4296 lines
277 KiB
Plaintext
4296 lines
277 KiB
Plaintext
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/41552/Gau-192862.inp" -scrdir="/mnt/beegfs/tmpdir/41552/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 192863.
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Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
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Gaussian, Inc. All Rights Reserved.
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This is part of the Gaussian(R) 09 program. It is based on
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the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
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the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
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the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
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the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
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the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
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the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
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the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
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University), and the Gaussian 82(TM) system (copyright 1983,
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Carnegie Mellon University). Gaussian is a federally registered
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trademark of Gaussian, Inc.
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This software contains proprietary and confidential information,
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including trade secrets, belonging to Gaussian, Inc.
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This software is provided under written license and may be
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used, copied, transmitted, or stored only in accord with that
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written license.
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The following legend is applicable only to US Government
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contracts under FAR:
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RESTRICTED RIGHTS LEGEND
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Use, reproduction and disclosure by the US Government is
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subject to restrictions as set forth in subparagraphs (a)
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and (c) of the Commercial Computer Software - Restricted
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Rights clause in FAR 52.227-19.
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Gaussian, Inc.
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340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
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---------------------------------------------------------------
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Warning -- This program may not be used in any manner that
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competes with the business of Gaussian, Inc. or will provide
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assistance to any competitor of Gaussian, Inc. The licensee
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of this program is prohibited from giving any competitor of
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Gaussian, Inc. access to this program. By using this program,
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the user acknowledges that Gaussian, Inc. is engaged in the
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business of creating and licensing software in the field of
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computational chemistry and represents and warrants to the
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licensee that it is not a competitor of Gaussian, Inc. and that
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it will not use this program in any manner prohibited above.
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---------------------------------------------------------------
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Cite this work as:
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Gaussian 09, Revision D.01,
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M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
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M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
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G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
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A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
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M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
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Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
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J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
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K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
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K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
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M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
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V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
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O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
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R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
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P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
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O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
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and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
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******************************************
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Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
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27-Mar-2019
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******************************************
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-------------------------------------
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#p ROCCSD(T) cc-pVTZ 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=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
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4//1;
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5/5=2,38=5/2;
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8/5=-1,6=4,9=120000,10=1/1,4;
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9/5=7,14=2/13;
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6/7=3/1;
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99/5=1,9=1/99;
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Leave Link 1 at Wed Mar 27 03:48:34 2019, MaxMem= 0 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
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--
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G2
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--
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Symbolic Z-matrix:
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Charge = 0 Multiplicity = 1
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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 Wed Mar 27 03:48:35 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
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Input orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 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 Wed Mar 27 03:48:35 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
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Standard basis: CC-pVTZ (5D, 7F)
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Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
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Ernie: 16 primitive shells out of 94 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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0.1533000000D+05 0.5198089434D-03
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0.2299000000D+04 0.4020256215D-02
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0.5224000000D+03 0.2071282673D-01
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0.1473000000D+03 0.8101055358D-01
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0.4755000000D+02 0.2359629851D+00
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0.1676000000D+02 0.4426534455D+00
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0.6207000000D+01 0.3570644227D+00
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Atom O1 Shell 2 S 6 bf 2 - 2 0.068700529445 2.094529639633 0.000000000000
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0.5224000000D+03 -0.4421150084D-04
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0.1473000000D+03 -0.1225910413D-02
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0.4755000000D+02 -0.1055177248D-01
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0.1676000000D+02 -0.6744526326D-01
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0.6207000000D+01 -0.1711986073D+00
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0.6882000000D+00 0.1073298561D+01
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Atom O1 Shell 3 S 1 bf 3 - 3 0.068700529445 2.094529639633 0.000000000000
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0.1752000000D+01 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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0.2384000000D+00 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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0.3446000000D+02 0.4116348957D-01
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0.7749000000D+01 0.2577628359D+00
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0.2280000000D+01 0.8024192744D+00
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Atom O1 Shell 6 P 1 bf 8 - 10 0.068700529445 2.094529639633 0.000000000000
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0.7156000000D+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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0.2140000000D+00 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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0.2314000000D+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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0.6450000000D+00 0.1000000000D+01
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Atom O1 Shell 10 F 1 bf 24 - 30 0.068700529445 2.094529639633 0.000000000000
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0.1428000000D+01 0.1000000000D+01
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Atom H2 Shell 11 S 3 bf 31 - 31 -1.717513236135 2.489415791853 0.000000000000
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0.3387000000D+02 0.2549486323D-01
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0.5095000000D+01 0.1903627659D+00
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0.1159000000D+01 0.8521620222D+00
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Atom H2 Shell 12 S 1 bf 32 - 32 -1.717513236135 2.489415791853 0.000000000000
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0.3258000000D+00 0.1000000000D+01
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Atom H2 Shell 13 S 1 bf 33 - 33 -1.717513236135 2.489415791853 0.000000000000
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0.1027000000D+00 0.1000000000D+01
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Atom H2 Shell 14 P 1 bf 34 - 36 -1.717513236135 2.489415791853 0.000000000000
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0.1407000000D+01 0.1000000000D+01
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Atom H2 Shell 15 P 1 bf 37 - 39 -1.717513236135 2.489415791853 0.000000000000
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0.3880000000D+00 0.1000000000D+01
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Atom H2 Shell 16 D 1 bf 40 - 44 -1.717513236135 2.489415791853 0.000000000000
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0.1057000000D+01 0.1000000000D+01
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Atom Cl3 Shell 17 S 11 bf 45 - 45 0.068700529445 -1.132097229936 0.000000000000
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0.4561000000D+06 0.4932294768D-04
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0.6833000000D+05 0.3832079673D-03
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0.1555000000D+05 0.2009478156D-02
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0.4405000000D+04 0.8389501239D-02
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0.1439000000D+04 0.2948439505D-01
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0.5204000000D+03 0.8787599479D-01
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0.2031000000D+03 0.2115897588D+00
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0.8396000000D+02 0.3656115543D+00
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0.3620000000D+02 0.3412463497D+00
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0.1583000000D+02 0.1021625703D+00
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0.6334000000D+01 0.2142499488D-02
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Atom Cl3 Shell 18 S 9 bf 46 - 46 0.068700529445 -1.132097229936 0.000000000000
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0.4405000000D+04 -0.2217479249D-05
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0.1439000000D+04 -0.1711897081D-03
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0.5204000000D+03 -0.1279228461D-02
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0.2031000000D+03 -0.9329562653D-02
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0.8396000000D+02 -0.3989100624D-01
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0.3620000000D+02 -0.1055360847D+00
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0.1583000000D+02 0.9362024461D-02
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0.6334000000D+01 0.5105111402D+00
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0.2694000000D+01 0.5731507365D+00
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Atom Cl3 Shell 19 S 8 bf 47 - 47 0.068700529445 -1.132097229936 0.000000000000
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0.1439000000D+04 0.4039492452D-05
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0.2031000000D+03 0.2124817652D-03
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0.8396000000D+02 0.8594844525D-03
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0.3620000000D+02 0.4632481592D-02
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0.1583000000D+02 0.4473434898D-03
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0.6334000000D+01 -0.7384382448D-01
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0.2694000000D+01 -0.3622719942D+00
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0.4313000000D+00 0.1166203372D+01
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Atom Cl3 Shell 20 S 1 bf 48 - 48 0.068700529445 -1.132097229936 0.000000000000
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0.9768000000D+00 0.1000000000D+01
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Atom Cl3 Shell 21 S 1 bf 49 - 49 0.068700529445 -1.132097229936 0.000000000000
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0.1625000000D+00 0.1000000000D+01
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Atom Cl3 Shell 22 P 6 bf 50 - 52 0.068700529445 -1.132097229936 0.000000000000
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0.6633000000D+03 0.2472064025D-02
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0.1568000000D+03 0.1975502338D-01
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0.4998000000D+02 0.9099173548D-01
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0.1842000000D+02 0.2631878341D+00
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0.7240000000D+01 0.4490780732D+00
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0.2922000000D+01 0.3601830723D+00
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Atom Cl3 Shell 23 P 6 bf 53 - 55 0.068700529445 -1.132097229936 0.000000000000
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0.1568000000D+03 0.3034278089D-04
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0.4998000000D+02 -0.1224758259D-02
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0.1842000000D+02 -0.6014297716D-02
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0.7240000000D+01 -0.2764013227D-01
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0.2922000000D+01 0.4351056122D-03
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0.3818000000D+00 0.1003072725D+01
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Atom Cl3 Shell 24 P 1 bf 56 - 58 0.068700529445 -1.132097229936 0.000000000000
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0.1022000000D+01 0.1000000000D+01
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Atom Cl3 Shell 25 P 1 bf 59 - 61 0.068700529445 -1.132097229936 0.000000000000
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0.1301000000D+00 0.1000000000D+01
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Atom Cl3 Shell 26 D 1 bf 62 - 66 0.068700529445 -1.132097229936 0.000000000000
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0.1046000000D+01 0.1000000000D+01
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Atom Cl3 Shell 27 D 1 bf 67 - 71 0.068700529445 -1.132097229936 0.000000000000
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0.3440000000D+00 0.1000000000D+01
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Atom Cl3 Shell 28 F 1 bf 72 - 78 0.068700529445 -1.132097229936 0.000000000000
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0.7060000000D+00 0.1000000000D+01
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There are 62 symmetry adapted cartesian basis functions of A' symmetry.
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There are 27 symmetry adapted cartesian basis functions of A" symmetry.
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There are 53 symmetry adapted basis functions of A' symmetry.
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There are 25 symmetry adapted basis functions of A" symmetry.
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78 basis functions, 163 primitive gaussians, 89 cartesian basis functions
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13 alpha electrons 13 beta electrons
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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
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IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
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NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
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Integral buffers will be 131072 words long.
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Raffenetti 2 integral format.
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Two-electron integral symmetry is turned on.
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Leave Link 301 at Wed Mar 27 03:48:35 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
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NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
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NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
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One-electron integrals computed using PRISM.
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NBasis= 78 RedAO= T EigKep= 4.57D-03 NBF= 53 25
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NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 53 25
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Leave Link 302 at Wed Mar 27 03:48:35 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
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DipDrv: MaxL=1.
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Leave Link 303 at Wed Mar 27 03:48:35 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 1.03D-01 ExpMax= 4.56D+05 ExpMxC= 1.44D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
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Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
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HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
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ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
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FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
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NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
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wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
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NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
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Petite list used in FoFCou.
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Harris En= -534.523749083252
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JPrj=0 DoOrth=F DoCkMO=F.
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Initial guess orbital symmetries:
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Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A') (A')
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(A") (A') (A")
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Virtual (A') (A') (A') (A') (A") (A') (A') (A') (A") (A")
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(A') (A') (A") (A') (A") (A') (A') (A') (A') (A")
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(A') (A") (A') (A') (A") (A") (A') (A') (A') (A")
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(A') (A") (A') (A") (A') (A') (A") (A') (A') (A')
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(A") (A') (A") (A") (A') (A') (A') (A") (A') (A')
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(A') (A') (A") (A') (A") (A') (A") (A") (A') (A')
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(A") (A') (A') (A') (A')
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The electronic state of the initial guess is 1-A'.
