 0.00000 -0.18953 0.66393 -0.92869
|
||
|
37 5S 0.60873 0.00000 -0.84586 -3.23321 1.77422
|
||
|
38 6PX 0.05757 0.00000 -0.00092 0.01251 0.00169
|
||
|
39 6PY -0.00371 0.00000 -0.14771 0.01928 0.05929
|
||
|
40 6PZ 0.00000 0.06185 0.00000 0.00000 0.00000
|
||
|
41 7PX -0.12439 0.00000 0.00643 -0.03463 -0.00010
|
||
|
42 7PY 0.00449 0.00000 0.35928 -0.02232 -0.15698
|
||
|
43 7PZ 0.00000 -0.12944 0.00000 0.00000 0.00000
|
||
|
44 8PX -0.40047 0.00000 -0.04788 -0.02720 -0.04859
|
||
|
45 8PY 0.09193 0.00000 0.53153 -0.35599 -0.07142
|
||
|
46 8PZ 0.00000 -0.47136 0.00000 0.00000 0.00000
|
||
|
47 9PX 1.33655 0.00000 0.11846 0.95194 0.40276
|
||
|
48 9PY -0.00377 0.00000 -1.52210 -1.04836 0.94067
|
||
|
49 9PZ 0.00000 1.35535 0.00000 0.00000 0.00000
|
||
|
50 10D 0 -0.00667 0.00000 0.03036 -0.01148 0.01351
|
||
|
51 10D+1 0.00000 0.00059 0.00000 0.00000 0.00000
|
||
|
52 10D-1 0.00000 -0.01753 0.00000 0.00000 0.00000
|
||
|
53 10D+2 -0.00272 0.00000 0.04549 -0.04115 0.01576
|
||
|
54 10D-2 -0.02883 0.00000 0.00538 -0.01759 0.00396
|
||
|
55 11D 0 0.01753 0.00000 0.03957 0.00478 -0.12571
|
||
|
56 11D+1 0.00000 -0.00489 0.00000 0.00000 0.00000
|
||
|
57 11D-1 0.00000 -0.00083 0.00000 0.00000 0.00000
|
||
|
58 11D+2 -0.01083 0.00000 0.12245 0.03498 -0.12933
|
||
|
59 11D-2 0.03668 0.00000 -0.04362 0.02619 -0.02377
|
||
|
21 22 23 24 25
|
||
|
V V V V V
|
||
|
Eigenvalues -- 0.22023 0.22895 0.29419 0.36680 0.39021
|
||
|
1 1 O 1S 0.01811 0.00000 -0.02264 0.00000 0.02995
|
||
|
2 2S -0.06395 0.00000 0.05380 0.00000 -0.07893
|
||
|
3 3S 0.08576 0.00000 0.10876 0.00000 -0.18286
|
||
|
4 4S -0.38119 0.00000 -0.62144 0.00000 9.49017
|
||
|
5 5PX 0.05028 0.00000 -0.13010 0.00000 -0.08991
|
||
|
6 5PY -0.21357 0.00000 0.01731 0.00000 -0.05243
|
||
|
7 5PZ 0.00000 -0.16545 0.00000 -0.07466 0.00000
|
||
|
8 6PX -0.10112 0.00000 -0.25111 0.00000 -0.59049
|
||
|
9 6PY -0.09617 0.00000 0.10993 0.00000 -0.27913
|
||
|
10 6PZ 0.00000 -0.29750 0.00000 -0.34884 0.00000
|
||
|
11 7PX -0.17524 0.00000 -1.83367 0.00000 -0.85852
|
||
|
12 7PY 2.48197 0.00000 1.30361 0.00000 -2.42813
|
||
|
13 7PZ 0.00000 1.82216 0.00000 -0.79975 0.00000
|
||
|
14 8D 0 -0.01075 0.00000 0.00662 0.00000 0.01526
|
||
|
15 8D+1 0.00000 0.01284 0.00000 -0.02934 0.00000
|
||
|
16 8D-1 0.00000 0.00892 0.00000 0.00838 0.00000
|
||
|
17 8D+2 -0.00920 0.00000 -0.01585 0.00000 0.02243
|
||
|
18 8D-2 0.00893 0.00000 0.00113 0.00000 0.01021
|
||
|
19 9D 0 0.04442 0.00000 -0.00284 0.00000 -0.07690
|
||
|
20 9D+1 0.00000 -0.04262 0.00000 0.07743 0.00000
|
||
|
21 9D-1 0.00000 -0.02668 0.00000 -0.02990 0.00000
|
||
|
22 9D+2 0.09111 0.00000 0.08064 0.00000 -0.05320
|
||
|
23 9D-2 -0.04433 0.00000 0.01267 0.00000 -0.04471
|
||
|
24 2 H 1S -0.00520 0.00000 -0.18404 0.00000 -0.06017
|
||
|
25 2S -0.71179 0.00000 -2.29080 0.00000 -3.70978
|
||
|
26 3S -1.68523 0.00000 -0.78150 0.00000 0.38000
|
||
|
27 4PX -0.02698 0.00000 -0.02274 0.00000 -0.04853
|
||
|
28 4PY 0.00632 0.00000 0.01719 0.00000 0.00595
|
||
|
29 4PZ 0.00000 0.01070 0.00000 0.00681 0.00000
|
||
|
30 5PX -0.58333 0.00000 0.56051 0.00000 -0.62649
|
||
|
31 5PY -0.11160 0.00000 -0.00349 0.00000 0.10234
|
||
|
32 5PZ 0.00000 -0.26777 0.00000 1.37844 0.00000
|
||
|
33 3 Cl 1S -0.00851 0.00000 -0.00660 0.00000 0.00112
|
||
|
34 2S -0.00149 0.00000 0.05624 0.00000 0.04358
|
||
|
35 3S -0.10365 0.00000 0.00312 0.00000 0.07524
|
||
|
36 4S 0.16746 0.00000 -0.61328 0.00000 -0.50050
|
||
|
37 5S 3.11641 0.00000 3.29972 0.00000 -5.84616
|
||
|
38 6PX -0.01611 0.00000 -0.01348 0.00000 0.00386
|
||
|
39 6PY 0.03208 0.00000 -0.01979 0.00000 0.05127
|
||
|
40 6PZ 0.00000 -0.00638 0.00000 0.00106 0.00000
|
||
|
41 7PX 0.03498 0.00000 0.02538 0.00000 -0.00729
|
||
|
42 7PY -0.09558 0.00000 0.03996 0.00000 -0.10429
|
||
|
43 7PZ 0.00000 0.02693 0.00000 -0.00634 0.00000
|
||
|
44 8PX 0.10984 0.00000 0.20874 0.00000 -0.07092
|
||
|
45 8PY 0.38702 0.00000 0.35451 0.00000 -1.15784
|
||
|
46 8PZ 0.00000 -0.09350 0.00000 0.03929 0.00000
|
||
|
47 9PX -0.41357 0.00000 0.16366 0.00000 0.11712
|
||
|
48 9PY 0.54629 0.00000 1.16785 0.00000 -1.92707
|
||
|
49 9PZ 0.00000 -0.93356 0.00000 0.10336 0.00000
|
||
|
50 10D 0 -0.03671 0.00000 0.03922 0.00000 0.04074
|
||
|
51 10D+1 0.00000 0.00597 0.00000 -0.06651 0.00000
|
||
|
52 10D-1 0.00000 0.03028 0.00000 -0.00131 0.00000
|
||
|
53 10D+2 -0.05345 0.00000 -0.00469 0.00000 -0.01238
|
||
|
54 10D-2 0.00040 0.00000 -0.02135 0.00000 0.00938
|
||
|
55 11D 0 -0.09084 0.00000 0.06722 0.00000 0.26597
|
||
|
56 11D+1 0.00000 -0.00295 0.00000 -0.35547 0.00000
|
||
|
57 11D-1 0.00000 -0.08498 0.00000 -0.01847 0.00000
|
||
|
58 11D+2 -0.14896 0.00000 -0.15645 0.00000 0.04988
|
||
|
59 11D-2 0.01040 0.00000 0.00171 0.00000 -0.09887
|
||
|
26 27 28 29 30
|
||
|
V V V V V
|
||
|
Eigenvalues -- 0.40893 0.50855 0.51188 0.53373 0.59544
|
||
|
1 1 O 1S 0.01189 0.00689 0.00000 0.00000 0.03023
|
||
|
2 2S -0.01600 -0.00968 0.00000 0.00000 -0.00015
|
||
|
3 3S -0.10136 -0.12388 0.00000 0.00000 -0.77664
|
||
|
4 4S -0.62694 3.45271 0.00000 0.00000 -1.02450
|
||
|
5 5PX -0.03777 -0.11165 0.00000 0.00000 0.09613
|
||
|
6 5PY -0.07517 -0.04238 0.00000 0.00000 -0.04398
|
||
|
7 5PZ 0.00000 0.00000 -0.01688 -0.14633 0.00000
|
||
|
8 6PX -0.14734 -0.32519 0.00000 0.00000 0.35782
|
||
|
9 6PY -0.18299 -0.17964 0.00000 0.00000 -0.33246
|
||
|
10 6PZ 0.00000 0.00000 -0.15051 -0.31158 0.00000
|
||
|
11 7PX 0.50005 -1.13960 0.00000 0.00000 1.12367
|
||
|
12 7PY -0.99995 -0.79041 0.00000 0.00000 -1.40340
|
||
|
13 7PZ 0.00000 0.00000 -0.55822 -0.60896 0.00000
|
||
|
14 8D 0 -0.00679 0.00215 0.00000 0.00000 0.00759
|
||
|
15 8D+1 0.00000 0.00000 -0.01228 -0.00100 0.00000
|
||
|
16 8D-1 0.00000 0.00000 0.01118 -0.02291 0.00000
|
||
|
17 8D+2 -0.01107 0.00396 0.00000 0.00000 -0.01546
|
||
|
18 8D-2 -0.03227 -0.00903 0.00000 0.00000 0.01036
|
||
|
19 9D 0 0.03124 -0.05496 0.00000 0.00000 -0.00999
|
||
|
20 9D+1 0.00000 0.00000 0.07015 0.02548 0.00000
|
||
|
21 9D-1 0.00000 0.00000 -0.00253 -0.01846 0.00000
|
||
|
22 9D+2 0.07130 0.02020 0.00000 0.00000 -0.08449
|
||
|
23 9D-2 0.07991 0.01124 0.00000 0.00000 0.08125
|
||
|
24 2 H 1S 0.06586 -0.03163 0.00000 0.00000 -0.07778
|
||
|
25 2S 0.37217 -2.12135 0.00000 0.00000 2.13313
|
||
|
26 3S 0.06445 -0.00573 0.00000 0.00000 0.37287
|
||
|
27 4PX -0.00221 -0.01084 0.00000 0.00000 0.02740
|
||
|
28 4PY 0.01048 0.00631 0.00000 0.00000 -0.02594
|
||
|
29 4PZ 0.00000 0.00000 0.00244 -0.00291 0.00000
|
||
|
30 5PX 0.09909 0.18197 0.00000 0.00000 0.95638
|
||
|
31 5PY 1.55993 0.33894 0.00000 0.00000 1.12169
|
||
|
32 5PZ 0.00000 0.00000 1.01106 0.32026 0.00000
|
||
|
33 3 Cl 1S 0.00110 -0.00244 0.00000 0.00000 0.00200
|
||
|
34 2S -0.01123 0.03031 0.00000 0.00000 0.02337
|
||
|
35 3S -0.00207 0.01309 0.00000 0.00000 0.05692
|
||
|
36 4S -0.00622 -0.38202 0.00000 0.00000 -0.35239
|
||
|
37 5S 0.18347 -1.40322 0.00000 0.00000 -0.61820
|
||
|
38 6PX 0.02976 0.00187 0.00000 0.00000 0.05528
|
||
|
39 6PY -0.00858 0.01437 0.00000 0.00000 -0.01608
|
||
|
40 6PZ 0.00000 0.00000 0.00175 -0.01428 0.00000
|
||
|
41 7PX -0.07113 -0.00514 0.00000 0.00000 -0.19075
|
||
|
42 7PY 0.01594 -0.03138 0.00000 0.00000 0.05474
|
||
|
43 7PZ 0.00000 0.00000 -0.00681 0.04727 0.00000
|
||
|
44 8PX -0.29610 -0.00369 0.00000 0.00000 -0.01764
|
||
|
45 8PY 0.30796 -0.36532 0.00000 0.00000 -0.25322
|
||
|
46 8PZ 0.00000 0.00000 0.02243 0.00277 0.00000
|
||
|
47 9PX -0.20930 0.24039 0.00000 0.00000 -0.64656
|
||
|
48 9PY 0.21439 -0.37835 0.00000 0.00000 0.08175
|
||
|
49 9PZ 0.00000 0.00000 0.03812 0.39892 0.00000
|
||
|
50 10D 0 0.03505 -0.10509 0.00000 0.00000 -0.04059
|
||
|
51 10D+1 0.00000 0.00000 0.12419 0.03707 0.00000
|
||
|
52 10D-1 0.00000 0.00000 -0.04454 0.16160 0.00000
|
||
|
53 10D+2 -0.04187 0.06468 0.00000 0.00000 -0.00858
|
||
|
54 10D-2 0.11351 0.06034 0.00000 0.00000 -0.14271
|
||
|
55 11D 0 0.05994 -0.69813 0.00000 0.00000 -0.27187
|
||
|
56 11D+1 0.00000 0.00000 0.83445 0.23498 0.00000
|
||
|
57 11D-1 0.00000 0.00000 -0.28245 0.98564 0.00000
|
||
|
58 11D+2 -0.24842 0.49465 0.00000 0.00000 0.01488
|
||
|
59 11D-2 0.21403 0.28731 0.00000 0.00000 -0.92329
|
||
|
31 32 33 34 35
|
||
|
V V V V V
|
||
|
Eigenvalues -- 0.63268 0.67705 0.86148 0.89392 0.95777
|
||
|
1 1 O 1S 0.07633 0.04828 -0.01565 0.00000 -0.00800
|
||
|
2 2S -0.02048 -0.05628 0.12327 0.00000 -0.03862
|
||
|
3 3S -1.99573 -0.89344 -0.40749 0.00000 0.12007
|
||
|
4 4S -5.74640 -1.09088 -2.02154 0.00000 -0.24048
|
||
|
5 5PX 0.25474 -0.02778 -0.14613 0.00000 -0.06359
|
||
|
6 5PY -0.08339 0.22220 -0.03944 0.00000 0.02332
|
||
|