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Leave Link 401 at Wed Mar 27 03:48:35 2019, MaxMem= 33554432 cpu: 0.2
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
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Restricted open shell SCF:
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Using DIIS extrapolation, IDIIS= 1040.
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Integral symmetry usage will be decided dynamically.
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Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=7314142.
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IVT= 43525 IEndB= 43525 NGot= 33554432 MDV= 28661490
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LenX= 28661490 LenY= 28653128
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Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
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Requested convergence on MAX density matrix=1.00D-06.
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Requested convergence on energy=1.00D-06.
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No special actions if energy rises.
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FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
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NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
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wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
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NMat0= 1 NMatS0= 3081 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
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Petite list used in FoFCou.
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|
|
Cycle 1 Pass 1 IDiag 1:
|
|
E= -534.840567590764
|
|
DIIS: error= 7.02D-02 at cycle 1 NSaved= 1.
|
|
NSaved= 1 IEnMin= 1 EnMin= -534.840567590764 IErMin= 1 ErrMin= 7.02D-02
|
|
ErrMax= 7.02D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.73D-01 BMatP= 2.73D-01
|
|
IDIUse=3 WtCom= 2.98D-01 WtEn= 7.02D-01
|
|
Coeff-Com: 0.100D+01
|
|
Coeff-En: 0.100D+01
|
|
Coeff: 0.100D+01
|
|
Gap= 0.561 Goal= None Shift= 0.000
|
|
GapD= 0.561 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
|
|
RMSDP=3.03D-03 MaxDP=6.26D-02 OVMax= 1.05D-01
|
|
|
|
Cycle 2 Pass 1 IDiag 1:
|
|
E= -534.892501890273 Delta-E= -0.051934299509 Rises=F Damp=F
|
|
DIIS: error= 1.91D-02 at cycle 2 NSaved= 2.
|
|
NSaved= 2 IEnMin= 2 EnMin= -534.892501890273 IErMin= 2 ErrMin= 1.91D-02
|
|
ErrMax= 1.91D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.00D-02 BMatP= 2.73D-01
|
|
IDIUse=3 WtCom= 8.09D-01 WtEn= 1.91D-01
|
|
Coeff-Com: 0.204D+00 0.796D+00
|
|
Coeff-En: 0.213D-01 0.979D+00
|
|
Coeff: 0.169D+00 0.831D+00
|
|
Gap= 0.591 Goal= None Shift= 0.000
|
|
RMSDP=1.57D-03 MaxDP=3.40D-02 DE=-5.19D-02 OVMax= 7.10D-02
|
|
|
|
Cycle 3 Pass 1 IDiag 1:
|
|
E= -534.912749022193 Delta-E= -0.020247131920 Rises=F Damp=F
|
|
DIIS: error= 8.20D-03 at cycle 3 NSaved= 3.
|
|
NSaved= 3 IEnMin= 3 EnMin= -534.912749022193 IErMin= 3 ErrMin= 8.20D-03
|
|
ErrMax= 8.20D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.81D-03 BMatP= 4.00D-02
|
|
IDIUse=3 WtCom= 9.18D-01 WtEn= 8.20D-02
|
|
Coeff-Com: -0.206D-01 0.305D+00 0.715D+00
|
|
Coeff-En: 0.000D+00 0.772D-01 0.923D+00
|
|
Coeff: -0.189D-01 0.287D+00 0.732D+00
|
|
Gap= 0.539 Goal= None Shift= 0.000
|
|
RMSDP=5.42D-04 MaxDP=1.16D-02 DE=-2.02D-02 OVMax= 2.83D-02
|
|
|
|
Cycle 4 Pass 1 IDiag 1:
|
|
E= -534.918706876996 Delta-E= -0.005957854803 Rises=F Damp=F
|
|
DIIS: error= 1.03D-03 at cycle 4 NSaved= 4.
|
|
NSaved= 4 IEnMin= 4 EnMin= -534.918706876996 IErMin= 4 ErrMin= 1.03D-03
|
|
ErrMax= 1.03D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.79D-05 BMatP= 8.81D-03
|
|
IDIUse=3 WtCom= 9.90D-01 WtEn= 1.03D-02
|
|
Coeff-Com: -0.325D-02-0.309D-01 0.182D-01 0.102D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.321D-02-0.305D-01 0.180D-01 0.102D+01
|
|
Gap= 0.535 Goal= None Shift= 0.000
|
|
RMSDP=6.99D-05 MaxDP=1.78D-03 DE=-5.96D-03 OVMax= 2.25D-03
|
|
|
|
Cycle 5 Pass 1 IDiag 1:
|
|
E= -534.918782360037 Delta-E= -0.000075483041 Rises=F Damp=F
|
|
DIIS: error= 2.44D-04 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -534.918782360037 IErMin= 5 ErrMin= 2.44D-04
|
|
ErrMax= 2.44D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.45D-06 BMatP= 7.79D-05
|
|
IDIUse=3 WtCom= 9.98D-01 WtEn= 2.44D-03
|
|
Coeff-Com: 0.195D-02-0.240D-01-0.517D-01-0.414D-01 0.112D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.194D-02-0.239D-01-0.516D-01-0.413D-01 0.111D+01
|
|
Gap= 0.535 Goal= None Shift= 0.000
|
|
RMSDP=3.27D-05 MaxDP=5.71D-04 DE=-7.55D-05 OVMax= 1.38D-03
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
E= -534.918791933875 Delta-E= -0.000009573838 Rises=F Damp=F
|
|
DIIS: error= 7.18D-05 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -534.918791933875 IErMin= 6 ErrMin= 7.18D-05
|
|
ErrMax= 7.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.14D-07 BMatP= 4.45D-06
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.278D-03 0.817D-02 0.145D-01-0.856D-01-0.267D+00 0.133D+01
|
|
Coeff: -0.278D-03 0.817D-02 0.145D-01-0.856D-01-0.267D+00 0.133D+01
|
|
Gap= 0.535 Goal= None Shift= 0.000
|
|
RMSDP=1.56D-05 MaxDP=2.73D-04 DE=-9.57D-06 OVMax= 6.83D-04
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
E= -534.918793486650 Delta-E= -0.000001552775 Rises=F Damp=F
|
|
DIIS: error= 2.17D-05 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -534.918793486650 IErMin= 7 ErrMin= 2.17D-05
|
|
ErrMax= 2.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.13D-08 BMatP= 5.14D-07
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.563D-04-0.965D-03-0.774D-04 0.357D-01-0.384D-01-0.379D+00
|
|
Coeff-Com: 0.138D+01
|
|
Coeff: -0.563D-04-0.965D-03-0.774D-04 0.357D-01-0.384D-01-0.379D+00
|
|
Coeff: 0.138D+01
|
|
Gap= 0.535 Goal= None Shift= 0.000
|
|
RMSDP=5.48D-06 MaxDP=8.05D-05 DE=-1.55D-06 OVMax= 2.52D-04
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
E= -534.918793642949 Delta-E= -0.000000156299 Rises=F Damp=F
|
|
DIIS: error= 8.85D-06 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -534.918793642949 IErMin= 8 ErrMin= 8.85D-06
|
|
ErrMax= 8.85D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.81D-09 BMatP= 4.13D-08
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.726D-05-0.344D-03-0.571D-03 0.167D-02 0.183D-01-0.295D-01
|
|
Coeff-Com: -0.194D+00 0.120D+01
|
|
Coeff: 0.726D-05-0.344D-03-0.571D-03 0.167D-02 0.183D-01-0.295D-01
|
|
Coeff: -0.194D+00 0.120D+01
|
|
Gap= 0.535 Goal= None Shift= 0.000
|
|
RMSDP=1.36D-06 MaxDP=1.87D-05 DE=-1.56D-07 OVMax= 8.37D-05
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
E= -534.918793654964 Delta-E= -0.000000012015 Rises=F Damp=F
|
|
DIIS: error= 3.63D-06 at cycle 9 NSaved= 9.
|
|
NSaved= 9 IEnMin= 9 EnMin= -534.918793654964 IErMin= 9 ErrMin= 3.63D-06
|
|
ErrMax= 3.63D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.43D-10 BMatP= 2.81D-09
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.109D-04 0.262D-03 0.158D-03-0.724D-02 0.168D-02 0.763D-01
|
|
Coeff-Com: -0.191D+00-0.281D+00 0.140D+01
|
|
Coeff: 0.109D-04 0.262D-03 0.158D-03-0.724D-02 0.168D-02 0.763D-01
|
|
Coeff: -0.191D+00-0.281D+00 0.140D+01
|
|
Gap= 0.535 Goal= None Shift= 0.000
|
|
RMSDP=7.57D-07 MaxDP=1.15D-05 DE=-1.20D-08 OVMax= 4.80D-05
|
|
|
|
Cycle 10 Pass 1 IDiag 1:
|
|
E= -534.918793657561 Delta-E= -0.000000002597 Rises=F Damp=F
|
|
DIIS: error= 1.33D-06 at cycle 10 NSaved= 10.
|
|
NSaved=10 IEnMin=10 EnMin= -534.918793657561 IErMin=10 ErrMin= 1.33D-06
|
|
ErrMax= 1.33D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.82D-11 BMatP= 5.43D-10
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.526D-05-0.462D-04 0.717D-05 0.247D-02-0.259D-02-0.233D-01
|
|
Coeff-Com: 0.843D-01 0.958D-02-0.581D+00 0.151D+01
|
|
Coeff: -0.526D-05-0.462D-04 0.717D-05 0.247D-02-0.259D-02-0.233D-01
|
|
Coeff: 0.843D-01 0.958D-02-0.581D+00 0.151D+01
|
|
Gap= 0.535 Goal= None Shift= 0.000
|
|
RMSDP=2.69D-07 MaxDP=4.27D-06 DE=-2.60D-09 OVMax= 1.70D-05
|
|
|
|
Cycle 11 Pass 1 IDiag 1:
|
|
E= -534.918793657824 Delta-E= -0.000000000263 Rises=F Damp=F
|
|
DIIS: error= 2.51D-07 at cycle 11 NSaved= 11.
|
|
NSaved=11 IEnMin=11 EnMin= -534.918793657824 IErMin=11 ErrMin= 2.51D-07
|
|
ErrMax= 2.51D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.88D-12 BMatP= 4.82D-11
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.338D-06-0.922D-05-0.146D-04-0.663D-04 0.543D-03 0.101D-04
|
|
Coeff-Com: -0.774D-02 0.251D-01 0.166D-01-0.356D+00 0.132D+01
|
|
Coeff: 0.338D-06-0.922D-05-0.146D-04-0.663D-04 0.543D-03 0.101D-04
|
|
Coeff: -0.774D-02 0.251D-01 0.166D-01-0.356D+00 0.132D+01
|
|
Gap= 0.535 Goal= None Shift= 0.000
|
|
RMSDP=6.92D-08 MaxDP=1.06D-06 DE=-2.63D-10 OVMax= 4.08D-06
|
|
|
|
Cycle 12 Pass 1 IDiag 1:
|
|
E= -534.918793657839 Delta-E= -0.000000000015 Rises=F Damp=F
|
|
DIIS: error= 5.14D-08 at cycle 12 NSaved= 12.
|
|
NSaved=12 IEnMin=12 EnMin= -534.918793657839 IErMin=12 ErrMin= 5.14D-08
|
|
ErrMax= 5.14D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-13 BMatP= 2.88D-12
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.281D-06 0.472D-05 0.151D-05-0.140D-03 0.589D-04 0.140D-02
|
|
Coeff-Com: -0.327D-02-0.675D-02 0.337D-01-0.936D-02-0.345D+00 0.133D+01
|
|
Coeff: 0.281D-06 0.472D-05 0.151D-05-0.140D-03 0.589D-04 0.140D-02
|
|
Coeff: -0.327D-02-0.675D-02 0.337D-01-0.936D-02-0.345D+00 0.133D+01
|
|
Gap= 0.535 Goal= None Shift= 0.000
|
|
RMSDP=1.26D-08 MaxDP=1.98D-07 DE=-1.48D-11 OVMax= 6.96D-07
|
|
|
|
Cycle 13 Pass 1 IDiag 1:
|
|
E= -534.918793657841 Delta-E= -0.000000000002 Rises=F Damp=F
|
|
DIIS: error= 9.82D-09 at cycle 13 NSaved= 13.
|
|
NSaved=13 IEnMin=13 EnMin= -534.918793657841 IErMin=13 ErrMin= 9.82D-09
|
|
ErrMax= 9.82D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.25D-15 BMatP= 1.58D-13
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.871D-07-0.121D-05-0.683D-07 0.461D-04-0.299D-04-0.447D-03
|
|
Coeff-Com: 0.128D-02 0.123D-02-0.117D-01 0.191D-01 0.470D-01-0.405D+00
|
|
Coeff-Com: 0.135D+01
|
|
Coeff: -0.871D-07-0.121D-05-0.683D-07 0.461D-04-0.299D-04-0.447D-03
|
|
Coeff: 0.128D-02 0.123D-02-0.117D-01 0.191D-01 0.470D-01-0.405D+00
|
|
Coeff: 0.135D+01
|
|
Gap= 0.535 Goal= None Shift= 0.000
|
|
RMSDP=2.06D-09 MaxDP=3.34D-08 DE=-2.05D-12 OVMax= 1.13D-07
|
|
|
|
SCF Done: E(ROHF) = -534.918793658 A.U. after 13 cycles
|
|
NFock= 13 Conv=0.21D-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= 5.347548973430D+02 PE=-1.374737162023D+03 EE= 2.543310913674D+02
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 0.0000, after 0.0000
|
|
Leave Link 502 at Wed Mar 27 03:48:37 2019, MaxMem= 33554432 cpu: 1.1
|
|
(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= 1.03D-01 ExpMax= 4.56D+05 ExpMxC= 1.44D+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 4.09D-04
|
|
Largest core mixing into a valence orbital is 1.41D-04
|
|
Largest valence mixing into a core orbital is 4.09D-04
|
|
Largest core mixing into a valence orbital is 1.41D-04
|
|
Range of M.O.s used for correlation: 7 78
|
|
NBasis= 78 NAE= 13 NBE= 13 NFC= 6 NFV= 0
|
|
NROrb= 72 NOA= 7 NOB= 7 NVA= 65 NVB= 65
|
|
Singles contribution to E2= -0.4377338919D-15
|
|
Leave Link 801 at Wed Mar 27 03:48:38 2019, MaxMem= 33554432 cpu: 0.8
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
|
Semi-Direct transformation.
|
|
ModeAB= 2 MOrb= 7 LenV= 33197955
|
|
LASXX= 611483 LTotXX= 611483 LenRXX= 611483
|
|
LTotAB= 646164 MaxLAS= 2018520 LenRXY= 2018520
|
|
NonZer= 2114784 LenScr= 3670016 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 6300019
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=1 Pass 1: I= 1 to 7.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
ModeAB= 2 MOrb= 7 LenV= 33197955
|
|
LASXX= 611483 LTotXX= 611483 LenRXX= 2018520
|
|
LTotAB= 526999 MaxLAS= 2018520 LenRXY= 526999
|
|
NonZer= 2114784 LenScr= 3670016 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 6215535
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=2 Pass 1: I= 1 to 7.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
Spin components of T(2) and E(2):
|
|
alpha-alpha T2 = 0.1662862709D-01 E2= -0.5436404540D-01
|
|
alpha-beta T2 = 0.9633151378D-01 E2= -0.3300015302D+00
|
|
beta-beta T2 = 0.1662862709D-01 E2= -0.5436404540D-01
|
|
ANorm= 0.1062821136D+01
|
|
E2 = -0.4387296210D+00 EUMP2 = -0.53535752327887D+03
|
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
|
E(PUHF)= -0.53491879366D+03 E(PMP2)= -0.53535752328D+03
|
|
Leave Link 804 at Wed Mar 27 03:48:42 2019, MaxMem= 33554432 cpu: 3.8
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
|
CIDS: MDV= 33554432.
|
|
Frozen-core window: NFC= 6 NFV= 0.
|
|
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
|
Using original routines for 1st iteration, S=T.
|
|
Using DD4UQ or CC4UQ for 2nd and later iterations.
|
|
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=7272007.
|
|
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= 3081 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)= 0.27286102D-01
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 1.0810482D-01 conv= 1.00D-05.
|
|
RLE energy= -0.4283081403
|
|
E3= -0.16611048D-01 EROMP3= -0.53537413433D+03
|
|
E4(SDQ)= -0.36150311D-02 ROMP4(SDQ)= -0.53537774936D+03
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.42805457 E(Corr)= -535.34684823
|
|
NORM(A)= 0.10590638D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 4.8636596D-01 conv= 1.00D-05.
|
|
RLE energy= -0.4324591869
|
|
DE(Corr)= -0.44443977 E(CORR)= -535.36323343 Delta=-1.64D-02
|
|
NORM(A)= 0.10603504D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 3.7757213D-01 conv= 1.00D-05.
|
|
RLE energy= -0.4447943630
|
|
DE(Corr)= -0.44734334 E(CORR)= -535.36613700 Delta=-2.90D-03
|
|
NORM(A)= 0.10652366D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 2.2125784D-01 conv= 1.00D-05.
|
|
RLE energy= -0.4584620372
|
|
DE(Corr)= -0.45161164 E(CORR)= -535.37040529 Delta=-4.27D-03
|
|
NORM(A)= 0.10727781D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 2.0805278D-02 conv= 1.00D-05.
|
|
RLE energy= -0.4567511745
|
|
DE(Corr)= -0.45812223 E(CORR)= -535.37691589 Delta=-6.51D-03
|
|
NORM(A)= 0.10719386D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 1.7700356D-02 conv= 1.00D-05.
|
|
RLE energy= -0.4577873305
|
|
DE(Corr)= -0.45729702 E(CORR)= -535.37609068 Delta= 8.25D-04
|
|
NORM(A)= 0.10726021D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 1.7766330D-03 conv= 1.00D-05.
|
|
RLE energy= -0.4577783682
|
|
DE(Corr)= -0.45778343 E(CORR)= -535.37657708 Delta=-4.86D-04
|
|
NORM(A)= 0.10726140D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 6.2853774D-04 conv= 1.00D-05.
|
|
RLE energy= -0.4577827028
|
|
DE(Corr)= -0.45778427 E(CORR)= -535.37657793 Delta=-8.47D-07
|
|
NORM(A)= 0.10726158D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 3.2156888D-04 conv= 1.00D-05.
|
|
RLE energy= -0.4577815020
|
|
DE(Corr)= -0.45778032 E(CORR)= -535.37657397 Delta= 3.96D-06
|
|
NORM(A)= 0.10726169D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 1.4954487D-04 conv= 1.00D-05.
|
|
RLE energy= -0.4577821021
|
|
DE(Corr)= -0.45778137 E(CORR)= -535.37657503 Delta=-1.05D-06
|
|
NORM(A)= 0.10726176D+01
|
|
Iteration Nr. 11
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 7.4716724D-05 conv= 1.00D-05.
|
|
RLE energy= -0.4577818107
|
|
DE(Corr)= -0.45778157 E(CORR)= -535.37657523 Delta=-2.01D-07
|
|
NORM(A)= 0.10726180D+01
|
|
Iteration Nr. 12
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 3.2636490D-05 conv= 1.00D-05.
|
|
RLE energy= -0.4577821059
|
|
DE(Corr)= -0.45778201 E(CORR)= -535.37657567 Delta=-4.36D-07
|
|
NORM(A)= 0.10726182D+01
|
|
Iteration Nr. 13
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 1.5050246D-05 conv= 1.00D-05.
|
|
RLE energy= -0.4577819779
|
|
DE(Corr)= -0.45778193 E(CORR)= -535.37657558 Delta= 8.19D-08
|
|
NORM(A)= 0.10726182D+01
|
|
Iteration Nr. 14
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 5.5857681D-06 conv= 1.00D-05.
|
|
RLE energy= -0.4577819864
|
|
DE(Corr)= -0.45778199 E(CORR)= -535.37657565 Delta=-6.45D-08
|
|
NORM(A)= 0.10726182D+01
|
|
CI/CC converged in 14 iterations to DelEn=-6.45D-08 Conv= 1.00D-07 ErrA1= 5.59D-06 Conv= 1.00D-05
|
|
Largest amplitude= 6.56D-02
|
|
Time for triples= 39.57 seconds.