7 5PZ 0.00000 0.00000 0.00000 -0.07331 0.00000
|
||
|
8 6PX 0.96175 -0.02532 0.51414 0.00000 0.19894
|
||
|
9 6PY -0.62428 0.79168 -0.76286 0.00000 -0.86484
|
||
|
10 6PZ 0.00000 0.00000 0.00000 -0.12342 0.00000
|
||
|
11 7PX 1.08515 -0.28803 1.58429 0.00000 0.52949
|
||
|
12 7PY 0.18549 0.15883 -0.82080 0.00000 -0.21298
|
||
|
13 7PZ 0.00000 0.00000 0.00000 0.01039 0.00000
|
||
|
14 8D 0 0.01162 -0.00265 0.02831 0.00000 0.00933
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00087 0.00000
|
||
|
16 8D-1 0.00000 0.00000 0.00000 -0.01109 0.00000
|
||
|
17 8D+2 0.00560 -0.00801 -0.02599 0.00000 0.00166
|
||
|
18 8D-2 -0.00580 -0.00353 0.02469 0.00000 -0.00957
|
||
|
19 9D 0 -0.07469 -0.01019 0.27451 0.00000 -0.04689
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.02794 0.00000
|
||
|
21 9D-1 0.00000 0.00000 0.00000 0.04783 0.00000
|
||
|
22 9D+2 -0.02568 -0.07836 -0.69209 0.00000 -0.42566
|
||
|
23 9D-2 -0.04759 -0.01571 0.10856 0.00000 0.12141
|
||
|
24 2 H 1S 0.31110 -0.01223 -0.52372 0.00000 -0.07589
|
||
|
25 2S 6.87454 -0.12467 5.11005 0.00000 2.91570
|
||
|
26 3S 0.97896 -0.18499 0.60097 0.00000 0.36104
|
||
|
27 4PX -0.01151 0.01006 0.25217 0.00000 0.08365
|
||
|
28 4PY 0.02460 0.01782 -0.04602 0.00000 0.06816
|
||
|
29 4PZ 0.00000 0.00000 0.00000 0.00447 0.00000
|
||
|
30 5PX 3.08935 0.02126 0.80347 0.00000 0.73021
|
||
|
31 5PY -1.33063 -0.35919 -0.43294 0.00000 -1.14250
|
||
|
32 5PZ 0.00000 0.00000 0.00000 -0.01682 0.00000
|
||
|
33 3 Cl 1S -0.00534 0.01466 -0.00116 0.00000 -0.02654
|
||
|
34 2S 0.05067 -0.02198 0.07851 0.00000 0.03332
|
||
|
35 3S 0.00436 0.14988 0.09217 0.00000 -0.29462
|
||
|
36 4S -0.29872 -0.16113 -0.56916 0.00000 -0.17277
|
||
|
37 5S -0.03089 1.51741 -1.75644 0.00000 -2.02535
|
||
|
38 6PX -0.03757 -0.02394 -0.13407 0.00000 0.22621
|
||
|
39 6PY 0.02087 -0.14507 -0.00381 0.00000 -0.11806
|
||
|
40 6PZ 0.00000 0.00000 0.00000 0.30117 0.00000
|
||
|
41 7PX 0.12301 0.08635 0.54159 0.00000 -0.99559
|
||
|
42 7PY -0.04711 0.47182 0.05342 0.00000 0.55123
|
||
|
43 7PZ 0.00000 0.00000 0.00000 -1.27317 0.00000
|
||
|
44 8PX 0.24940 0.00142 -0.49247 0.00000 1.62878
|
||
|
45 8PY -0.87206 0.33483 -1.41659 0.00000 -2.29870
|
||
|
46 8PZ 0.00000 0.00000 0.00000 1.63609 0.00000
|
||
|
47 9PX 0.13604 0.15582 0.13297 0.00000 -0.33610
|
||
|
48 9PY 0.17316 0.82386 -0.44006 0.00000 -0.28834
|
||
|
49 9PZ 0.00000 0.00000 0.00000 -0.60294 0.00000
|
||
|
50 10D 0 0.00138 -0.04662 0.02636 0.00000 0.07112
|
||
|
51 10D+1 0.00000 0.00000 0.00000 0.00436 0.00000
|
||
|
52 10D-1 0.00000 0.00000 0.00000 0.00316 0.00000
|
||
|
53 10D+2 -0.00255 -0.07155 -0.00675 0.00000 0.03469
|
||
|
54 10D-2 0.02696 0.02501 -0.03546 0.00000 0.08745
|
||
|
55 11D 0 0.38085 -0.66353 0.37215 0.00000 0.50407
|
||
|
56 11D+1 0.00000 0.00000 0.00000 -0.00706 0.00000
|
||
|
57 11D-1 0.00000 0.00000 0.00000 0.10815 0.00000
|
||
|
58 11D+2 0.28539 -1.16049 0.62731 0.00000 0.68132
|
||
|
59 11D-2 0.45391 0.19910 0.30392 0.00000 0.47964
|
||
|
36 37 38 39 40
|
||
|
V V V V V
|
||
|
Eigenvalues -- 0.97846 1.09964 1.13064 1.13587 1.15958
|
||
|
1 1 O 1S -0.02919 0.00000 0.00080 -0.02511 0.00000
|
||
|
2 2S -0.12518 0.00000 -0.02415 0.03049 0.00000
|
||
|
3 3S 1.23817 0.00000 0.16184 0.77854 0.00000
|
||
|
4 4S 6.10997 0.00000 -0.49964 3.30597 0.00000
|
||
|
5 5PX 0.02265 0.00000 0.07685 0.09210 0.00000
|
||
|
6 5PY -0.05095 0.00000 0.29591 -0.04124 0.00000
|
||
|
7 5PZ 0.00000 -0.14620 0.00000 0.00000 -0.16876
|
||
|
8 6PX -0.03779 0.00000 -0.16426 -0.07257 0.00000
|
||
|
9 6PY -1.07673 0.00000 0.05261 -0.17244 0.00000
|
||
|
10 6PZ 0.00000 -0.03958 0.00000 0.00000 0.04290
|
||
|
11 7PX -0.63759 0.00000 0.12767 -0.05372 0.00000
|
||
|
12 7PY -2.01358 0.00000 0.37772 -0.30412 0.00000
|
||
|
13 7PZ 0.00000 -0.81236 0.00000 0.00000 -0.22494
|
||
|
14 8D 0 -0.00256 0.00000 -0.01299 -0.01817 0.00000
|
||
|
15 8D+1 0.00000 -0.01434 0.00000 0.00000 0.00516
|
||
|
16 8D-1 0.00000 -0.00785 0.00000 0.00000 -0.01586
|
||
|
17 8D+2 0.02087 0.00000 -0.00260 0.01614 0.00000
|
||
|
18 8D-2 -0.00151 0.00000 0.00192 0.00489 0.00000
|
||
|
19 9D 0 -0.65687 0.00000 0.70718 0.16483 0.00000
|
||
|
20 9D+1 0.00000 1.08549 0.00000 0.00000 -0.50273
|
||
|
21 9D-1 0.00000 0.43261 0.00000 0.00000 1.16097
|
||
|
22 9D+2 -0.28230 0.00000 0.60803 -0.32206 0.00000
|
||
|
23 9D-2 -0.02021 0.00000 -0.06811 -1.16979 0.00000
|
||
|
24 2 H 1S 0.30462 0.00000 0.04444 0.19702 0.00000
|
||
|
25 2S -2.28323 0.00000 -0.92041 -2.47474 0.00000
|
||
|
26 3S 0.58621 0.00000 -0.01642 -0.09714 0.00000
|
||
|
27 4PX -0.08279 0.00000 -0.02298 -0.08219 0.00000
|
||
|
28 4PY 0.03180 0.00000 0.01762 0.06697 0.00000
|
||
|
29 4PZ 0.00000 -0.03754 0.00000 0.00000 0.03011
|
||
|
30 5PX -0.25046 0.00000 -0.44288 -0.83242 0.00000
|
||
|
31 5PY 0.24957 0.00000 0.61553 -0.09298 0.00000
|
||
|
32 5PZ 0.00000 0.77795 0.00000 0.00000 -0.56231
|
||
|
33 3 Cl 1S -0.01698 0.00000 -0.05225 0.02364 0.00000
|
||
|
34 2S 0.08066 0.00000 -0.23494 0.10071 0.00000
|
||
|
35 3S -0.10866 0.00000 -0.99147 0.44202 0.00000
|
||
|
36 4S -0.76976 0.00000 2.20016 -0.85175 0.00000
|
||
|
37 5S -4.66634 0.00000 0.18265 -1.09844 0.00000
|
||
|
38 6PX -0.12021 0.00000 -0.04762 0.01175 0.00000
|
||
|
39 6PY -0.16097 0.00000 -0.12535 -0.01308 0.00000
|
||
|
40 6PZ 0.00000 -0.01363 0.00000 0.00000 -0.01012
|
||
|
41 7PX 0.52982 0.00000 0.22471 0.00897 0.00000
|
||
|
42 7PY 0.74667 0.00000 0.55778 0.07477 0.00000
|
||
|
43 7PZ 0.00000 0.04142 0.00000 0.00000 -0.01033
|
||
|
44 8PX -0.82675 0.00000 -0.49777 -0.65307 0.00000
|
||
|
45 8PY -2.95891 0.00000 0.37524 -0.60117 0.00000
|
||
|
46 8PZ 0.00000 0.15858 0.00000 0.00000 0.58700
|
||
|
47 9PX 0.43191 0.00000 -0.02278 -0.05829 0.00000
|
||
|
48 9PY -0.95334 0.00000 0.23998 -0.41615 0.00000
|
||
|
49 9PZ 0.00000 0.24505 0.00000 0.00000 0.13504
|
||
|
50 10D 0 0.02016 0.00000 0.11068 -0.04268 0.00000
|
||
|
51 10D+1 0.00000 0.02915 0.00000 0.00000 -0.07976
|
||
|
52 10D-1 0.00000 -0.06919 0.00000 0.00000 -0.31325
|
||
|
53 10D+2 0.05205 0.00000 0.30565 -0.01320 0.00000
|
||
|
54 10D-2 -0.01498 0.00000 -0.12090 0.34268 0.00000
|
||
|
55 11D 0 0.53804 0.00000 -0.35722 0.07284 0.00000
|
||
|
56 11D+1 0.00000 -0.17562 0.00000 0.00000 0.08281
|
||
|
57 11D-1 0.00000 0.30245 0.00000 0.00000 0.97752
|
||
|
58 11D+2 0.86204 0.00000 -0.42664 0.27564 0.00000
|
||
|
59 11D-2 -0.20383 0.00000 -0.17805 -1.04325 0.00000
|
||
|
41 42 43 44 45
|
||
|
V V V V V
|
||
|
Eigenvalues -- 1.29032 1.36615 1.39086 1.39943 1.40583
|
||
|
1 1 O 1S -0.03350 0.00000 -0.00361 0.00000 0.00804
|
||
|
2 2S -0.06537 0.00000 -0.01045 0.00000 -0.09691
|
||
|
3 3S 1.34309 0.00000 0.08903 0.00000 0.66562
|
||
|
4 4S 2.78885 0.00000 0.57547 0.00000 2.70809
|
||
|
5 5PX 0.41827 0.00000 -0.03873 0.00000 0.29644
|
||
|
6 5PY -0.03754 0.00000 -0.05858 0.00000 0.25385
|
||
|
7 5PZ 0.00000 -0.46947 0.00000 -0.31956 0.00000
|
||
|
8 6PX -0.96099 0.00000 0.13831 0.00000 -1.00276
|
||
|
9 6PY -0.71836 0.00000 -0.20535 0.00000 0.25748
|
||
|
10 6PZ 0.00000 0.83712 0.00000 0.64150 0.00000
|
||
|
11 7PX -0.54858 0.00000 -0.37517 0.00000 -0.49102
|
||
|
12 7PY -0.31286 0.00000 -0.11142 0.00000 0.04678
|
||
|
13 7PZ 0.00000 -0.05622 0.00000 0.19342 0.00000
|
||
|
14 8D 0 -0.04318 0.00000 -0.00563 0.00000 -0.03347
|
||
|
15 8D+1 0.00000 0.00347 0.00000 -0.00171 0.00000
|
||
|
16 8D-1 0.00000 -0.01380 0.00000 -0.01447 0.00000
|
||
|
17 8D+2 0.04597 0.00000 0.01379 0.00000 -0.01950
|
||
|
18 8D-2 -0.03010 0.00000 0.00004 0.00000 -0.00707
|
||
|
19 9D 0 0.30474 0.00000 0.11814 0.00000 0.05859
|
||
|
20 9D+1 0.00000 -0.12012 0.00000 -0.15101 0.00000
|
||
|
21 9D-1 0.00000 -0.01994 0.00000 0.15839 0.00000
|
||
|
22 9D+2 -0.28880 0.00000 0.00961 0.00000 -0.04680
|
||
|
23 9D-2 0.49982 0.00000 0.01732 0.00000 -0.16081
|
||
|
24 2 H 1S 0.41638 0.00000 0.20033 0.00000 -0.04560
|
||
|
25 2S -2.03738 0.00000 -0.56148 0.00000 -2.60515
|
||
|
26 3S -0.21343 0.00000 -0.11915 0.00000 0.03293
|
||
|
27 4PX -0.33604 0.00000 0.00798 0.00000 -0.18954
|
||
|
28 4PY 0.15025 0.00000 0.02305 0.00000 0.09585
|
||
|
29 4PZ 0.00000 -0.03719 0.00000 -0.01632 0.00000
|
||
|
30 5PX -0.42066 0.00000 0.11552 0.00000 -0.84811
|
||
|
31 5PY -0.05163 0.00000 0.11005 0.00000 0.01501
|
||
|
32 5PZ 0.00000 -0.06565 0.00000 -0.39605 0.00000
|
||
|
33 3 Cl 1S 0.08067 0.00000 0.03095 0.00000 -0.05978
|
||
|
34 2S 0.33332 0.00000 0.11846 0.00000 -0.21887
|
||
|
35 3S 1.50080 0.00000 0.56428 0.00000 -1.07622
|
||
|
36 4S -2.60283 0.00000 -0.94090 0.00000 1.71653
|
||
|
37 5S -0.51276 0.00000 0.19958 0.00000 -1.34476
|
||
|
38 6PX 0.00410 0.00000 -0.00286 0.00000 -0.00137
|
||
|