|
|
T4(CCSD)= -0.18550093D-01
|
|
T5(CCSD)= 0.45699164D-03
|
|
CCSD(T)= -0.53539466875D+03
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Wed Mar 27 03:51:36 2019, MaxMem= 33554432 cpu: 58.3
|
|
(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') (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 -- -104.88890 -20.64068 -10.60881 -8.07594 -8.07290
|
|
Alpha occ. eigenvalues -- -8.07275 -1.40520 -1.06035 -0.71568 -0.60895
|
|
Alpha occ. eigenvalues -- -0.59749 -0.46795 -0.44443
|
|
Alpha virt. eigenvalues -- 0.09096 0.16731 0.47105 0.48545 0.48753
|
|
Alpha virt. eigenvalues -- 0.54518 0.57898 0.62142 0.63097 0.64231
|
|
Alpha virt. eigenvalues -- 0.65751 0.74567 0.81768 0.85857 0.91314
|
|
Alpha virt. eigenvalues -- 1.00554 1.10025 1.32332 1.52226 1.76380
|
|
Alpha virt. eigenvalues -- 1.90807 1.98376 2.12175 2.14113 2.22382
|
|
Alpha virt. eigenvalues -- 2.23252 2.24344 2.27550 2.29821 2.39154
|
|
Alpha virt. eigenvalues -- 2.39540 2.41424 2.44640 2.54038 2.54609
|
|
Alpha virt. eigenvalues -- 2.57199 2.77311 2.78702 2.90112 3.17338
|
|
Alpha virt. eigenvalues -- 3.50995 3.55235 3.76263 3.99316 4.01730
|
|
Alpha virt. eigenvalues -- 4.08056 4.30273 4.45441 4.57023 4.80863
|
|
Alpha virt. eigenvalues -- 4.98937 5.31392 5.65824 5.78905 5.81907
|
|
Alpha virt. eigenvalues -- 6.00904 6.84068 6.89006 6.93209 6.97600
|
|
Alpha virt. eigenvalues -- 7.05451 7.11073 7.35710 7.70685 11.29350
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
O O O O O
|
|
Eigenvalues -- -104.88890 -20.64068 -10.60881 -8.07594 -8.07290
|
|
1 1 O 1S 0.00000 0.97702 -0.00004 -0.00013 0.00002
|
|
2 2S 0.00000 -0.00822 0.00009 -0.00014 0.00013
|
|
3 3S 0.00000 0.04319 -0.00011 -0.00013 -0.00002
|
|
4 4S -0.00005 0.00209 0.00139 0.00323 0.00029
|
|
5 5PX 0.00000 -0.00157 0.00002 0.00004 0.00002
|
|
6 5PY 0.00000 -0.00125 -0.00003 -0.00007 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 0.00124 -0.00009 -0.00018 -0.00005
|
|
9 6PY 0.00002 0.00083 -0.00057 -0.00083 0.00002
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PX 0.00001 0.00002 -0.00035 -0.00071 -0.00005
|
|
12 7PY 0.00002 -0.00048 -0.00053 -0.00168 -0.00020
|
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00006 0.00000 0.00001 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 0.00013 -0.00005 -0.00009 0.00001
|
|
18 8D-2 0.00000 -0.00001 0.00000 0.00000 -0.00001
|
|
19 9D 0 0.00001 0.00042 -0.00026 -0.00052 -0.00004
|
|
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 -0.00013 -0.00021 -0.00035 0.00000
|
|
23 9D-2 0.00000 0.00015 0.00000 -0.00004 -0.00010
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 10F+1 0.00000 -0.00006 0.00001 0.00003 -0.00001
|
|
26 10F-1 0.00000 -0.00001 0.00002 -0.00004 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00007 -0.00002 -0.00004 -0.00005
|
|
30 10F-3 0.00000 -0.00003 0.00002 -0.00001 -0.00002
|
|
31 2 H 1S 0.00000 0.00054 -0.00004 -0.00008 0.00006
|
|
32 2S 0.00002 0.00091 -0.00051 -0.00117 -0.00035
|
|
33 3S 0.00001 -0.00025 -0.00014 0.00005 0.00017
|
|
34 4PX 0.00000 0.00030 -0.00003 -0.00008 -0.00001
|
|
35 4PY 0.00000 -0.00013 0.00003 0.00009 -0.00004
|
|
36 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 5PX 0.00001 0.00055 -0.00016 -0.00021 -0.00022
|
|
38 5PY -0.00001 -0.00009 0.00008 0.00011 0.00018
|
|
39 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 6D 0 0.00000 0.00002 -0.00002 -0.00008 0.00007
|
|
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 6D+2 0.00000 -0.00009 -0.00002 -0.00006 0.00001
|
|
44 6D-2 0.00000 -0.00005 0.00000 -0.00002 0.00008
|
|
45 3 Cl 1S 0.99953 0.00001 -0.28120 0.00174 -0.00005
|
|
46 2S 0.00193 0.00022 0.97907 -0.00723 0.00021
|
|
47 3S 0.00014 0.00042 -0.00703 -0.00017 0.00003
|
|
48 4S -0.00039 -0.00038 0.07910 0.00157 -0.00004
|
|
49 5S -0.00003 -0.00035 0.00149 -0.00208 -0.00022
|
|
50 6PX 0.00000 0.00000 -0.00021 -0.01335 0.97362
|
|
51 6PY 0.00008 0.00001 0.00537 0.97168 0.01340
|
|
52 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 7PX 0.00000 0.00003 0.00004 0.00013 -0.00488
|
|
54 7PY 0.00006 0.00057 -0.00123 -0.00802 -0.00013
|
|
55 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 8PX 0.00000 -0.00001 -0.00007 -0.00087 0.05666
|
|
57 8PY -0.00006 -0.00024 0.00169 0.06141 0.00077
|
|
58 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 9PX 0.00000 -0.00003 -0.00001 0.00003 0.00152
|
|
60 9PY -0.00001 -0.00030 -0.00013 0.00113 -0.00010
|
|
61 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 10D 0 -0.00001 -0.00002 -0.00048 -0.00052 0.00001
|
|
63 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 10D+2 -0.00001 -0.00003 -0.00081 -0.00091 -0.00005
|
|
66 10D-2 0.00000 0.00000 -0.00003 -0.00006 0.00082
|
|
67 11D 0 -0.00001 -0.00018 0.00053 0.00074 0.00002
|
|
68 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 11D+2 -0.00002 -0.00030 0.00094 0.00134 0.00007
|
|
71 11D-2 0.00000 0.00000 0.00004 0.00009 -0.00046
|
|
72 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 12F+1 0.00000 0.00000 0.00000 0.00000 -0.00004
|
|
74 12F-1 0.00000 -0.00020 0.00006 0.00004 0.00000
|
|
75 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 12F+3 0.00000 0.00001 0.00000 0.00000 -0.00013
|
|
78 12F-3 -0.00001 -0.00026 0.00010 0.00008 0.00000
|
|
6 7 8 9 10
|
|
O O O O O
|
|
Eigenvalues -- -8.07275 -1.40520 -1.06035 -0.71568 -0.60895
|
|
1 1 O 1S 0.00000 -0.19008 0.07455 -0.04593 0.00000
|
|
2 2S 0.00000 0.46938 -0.18319 0.12784 0.00000
|
|
3 3S 0.00000 0.12689 -0.05411 0.03629 0.00000
|
|
4 4S 0.00000 0.26906 -0.14538 0.21661 0.00000
|
|
5 5PX 0.00000 -0.03410 0.03606 0.26847 0.00000
|
|
6 5PY 0.00000 -0.01906 -0.07357 -0.06757 0.00000
|
|
7 5PZ 0.00001 0.00000 0.00000 0.00000 0.30612
|
|
8 6PX 0.00000 -0.04621 0.04792 0.32763 0.00000
|
|
9 6PY 0.00000 -0.03892 -0.09626 -0.09230 0.00000
|
|
10 6PZ 0.00015 0.00000 0.00000 0.00000 0.39055
|
|
11 7PX 0.00000 -0.00856 0.01138 0.16884 0.00000
|
|
12 7PY 0.00000 -0.01027 -0.03537 -0.03917 0.00000
|
|
13 7PZ -0.00001 0.00000 0.00000 0.00000 0.28150
|
|
14 8D 0 0.00000 -0.00281 -0.00031 0.00372 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00371
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 -0.00306
|
|
17 8D+2 0.00000 0.00117 -0.00535 -0.00942 0.00000
|
|
18 8D-2 0.00000 -0.00088 0.00147 0.00072 0.00000
|
|
19 9D 0 0.00000 -0.00829 -0.00270 0.00352 0.00000
|
|
20 9D+1 -0.00003 0.00000 0.00000 0.00000 -0.01208
|
|
21 9D-1 -0.00016 0.00000 0.00000 0.00000 -0.01839
|
|
22 9D+2 0.00000 -0.00336 -0.01426 -0.02183 0.00000
|
|
23 9D-2 0.00000 0.00027 0.00350 -0.00958 0.00000
|
|
24 10F 0 -0.00003 0.00000 0.00000 0.00000 -0.00503
|
|
25 10F+1 0.00000 0.00113 -0.00089 -0.00319 0.00000
|
|
26 10F-1 0.00000 0.00175 0.00169 0.00170 0.00000
|
|
27 10F+2 -0.00003 0.00000 0.00000 0.00000 -0.00233
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 -0.00055
|
|
29 10F+3 0.00000 -0.00060 0.00047 -0.00139 0.00000
|
|
30 10F-3 0.00000 0.00269 0.00068 0.00088 0.00000
|
|
31 2 H 1S 0.00000 0.08412 -0.05878 -0.14441 0.00000
|
|