39 6PY -0.05621 0.00000 -0.02679 0.00000 0.04023
|
||
|
40 6PZ 0.00000 -0.00355 0.00000 -0.00449 0.00000
|
||
|
41 7PX -0.04973 0.00000 0.01790 0.00000 0.00209
|
||
|
42 7PY 0.31299 0.00000 0.13975 0.00000 -0.19850
|
||
|
43 7PZ 0.00000 0.03596 0.00000 0.02664 0.00000
|
||
|
44 8PX 0.39182 0.00000 -0.05307 0.00000 -0.02466
|
||
|
45 8PY -1.44695 0.00000 -0.36312 0.00000 0.47271
|
||
|
46 8PZ 0.00000 -0.19552 0.00000 -0.06350 0.00000
|
||
|
47 9PX 0.05170 0.00000 0.06123 0.00000 0.15475
|
||
|
48 9PY -0.14605 0.00000 0.12290 0.00000 -0.61383
|
||
|
49 9PZ 0.00000 -0.00791 0.00000 -0.08169 0.00000
|
||
|
50 10D 0 -0.16030 0.00000 1.09923 0.00000 -0.18897
|
||
|
51 10D+1 0.00000 -0.80717 0.00000 0.93219 0.00000
|
||
|
52 10D-1 0.00000 0.72939 0.00000 0.70243 0.00000
|
||
|
53 10D+2 0.10966 0.00000 -0.47110 0.00000 -0.75813
|
||
|
54 10D-2 -0.23083 0.00000 -0.10090 0.00000 -0.56399
|
||
|
55 11D 0 0.32327 0.00000 -0.75578 0.00000 0.01012
|
||
|
56 11D+1 0.00000 0.56489 0.00000 -0.67309 0.00000
|
||
|
57 11D-1 0.00000 -0.75922 0.00000 -0.58444 0.00000
|
||
|
58 11D+2 0.56913 0.00000 0.46251 0.00000 0.41748
|
||
|
59 11D-2 0.59772 0.00000 0.01327 0.00000 0.46132
|
||
|
46 47 48 49 50
|
||
|
V V V V V
|
||
|
Eigenvalues -- 1.48591 1.51828 1.53407 1.65951 2.03889
|
||
|
1 1 O 1S 0.01864 0.00000 -0.00955 -0.04204 0.00000
|
||
|
2 2S -0.21310 0.00000 0.13278 0.61218 0.00000
|
||
|
3 3S 0.58429 0.00000 -0.46275 -0.75385 0.00000
|
||
|
4 4S -0.58213 0.00000 -2.09468 2.87004 0.00000
|
||
|
5 5PX -0.16930 0.00000 -0.26011 0.48963 0.00000
|
||
|
6 5PY 0.34007 0.00000 0.24189 0.54566 0.00000
|
||
|
7 5PZ 0.00000 -0.77532 0.00000 0.00000 0.01895
|
||
|
8 6PX 0.62618 0.00000 0.78257 -1.16929 0.00000
|
||
|
9 6PY -0.85028 0.00000 -1.39192 -1.25708 0.00000
|
||
|
10 6PZ 0.00000 1.27635 0.00000 0.00000 -0.57296
|
||
|
11 7PX 0.42549 0.00000 0.46936 0.20589 0.00000
|
||
|
12 7PY -0.21739 0.00000 0.25668 -0.99951 0.00000
|
||
|
13 7PZ 0.00000 -0.19484 0.00000 0.00000 0.19792
|
||
|
14 8D 0 -0.02995 0.00000 0.02452 0.02848 0.00000
|
||
|
15 8D+1 0.00000 -0.00227 0.00000 0.00000 -0.06780
|
||
|
16 8D-1 0.00000 0.01684 0.00000 0.00000 0.02182
|
||
|
17 8D+2 -0.04514 0.00000 -0.06496 -0.01165 0.00000
|
||
|
18 8D-2 -0.01062 0.00000 0.02708 0.02484 0.00000
|
||
|
19 9D 0 0.36009 0.00000 -0.29295 -0.65331 0.00000
|
||
|
20 9D+1 0.00000 -0.09820 0.00000 0.00000 0.78430
|
||
|
21 9D-1 0.00000 -0.56150 0.00000 0.00000 -0.11881
|
||
|
22 9D+2 0.33950 0.00000 0.40461 0.05308 0.00000
|
||
|
23 9D-2 0.32713 0.00000 -0.30734 -0.05682 0.00000
|
||
|
24 2 H 1S 0.22472 0.00000 -0.57267 -0.88252 0.00000
|
||
|
25 2S 1.11028 0.00000 4.50935 0.18406 0.00000
|
||
|
26 3S 0.14340 0.00000 0.12911 0.05685 0.00000
|
||
|
27 4PX 0.03450 0.00000 0.37827 0.03257 0.00000
|
||
|
28 4PY -0.06104 0.00000 0.12511 -0.20721 0.00000
|
||
|
29 4PZ 0.00000 0.05369 0.00000 0.00000 1.37410
|
||
|
30 5PX 0.38846 0.00000 1.48282 0.40436 0.00000
|
||
|
31 5PY 0.47852 0.00000 -1.09085 0.32793 0.00000
|
||
|
32 5PZ 0.00000 -0.32499 0.00000 0.00000 -0.18664
|
||
|
33 3 Cl 1S 0.02068 0.00000 0.06550 0.01194 0.00000
|
||
|
34 2S 0.09557 0.00000 0.32821 0.11940 0.00000
|
||
|
35 3S 0.40255 0.00000 1.30347 0.31335 0.00000
|
||
|
36 4S -0.45042 0.00000 -2.33876 -1.26995 0.00000
|
||
|
37 5S -0.47897 0.00000 -0.21328 -1.78401 0.00000
|
||
|
38 6PX -0.02073 0.00000 0.03300 -0.00548 0.00000
|
||
|
39 6PY -0.05394 0.00000 -0.05157 0.03181 0.00000
|
||
|
40 6PZ 0.00000 -0.00050 0.00000 0.00000 -0.00267
|
||
|
41 7PX 0.10188 0.00000 -0.16057 0.00570 0.00000
|
||
|
42 7PY 0.31657 0.00000 0.33637 -0.16085 0.00000
|
||
|
43 7PZ 0.00000 0.04623 0.00000 0.00000 0.00138
|
||
|
44 8PX -0.17637 0.00000 0.39796 0.12780 0.00000
|
||
|
45 8PY -0.79987 0.00000 -1.94442 -0.95880 0.00000
|
||
|
46 8PZ 0.00000 -0.49648 0.00000 0.00000 0.05831
|
||
|
47 9PX -0.17222 0.00000 0.10040 -0.18886 0.00000
|
||
|
48 9PY -0.15796 0.00000 -0.02876 -0.52676 0.00000
|
||
|
49 9PZ 0.00000 0.21201 0.00000 0.00000 -0.07026
|
||
|
50 10D 0 -0.37672 0.00000 -0.28394 0.22886 0.00000
|
||
|
51 10D+1 0.00000 0.13115 0.00000 0.00000 0.00207
|
||
|
52 10D-1 0.00000 -0.68550 0.00000 0.00000 0.07797
|
||
|
53 10D+2 -0.77550 0.00000 -0.11945 0.15797 0.00000
|
||
|
54 10D-2 0.69259 0.00000 -0.69755 0.32912 0.00000
|
||
|
55 11D 0 0.45478 0.00000 0.81521 0.01674 0.00000
|
||
|
56 11D+1 0.00000 -0.11926 0.00000 0.00000 -0.13484
|
||
|
57 11D-1 0.00000 -0.01213 0.00000 0.00000 0.00688
|
||
|
58 11D+2 0.97786 0.00000 0.73498 0.12387 0.00000
|
||
|
59 11D-2 -0.61444 0.00000 0.67353 -0.09932 0.00000
|
||
|
51 52 53 54 55
|
||
|
V V V V V
|
||
|
Eigenvalues -- 2.17721 2.40560 2.66043 2.82563 3.62700
|
||
|
1 1 O 1S -0.00085 -0.00626 -0.01354 -0.09139 0.00000
|
||
|
2 2S 0.24066 0.53185 1.22270 -1.77697 0.00000
|
||
|
3 3S -0.49367 -1.01522 -1.07401 5.32834 0.00000
|
||
|
4 4S -0.27115 -1.23029 -0.01106 4.23153 0.00000
|
||
|
5 5PX 0.26443 -0.62059 -0.36336 -0.11232 0.00000
|
||
|
6 5PY -0.25654 0.62134 -0.42617 0.15956 0.00000
|
||
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 -0.04189
|
||
|
8 6PX -1.02455 1.36876 -1.14749 -2.33163 0.00000
|
||
|
9 6PY 0.62232 -2.36162 2.76174 -0.36021 0.00000
|
||
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.19792
|
||
|
11 7PX -0.25966 0.33015 -0.42298 -1.01637 0.00000
|
||
|
12 7PY 0.53382 -0.29610 0.41879 -0.13413 0.00000
|
||
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.29151
|
||
|
14 8D 0 0.01167 -0.02911 0.10734 0.17454 0.00000
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.84340
|
||
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.85416
|
||
|
17 8D+2 -0.07476 0.01593 -0.10895 -0.24915 0.00000
|
||
|
18 8D-2 -0.01088 -0.02830 0.09592 0.11044 0.00000
|
||
|
19 9D 0 -0.05937 -0.18038 0.10027 -0.78324 0.00000
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.49760
|
||
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 -0.58483
|
||
|
22 9D+2 0.90630 -1.01362 1.35853 0.70575 0.00000
|
||
|
23 9D-2 0.82881 0.56010 -0.54196 -0.46260 0.00000
|
||
|
24 2 H 1S -0.68400 0.88356 -1.42352 -2.17662 0.00000
|
||
|
25 2S -0.54283 2.99641 -2.07733 -4.79456 0.00000
|
||
|
26 3S -0.18501 0.29492 -0.09026 -0.30172 0.00000
|
||
|
27 4PX 0.34924 -0.51767 -1.05017 -0.87416 0.00000
|
||
|
28 4PY 1.24451 0.67992 -0.15734 0.24470 0.00000
|
||
|
29 4PZ 0.00000 0.00000 0.00000 0.00000 0.06603
|
||
|
30 5PX -0.15933 1.48321 -0.34846 -1.37306 0.00000
|
||
|
31 5PY -0.24741 -0.40852 0.23717 0.30601 0.00000
|
||
|
32 5PZ 0.00000 0.00000 0.00000 0.00000 -0.26148
|
||
|
33 3 Cl 1S -0.01055 0.00294 -0.01601 0.01632 0.00000
|
||
|
34 2S -0.09897 0.17278 -0.28030 0.19038 0.00000
|
||
|
35 3S -0.26548 0.25967 -0.57611 0.47703 0.00000
|
||
|
36 4S 1.00241 -1.96977 2.70929 -1.24941 0.00000
|
||
|
37 5S 0.71511 -0.37307 0.85406 -0.73616 0.00000
|
||
|
38 6PX -0.02983 -0.00400 0.00030 -0.01239 0.00000
|
||
|
39 6PY -0.01779 0.11672 -0.11949 0.04606 0.00000
|
||
|
40 6PZ 0.00000 0.00000 0.00000 0.00000 0.00229
|
||
|
41 7PX 0.10199 0.01932 0.00570 0.05407 0.00000
|
||
|
42 7PY 0.11259 -0.62626 0.60788 -0.10331 0.00000
|
||
|
43 7PZ 0.00000 0.00000 0.00000 0.00000 -0.00971
|
||
|
44 8PX 0.38989 0.17393 -0.16155 -0.12620 0.00000
|
||
|
45 8PY 0.91142 -1.33901 2.11003 -0.92968 0.00000
|
||
|
46 8PZ 0.00000 0.00000 0.00000 0.00000 -0.20826
|
||
|
47 9PX -0.00136 -0.00447 0.02182 0.11148 0.00000
|
||
|
48 9PY 0.10179 0.05457 0.09196 -0.18736 0.00000
|
||
|
49 9PZ 0.00000 0.00000 0.00000 0.00000 -0.07689
|
||
|
50 10D 0 -0.01558 0.24534 -0.24328 0.19069 0.00000
|
||
|
51 10D+1 0.00000 0.00000 0.00000 0.00000 0.00346
|
||
|
52 10D-1 0.00000 0.00000 0.00000 0.00000 0.00266
|
||
|
53 10D+2 -0.14234 0.41197 -0.46918 0.23316 0.00000
|
||
|
54 10D-2 0.34949 0.01621 -0.00398 0.10821 0.00000
|
||
|
55 11D 0 -0.22429 0.12036 -0.38673 0.16633 0.00000
|
||
|
56 11D+1 0.00000 0.00000 0.00000 0.00000 0.03370
|
||
|
57 11D-1 0.00000 0.00000 0.00000 0.00000 -0.20945
|
||
|
58 11D+2 -0.32136 0.32521 -0.66322 0.31125 0.00000
|
||
|
59 11D-2 0.17387 0.09213 -0.14252 -0.12716 0.00000
|
||
|
56 57 58 59
|
||
|
V V V V
|
||
|
Eigenvalues -- 3.63824 3.65612 3.70098 4.13377
|
||
|
1 1 O 1S 0.00416 0.00000 -0.00615 -0.06254
|
||
|
2 2S 0.04676 0.00000 -0.15730 -0.44779
|
||
|
3 3S -0.30233 0.00000 0.32013 2.69612
|
||
|
4 4S 0.46211 0.00000 1.50924 2.00407
|
||
|
5 5PX 0.03604 0.00000 -0.02347 -0.29883
|
||
|
6 5PY 0.08291 0.00000 0.13073 0.06293
|
||
|
7 5PZ 0.00000 -0.00784 0.00000 0.00000
|
||
|
8 6PX 0.05148 0.00000 0.19274 -1.78954
|
||
|
9 6PY -0.49054 0.00000 -0.73181 0.37942
|
||
|
10 6PZ 0.00000 0.06300 0.00000 0.00000
|
||
|