32 2S 0.00000 0.07455 -0.06391 -0.25161 0.00000
|
|
33 3S 0.00000 0.00174 -0.00991 -0.04759 0.00000
|
|
34 4PX 0.00000 0.01289 -0.00774 -0.01427 0.00000
|
|
35 4PY 0.00000 -0.00378 -0.00019 0.00225 0.00000
|
|
36 4PZ 0.00000 0.00000 0.00000 0.00000 0.00825
|
|
37 5PX 0.00000 0.01380 -0.00907 -0.03624 0.00000
|
|
38 5PY 0.00000 -0.00461 -0.00157 0.01205 0.00000
|
|
39 5PZ -0.00005 0.00000 0.00000 0.00000 0.02635
|
|
40 6D 0 0.00000 -0.00145 0.00088 0.00433 0.00000
|
|
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00458
|
|
42 6D-1 0.00001 0.00000 0.00000 0.00000 -0.00116
|
|
43 6D+2 0.00000 0.00244 -0.00212 -0.00477 0.00000
|
|
44 6D-2 0.00000 -0.00146 -0.00019 0.00145 0.00000
|
|
45 3 Cl 1S 0.00000 0.02719 0.07759 -0.01270 0.00000
|
|
46 2S 0.00000 -0.09600 -0.28574 0.05022 0.00000
|
|
47 3S 0.00000 0.19626 0.56926 -0.09308 0.00000
|
|
48 4S 0.00000 0.01555 0.06793 -0.01630 0.00000
|
|
49 5S 0.00000 0.08635 0.36149 -0.09678 0.00000
|
|
50 6PX 0.00000 0.00217 -0.00145 -0.06044 0.00000
|
|
51 6PY 0.00000 -0.04113 0.00854 -0.06865 0.00000
|
|
52 6PZ 0.97375 0.00000 0.00000 0.00000 -0.12721
|
|
53 7PX 0.00000 -0.00470 0.00198 0.12697 0.00000
|
|
54 7PY 0.00000 0.07607 -0.01230 0.13832 0.00000
|
|
55 7PZ -0.00485 0.00000 0.00000 0.00000 0.26704
|
|
56 8PX 0.00000 -0.00156 0.00181 0.05722 0.00000
|
|
57 8PY 0.00000 0.03197 -0.01037 0.06306 0.00000
|
|
58 8PZ 0.05658 0.00000 0.00000 0.00000 0.12407
|
|
59 9PX 0.00000 -0.00138 -0.00257 0.05400 0.00000
|
|
60 9PY 0.00000 0.00596 -0.00749 0.04638 0.00000
|
|
61 9PZ 0.00151 0.00000 0.00000 0.00000 0.13552
|
|
62 10D 0 0.00000 -0.00991 0.00009 -0.00912 0.00000
|
|
63 10D+1 -0.00003 0.00000 0.00000 0.00000 -0.00011
|
|
64 10D-1 0.00081 0.00000 0.00000 0.00000 0.01793
|
|
65 10D+2 0.00000 -0.01666 0.00012 -0.01729 0.00000
|
|
66 10D-2 0.00000 -0.00126 0.00106 0.01364 0.00000
|
|
67 11D 0 0.00000 -0.01033 -0.00052 -0.00981 0.00000
|
|
68 11D+1 0.00001 0.00000 0.00000 0.00000 -0.00370
|
|
69 11D-1 -0.00044 0.00000 0.00000 0.00000 0.02636
|
|
70 11D+2 0.00000 -0.01711 0.00191 -0.02143 0.00000
|
|
71 11D-2 0.00000 -0.00238 -0.00063 0.01994 0.00000
|
|
72 12F 0 -0.00009 0.00000 0.00000 0.00000 -0.00894
|
|
73 12F+1 0.00000 0.00029 -0.00006 -0.00256 0.00000
|
|
74 12F-1 0.00000 -0.00656 -0.00177 -0.00450 0.00000
|
|
75 12F+2 -0.00011 0.00000 0.00000 0.00000 -0.01088
|
|
76 12F-2 -0.00001 0.00000 0.00000 0.00000 -0.00100
|
|
77 12F+3 0.00000 0.00095 -0.00039 -0.00918 0.00000
|
|
78 12F-3 0.00000 -0.00819 -0.00137 -0.00695 0.00000
|
|
11 12 13 14 15
|
|
O O O V V
|
|
Eigenvalues -- -0.59749 -0.46795 -0.44443 0.09096 0.16731
|
|
1 1 O 1S 0.04069 0.02226 0.00000 -0.07180 0.01342
|
|
2 2S -0.10522 -0.05805 0.00000 0.13381 -0.01343
|
|
3 3S -0.03646 -0.01945 0.00000 0.04663 -0.00952
|
|
4 4S -0.12639 -0.07807 0.00000 0.91404 -0.52487
|
|
5 5PX -0.10018 -0.11342 0.00000 -0.05207 0.08705
|
|
6 5PY -0.22824 -0.04010 0.00000 -0.16595 -0.15311
|
|
7 5PZ 0.00000 0.00000 -0.20480 0.00000 0.00000
|
|
8 6PX -0.12315 -0.14143 0.00000 -0.10885 0.15404
|
|
9 6PY -0.30289 -0.05114 0.00000 -0.20872 -0.18338
|
|
10 6PZ 0.00000 0.00000 -0.25472 0.00000 0.00000
|
|
11 7PX -0.09923 -0.12763 0.00000 -0.24418 0.49745
|
|
12 7PY -0.20938 -0.05490 0.00000 -0.32500 -0.60815
|
|
13 7PZ 0.00000 0.00000 -0.23783 0.00000 0.00000
|
|
14 8D 0 -0.00350 -0.00213 0.00000 0.00118 0.00126
|
|
15 8D+1 0.00000 0.00000 0.00252 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 -0.00113 0.00000 0.00000
|
|
17 8D+2 -0.00384 0.00227 0.00000 0.00170 0.00562
|
|
18 8D-2 0.00382 -0.00236 0.00000 0.00301 -0.00054
|
|
19 9D 0 -0.01358 -0.00823 0.00000 -0.01486 0.01287
|
|
20 9D+1 0.00000 0.00000 0.00821 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 -0.00091 0.00000 0.00000
|
|
22 9D+2 -0.01595 0.00566 0.00000 0.01640 -0.04678
|
|
23 9D-2 0.01705 -0.00535 0.00000 0.00055 0.01620
|
|
24 10F 0 0.00000 0.00000 0.00193 0.00000 0.00000
|
|
25 10F+1 0.00081 0.00100 0.00000 0.00200 -0.00307
|
|
26 10F-1 0.00412 0.00053 0.00000 0.00204 0.00285
|
|
27 10F+2 0.00000 0.00000 -0.00042 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00078 0.00000 0.00000
|
|
29 10F+3 0.00090 -0.00179 0.00000 -0.00223 0.00021
|
|
30 10F-3 0.00242 0.00101 0.00000 0.00265 -0.00095
|
|
31 2 H 1S 0.00409 0.05616 0.00000 -0.02826 0.03423
|
|
32 2S 0.01570 0.07773 0.00000 -0.16110 0.21704
|
|
33 3S -0.02768 0.02085 0.00000 -0.71915 1.61429
|
|
34 4PX -0.00065 0.00441 0.00000 0.00524 -0.01348
|
|
35 4PY -0.00732 -0.00189 0.00000 -0.00546 0.00016
|
|
36 4PZ 0.00000 0.00000 -0.00558 0.00000 0.00000
|
|
37 5PX -0.00381 -0.00297 0.00000 -0.11189 0.17418
|
|
38 5PY -0.01985 0.00330 0.00000 0.00343 -0.04627
|
|
39 5PZ 0.00000 0.00000 -0.01696 0.00000 0.00000
|
|
40 6D 0 -0.00068 0.00004 0.00000 0.00762 -0.00821
|
|
41 6D+1 0.00000 0.00000 -0.00282 0.00000 0.00000
|
|
42 6D-1 0.00000 0.00000 -0.00004 0.00000 0.00000
|
|
43 6D+2 -0.00191 0.00115 0.00000 -0.00982 0.01231
|
|
44 6D-2 -0.00290 -0.00060 0.00000 0.00250 -0.00804
|
|
45 3 Cl 1S -0.01423 0.00042 0.00000 -0.01461 -0.01806
|
|
46 2S 0.06253 0.00358 0.00000 0.05276 0.08647
|
|
47 3S -0.09747 0.01229 0.00000 -0.11906 -0.11251
|
|
48 4S -0.02592 -0.00087 0.00000 -0.01059 -0.01969
|
|
49 5S -0.14890 -0.03629 0.00000 -0.21691 -0.59403
|
|
50 6PX 0.05816 -0.24912 0.00000 0.00257 -0.01273
|
|
51 6PY -0.15839 -0.02328 0.00000 0.14834 0.08089
|
|
52 6PZ 0.00000 0.00000 -0.23105 0.00000 0.00000
|
|
53 7PX -0.12164 0.53803 0.00000 0.00148 0.02972
|
|
54 7PY 0.33889 0.04791 0.00000 -0.32551 -0.13520
|
|
55 7PZ 0.00000 0.00000 0.50090 0.00000 0.00000
|
|
56 8PX -0.05694 0.25119 0.00000 -0.00388 0.01278
|
|
57 8PY 0.14635 0.02316 0.00000 -0.14882 -0.08750
|
|
58 8PZ 0.00000 0.00000 0.23475 0.00000 0.00000
|
|
59 9PX -0.06929 0.34364 0.00000 -0.02630 0.05129
|
|
60 9PY 0.12585 0.01033 0.00000 -0.57255 -0.76713
|
|
61 9PZ 0.00000 0.00000 0.32796 0.00000 0.00000
|
|
62 10D 0 -0.01803 -0.00207 0.00000 -0.02709 -0.02908
|
|
63 10D+1 0.00000 0.00000 -0.00017 0.00000 0.00000
|
|
64 10D-1 0.00000 0.00000 -0.01190 0.00000 0.00000
|
|
65 10D+2 -0.03100 -0.00361 0.00000 -0.05300 -0.03764
|
|
66 10D-2 -0.00751 -0.00483 0.00000 -0.00139 0.00172
|
|
67 11D 0 -0.02546 0.00129 0.00000 -0.03057 0.00228
|
|
68 11D+1 0.00000 0.00000 -0.00271 0.00000 0.00000
|
|
69 11D-1 0.00000 0.00000 -0.02057 0.00000 0.00000
|
|
70 11D+2 -0.03840 -0.00282 0.00000 -0.05609 0.01124
|
|
71 11D-2 -0.01493 -0.00671 0.00000 -0.00565 0.00982
|
|
72 12F 0 0.00000 0.00000 -0.00013 0.00000 0.00000
|
|
73 12F+1 0.00172 -0.00142 0.00000 0.00053 -0.00092
|
|
74 12F-1 -0.00984 -0.00075 0.00000 -0.00117 0.00364
|
|
75 12F+2 0.00000 0.00000 0.00063 0.00000 0.00000
|
|
76 12F-2 0.00000 0.00000 -0.00044 0.00000 0.00000
|
|
77 12F+3 0.00582 -0.00336 0.00000 0.00147 -0.00254
|
|
78 12F-3 -0.01109 -0.00152 0.00000 -0.00146 0.00317
|
|
16 17 18 19 20
|
|
V V V V V
|
|
Eigenvalues -- 0.47105 0.48545 0.48753 0.54518 0.57898
|
|
1 1 O 1S 0.01397 0.00615 0.00000 0.02443 -0.01685
|
|
2 2S 0.06862 0.00398 0.00000 -0.14521 0.04828
|
|