11 7PX -0.08906 0.00000 -0.00766 -0.34157
|
||
|
12 7PY -0.47773 0.00000 -0.42938 -0.16364
|
||
|
13 7PZ 0.00000 -0.11427 0.00000 0.00000
|
||
|
14 8D 0 0.85918 0.00000 0.59510 -0.62476
|
||
|
15 8D+1 0.00000 -0.85504 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.85640 0.00000 0.00000
|
||
|
17 8D+2 0.10710 0.00000 0.81447 0.97782
|
||
|
18 8D-2 -0.84424 0.00000 0.71362 -0.55658
|
||
|
19 9D 0 -0.53161 0.00000 -0.47318 -0.04373
|
||
|
20 9D+1 0.00000 0.49233 0.00000 0.00000
|
||
|
21 9D-1 0.00000 -0.60421 0.00000 0.00000
|
||
|
22 9D+2 -0.22308 0.00000 -0.81859 0.07465
|
||
|
23 9D-2 0.67987 0.00000 -0.44801 0.14336
|
||
|
24 2 H 1S 0.15963 0.00000 0.18159 -1.86143
|
||
|
25 2S 0.43132 0.00000 0.00496 -2.56047
|
||
|
26 3S 0.11865 0.00000 0.14125 -0.09819
|
||
|
27 4PX 0.07430 0.00000 0.02526 -1.17774
|
||
|
28 4PY 0.02255 0.00000 0.14472 0.31378
|
||
|
29 4PZ 0.00000 -0.15202 0.00000 0.00000
|
||
|
30 5PX 0.32694 0.00000 0.01898 -0.84216
|
||
|
31 5PY 0.12465 0.00000 -0.37703 0.27945
|
||
|
32 5PZ 0.00000 0.36026 0.00000 0.00000
|
||
|
33 3 Cl 1S 0.00173 0.00000 0.00222 -0.00204
|
||
|
34 2S 0.02376 0.00000 0.04691 -0.00690
|
||
|
35 3S 0.04479 0.00000 0.07320 -0.04121
|
||
|
36 4S -0.52505 0.00000 -0.92105 0.04267
|
||
|
37 5S -0.56627 0.00000 -1.18473 -0.36515
|
||
|
38 6PX -0.00604 0.00000 0.00592 -0.01258
|
||
|
39 6PY 0.00469 0.00000 0.00979 0.00058
|
||
|
40 6PZ 0.00000 0.00190 0.00000 0.00000
|
||
|
41 7PX 0.02871 0.00000 -0.03260 0.05999
|
||
|
42 7PY -0.09891 0.00000 -0.18230 -0.02251
|
||
|
43 7PZ 0.00000 -0.00744 0.00000 0.00000
|
||
|
44 8PX 0.18441 0.00000 -0.05519 0.03028
|
||
|
45 8PY -0.39624 0.00000 -0.88589 0.05993
|
||
|
46 8PZ 0.00000 -0.20853 0.00000 0.00000
|
||
|
47 9PX 0.02229 0.00000 0.07101 -0.00209
|
||
|
48 9PY -0.09820 0.00000 -0.32332 -0.13518
|
||
|
49 9PZ 0.00000 0.01966 0.00000 0.00000
|
||
|
50 10D 0 0.00391 0.00000 -0.00875 0.02405
|
||
|
51 10D+1 0.00000 -0.01101 0.00000 0.00000
|
||
|
52 10D-1 0.00000 -0.00117 0.00000 0.00000
|
||
|
53 10D+2 0.00019 0.00000 0.01177 -0.02658
|
||
|
54 10D-2 0.02831 0.00000 -0.03761 0.08733
|
||
|
55 11D 0 0.07623 0.00000 0.18695 -0.08081
|
||
|
56 11D+1 0.00000 -0.01496 0.00000 0.00000
|
||
|
57 11D-1 0.00000 -0.21196 0.00000 0.00000
|
||
|
58 11D+2 0.08752 0.00000 0.25123 0.03346
|
||
|
59 11D-2 0.17125 0.00000 -0.04875 0.03876
|
||
|
Alpha Density Matrix:
|
||
|
1 2 3 4 5
|
||
|
1 1 O 1S 1.04446
|
||
|
2 2S -0.09079 0.23033
|
||
|
3 3S -0.12777 0.25807 0.30956
|
||
|
4 4S -0.02339 0.04111 0.05049 0.01043
|
||
|
5 5PX -0.01858 0.04166 0.11713 0.02022 0.30146
|
||
|
6 5PY -0.01449 0.04241 0.02803 0.00194 0.02147
|
||
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PX -0.02067 0.05003 0.09176 0.01548 0.16102
|
||
|
9 6PY 0.00491 0.00654 -0.00551 -0.00269 0.03117
|
||
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PX 0.00010 0.00107 0.00705 0.00184 0.02126
|
||
|
12 7PY 0.00158 -0.00098 -0.00199 -0.00089 0.00680
|
||
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8D 0 0.00063 -0.00093 0.00005 0.00001 0.00594
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 8D+2 -0.00010 0.00102 -0.00229 -0.00059 -0.01031
|
||
|
18 8D-2 0.00077 -0.00202 -0.00197 0.00009 -0.00131
|
||
|
19 9D 0 -0.00029 0.00262 0.00103 -0.00010 -0.00168
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00728 -0.01300 -0.01478 -0.00238 0.00545
|
||
|
23 9D-2 -0.00006 -0.00056 -0.00330 0.00028 -0.01567
|
||
|
24 2 H 1S -0.02882 0.06153 0.00972 -0.00110 -0.21762
|
||
|
25 2S 0.01086 -0.01713 -0.02330 -0.00605 -0.02917
|
||
|
26 3S -0.00030 0.00043 0.00129 0.00022 -0.00077
|
||
|
27 4PX -0.00753 0.01511 0.00939 0.00129 -0.02641
|
||
|
28 4PY 0.00080 -0.00133 -0.00007 -0.00004 0.00766
|
||
|
29 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 5PX 0.00184 -0.00118 0.00128 0.00005 0.00596
|
||
|
31 5PY -0.00080 0.00117 0.00014 0.00034 -0.00287
|
||
|
32 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 3 Cl 1S 0.00048 -0.00192 -0.00283 0.00020 -0.00014
|
||
|
34 2S -0.00312 0.00884 0.01315 -0.00055 0.00112
|
||
|
35 3S 0.00214 -0.01100 -0.01536 -0.00011 -0.00009
|
||
|
36 4S 0.02222 -0.04263 -0.05812 -0.00712 -0.00131
|
||
|
37 5S 0.01070 -0.01628 -0.02410 -0.00448 -0.00076
|
||
|
38 6PX -0.00090 0.00172 0.00683 0.01228 0.01088
|
||
|
39 6PY 0.00547 -0.00699 -0.01624 -0.00355 0.00335
|
||
|
40 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 7PX 0.00249 -0.00479 -0.01937 -0.03400 -0.03054
|
||
|
42 7PY -0.00955 0.00986 0.03157 0.00666 -0.00749
|
||
|
43 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 8PX 0.00392 -0.00813 -0.02216 -0.02537 -0.03692
|
||
|
45 8PY 0.01226 -0.02438 -0.02135 -0.00265 -0.01000
|
||
|
46 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 9PX 0.00037 -0.00112 -0.00398 -0.00230 -0.01028
|
||
|
48 9PY 0.00267 -0.00444 -0.00664 -0.00140 -0.00270
|
||
|
49 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 10D 0 0.00201 -0.00378 -0.00595 -0.00115 -0.00047
|
||
|
51 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 10D+2 0.00354 -0.00667 -0.01072 -0.00199 -0.00220
|
||
|
54 10D-2 -0.00110 0.00262 0.00624 0.00084 0.01523
|
||
|
55 11D 0 -0.00256 0.00391 0.00546 0.00064 0.00203
|
||
|
56 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 11D+2 -0.00492 0.00756 0.00940 0.00165 -0.00077
|
||
|
59 11D-2 0.00020 -0.00032 0.00017 0.00025 0.00200
|
||
|
6 7 8 9 10
|
||
|
6 5PY 0.20619
|
||
|
7 5PZ 0.00000 0.42493
|
||
|
8 6PX 0.02299 0.00000 0.08967
|
||
|
9 6PY 0.17371 0.00000 0.02266 0.15162
|
||
|
10 6PZ 0.00000 0.30480 0.00000 0.00000 0.21892
|
||
|
11 7PX -0.00509 0.00000 0.01095 -0.00317 0.00000
|
||
|
12 7PY 0.02117 0.00000 0.00407 0.01889 0.00000
|
||
|
13 7PZ 0.00000 0.04269 0.00000 0.00000 0.03110
|
||
|
14 8D 0 0.00364 0.00000 0.00308 0.00361 0.00000
|
||
|
15 8D+1 0.00000 -0.00763 0.00000 0.00000 -0.00548
|
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39 6PY 0.04450 0.02296 0.00067 1.03295
|
||
|
40 6PZ 0.00000 0.00000 0.00000 0.00000 1.07428
|
||
|
41 7PX -0.00136 -0.00024 -0.18252 -0.00183 0.00000
|
||
|
42 7PY -0.10748 -0.05188 -0.00201 -0.07775 0.00000
|
||
|
43 7PZ 0.00000 0.00000 0.00000 0.00000 -0.18423
|
||
|
44 8PX -0.00327 -0.00059 -0.12669 -0.00235 0.00000
|
||
|
45 8PY -0.04998 -0.01422 0.00184 -0.02510 0.00000
|
||
|
46 8PZ 0.00000 0.00000 0.00000 0.00000 -0.12675
|
||
|
47 9PX -0.00032 -0.00012 -0.01058 -0.00038 0.00000
|
||
|
48 9PY 0.00186 0.00302 -0.00091 0.00404 0.00000
|
||
|
49 9PZ 0.00000 0.00000 0.00000 0.00000 -0.01171
|
||
|
50 10D 0 0.00602 0.00428 -0.00011 0.00598 0.00000
|
||
|
51 10D+1 0.00000 0.00000 0.00000 0.00000 0.00028
|
||
|
52 10D-1 0.00000 0.00000 0.00000 0.00000 0.00052
|
||
|
53 10D+2 0.01102 0.00732 0.00009 0.01025 0.00000
|
||
|
54 10D-2 0.00013 0.00035 -0.00032 0.00075 0.00000
|
||
|
55 11D 0 -0.00006 -0.00222 -0.00195 -0.00272 0.00000
|
||
|
56 11D+1 0.00000 0.00000 0.00000 0.00000 0.00131
|
||
|
57 11D-1 0.00000 0.00000 0.00000 0.00000 0.00341
|
||
|
58 11D+2 0.00096 -0.00396 -0.00036 -0.00479 0.00000
|
||
|
59 11D-2 -0.00068 0.00010 0.00134 0.00014 0.00000
|
||
|
41 42 43 44 45
|
||
|
41 7PX 0.44929
|
||
|
42 7PY 0.00523 0.18626
|
||
|
43 7PZ 0.00000 0.00000 0.45470
|
||
|
44 8PX 0.31791 0.00651 0.00000 0.22582
|
||
|
45 8PY -0.00464 0.05942 0.00000 -0.00154 0.02409
|
||
|
46 8PZ 0.00000 0.00000 0.31863 0.00000 0.00000
|
||
|
47 9PX 0.02455 0.00088 0.00000 0.01781 0.00013
|
||
|
48 9PY 0.00284 -0.00941 0.00000 0.00208 -0.00221
|
||
|
49 9PZ 0.00000 0.00000 0.02741 0.00000 0.00000
|
||
|
50 10D 0 0.00026 -0.01437 0.00000 0.00007 -0.00400
|
||
|
51 10D+1 0.00000 0.00000 -0.00073 0.00000 0.00000
|
||
|
52 10D-1 0.00000 0.00000 -0.00048 0.00000 0.00000
|
||
|
53 10D+2 -0.00026 -0.02463 0.00000 -0.00031 -0.00686
|
||
|
54 10D-2 0.00152 -0.00179 0.00000 0.00027 -0.00103
|
||
|
55 11D 0 0.00504 0.00668 0.00000 0.00347 0.00124
|
||
|
56 11D+1 0.00000 0.00000 -0.00322 0.00000 0.00000
|
||
|
57 11D-1 0.00000 0.00000 -0.00905 0.00000 0.00000
|
||
|
58 11D+2 0.00105 0.01162 0.00000 0.00080 0.00214
|
||
|
59 11D-2 -0.00351 -0.00020 0.00000 -0.00257 0.00008
|
||
|
46 47 48 49 50
|
||
|
46 8PZ 0.22517
|
||
|
47 9PX 0.00000 0.00159
|
||
|
48 9PY 0.00000 0.00020 0.00065
|
||
|
49 9PZ 0.02020 0.00000 0.00000 0.00218
|
||
|
50 10D 0 0.00000 -0.00001 0.00083 0.00000 0.00118
|
||
|
51 10D+1 -0.00049 0.00000 0.00000 -0.00003 0.00000
|
||
|
52 10D-1 -0.00191 0.00000 0.00000 -0.00086 0.00000
|
||
|
53 10D+2 0.00000 -0.00001 0.00142 0.00000 0.00202
|
||
|
54 10D-2 0.00000 -0.00036 -0.00005 0.00000 0.00009
|
||
|
55 11D 0 0.00000 0.00023 -0.00045 0.00000 -0.00061
|
||
|
56 11D+1 -0.00223 0.00000 0.00000 -0.00018 0.00000
|
||
|
57 11D-1 -0.00642 0.00000 0.00000 -0.00059 0.00000
|
||
|
58 11D+2 0.00000 0.00011 -0.00084 0.00000 -0.00108
|
||
|
59 11D-2 0.00000 -0.00024 -0.00001 0.00000 0.00002
|
||
|
51 52 53 54 55
|
||
|
51 10D+1 0.00000
|
||
|
52 10D-1 -0.00002 0.00132
|
||
|
53 10D+2 0.00000 0.00000 0.00347
|
||
|
54 10D-2 0.00000 0.00000 0.00007 0.00080
|
||
|
55 11D 0 0.00000 0.00000 -0.00105 0.00009 0.00044
|
||
|
56 11D+1 0.00001 -0.00002 0.00000 0.00000 0.00000
|
||
|
57 11D-1 0.00001 0.00007 0.00000 0.00000 0.00000
|
||
|
58 11D+2 0.00000 0.00000 -0.00183 -0.00012 0.00068
|
||
|
59 11D-2 0.00000 0.00000 0.00003 0.00008 -0.00005
|
||
|
56 57 58 59
|
||
|
56 11D+1 0.00002
|
||
|
57 11D-1 0.00006 0.00018
|
||
|
58 11D+2 0.00000 0.00000 0.00127
|
||
|
59 11D-2 0.00000 0.00000 -0.00007 0.00004
|
||
|
Beta Density Matrix:
|
||
|
1 2 3 4 5
|
||
|
1 1 O 1S 1.04446
|
||
|
2 2S -0.09079 0.23033
|
||
|
3 3S -0.12777 0.25807 0.30956
|
||
|
4 4S -0.02339 0.04111 0.05049 0.01043
|
||
|
5 5PX -0.01858 0.04166 0.11713 0.02022 0.30146
|
||
|
6 5PY -0.01449 0.04241 0.02803 0.00194 0.02147
|
||
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PX -0.02067 0.05003 0.09176 0.01548 0.16102
|
||
|
9 6PY 0.00491 0.00654 -0.00551 -0.00269 0.03117
|
||
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PX 0.00010 0.00107 0.00705 0.00184 0.02126
|
||
|
12 7PY 0.00158 -0.00098 -0.00199 -0.00089 0.00680
|
||
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8D 0 0.00063 -0.00093 0.00005 0.00001 0.00594
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 8D+2 -0.00010 0.00102 -0.00229 -0.00059 -0.01031
|
||
|
18 8D-2 0.00077 -0.00202 -0.00197 0.00009 -0.00131
|
||
|
19 9D 0 -0.00029 0.00262 0.00103 -0.00010 -0.00168
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00728 -0.01300 -0.01478 -0.00238 0.00545
|
||
|
23 9D-2 -0.00006 -0.00056 -0.00330 0.00028 -0.01567
|
||
|
24 2 H 1S -0.02882 0.06153 0.00972 -0.00110 -0.21762
|
||
|
25 2S 0.01086 -0.01713 -0.02330 -0.00605 -0.02917
|
||
|
26 3S -0.00030 0.00043 0.00129 0.00022 -0.00077
|
||
|
27 4PX -0.00753 0.01511 0.00939 0.00129 -0.02641
|
||
|
28 4PY 0.00080 -0.00133 -0.00007 -0.00004 0.00766
|
||
|
29 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 5PX 0.00184 -0.00118 0.00128 0.00005 0.00596
|
||
|
31 5PY -0.00080 0.00117 0.00014 0.00034 -0.00287
|
||
|
32 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 3 Cl 1S 0.00048 -0.00192 -0.00283 0.00020 -0.00014
|
||
|
34 2S -0.00312 0.00884 0.01315 -0.00055 0.00112
|
||
|
35 3S 0.00214 -0.01100 -0.01536 -0.00011 -0.00009
|
||
|
36 4S 0.02222 -0.04263 -0.05812 -0.00712 -0.00131
|
||
|
37 5S 0.01070 -0.01628 -0.02410 -0.00448 -0.00076
|
||
|
38 6PX -0.00090 0.00172 0.00683 0.01228 0.01088
|
||
|
39 6PY 0.00547 -0.00699 -0.01624 -0.00355 0.00335
|
||
|
40 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 7PX 0.00249 -0.00479 -0.01937 -0.03400 -0.03054
|
||
|
42 7PY -0.00955 0.00986 0.03157 0.00666 -0.00749
|
||
|
43 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 8PX 0.00392 -0.00813 -0.02216 -0.02537 -0.03692
|
||
|
45 8PY 0.01226 -0.02438 -0.02135 -0.00265 -0.01000
|
||
|
46 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 9PX 0.00037 -0.00112 -0.00398 -0.00230 -0.01028
|
||
|
48 9PY 0.00267 -0.00444 -0.00664 -0.00140 -0.00270
|
||
|
49 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 10D 0 0.00201 -0.00378 -0.00595 -0.00115 -0.00047
|
||
|
51 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 10D+2 0.00354 -0.00667 -0.01072 -0.00199 -0.00220
|
||
|
54 10D-2 -0.00110 0.00262 0.00624 0.00084 0.01523
|
||
|
55 11D 0 -0.00256 0.00391 0.00546 0.00064 0.00203
|
||
|
56 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 11D+2 -0.00492 0.00756 0.00940 0.00165 -0.00077
|
||
|
59 11D-2 0.00020 -0.00032 0.00017 0.00025 0.00200
|
||
|
6 7 8 9 10
|
||
|
6 5PY 0.20619
|
||
|
7 5PZ 0.00000 0.42493
|
||
|
8 6PX 0.02299 0.00000 0.08967
|
||
|
9 6PY 0.17371 0.00000 0.02266 0.15162
|
||
|
10 6PZ 0.00000 0.30480 0.00000 0.00000 0.21892
|
||
|
11 7PX -0.00509 0.00000 0.01095 -0.00317 0.00000
|
||
|
12 7PY 0.02117 0.00000 0.00407 0.01889 0.00000
|
||
|
13 7PZ 0.00000 0.04269 0.00000 0.00000 0.03110
|
||
|
14 8D 0 0.00364 0.00000 0.00308 0.00361 0.00000
|
||
|
15 8D+1 0.00000 -0.00763 0.00000 0.00000 -0.00548
|
||
|
16 8D-1 0.00000 -0.00415 0.00000 0.00000 -0.00285
|
||
|
17 8D+2 0.00799 0.00000 -0.00492 0.00606 0.00000
|
||
|
18 8D-2 -0.00423 0.00000 -0.00103 -0.00342 0.00000
|
||
|
19 9D 0 0.01241 0.00000 -0.00014 0.01023 0.00000
|
||
|
20 9D+1 0.00000 -0.01090 0.00000 0.00000 -0.00778
|
||
|
21 9D-1 0.00000 -0.01368 0.00000 0.00000 -0.00958
|
||
|
22 9D+2 0.01640 0.00000 0.00185 0.01635 0.00000
|
||
|
23 9D-2 -0.00846 0.00000 -0.00837 -0.00812 0.00000
|
||
|
24 2 H 1S 0.03790 0.00000 -0.10372 0.01060 0.00000
|
||
|
25 2S -0.02848 0.00000 -0.01817 -0.02428 0.00000
|
||
|
26 3S -0.00921 0.00000 -0.00067 -0.00805 0.00000
|
||
|
27 4PX 0.00666 0.00000 -0.01161 0.00198 0.00000
|
||
|
28 4PY 0.00396 0.00000 0.00392 0.00411 0.00000
|
||
|
29 4PZ 0.00000 0.01631 0.00000 0.00000 0.01173
|
||
|
30 5PX -0.01023 0.00000 0.00257 -0.00840 0.00000
|
||
|
31 5PY 0.00415 0.00000 -0.00118 0.00336 0.00000
|
||
|
32 5PZ 0.00000 0.00740 0.00000 0.00000 0.00536
|
||
|
33 3 Cl 1S -0.00392 0.00000 -0.00058 -0.00163 0.00000
|
||
|
34 2S 0.01017 0.00000 0.00261 0.00180 0.00000
|
||
|
35 3S -0.02710 0.00000 -0.00293 -0.01351 0.00000
|
||
|
36 4S 0.03663 0.00000 -0.00515 0.04661 0.00000
|
||
|
37 5S 0.05002 0.00000 -0.00065 0.04582 0.00000
|
||
|
38 6PX 0.00148 0.00000 0.00697 0.00286 0.00000
|
||
|
39 6PY 0.07871 0.00000 0.00344 0.07015 0.00000
|
||
|
40 6PZ 0.00000 0.01443 0.00000 0.00000 0.01483
|
||
|
41 7PX -0.00444 0.00000 -0.01859 -0.00805 0.00000
|
||
|
42 7PY -0.18275 0.00000 -0.00870 -0.16198 0.00000
|
||
|
43 7PZ 0.00000 -0.04066 0.00000 0.00000 -0.04047
|
||
|
44 8PX -0.00689 0.00000 -0.02172 -0.00926 0.00000
|
||
|
45 8PY -0.05966 0.00000 -0.00990 -0.04998 0.00000
|
||
|
46 8PZ 0.00000 -0.05664 0.00000 0.00000 -0.04848
|
||
|
47 9PX -0.00117 0.00000 -0.00558 -0.00164 0.00000
|
||
|
48 9PY 0.00936 0.00000 -0.00161 0.00851 0.00000
|
||
|
49 9PZ 0.00000 -0.01731 0.00000 0.00000 -0.01306
|
||
|
50 10D 0 0.01409 0.00000 -0.00022 0.01276 0.00000
|
||
|
51 10D+1 0.00000 -0.00027 0.00000 0.00000 -0.00017
|
||
|
52 10D-1 0.00000 0.02358 0.00000 0.00000 0.01687
|
||
|
53 10D+2 0.02392 0.00000 -0.00112 0.02164 0.00000
|
||
|
54 10D-2 0.00275 0.00000 0.00824 0.00292 0.00000
|
||
|
55 11D 0 -0.00677 0.00000 0.00125 -0.00626 0.00000
|
||
|
56 11D+1 0.00000 -0.00017 0.00000 0.00000 -0.00004
|
||
|
57 11D-1 0.00000 0.00196 0.00000 0.00000 0.00163
|
||
|
58 11D+2 -0.01202 0.00000 0.00007 -0.01137 0.00000
|
||
|
59 11D-2 0.00035 0.00000 0.00103 0.00047 0.00000
|
||
|
11 12 13 14 15
|
||
|
11 7PX 0.00184
|
||
|
12 7PY -0.00025 0.00247
|
||
|
13 7PZ 0.00000 0.00000 0.00510
|
||
|
14 8D 0 0.00033 0.00051 0.00000 0.00020
|
||
|
15 8D+1 0.00000 0.00000 -0.00077 0.00000 0.00014
|
||
|
16 8D-1 0.00000 0.00000 -0.00021 0.00000 0.00007
|
||
|
17 8D+2 -0.00103 0.00062 0.00000 -0.00006 0.00000
|
||
|
18 8D-2 0.00013 -0.00048 0.00000 -0.00007 0.00000
|
||
|
19 9D 0 -0.00055 0.00122 0.00000 0.00016 0.00000
|
||
|
20 9D+1 0.00000 0.00000 -0.00104 0.00000 0.00020
|
||
|
21 9D-1 0.00000 0.00000 -0.00098 0.00000 0.00024
|
||
|
22 9D+2 -0.00004 0.00216 0.00000 0.00056 0.00000
|
||
|
23 9D-2 -0.00069 -0.00130 0.00000 -0.00045 0.00000
|
||
|
24 2 H 1S -0.01753 -0.00157 0.00000 -0.00436 0.00000
|
||
|
25 2S -0.00179 -0.00271 0.00000 -0.00093 0.00000
|
||
|
26 3S 0.00021 -0.00098 0.00000 -0.00019 0.00000
|
||
|
27 4PX -0.00218 -0.00020 0.00000 -0.00057 0.00000
|
||
|
28 4PY 0.00044 0.00061 0.00000 0.00023 0.00000
|
||
|
29 4PZ 0.00000 0.00000 0.00168 0.00000 -0.00029
|
||
|
30 5PX 0.00069 -0.00090 0.00000 -0.00005 0.00000
|
||
|
31 5PY -0.00025 0.00031 0.00000 0.00000 0.00000
|
||
|
32 5PZ 0.00000 0.00000 0.00083 0.00000 -0.00013
|
||
|
33 3 Cl 1S 0.00032 -0.00016 0.00000 -0.00031 0.00000
|
||
|
34 2S -0.00109 0.00018 0.00000 0.00104 0.00000
|
||
|
35 3S 0.00151 -0.00089 0.00000 -0.00175 0.00000
|
||
|
36 4S -0.00032 0.00671 0.00000 -0.00036 0.00000
|
||
|
37 5S -0.00158 0.00580 0.00000 0.00102 0.00000
|
||
|
38 6PX 0.00402 -0.00114 0.00000 0.00044 0.00000
|
||
|
39 6PY -0.00217 0.00898 0.00000 0.00131 0.00000
|
||
|
40 6PZ 0.00000 0.00000 0.00932 0.00000 -0.00032
|
||
|
41 7PX -0.00959 0.00409 0.00000 -0.00113 0.00000
|
||
|
42 7PY 0.00501 -0.02018 0.00000 -0.00320 0.00000
|
||
|
43 7PZ 0.00000 0.00000 -0.02325 0.00000 0.00089
|
||
|
44 8PX -0.00775 0.00230 0.00000 -0.00111 0.00000