3 3S 0.02107 0.00261 0.00000 -0.01698 0.03461
|
|
4 4S -1.15162 -0.49512 0.00000 -0.46264 -1.37753
|
|
5 5PX 0.03428 -0.02642 0.00000 0.06268 -0.10217
|
|
6 5PY -0.09218 -0.04573 0.00000 0.03427 0.01529
|
|
7 5PZ 0.00000 0.00000 -0.02523 0.00000 0.00000
|
|
8 6PX 0.12724 -0.00081 0.00000 0.17712 0.01808
|
|
9 6PY -0.13355 -0.09470 0.00000 0.06387 0.03135
|
|
10 6PZ 0.00000 0.00000 -0.05311 0.00000 0.00000
|
|
11 7PX 0.52059 -0.06364 0.00000 0.90185 0.92799
|
|
12 7PY 0.20496 0.29516 0.00000 -0.32979 0.12561
|
|
13 7PZ 0.00000 0.00000 -0.12569 0.00000 0.00000
|
|
14 8D 0 -0.00515 -0.00126 0.00000 -0.00995 -0.00602
|
|
15 8D+1 0.00000 0.00000 -0.00121 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 -0.00168 0.00000 0.00000
|
|
17 8D+2 0.00941 -0.00343 0.00000 0.01554 0.00828
|
|
18 8D-2 -0.00070 0.00333 0.00000 -0.00757 0.01170
|
|
19 9D 0 0.06713 0.03329 0.00000 0.02076 0.12550
|
|
20 9D+1 0.00000 0.00000 0.00623 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.03372 0.00000 0.00000
|
|
22 9D+2 0.00260 0.01737 0.00000 -0.07466 -0.08320
|
|
23 9D-2 0.01466 0.02353 0.00000 0.00429 0.03468
|
|
24 10F 0 0.00000 0.00000 0.00229 0.00000 0.00000
|
|
25 10F+1 -0.00843 -0.00013 0.00000 -0.01041 -0.00863
|
|
26 10F-1 0.00138 -0.00253 0.00000 0.00224 -0.00433
|
|
27 10F+2 0.00000 0.00000 0.00136 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00040 0.00000 0.00000
|
|
29 10F+3 0.00599 0.00445 0.00000 0.00923 0.01279
|
|
30 10F-3 -0.00909 -0.00010 0.00000 -0.00779 -0.00717
|
|
31 2 H 1S 0.05521 -0.02387 0.00000 0.09178 -0.07028
|
|
32 2S 1.04390 -0.04845 0.00000 1.87116 0.80922
|
|
33 3S -0.61110 0.29161 0.00000 -0.65185 0.23253
|
|
34 4PX 0.03318 -0.00127 0.00000 0.04622 0.02082
|
|
35 4PY -0.01266 0.01173 0.00000 -0.00533 0.01888
|
|
36 4PZ 0.00000 0.00000 -0.00547 0.00000 0.00000
|
|
37 5PX 0.04981 0.10623 0.00000 0.05779 0.61580
|
|
38 5PY -0.07471 -0.15101 0.00000 -0.05244 -0.53020
|
|
39 5PZ 0.00000 0.00000 0.06539 0.00000 0.00000
|
|
40 6D 0 -0.00710 -0.00946 0.00000 -0.02106 -0.03023
|
|
41 6D+1 0.00000 0.00000 0.00081 0.00000 0.00000
|
|
42 6D-1 0.00000 0.00000 0.00017 0.00000 0.00000
|
|
43 6D+2 0.02415 0.00156 0.00000 0.01839 0.03464
|
|
44 6D-2 -0.01073 -0.01121 0.00000 -0.01497 -0.03545
|
|
45 3 Cl 1S 0.00354 -0.00728 0.00000 -0.01911 -0.06121
|
|
46 2S -0.02795 -0.00758 0.00000 -0.03952 -0.10734
|
|
47 3S -0.00159 -0.12833 0.00000 -0.35705 -1.12326
|
|
48 4S -0.01750 -0.02167 0.00000 0.00521 -0.03429
|
|
49 5S 0.45107 0.31712 0.00000 0.36121 1.42099
|
|
50 6PX -0.01851 0.11848 0.00000 0.04153 -0.03986
|
|
51 6PY 0.14512 0.04999 0.00000 -0.06497 0.01806
|
|
52 6PZ 0.00000 0.00000 0.13150 0.00000 0.00000
|
|
53 7PX 0.17581 -1.05032 0.00000 -0.33040 0.19380
|
|
54 7PY -0.91912 -0.19036 0.00000 0.44906 0.08860
|
|
55 7PZ 0.00000 0.00000 -1.11433 0.00000 0.00000
|
|
56 8PX 0.00279 -0.02741 0.00000 -0.01571 0.03725
|
|
57 8PY -0.09078 -0.05005 0.00000 0.03460 -0.04753
|
|
58 8PZ 0.00000 0.00000 -0.03802 0.00000 0.00000
|
|
59 9PX -0.36590 1.36954 0.00000 0.19489 -0.33726
|
|
60 9PY 1.59113 0.44328 0.00000 -0.59996 0.19598
|
|
61 9PZ 0.00000 0.00000 1.41063 0.00000 0.00000
|
|
62 10D 0 0.01530 0.00245 0.00000 -0.03193 0.00415
|
|
63 10D+1 0.00000 0.00000 -0.00137 0.00000 0.00000
|
|
64 10D-1 0.00000 0.00000 -0.03371 0.00000 0.00000
|
|
65 10D+2 0.04489 0.01324 0.00000 0.03125 0.08486
|
|
66 10D-2 0.03337 -0.04792 0.00000 0.06344 -0.03750
|
|
67 11D 0 -0.13976 -0.04923 0.00000 -0.16590 -0.05690
|
|
68 11D+1 0.00000 0.00000 -0.01944 0.00000 0.00000
|
|
69 11D-1 0.00000 0.00000 -0.10857 0.00000 0.00000
|
|
70 11D+2 -0.10423 -0.08838 0.00000 0.24901 0.23589
|
|
71 11D-2 0.04767 -0.15213 0.00000 0.14949 -0.25291
|
|
72 12F 0 0.00000 0.00000 0.00432 0.00000 0.00000
|
|
73 12F+1 0.00114 0.00208 0.00000 0.00368 0.00482
|
|
74 12F-1 -0.01628 -0.00791 0.00000 -0.00003 -0.00493
|
|
75 12F+2 0.00000 0.00000 0.00576 0.00000 0.00000
|
|
76 12F-2 0.00000 0.00000 -0.00050 0.00000 0.00000
|
|
77 12F+3 0.00074 0.00823 0.00000 0.00439 0.01848
|
|
78 12F-3 -0.01297 -0.01107 0.00000 0.02178 -0.00397
|
|
21 22 23 24 25
|
|
V V V V V
|
|
Eigenvalues -- 0.62142 0.63097 0.64231 0.65751 0.74567
|
|
1 1 O 1S 0.00136 0.00000 -0.00594 0.00000 0.05730
|
|
2 2S 0.01958 0.00000 -0.01747 0.00000 -0.22117
|
|
3 3S -0.00801 0.00000 -0.01592 0.00000 -0.03428
|
|
4 4S 0.91731 0.00000 1.52440 0.00000 -1.58726
|
|
5 5PX 0.15172 0.00000 0.15959 0.00000 -0.04104
|
|
6 5PY 0.04223 0.00000 0.02022 0.00000 -0.03849
|
|
7 5PZ 0.00000 0.01883 0.00000 -0.15733 0.00000
|
|
8 6PX 0.17623 0.00000 0.09356 0.00000 -0.04537
|
|
9 6PY 0.11664 0.00000 0.20049 0.00000 -0.27368
|
|
10 6PZ 0.00000 0.04526 0.00000 -0.35777 0.00000
|
|
11 7PX -0.56215 0.00000 -0.91346 0.00000 1.52804
|
|
12 7PY 0.06495 0.00000 -0.47656 0.00000 1.31080
|
|
13 7PZ 0.00000 0.10556 0.00000 0.32137 0.00000
|
|
14 8D 0 0.00567 0.00000 0.01020 0.00000 -0.02263
|
|
15 8D+1 0.00000 0.00497 0.00000 0.00490 0.00000
|
|
16 8D-1 0.00000 -0.00091 0.00000 -0.00504 0.00000
|
|
17 8D+2 -0.00077 0.00000 0.00494 0.00000 -0.00269
|
|
18 8D-2 0.01076 0.00000 -0.00103 0.00000 0.01257
|
|
19 9D 0 -0.08672 0.00000 -0.07299 0.00000 0.09687
|
|
20 9D+1 0.00000 0.01708 0.00000 -0.00861 0.00000
|
|
21 9D-1 0.00000 0.00781 0.00000 -0.06025 0.00000
|
|
22 9D+2 0.02793 0.00000 0.10579 0.00000 -0.06007
|
|
23 9D-2 -0.02564 0.00000 -0.03072 0.00000 0.01637
|
|
24 10F 0 0.00000 -0.00263 0.00000 -0.00109 0.00000
|
|
25 10F+1 0.00196 0.00000 0.00668 0.00000 -0.00814
|
|
26 10F-1 0.00165 0.00000 -0.00003 0.00000 -0.00889
|
|
27 10F+2 0.00000 0.00275 0.00000 0.00147 0.00000
|
|
28 10F-2 0.00000 -0.00478 0.00000 -0.00013 0.00000
|
|
29 10F+3 0.00039 0.00000 -0.01026 0.00000 0.01499
|
|
30 10F-3 0.00718 0.00000 0.00638 0.00000 -0.00464
|
|
31 2 H 1S -0.00297 0.00000 0.06046 0.00000 0.00739
|
|
32 2S -0.41520 0.00000 -0.70433 0.00000 1.78004
|
|
33 3S -0.38115 0.00000 -0.62915 0.00000 -0.44883
|
|
34 4PX 0.00505 0.00000 -0.00885 0.00000 0.02140
|
|
35 4PY 0.02007 0.00000 0.00441 0.00000 0.01790
|
|
36 4PZ 0.00000 0.02499 0.00000 -0.00204 0.00000
|
|
37 5PX -0.53018 0.00000 -0.73391 0.00000 0.31721
|
|
38 5PY -0.17474 0.00000 0.16303 0.00000 -0.50028
|
|
39 5PZ 0.00000 -0.26508 0.00000 -0.06914 0.00000
|
|
40 6D 0 0.01073 0.00000 0.03535 0.00000 -0.02911
|
|
41 6D+1 0.00000 -0.00726 0.00000 -0.01158 0.00000
|
|
42 6D-1 0.00000 0.01043 0.00000 -0.00600 0.00000
|
|
43 6D+2 -0.03453 0.00000 -0.03911 0.00000 0.00472
|
|
44 6D-2 0.00370 0.00000 0.03024 0.00000 -0.04016
|
|
45 3 Cl 1S 0.02676 0.00000 -0.02816 0.00000 0.00267
|
|
46 2S 0.05333 0.00000 -0.06087 0.00000 -0.01665
|
|
47 3S 0.50333 0.00000 -0.52954 0.00000 -0.00373
|
|
48 4S 0.01458 0.00000 0.02312 0.00000 -0.05597
|
|
49 5S -0.60618 0.00000 0.24854 0.00000 0.98340
|
|
50 6PX -0.01982 0.00000 0.00491 0.00000 -0.02211
|
|
51 6PY -0.01070 0.00000 -0.00596 0.00000 -0.01132
|
|
52 6PZ 0.00000 0.00325 0.00000 0.01846 0.00000
|
|
53 7PX 0.11809 0.00000 0.01291 0.00000 0.07240
|
|
54 7PY 0.02198 0.00000 -0.21265 0.00000 0.58003
|
|