|
||
|
45 8PY 0.00123 -0.00618 0.00000 -0.00078 0.00000
|
||
|
46 8PZ 0.00000 0.00000 -0.01901 0.00000 0.00113
|
||
|
47 9PX -0.00111 -0.00002 0.00000 -0.00024 0.00000
|
||
|
48 9PY -0.00053 0.00109 0.00000 0.00016 0.00000
|
||
|
49 9PZ 0.00000 0.00000 -0.00283 0.00000 0.00032
|
||
|
50 10D 0 -0.00047 0.00161 0.00000 0.00027 0.00000
|
||
|
51 10D+1 0.00000 0.00000 0.00001 0.00000 0.00000
|
||
|
52 10D-1 0.00000 0.00000 0.00229 0.00000 -0.00042
|
||
|
53 10D+2 -0.00089 0.00270 0.00000 0.00044 0.00000
|
||
|
54 10D-2 0.00097 0.00054 0.00000 0.00032 0.00000
|
||
|
55 11D 0 0.00027 -0.00072 0.00000 -0.00014 0.00000
|
||
|
56 11D+1 0.00000 0.00000 0.00012 0.00000 0.00000
|
||
|
57 11D-1 0.00000 0.00000 0.00057 0.00000 -0.00004
|
||
|
58 11D+2 0.00030 -0.00146 0.00000 -0.00034 0.00000
|
||
|
59 11D-2 0.00019 0.00004 0.00000 0.00006 0.00000
|
||
|
16 17 18 19 20
|
||
|
16 8D-1 0.00010
|
||
|
17 8D+2 0.00000 0.00075
|
||
|
18 8D-2 0.00000 -0.00014 0.00015
|
||
|
19 9D 0 0.00000 0.00060 -0.00026 0.00079
|
||
|
20 9D+1 0.00012 0.00000 0.00000 0.00000 0.00028
|
||
|
21 9D-1 0.00023 0.00000 0.00000 0.00000 0.00038
|
||
|
22 9D+2 0.00000 0.00045 -0.00023 0.00092 0.00000
|
||
|
23 9D-2 0.00000 0.00022 0.00033 -0.00039 0.00000
|
||
|
24 2 H 1S 0.00000 0.01001 -0.00069 0.00467 0.00000
|
||
|
25 2S 0.00000 -0.00010 0.00028 -0.00137 0.00000
|
||
|
26 3S 0.00000 -0.00037 0.00016 -0.00055 0.00000
|
||
|
27 4PX 0.00000 0.00133 -0.00014 0.00070 0.00000
|
||
|
28 4PY 0.00000 -0.00013 -0.00009 0.00016 0.00000
|
||
|
29 4PZ -0.00015 0.00000 0.00000 0.00000 -0.00042
|
||
|
30 5PX 0.00000 -0.00064 0.00014 -0.00067 0.00000
|
||
|
31 5PY 0.00000 0.00026 -0.00002 0.00026 0.00000
|
||
|
32 5PZ -0.00005 0.00000 0.00000 0.00000 -0.00018
|
||
|
33 3 Cl 1S 0.00000 -0.00057 0.00006 -0.00045 0.00000
|
||
|
34 2S 0.00000 0.00185 -0.00017 0.00134 0.00000
|
||
|
35 3S 0.00000 -0.00358 0.00046 -0.00274 0.00000
|
||
|
36 4S 0.00000 -0.00111 -0.00053 0.00101 0.00000
|
||
|
37 5S 0.00000 0.00200 -0.00089 0.00299 0.00000
|
||
|
38 6PX 0.00000 -0.00057 0.00203 -0.00047 0.00000
|
||
|
39 6PY 0.00000 0.00272 -0.00149 0.00469 0.00000
|
||
|
40 6PZ 0.00184 0.00000 0.00000 0.00000 0.00011
|
||
|
41 7PX 0.00000 0.00148 -0.00498 0.00119 0.00000
|
||
|
42 7PY 0.00000 -0.00679 0.00348 -0.01077 0.00000
|
||
|
43 7PZ -0.00456 0.00000 0.00000 0.00000 -0.00017
|
||
|
44 8PX 0.00000 0.00147 -0.00337 0.00077 0.00000
|
||
|
45 8PY 0.00000 -0.00185 0.00137 -0.00343 0.00000
|
||
|
46 8PZ -0.00289 0.00000 0.00000 0.00000 0.00061
|
||
|
47 9PX 0.00000 0.00036 -0.00022 0.00009 0.00000
|
||
|
48 9PY 0.00000 0.00049 -0.00018 0.00060 0.00000
|
||
|
49 9PZ -0.00011 0.00000 0.00000 0.00000 0.00037
|
||
|
50 10D 0 0.00000 0.00058 -0.00026 0.00085 0.00000
|
||
|
51 10D+1 0.00001 0.00000 0.00000 0.00000 0.00001
|
||
|
52 10D-1 -0.00025 0.00000 0.00000 0.00000 -0.00061
|
||
|
53 10D+2 0.00000 0.00103 -0.00042 0.00145 0.00000
|
||
|
54 10D-2 0.00000 -0.00044 -0.00014 0.00003 0.00000
|
||
|
55 11D 0 0.00000 -0.00036 0.00005 -0.00042 0.00000
|
||
|
56 11D+1 0.00004 0.00000 0.00000 0.00000 0.00001
|
||
|
57 11D-1 0.00008 0.00000 0.00000 0.00000 -0.00003
|
||
|
58 11D+2 0.00000 -0.00049 0.00019 -0.00073 0.00000
|
||
|
59 11D-2 0.00000 -0.00006 0.00003 0.00000 0.00000
|
||
|
21 22 23 24 25
|
||
|
21 9D-1 0.00063
|
||
|
22 9D+2 0.00000 0.00269
|
||
|
23 9D-2 0.00000 -0.00102 0.00141
|
||
|
24 2 H 1S 0.00000 -0.00618 0.01018 0.20201
|
||
|
25 2S 0.00000 -0.00218 0.00144 0.01227 0.00946
|
||
|
26 3S 0.00000 -0.00093 0.00036 -0.00091 0.00129
|
||
|
27 4PX 0.00000 -0.00114 0.00131 0.02772 0.00080
|
||
|
28 4PY 0.00000 0.00064 -0.00057 -0.00577 -0.00105
|
||
|
29 4PZ -0.00051 0.00000 0.00000 0.00000 0.00000
|
||
|
30 5PX 0.00000 -0.00074 -0.00004 -0.00695 0.00116
|
||
|
31 5PY 0.00000 0.00025 0.00014 0.00333 -0.00075
|
||
|
32 5PZ -0.00020 0.00000 0.00000 0.00000 0.00000
|
||
|
33 3 Cl 1S 0.00000 -0.00069 0.00025 -0.00103 -0.00018
|
||
|
34 2S 0.00000 0.00203 -0.00083 0.00319 0.00184
|
||
|
35 3S 0.00000 -0.00342 0.00115 -0.00773 0.00252
|
||
|
36 4S 0.00000 0.00488 -0.00146 -0.00681 -0.00479
|
||
|
37 5S 0.00000 0.00587 -0.00211 0.00395 -0.00544
|
||
|
38 6PX 0.00000 0.00127 0.00389 -0.01326 -0.01447
|
||
|
39 6PY 0.00000 0.00799 -0.00326 0.00961 -0.00966
|
||
|
40 6PZ 0.00324 0.00000 0.00000 0.00000 0.00000
|
||
|
41 7PX 0.00000 -0.00357 -0.00962 0.03558 0.03923
|
||
|
42 7PY 0.00000 -0.01759 0.00741 -0.02507 0.02314
|
||
|
43 7PZ -0.00790 0.00000 0.00000 0.00000 0.00000
|
||
|
44 8PX 0.00000 -0.00282 -0.00591 0.03468 0.02956
|
||
|
45 8PY 0.00000 -0.00358 0.00257 -0.01293 0.00877
|
||
|
46 8PZ -0.00457 0.00000 0.00000 0.00000 0.00000
|
||
|
47 9PX 0.00000 -0.00040 -0.00004 0.00820 0.00293
|
||
|
48 9PY 0.00000 0.00115 -0.00035 0.00230 -0.00052
|
||
|
49 9PZ 0.00003 0.00000 0.00000 0.00000 0.00000
|
||
|
50 10D 0 0.00000 0.00158 -0.00058 0.00163 -0.00152
|
||
|
51 10D+1 0.00002 0.00000 0.00000 0.00000 0.00000
|
||
|
52 10D-1 -0.00080 0.00000 0.00000 0.00000 0.00000
|
||
|
53 10D+2 0.00000 0.00267 -0.00089 0.00375 -0.00253
|
||
|
54 10D-2 0.00000 0.00037 -0.00093 -0.01039 -0.00145
|
||
|
55 11D 0 0.00000 -0.00094 0.00008 -0.00123 0.00091
|
||
|
56 11D+1 0.00007 0.00000 0.00000 0.00000 0.00000
|
||
|
57 11D-1 0.00012 0.00000 0.00000 0.00000 0.00000
|
||
|
58 11D+2 0.00000 -0.00176 0.00060 0.00123 0.00128
|
||
|
59 11D-2 0.00000 0.00013 -0.00004 -0.00174 -0.00046
|
||
|
26 27 28 29 30
|
||
|
26 3S 0.00045
|
||
|
27 4PX -0.00013 0.00402
|
||
|
28 4PY -0.00020 -0.00077 0.00030
|
||
|
29 4PZ 0.00000 0.00000 0.00000 0.00063
|
||
|
30 5PX 0.00047 -0.00097 -0.00003 0.00000 0.00073
|
||
|
31 5PY -0.00019 0.00049 -0.00001 0.00000 -0.00035
|
||
|
32 5PZ 0.00000 0.00000 0.00000 0.00029 0.00000
|
||
|
33 3 Cl 1S 0.00064 -0.00028 0.00013 0.00000 -0.00036
|
||
|
34 2S -0.00236 0.00102 -0.00058 0.00000 0.00189
|
||
|
35 3S 0.00240 -0.00166 0.00034 0.00000 -0.00026
|
||
|
36 4S -0.00081 -0.00237 0.00203 0.00000 -0.00384
|
||
|
37 5S -0.00248 0.00011 0.00120 0.00000 -0.00267
|
||
|
38 6PX -0.00092 -0.00079 0.00007 0.00000 -0.00121
|
||
|
39 6PY -0.00373 0.00121 0.00179 0.00000 -0.00414
|
||
|
40 6PZ 0.00000 0.00000 0.00000 0.00093 0.00000
|
||
|
41 7PX 0.00181 0.00243 -0.00048 0.00000 0.00381
|
||
|
42 7PY 0.00838 -0.00329 -0.00404 0.00000 0.00978
|
||
|
43 7PZ 0.00000 0.00000 0.00000 -0.00250 0.00000
|
||
|
44 8PX 0.00140 0.00278 -0.00075 0.00000 0.00253
|
||
|
45 8PY 0.00233 -0.00249 -0.00119 0.00000 0.00308
|
||
|
46 8PZ 0.00000 0.00000 0.00000 -0.00283 0.00000
|
||
|
47 9PX 0.00013 0.00091 -0.00026 0.00000 0.00005
|
||
|
48 9PY -0.00048 0.00017 0.00017 0.00000 -0.00052
|
||
|
49 9PZ 0.00000 0.00000 0.00000 -0.00072 0.00000
|
||
|
50 10D 0 -0.00069 0.00012 0.00032 0.00000 -0.00076
|
||
|
51 10D+1 0.00000 0.00000 0.00000 -0.00001 0.00000
|
||
|
52 10D-1 0.00000 0.00000 0.00000 0.00090 0.00000
|
||
|
53 10D+2 -0.00117 0.00033 0.00051 0.00000 -0.00133
|
||
|
54 10D-2 -0.00010 -0.00125 0.00041 0.00000 0.00024
|
||
|
55 11D 0 0.00039 -0.00008 -0.00012 0.00000 0.00044
|
||
|
56 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 11D-1 0.00000 0.00000 0.00000 0.00009 0.00000
|
||
|
58 11D+2 0.00067 0.00036 -0.00035 0.00000 0.00058
|
||
|
59 11D-2 -0.00004 -0.00022 0.00006 0.00000 0.00000
|
||
|
31 32 33 34 35
|
||
|
31 5PY 0.00020
|
||
|
32 5PZ 0.00000 0.00014
|
||
|
33 3 Cl 1S 0.00049 0.00000 1.08792
|
||
|
34 2S -0.00207 0.00000 -0.31981 1.16606
|
||
|
35 3S 0.00156 0.00000 0.03431 -0.11638 0.27203
|
||
|
36 4S 0.00304 0.00000 0.04894 -0.17921 0.27602
|
||
|
37 5S 0.00105 0.00000 -0.00058 0.00184 0.00219
|
||
|
38 6PX 0.00149 0.00000 -0.00022 0.00010 -0.00253
|
||
|
39 6PY 0.00172 0.00000 0.00282 -0.01140 0.01633
|
||
|
40 6PZ 0.00000 0.00104 0.00000 0.00000 0.00000
|
||
|
41 7PX -0.00499 0.00000 0.00066 -0.00059 0.00684
|
||
|
42 7PY -0.00420 0.00000 -0.00704 0.02906 -0.03818
|
||
|
43 7PZ 0.00000 -0.00271 0.00000 0.00000 0.00000
|
||
|
44 8PX -0.00345 0.00000 0.00001 0.00136 0.00300
|
||
|
45 8PY -0.00146 0.00000 -0.00464 0.01660 -0.03226
|
||
|
46 8PZ 0.00000 -0.00238 0.00000 0.00000 0.00000
|
||
|
47 9PX -0.00019 0.00000 0.00003 -0.00002 0.00026
|
||
|
48 9PY 0.00017 0.00000 -0.00053 0.00185 -0.00217
|
||
|
49 9PZ 0.00000 -0.00042 0.00000 0.00000 0.00000
|
||
|
50 10D 0 0.00030 0.00000 0.00017 -0.00099 0.00021
|
||
|
51 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 10D-1 0.00000 0.00040 0.00000 0.00000 0.00000
|
||
|
53 10D+2 0.00053 0.00000 0.00040 -0.00206 0.00105
|
||
|
54 10D-2 -0.00015 0.00000 -0.00001 0.00001 -0.00024
|
||
|
55 11D 0 -0.00019 0.00000 0.00026 -0.00047 0.00314
|
||
|
56 11D+1 0.00000 0.00001 0.00000 0.00000 0.00000
|
||
|
57 11D-1 0.00000 0.00007 0.00000 0.00000 0.00000
|
||
|
58 11D+2 -0.00018 0.00000 0.00068 -0.00173 0.00655
|
||
|
59 11D-2 0.00001 0.00000 -0.00022 0.00086 -0.00086
|
||
|
36 37 38 39 40
|
||
|
36 4S 0.31259
|
||
|
37 5S 0.02318 0.01560
|
||
|
38 6PX 0.00052 0.00082 1.07377
|
||
|
39 6PY 0.04450 0.02296 0.00067 1.03295
|
||
|
40 6PZ 0.00000 0.00000 0.00000 0.00000 1.07428
|
||
|
41 7PX -0.00136 -0.00024 -0.18252 -0.00183 0.00000
|
||
|
42 7PY -0.10748 -0.05188 -0.00201 -0.07775 0.00000
|
||
|
43 7PZ 0.00000 0.00000 0.00000 0.00000 -0.18423
|
||
|
44 8PX -0.00327 -0.00059 -0.12669 -0.00235 0.00000
|
||
|
45 8PY -0.04998 -0.01422 0.00184 -0.02510 0.00000
|
||
|
46 8PZ 0.00000 0.00000 0.00000 0.00000 -0.12675
|
||
|
47 9PX -0.00032 -0.00012 -0.01058 -0.00038 0.00000
|
||
|
48 9PY 0.00186 0.00302 -0.00091 0.00404 0.00000
|
||
|
49 9PZ 0.00000 0.00000 0.00000 0.00000 -0.01171
|
||
|
50 10D 0 0.00602 0.00428 -0.00011 0.00598 0.00000
|
||
|
51 10D+1 0.00000 0.00000 0.00000 0.00000 0.00028
|
||
|
52 10D-1 0.00000 0.00000 0.00000 0.00000 0.00052
|
||
|
53 10D+2 0.01102 0.00732 0.00009 0.01025 0.00000
|
||
|
54 10D-2 0.00013 0.00035 -0.00032 0.00075 0.00000
|
||
|
55 11D 0 -0.00006 -0.00222 -0.00195 -0.00272 0.00000
|
||
|
56 11D+1 0.00000 0.00000 0.00000 0.00000 0.00131
|
||
|
57 11D-1 0.00000 0.00000 0.00000 0.00000 0.00341
|
||
|
58 11D+2 0.00096 -0.00396 -0.00036 -0.00479 0.00000
|
||
|
59 11D-2 -0.00068 0.00010 0.00134 0.00014 0.00000
|
||
|
41 42 43 44 45
|
||
|
41 7PX 0.44929
|
||
|
42 7PY 0.00523 0.18626
|
||
|
43 7PZ 0.00000 0.00000 0.45470
|
||
|
44 8PX 0.31791 0.00651 0.00000 0.22582
|
||
|
45 8PY -0.00464 0.05942 0.00000 -0.00154 0.02409
|
||
|
46 8PZ 0.00000 0.00000 0.31863 0.00000 0.00000
|
||
|
47 9PX 0.02455 0.00088 0.00000 0.01781 0.00013
|
||
|
48 9PY 0.00284 -0.00941 0.00000 0.00208 -0.00221
|
||
|
49 9PZ 0.00000 0.00000 0.02741 0.00000 0.00000
|
||
|
50 10D 0 0.00026 -0.01437 0.00000 0.00007 -0.00400
|
||
|
51 10D+1 0.00000 0.00000 -0.00073 0.00000 0.00000
|
||
|
52 10D-1 0.00000 0.00000 -0.00048 0.00000 0.00000
|
||
|
53 10D+2 -0.00026 -0.02463 0.00000 -0.00031 -0.00686
|
||
|
54 10D-2 0.00152 -0.00179 0.00000 0.00027 -0.00103
|
||
|
55 11D 0 0.00504 0.00668 0.00000 0.00347 0.00124
|
||
|
56 11D+1 0.00000 0.00000 -0.00322 0.00000 0.00000
|
||
|
57 11D-1 0.00000 0.00000 -0.00905 0.00000 0.00000
|
||
|
58 11D+2 0.00105 0.01162 0.00000 0.00080 0.00214
|
||
|
59 11D-2 -0.00351 -0.00020 0.00000 -0.00257 0.00008
|
||
|
46 47 48 49 50
|
||
|
46 8PZ 0.22517
|
||
|
47 9PX 0.00000 0.00159
|
||
|
48 9PY 0.00000 0.00020 0.00065
|
||
|
49 9PZ 0.02020 0.00000 0.00000 0.00218
|
||
|
50 10D 0 0.00000 -0.00001 0.00083 0.00000 0.00118
|
||
|
51 10D+1 -0.00049 0.00000 0.00000 -0.00003 0.00000
|
||
|
52 10D-1 -0.00191 0.00000 0.00000 -0.00086 0.00000
|
||
|
53 10D+2 0.00000 -0.00001 0.00142 0.00000 0.00202
|
||
|
54 10D-2 0.00000 -0.00036 -0.00005 0.00000 0.00009
|
||
|
55 11D 0 0.00000 0.00023 -0.00045 0.00000 -0.00061
|
||
|
56 11D+1 -0.00223 0.00000 0.00000 -0.00018 0.00000
|
||
|
57 11D-1 -0.00642 0.00000 0.00000 -0.00059 0.00000
|
||
|
58 11D+2 0.00000 0.00011 -0.00084 0.00000 -0.00108
|
||
|
59 11D-2 0.00000 -0.00024 -0.00001 0.00000 0.00002
|
||
|
51 52 53 54 55
|
||
|
51 10D+1 0.00000
|
||
|
52 10D-1 -0.00002 0.00132
|
||
|
53 10D+2 0.00000 0.00000 0.00347
|
||
|
54 10D-2 0.00000 0.00000 0.00007 0.00080
|
||
|
55 11D 0 0.00000 0.00000 -0.00105 0.00009 0.00044
|
||
|
56 11D+1 0.00001 -0.00002 0.00000 0.00000 0.00000
|
||
|
57 11D-1 0.00001 0.00007 0.00000 0.00000 0.00000
|
||
|
58 11D+2 0.00000 0.00000 -0.00183 -0.00012 0.00068
|
||
|
59 11D-2 0.00000 0.00000 0.00003 0.00008 -0.00005
|
||
|
56 57 58 59
|
||
|
56 11D+1 0.00002
|
||
|
57 11D-1 0.00006 0.00018
|
||
|
58 11D+2 0.00000 0.00000 0.00127
|
||
|
59 11D-2 0.00000 0.00000 -0.00007 0.00004
|
||
|
Full Mulliken population analysis:
|
||
|
1 2 3 4 5
|
||
|
1 1 O 1S 2.08891
|
||
|
2 2S -0.04089 0.46066
|
||
|
3 3S -0.04697 0.40889 0.61912
|
||
|
4 4S -0.00327 0.03190 0.07368 0.02087
|
||
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.60292
|
||
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.16143
|
||
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00556
|
||
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 2 H 1S -0.00278 0.03592 0.00953 -0.00097 0.11782
|
||
|
25 2S 0.00140 -0.01207 -0.03000 -0.00995 0.00606
|
||
|
26 3S -0.00002 0.00016 0.00102 0.00035 0.00002
|
||
|
27 4PX -0.00149 0.01308 0.00715 0.00028 0.01866
|
||
|
28 4PY -0.00003 0.00025 0.00001 0.00000 0.00184
|
||
|
29 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 5PX 0.00033 -0.00101 0.00153 0.00004 0.00044
|
||
|
31 5PY 0.00003 -0.00022 -0.00004 -0.00006 -0.00019
|
||
|
32 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 3 Cl 1S 0.00000 0.00000 -0.00002 0.00000 0.00000
|
||
|
34 2S 0.00000 0.00001 0.00061 -0.00008 0.00000
|
||
|
35 3S 0.00001 -0.00070 -0.00434 -0.00006 0.00000
|
||
|
36 4S 0.00083 -0.01034 -0.03277 -0.00686 0.00000
|
||
|
37 5S 0.00066 -0.00588 -0.01836 -0.00619 0.00000
|
||
|
38 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 6PY 0.00000 -0.00001 -0.00059 -0.00011 0.00000
|
||
|
40 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 7PX 0.00000 0.00000 0.00000 0.00000 -0.00093
|
||
|
42 7PY -0.00011 0.00141 0.01255 0.00201 0.00000
|
||
|
43 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
51 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 10D-1 0.00000 0.00007 0.00000 0.00000 0.00000
|
||
|
53 10D+2 0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
54 10D-2 -0.00003 0.00000 0.00000 0.00000 0.00000
|
||
|
55 11D 0 -0.00003 0.00000 0.00000 0.00000 0.00000
|
||
|
56 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 11D-1 0.00000 0.00005 0.00000 0.00000 0.00000
|
||
|
58 11D+2 0.00002 0.00000 0.00000 0.00000 0.00000
|
||
|
59 11D-2 0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
36 37 38 39 40
|
||
|
36 4S 0.62518
|
||
|
37 5S 0.03651 0.03120
|
||
|
38 6PX 0.00000 0.00000 2.14753
|
||
|
39 6PY 0.00000 0.00000 0.00000 2.06589
|
||
|
40 6PZ 0.00000 0.00000 0.00000 0.00000 2.14857
|
||
|
41 7PX 0.00000 0.00000 -0.12419 0.00000 0.00000
|
||
|
42 7PY 0.00000 0.00000 0.00000 -0.05290 0.00000
|
||
|
43 7PZ 0.00000 0.00000 0.00000 0.00000 -0.12535
|
||
|
44 8PX 0.00000 0.00000 -0.02269 0.00000 0.00000
|
||
|
45 8PY 0.00000 0.00000 0.00000 -0.00450 0.00000
|
||
|
46 8PZ 0.00000 0.00000 0.00000 0.00000 -0.02270
|
||
|
47 9PX 0.00000 0.00000 -0.00044 0.00000 0.00000
|
||
|
48 9PY 0.00000 0.00000 0.00000 0.00017 0.00000
|
||
|
49 9PZ 0.00000 0.00000 0.00000 0.00000 -0.00049
|
||
|
50 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 42 43 44 45
|
||
|
41 7PX 0.89858
|
||
|
42 7PY 0.00000 0.37251
|
||
|
43 7PZ 0.00000 0.00000 0.90939
|
||
|
44 8PX 0.39382 0.00000 0.00000 0.45164
|
||
|
45 8PY 0.00000 0.07361 0.00000 0.00000 0.04818
|
||
|
46 8PZ 0.00000 0.00000 0.39471 0.00000 0.00000
|
||
|
47 9PX 0.00991 0.00000 0.00000 0.02256 0.00000
|
||
|
48 9PY 0.00000 -0.00380 0.00000 0.00000 -0.00280
|
||
|
49 9PZ 0.00000 0.00000 0.01107 0.00000 0.00000
|
||
|
50 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 47 48 49 50
|
||
|
46 8PZ 0.45034
|
||
|
47 9PX 0.00000 0.00318
|
||
|
48 9PY 0.00000 0.00000 0.00130
|
||
|
49 9PZ 0.02559 0.00000 0.00000 0.00435
|
||
|
50 10D 0 0.00000 0.00000 0.00000 0.00000 0.00236
|
||
|
51 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 11D 0 0.00000 0.00000 0.00000 0.00000 -0.00072
|
||
|
56 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 52 53 54 55
|
||
|
51 10D+1 0.00000
|
||
|
52 10D-1 0.00000 0.00263
|
||
|
53 10D+2 0.00000 0.00000 0.00693
|
||
|
54 10D-2 0.00000 0.00000 0.00000 0.00161
|
||
|
55 11D 0 0.00000 0.00000 0.00000 0.00000 0.00088
|
||
|
56 11D+1 0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
57 11D-1 0.00000 0.00009 0.00000 0.00000 0.00000
|
||
|
58 11D+2 0.00000 0.00000 -0.00218 0.00000 0.00000
|
||
|
59 11D-2 0.00000 0.00000 0.00000 0.00009 0.00000
|
||
|
56 57 58 59
|
||
|
56 11D+1 0.00005
|
||
|
57 11D-1 0.00000 0.00037
|
||
|
58 11D+2 0.00000 0.00000 0.00253
|
||
|
59 11D-2 0.00000 0.00000 0.00000 0.00009
|
||
|
Gross orbital populations:
|
||
|
Total Alpha Beta Spin
|
||
|
1 1 O 1S 1.99906 0.99953 0.99953 0.00000
|
||
|
2 2S 0.85906 0.42953 0.42953 0.00000
|
||
|
3 3S 0.96660 0.48330 0.48330 0.00000
|
||
|
4 4S 0.09707 0.04854 0.04854 0.00000
|
||
|
5 5PX 0.90914 0.45457 0.45457 0.00000
|
||
|
6 5PY 0.64727 0.32364 0.32364 0.00000
|
||
|
7 5PZ 1.16684 0.58342 0.58342 0.00000
|
||
|
8 6PX 0.48038 0.24019 0.24019 0.00000