55 7PZ 0.00000 -0.04330 0.00000 -0.15972 0.00000
|
|
56 8PX 0.01615 0.00000 -0.00988 0.00000 0.03179
|
|
57 8PY 0.01721 0.00000 0.03252 0.00000 -0.05836
|
|
58 8PZ 0.00000 0.00154 0.00000 -0.00646 0.00000
|
|
59 9PX -0.06896 0.00000 0.07092 0.00000 -0.40052
|
|
60 9PY -0.16505 0.00000 -0.11728 0.00000 0.30498
|
|
61 9PZ 0.00000 0.03903 0.00000 0.13817 0.00000
|
|
62 10D 0 -0.07886 0.00000 0.12325 0.00000 0.04032
|
|
63 10D+1 0.00000 0.15766 0.00000 0.00521 0.00000
|
|
64 10D-1 0.00000 -0.00296 0.00000 0.17437 0.00000
|
|
65 10D+2 0.01444 0.00000 -0.01676 0.00000 -0.07930
|
|
66 10D-2 -0.11872 0.00000 -0.04880 0.00000 -0.03930
|
|
67 11D 0 -0.37730 0.00000 0.65905 0.00000 0.02374
|
|
68 11D+1 0.00000 0.85741 0.00000 0.02465 0.00000
|
|
69 11D-1 0.00000 -0.04207 0.00000 0.74854 0.00000
|
|
70 11D+2 0.19754 0.00000 0.01833 0.00000 -0.68397
|
|
71 11D-2 -0.51918 0.00000 -0.17891 0.00000 -0.37869
|
|
72 12F 0 0.00000 0.00303 0.00000 0.00585 0.00000
|
|
73 12F+1 0.00209 0.00000 -0.00319 0.00000 0.01004
|
|
74 12F-1 0.00099 0.00000 0.01373 0.00000 -0.02675
|
|
75 12F+2 0.00000 -0.00110 0.00000 0.00776 0.00000
|
|
76 12F-2 0.00000 0.01307 0.00000 -0.00085 0.00000
|
|
77 12F+3 -0.00343 0.00000 -0.01408 0.00000 0.02928
|
|
78 12F-3 0.01857 0.00000 0.01624 0.00000 -0.01376
|
|
26 27 28 29 30
|
|
V V V V V
|
|
Eigenvalues -- 0.81768 0.85857 0.91314 1.00554 1.10025
|
|
1 1 O 1S 0.00000 0.03406 0.00000 -0.03420 -0.01499
|
|
2 2S 0.00000 -0.12380 0.00000 0.29510 0.11604
|
|
3 3S 0.00000 -0.05400 0.00000 0.08498 0.01145
|
|
4 4S 0.00000 1.67104 0.00000 -1.13624 1.46899
|
|
5 5PX 0.00000 0.10536 0.00000 -0.02891 0.00181
|
|
6 5PY 0.00000 -0.17571 0.00000 -0.17511 -0.06103
|
|
7 5PZ -0.18910 0.00000 -0.05752 0.00000 0.00000
|
|
8 6PX 0.00000 -0.09884 0.00000 0.13298 -0.17040
|
|
9 6PY 0.00000 -0.44094 0.00000 -0.52588 -0.14194
|
|
10 6PZ -0.64149 0.00000 -0.25596 0.00000 0.00000
|
|
11 7PX 0.00000 -1.90821 0.00000 1.20826 -0.75202
|
|
12 7PY 0.00000 1.88687 0.00000 -0.31778 0.68803
|
|
13 7PZ 0.92925 0.00000 1.29221 0.00000 0.00000
|
|
14 8D 0 0.00000 -0.00034 0.00000 -0.00225 0.00642
|
|
15 8D+1 -0.00461 0.00000 0.02447 0.00000 0.00000
|
|
16 8D-1 0.00906 0.00000 -0.00039 0.00000 0.00000
|
|
17 8D+2 0.00000 -0.03379 0.00000 0.00874 0.00591
|
|
18 8D-2 0.00000 0.00658 0.00000 -0.00625 0.02058
|
|
19 9D 0 0.00000 -0.07008 0.00000 0.02815 -0.07471
|
|
20 9D+1 -0.00960 0.00000 -0.01134 0.00000 0.00000
|
|
21 9D-1 0.06122 0.00000 0.06530 0.00000 0.00000
|
|
22 9D+2 0.00000 0.29066 0.00000 -0.11922 0.05284
|
|
23 9D-2 0.00000 -0.13371 0.00000 0.09915 -0.07432
|
|
24 10F 0 0.00215 0.00000 -0.00995 0.00000 0.00000
|
|
25 10F+1 0.00000 0.01839 0.00000 -0.01221 0.00599
|
|
26 10F-1 0.00000 -0.01243 0.00000 0.00598 -0.00300
|
|
27 10F+2 0.00112 0.00000 0.01240 0.00000 0.00000
|
|
28 10F-2 0.00026 0.00000 -0.00749 0.00000 0.00000
|
|
29 10F+3 0.00000 -0.01946 0.00000 0.01188 -0.00336
|
|
30 10F-3 0.00000 0.00743 0.00000 -0.01153 0.01539
|
|
31 2 H 1S 0.00000 0.01297 0.00000 0.01361 0.01860
|
|
32 2S 0.00000 -1.90697 0.00000 1.46850 -1.21044
|
|
33 3S 0.00000 -1.35946 0.00000 0.35130 0.12448
|
|
34 4PX 0.00000 -0.06524 0.00000 0.03474 0.00145
|
|
35 4PY 0.00000 0.00400 0.00000 -0.04638 0.06525
|
|
36 4PZ -0.04355 0.00000 0.07767 0.00000 0.00000
|
|
37 5PX 0.00000 -0.98192 0.00000 0.68844 -0.78509
|
|
38 5PY 0.00000 0.28382 0.00000 0.36647 -0.97485
|
|
39 5PZ 0.50656 0.00000 -1.16225 0.00000 0.00000
|
|
40 6D 0 0.00000 0.04444 0.00000 -0.04289 0.02793
|
|
41 6D+1 -0.00447 0.00000 -0.04092 0.00000 0.00000
|
|
42 6D-1 0.00954 0.00000 0.01800 0.00000 0.00000
|
|
43 6D+2 0.00000 -0.08431 0.00000 0.05742 -0.04500
|
|
44 6D-2 0.00000 0.02997 0.00000 -0.02651 -0.01451
|
|
45 3 Cl 1S 0.00000 -0.04906 0.00000 0.02833 0.03733
|
|
46 2S 0.00000 -0.12634 0.00000 0.11222 0.12367
|
|
47 3S 0.00000 -1.00435 0.00000 0.64466 0.81256
|
|
48 4S 0.00000 -0.09930 0.00000 0.01473 0.04065
|
|
49 5S 0.00000 2.23519 0.00000 -0.95789 -1.02925
|
|
50 6PX 0.00000 -0.01107 0.00000 0.00928 -0.01373
|
|
51 6PY 0.00000 0.03455 0.00000 0.04188 0.02709
|
|
52 6PZ -0.02343 0.00000 -0.00036 0.00000 0.00000
|
|
53 7PX 0.00000 0.14210 0.00000 0.03291 -0.13575
|
|
54 7PY 0.00000 0.18677 0.00000 0.18165 0.31133
|
|
55 7PZ 0.16365 0.00000 -0.00835 0.00000 0.00000
|
|
56 8PX 0.00000 0.00188 0.00000 -0.02172 0.04309
|
|
57 8PY 0.00000 -0.09446 0.00000 -0.09040 -0.07997
|
|
58 8PZ 0.02335 0.00000 0.00622 0.00000 0.00000
|
|
59 9PX 0.00000 -0.02184 0.00000 -0.26842 0.43802
|
|
60 9PY 0.00000 0.90196 0.00000 -0.57710 -0.68170
|
|
61 9PZ -0.46362 0.00000 -0.27533 0.00000 0.00000
|
|
62 10D 0 0.00000 -0.01726 0.00000 0.08871 0.08683
|
|
63 10D+1 0.03452 0.00000 -0.06900 0.00000 0.00000
|
|
64 10D-1 -0.05629 0.00000 -0.03378 0.00000 0.00000
|
|
65 10D+2 0.00000 0.05712 0.00000 0.13887 0.08675
|
|
66 10D-2 0.00000 0.01317 0.00000 -0.08279 0.14014
|
|
67 11D 0 0.00000 -0.27710 0.00000 0.36501 0.29563
|
|
68 11D+1 0.12333 0.00000 -0.19362 0.00000 0.00000
|
|
69 11D-1 -0.37922 0.00000 -0.34053 0.00000 0.00000
|
|
70 11D+2 0.00000 -0.08386 0.00000 0.59044 0.34878
|
|
71 11D-2 0.00000 0.19490 0.00000 -0.36849 0.44743
|
|
72 12F 0 0.01471 0.00000 0.01878 0.00000 0.00000
|
|
73 12F+1 0.00000 -0.00454 0.00000 -0.00459 0.01770
|
|
74 12F-1 0.00000 -0.03367 0.00000 -0.04309 -0.03278
|
|
75 12F+2 0.02349 0.00000 0.01056 0.00000 0.00000
|
|
76 12F-2 -0.01013 0.00000 0.03093 0.00000 0.00000
|
|
77 12F+3 0.00000 -0.01563 0.00000 -0.01122 0.03895
|
|
78 12F-3 0.00000 -0.05816 0.00000 -0.05259 -0.00787
|
|
31 32 33 34 35
|
|
V V V V V
|
|
Eigenvalues -- 1.32332 1.52226 1.76380 1.90807 1.98376
|
|
1 1 O 1S 0.00928 0.01306 0.00000 -0.01127 0.00000
|
|
2 2S -0.87509 -0.79377 0.00000 -0.27905 0.00000
|
|
3 3S -0.24387 -0.21009 0.00000 -0.03707 0.00000
|
|
4 4S 5.58883 -0.56762 0.00000 -1.18712 0.00000
|
|
5 5PX -0.07199 0.18382 0.00000 0.07438 0.00000
|
|
6 5PY -0.02470 -0.03448 0.00000 0.01231 0.00000
|
|
7 5PZ 0.00000 0.00000 0.06608 0.00000 0.00845
|
|
8 6PX -1.07246 0.62383 0.00000 0.42389 0.00000
|
|
9 6PY 0.24116 -0.09376 0.00000 -0.09219 0.00000
|
|
10 6PZ 0.00000 0.00000 0.07465 0.00000 -0.01951
|
|
11 7PX -1.03914 0.19940 0.00000 0.58480 0.00000
|
|
12 7PY -1.09062 -0.36951 0.00000 -0.64030 0.00000
|
|
13 7PZ 0.00000 0.00000 -0.24786 0.00000 -0.50579
|
|
14 8D 0 0.00947 -0.00282 0.00000 0.00089 0.00000
|
|
15 8D+1 0.00000 0.00000 -0.00238 0.00000 -0.01615
|
|
16 8D-1 0.00000 0.00000 -0.00330 0.00000 0.00310
|
|
17 8D+2 0.01582 0.00726 0.00000 -0.00362 0.00000
|
|
18 8D-2 -0.00115 -0.00372 0.00000 -0.00823 0.00000
|
|
19 9D 0 0.04953 -0.02795 0.00000 0.13596 0.00000
|
|
20 9D+1 0.00000 0.00000 0.09347 0.00000 1.14585
|
|
21 9D-1 0.00000 0.00000 0.85897 0.00000 -0.14666
|
|
22 9D+2 0.33095 0.27658 0.00000 -0.08272 0.00000
|
|
23 9D-2 -0.09858 -0.13403 0.00000 0.99573 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00379 0.00000 0.00612
|
|
25 10F+1 0.03287 0.02562 0.00000 -0.01646 0.00000
|
|
26 10F-1 -0.00412 -0.00597 0.00000 0.00635 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00680 0.00000 -0.01613