|
||
|
9 6PY 0.59977 0.29988 0.29988 0.00000
|
||
|
10 6PZ 0.75514 0.37757 0.37757 0.00000
|
||
|
11 7PX 0.02384 0.01192 0.01192 0.00000
|
||
|
12 7PY 0.02034 0.01017 0.01017 0.00000
|
||
|
13 7PZ 0.02994 0.01497 0.01497 0.00000
|
||
|
14 8D 0 0.00230 0.00115 0.00115 0.00000
|
||
|
15 8D+1 0.00068 0.00034 0.00034 0.00000
|
||
|
16 8D-1 0.00114 0.00057 0.00057 0.00000
|
||
|
17 8D+2 0.00818 0.00409 0.00409 0.00000
|
||
|
18 8D-2 0.00166 0.00083 0.00083 0.00000
|
||
|
19 9D 0 0.00363 0.00182 0.00182 0.00000
|
||
|
20 9D+1 0.00136 0.00068 0.00068 0.00000
|
||
|
21 9D-1 0.00839 0.00419 0.00419 0.00000
|
||
|
22 9D+2 0.01027 0.00513 0.00513 0.00000
|
||
|
23 9D-2 0.00888 0.00444 0.00444 0.00000
|
||
|
24 2 H 1S 0.70288 0.35144 0.35144 0.00000
|
||
|
25 2S -0.01055 -0.00527 -0.00527 0.00000
|
||
|
26 3S 0.00095 0.00047 0.00047 0.00000
|
||
|
27 4PX 0.04876 0.02438 0.02438 0.00000
|
||
|
28 4PY 0.00845 0.00422 0.00422 0.00000
|
||
|
29 4PZ 0.01746 0.00873 0.00873 0.00000
|
||
|
30 5PX 0.00444 0.00222 0.00222 0.00000
|
||
|
31 5PY 0.00078 0.00039 0.00039 0.00000
|
||
|
32 5PZ 0.00936 0.00468 0.00468 0.00000
|
||
|
33 3 Cl 1S 2.00011 1.00005 1.00005 0.00000
|
||
|
34 2S 2.00705 1.00352 1.00352 0.00000
|
||
|
35 3S 0.98112 0.49056 0.49056 0.00000
|
||
|
36 4S 0.90686 0.45343 0.45343 0.00000
|
||
|
37 5S -0.00318 -0.00159 -0.00159 0.00000
|
||
|
38 6PX 2.00052 1.00026 1.00026 0.00000
|
||
|
39 6PY 1.99883 0.99942 0.99942 0.00000
|
||
|
40 6PZ 2.00052 1.00026 1.00026 0.00000
|
||
|
41 7PX 1.16730 0.58365 0.58365 0.00000
|
||
|
42 7PY 0.57963 0.28981 0.28981 0.00000
|
||
|
43 7PZ 1.17488 0.58744 0.58744 0.00000
|
||
|
44 8PX 0.80209 0.40104 0.40104 0.00000
|
||
|
45 8PY 0.13337 0.06669 0.06669 0.00000
|
||
|
46 8PZ 0.79229 0.39614 0.39614 0.00000
|
||
|
47 9PX 0.02554 0.01277 0.01277 0.00000
|
||
|
48 9PY -0.01269 -0.00635 -0.00635 0.00000
|
||
|
49 9PZ 0.02702 0.01351 0.01351 0.00000
|
||
|
50 10D 0 0.00838 0.00419 0.00419 0.00000
|
||
|
51 10D+1 0.00001 0.00001 0.00001 0.00000
|
||
|
52 10D-1 0.01194 0.00597 0.00597 0.00000
|
||
|
53 10D+2 0.02479 0.01239 0.01239 0.00000
|
||
|
54 10D-2 0.00778 0.00389 0.00389 0.00000
|
||
|
55 11D 0 -0.00530 -0.00265 -0.00265 0.00000
|
||
|
56 11D+1 0.00006 0.00003 0.00003 0.00000
|
||
|
57 11D-1 0.00300 0.00150 0.00150 0.00000
|
||
|
58 11D+2 -0.01831 -0.00915 -0.00915 0.00000
|
||
|
59 11D-2 0.00294 0.00147 0.00147 0.00000
|
||
|
Condensed to atoms (all electrons):
|
||
|
1 2 3
|
||
|
1 O 8.323673 0.349137 -0.071881
|
||
|
2 H 0.349137 0.470754 -0.037344
|
||
|
3 Cl -0.071881 -0.037344 16.725750
|
||
|
Atomic-Atomic Spin Densities.
|
||
|
1 2 3
|
||
|
1 O 0.000000 0.000000 0.000000
|
||
|
2 H 0.000000 0.000000 0.000000
|
||
|
3 Cl 0.000000 0.000000 0.000000
|
||
|
Mulliken charges and spin densities:
|
||
|
1 2
|
||
|
1 O -0.600929 0.000000
|
||
|
2 H 0.217454 0.000000
|
||
|
3 Cl 0.383475 0.000000
|
||
|
Sum of Mulliken charges = 0.00000 0.00000
|
||
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
||
|
1 2
|
||
|
1 O -0.383475 0.000000
|
||
|
3 Cl 0.383475 0.000000
|
||
|
Electronic spatial extent (au): <R**2>= 105.6856
|
||
|
Charge= 0.0000 electrons
|
||
|
Dipole moment (field-independent basis, Debye):
|
||
|
X= -1.6193 Y= 0.2868 Z= 0.0000 Tot= 1.6445
|
||
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
||
|
XX= -17.0357 YY= -16.7321 ZZ= -19.4096
|
||
|
XY= -2.6821 XZ= 0.0000 YZ= 0.0000
|
||
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
||
|
XX= 0.6901 YY= 0.9937 ZZ= -1.6838
|
||
|
XY= -2.6821 XZ= 0.0000 YZ= 0.0000
|
||
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
||
|
XXX= -2.3538 YYY= 1.4083 ZZZ= 0.0000 XYY= -3.6047
|
||
|
XXY= 3.8580 XXZ= 0.0000 XZZ= -0.1906 YZZ= 0.9075
|
||
|
YYZ= 0.0000 XYZ= 0.0000
|
||
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
||
|
XXXX= -19.2435 YYYY= -79.9135 ZZZZ= -19.9828 XXXY= -0.9335
|
||
|
XXXZ= 0.0000 YYYX= -3.7486 YYYZ= 0.0000 ZZZX= 0.0000
|
||
|
ZZZY= 0.0000 XXYY= -15.7057 XXZZ= -6.8570 YYZZ= -19.5198
|
||
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.4701
|
||
|
N-N= 5.073237965498D+01 E-N=-1.374483250983D+03 KE= 5.347118242164D+02
|
||
|
Symmetry A' KE= 4.839921781633D+02
|
||
|
Symmetry A" KE= 5.071964605303D+01
|
||
|
Orbital energies and kinetic energies (alpha):
|
||
|
1 2
|
||
|
1 O -104.893020 137.135162
|
||
|
2 O -20.657476 29.204721
|
||
|
3 O -10.613725 21.784722
|
||
|
4 O -8.081822 20.620325
|
||
|
5 O -8.077124 20.656824
|
||
|
6 O -8.076884 20.657165
|
||
|
7 O -1.414026 2.676168
|
||
|
8 O -1.065689 3.110486
|
||
|
9 O -0.721156 2.045146
|
||
|
10 O -0.611821 2.177963
|
||
|
11 O -0.601899 2.337660
|
||
|
12 O -0.471363 2.424875
|
||
|
13 O -0.447257 2.524695
|
||
|
14 V 0.033116 0.266776
|
||
|
15 V 0.065877 1.018785
|
||
|
16 V 0.134426 0.264902
|
||
|
17 V 0.138110 0.267465
|
||
|
18 V 0.165152 1.383479
|
||
|
19 V 0.188715 0.357265
|
||
|
20 V 0.203426 0.738355
|
||
|
21 V 0.220231 0.576325
|
||
|
22 V 0.228954 0.378385
|
||
|
23 V 0.294186 0.570950
|
||
|
24 V 0.366799 0.531353
|
||
|
25 V 0.390208 0.639494
|
||
|
26 V 0.408932 0.669446
|
||
|
27 V 0.508545 0.866174
|
||
|
28 V 0.511876 0.782312
|
||
|
29 V 0.533733 0.985553
|
||
|
30 V 0.595438 1.052818
|
||
|
31 V 0.632676 1.433686
|
||
|
32 V 0.677052 1.894118
|
||
|
33 V 0.861476 1.849889
|
||
|
34 V 0.893925 3.321454
|
||
|
35 V 0.957770 2.982804
|
||
|
36 V 0.978457 2.342688
|
||
|
37 V 1.099642 1.389268
|
||
|
38 V 1.130640 2.448385
|
||
|
39 V 1.135874 1.604539
|
||
|
40 V 1.159582 1.530996
|
||
|
41 V 1.290324 2.973465
|
||
|
42 V 1.366150 2.707912
|
||
|
43 V 1.390863 2.529489
|
||
|
44 V 1.399426 2.555350
|
||
|
45 V 1.405826 3.100872
|
||
|
46 V 1.485910 2.834166
|
||
|
47 V 1.518281 3.318996
|
||
|
48 V 1.534073 2.888853
|
||
|
49 V 1.659510 3.559528
|
||
|
50 V 2.038887 2.422687
|
||
|
51 V 2.177209 2.916651
|
||
|
52 V 2.405600 4.593408
|
||
|
53 V 2.660425 4.977662
|
||
|
54 V 2.825625 4.313074
|
||
|
55 V 3.627004 4.891756
|
||
|
56 V 3.638239 4.924031
|
||
|
57 V 3.656117 4.934297
|
||
|
58 V 3.700975 5.040672
|
||
|
59 V 4.133766 5.693422
|
||
|
Total kinetic energy from orbitals= 5.347118242164D+02
|
||
|
Isotropic Fermi Contact Couplings
|
||
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
||
|
1 O(17) 0.00000 0.00000 0.00000 0.00000
|
||
|
2 H(1) 0.00000 0.00000 0.00000 0.00000
|
||
|
3 Cl(35) 0.00000 0.00000 0.00000 0.00000
|
||
|
--------------------------------------------------------
|
||
|
Center ---- Spin Dipole Couplings ----
|
||
|
3XX-RR 3YY-RR 3ZZ-RR
|
||
|
--------------------------------------------------------
|
||
|
1 Atom 0.000000 0.000000 0.000000
|
||
|
2 Atom 0.000000 0.000000 0.000000
|
||
|
3 Atom 0.000000 0.000000 0.000000
|
||
|
--------------------------------------------------------
|
||
|
XY XZ YZ
|
||
|
--------------------------------------------------------
|
||
|
1 Atom 0.000000 0.000000 0.000000
|
||
|
2 Atom 0.000000 0.000000 0.000000
|
||
|
3 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 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
||
|
1 O(17) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
||
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
||
|
|
||
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
||
|
2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
||
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
||
|
|
||
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
||
|
3 Cl(35) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
||
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
||
|
|
||
|
|
||
|
---------------------------------------------------------------------------------
|
||
|
|
||
|
No NMR shielding tensors so no spin-rotation constants.
|
||
|
Leave Link 601 at Thu Apr 4 19:07:57 2019, MaxMem= 13421772800 cpu: 4.3
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
||
|
1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVDZ\Cl1H1O1\LOOS\04-Apr-2
|
||
|
019\0\\#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint\\G2\\0,1\O\H,1,0.9680
|
||
|
4646\Cl,1,1.7074574,2,102.46612245\\Version=ES64L-G09RevD.01\State=1-A
|
||
|
'\HF=-534.8865977\MP2=-535.2441463\MP3=-535.2577338\PUHF=-534.8865977\
|
||
|
PMP2-0=-535.2441463\MP4SDQ=-535.2626393\CCSD=-535.2619847\CCSD(T)=-535
|
||
|
.2736408\RMSD=2.856e-09\PG=CS [SG(Cl1H1O1)]\\@
|
||
|
|
||
|
|
||
|
Everywhere is walking distance if you have the time.
|
||
|
-- Steven Wright
|
||
|
Job cpu time: 0 days 0 hours 26 minutes 58.4 seconds.
|
||
|
File lengths (MBytes): RWF= 103 Int= 0 D2E= 0 Chk= 2 Scr= 1
|
||
|
Normal termination of Gaussian 09 at Thu Apr 4 19:07:57 2019.
|