|
|
28 10F-2 0.00000 0.00000 -0.00859 0.00000 -0.01180
|
|
29 10F+3 -0.03765 -0.03428 0.00000 0.03944 0.00000
|
|
30 10F-3 0.03023 0.01726 0.00000 -0.03071 0.00000
|
|
31 2 H 1S 0.02907 0.20737 0.00000 -0.19419 0.00000
|
|
32 2S -3.00633 0.75238 0.00000 1.83127 0.00000
|
|
33 3S -0.42144 0.73454 0.00000 0.09042 0.00000
|
|
34 4PX -0.09600 -0.20623 0.00000 0.04256 0.00000
|
|
35 4PY 0.00161 0.04243 0.00000 -0.06104 0.00000
|
|
36 4PZ 0.00000 0.00000 0.00777 0.00000 -0.06161
|
|
37 5PX -1.69407 1.70855 0.00000 0.99267 0.00000
|
|
38 5PY 0.69013 -0.45358 0.00000 0.45577 0.00000
|
|
39 5PZ 0.00000 0.00000 0.01154 0.00000 0.88599
|
|
40 6D 0 0.14524 0.02293 0.00000 -0.05773 0.00000
|
|
41 6D+1 0.00000 0.00000 0.00849 0.00000 0.04552
|
|
42 6D-1 0.00000 0.00000 0.06173 0.00000 0.01183
|
|
43 6D+2 -0.16602 -0.01340 0.00000 0.06994 0.00000
|
|
44 6D-2 0.09038 0.00586 0.00000 -0.00003 0.00000
|
|
45 3 Cl 1S 0.01587 0.01981 0.00000 -0.00052 0.00000
|
|
46 2S 0.05586 0.04944 0.00000 0.00548 0.00000
|
|
47 3S 0.37576 0.41870 0.00000 -0.00015 0.00000
|
|
48 4S 0.11475 0.05978 0.00000 -0.00336 0.00000
|
|
49 5S -1.76339 -0.83046 0.00000 -0.16226 0.00000
|
|
50 6PX 0.00851 -0.00621 0.00000 -0.09239 0.00000
|
|
51 6PY -0.00072 0.01666 0.00000 0.00738 0.00000
|
|
52 6PZ 0.00000 0.00000 -0.08011 0.00000 -0.00218
|
|
53 7PX 0.08263 -0.01305 0.00000 -0.11262 0.00000
|
|
54 7PY -0.44314 0.14518 0.00000 -0.03931 0.00000
|
|
55 7PZ 0.00000 0.00000 -0.10508 0.00000 0.01170
|
|
56 8PX -0.02202 0.01262 0.00000 0.22557 0.00000
|
|
57 8PY 0.04319 -0.05603 0.00000 -0.01623 0.00000
|
|
58 8PZ 0.00000 0.00000 0.19064 0.00000 0.00543
|
|
59 9PX -0.12226 0.10003 0.00000 0.01985 0.00000
|
|
60 9PY -0.99732 -0.48382 0.00000 -0.06805 0.00000
|
|
61 9PZ 0.00000 0.00000 0.20439 0.00000 0.04752
|
|
62 10D 0 -0.01775 0.05632 0.00000 -0.02083 0.00000
|
|
63 10D+1 0.00000 0.00000 -0.02478 0.00000 -0.13032
|
|
64 10D-1 0.00000 0.00000 0.15655 0.00000 0.05290
|
|
65 10D+2 0.10580 0.06901 0.00000 0.02922 0.00000
|
|
66 10D-2 -0.03439 0.01208 0.00000 -0.11462 0.00000
|
|
67 11D 0 0.16570 0.06507 0.00000 0.01877 0.00000
|
|
68 11D+1 0.00000 0.00000 0.00322 0.00000 0.03371
|
|
69 11D-1 0.00000 0.00000 0.28364 0.00000 -0.00629
|
|
70 11D+2 0.51874 0.01568 0.00000 0.00039 0.00000
|
|
71 11D-2 -0.09434 0.05048 0.00000 0.29550 0.00000
|
|
72 12F 0 0.00000 0.00000 0.20396 0.00000 -0.06893
|
|
73 12F+1 -0.00948 -0.01140 0.00000 0.09130 0.00000
|
|
74 12F-1 0.09982 -0.00597 0.00000 0.02840 0.00000
|
|
75 12F+2 0.00000 0.00000 0.26102 0.00000 -0.01703
|
|
76 12F-2 0.00000 0.00000 0.02720 0.00000 0.25252
|
|
77 12F+3 -0.01404 -0.02176 0.00000 0.41471 0.00000
|
|
78 12F-3 0.02946 0.05420 0.00000 0.01084 0.00000
|
|
36 37 38 39 40
|
|
V V V V V
|
|
Eigenvalues -- 2.12175 2.14113 2.22382 2.23252 2.24344
|
|
1 1 O 1S -0.02575 -0.01309 0.00000 0.00000 -0.00502
|
|
2 2S -0.08620 0.74965 0.00000 0.00000 -0.01861
|
|
3 3S 0.09299 0.26429 0.00000 0.00000 -0.01787
|
|
4 4S -4.85094 -1.80049 0.00000 0.00000 1.86838
|
|
5 5PX 0.05116 0.01505 0.00000 0.00000 -0.06801
|
|
6 5PY -0.02332 -0.05374 0.00000 0.00000 -0.02720
|
|
7 5PZ 0.00000 0.00000 0.02178 -0.03214 0.00000
|
|
8 6PX 1.04625 -0.11867 0.00000 0.00000 -0.36483
|
|
9 6PY -0.27637 0.01878 0.00000 0.00000 0.15365
|
|
10 6PZ 0.00000 0.00000 -0.01626 0.01616 0.00000
|
|
11 7PX 2.30332 -0.37879 0.00000 0.00000 -1.00592
|
|
12 7PY 0.32654 1.46347 0.00000 0.00000 -0.01207
|
|
13 7PZ 0.00000 0.00000 -0.10050 0.19698 0.00000
|
|
14 8D 0 -0.00154 -0.00347 0.00000 0.00000 0.00212
|
|
15 8D+1 0.00000 0.00000 -0.00014 0.00106 0.00000
|
|
16 8D-1 0.00000 0.00000 -0.00486 0.00894 0.00000
|
|
17 8D+2 -0.00437 -0.00218 0.00000 0.00000 -0.00083
|
|
18 8D-2 -0.00081 -0.00091 0.00000 0.00000 0.00566
|
|
19 9D 0 1.13093 0.32773 0.00000 0.00000 -0.41768
|
|
20 9D+1 0.00000 0.00000 0.14135 -0.02264 0.00000
|
|
21 9D-1 0.00000 0.00000 0.01449 -0.00078 0.00000
|
|
22 9D+2 -0.79691 0.71293 0.00000 0.00000 0.34603
|
|
23 9D-2 -0.01320 0.03415 0.00000 0.00000 -0.01955
|
|
24 10F 0 0.00000 0.00000 0.01345 -0.01919 0.00000
|
|
25 10F+1 -0.06477 0.00761 0.00000 0.00000 0.01281
|
|
26 10F-1 0.01074 -0.02024 0.00000 0.00000 -0.01436
|
|
27 10F+2 0.00000 0.00000 0.00970 -0.02767 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00226 0.00193 0.00000
|
|
29 10F+3 0.07120 -0.01605 0.00000 0.00000 -0.01268
|
|
30 10F-3 -0.03917 -0.01484 0.00000 0.00000 -0.00854
|
|
31 2 H 1S -0.40486 0.19069 0.00000 0.00000 -0.07220
|
|
32 2S 5.17420 -0.72669 0.00000 0.00000 -1.85480
|
|
33 3S 0.04434 -0.25172 0.00000 0.00000 -0.24668
|
|
34 4PX 0.18150 -0.01260 0.00000 0.00000 -0.02596
|
|
35 4PY 0.00384 -0.01926 0.00000 0.00000 -0.01933
|
|
36 4PZ 0.00000 0.00000 -0.02165 -0.00401 0.00000
|
|
37 5PX 2.06567 -0.38845 0.00000 0.00000 -0.86605
|
|
38 5PY -0.77909 0.11752 0.00000 0.00000 0.42005
|
|
39 5PZ 0.00000 0.00000 0.05314 -0.07112 0.00000
|
|
40 6D 0 -0.10319 0.01283 0.00000 0.00000 -0.00323
|
|
41 6D+1 0.00000 0.00000 0.00581 0.00794 0.00000
|
|
42 6D-1 0.00000 0.00000 -0.04692 0.02928 0.00000
|
|
43 6D+2 0.21005 0.01885 0.00000 0.00000 -0.10886
|
|
44 6D-2 -0.11092 -0.00196 0.00000 0.00000 0.02797
|
|
45 3 Cl 1S 0.00834 -0.00679 0.00000 0.00000 -0.00687
|
|
46 2S -0.03497 -0.10572 0.00000 0.00000 0.03283
|
|
47 3S 0.09007 -0.33093 0.00000 0.00000 -0.08452
|
|
48 4S 0.02971 -0.12623 0.00000 0.00000 -0.08263
|
|
49 5S 0.60328 1.90705 0.00000 0.00000 0.01778
|
|
50 6PX -0.01825 0.00183 0.00000 0.00000 -0.01786
|
|
51 6PY -0.05870 -0.16437 0.00000 0.00000 0.07006
|
|
52 6PZ 0.00000 0.00000 0.01154 -0.02436 0.00000
|
|
53 7PX -0.13539 0.02877 0.00000 0.00000 -0.00461
|
|
54 7PY 0.31272 0.34119 0.00000 0.00000 0.05143
|
|
55 7PZ 0.00000 0.00000 0.03766 -0.06855 0.00000
|
|
56 8PX 0.05779 -0.00735 0.00000 0.00000 0.04997
|
|
57 8PY 0.12893 0.32362 0.00000 0.00000 -0.20315
|
|
58 8PZ 0.00000 0.00000 -0.03646 0.07439 0.00000
|
|
59 9PX -0.10789 -0.01381 0.00000 0.00000 0.03506
|
|
60 9PY 0.27721 1.13191 0.00000 0.00000 0.00745
|
|
61 9PZ 0.00000 0.00000 0.02033 -0.04699 0.00000
|
|
62 10D 0 0.42675 0.13283 0.00000 0.00000 1.06146
|
|
63 10D+1 0.00000 0.00000 1.08276 0.56074 0.00000
|
|
64 10D-1 0.00000 0.00000 -0.51474 1.02505 0.00000
|
|
65 10D+2 -0.06667 0.68111 0.00000 0.00000 -0.29480
|
|
66 10D-2 -0.07674 -0.06326 0.00000 0.00000 0.09316
|
|
67 11D 0 -0.37699 -0.52799 0.00000 0.00000 -0.77591
|
|
68 11D+1 0.00000 0.00000 -0.77432 -0.40142 0.00000
|
|
69 11D-1 0.00000 0.00000 0.40135 -0.79490 0.00000
|
|
70 11D+2 -0.20980 -1.18141 0.00000 0.00000 0.23200
|
|
71 11D-2 -0.05572 0.05633 0.00000 0.00000 -0.03083
|
|
72 12F 0 0.00000 0.00000 0.09191 -0.18302 0.00000
|
|
73 12F+1 0.10420 -0.01714 0.00000 0.00000 -0.08290
|
|
74 12F-1 -0.03126 0.22424 0.00000 0.00000 0.19196
|
|
75 12F+2 0.00000 0.00000 0.14288 -0.26284 0.00000
|
|
76 12F-2 0.00000 0.00000 0.12708 0.04305 0.00000
|
|
77 12F+3 0.02315 -0.00917 0.00000 0.00000 -0.01542
|
|
78 12F-3 0.00016 0.14765 0.00000 0.00000 0.10538
|
|
41 42 43 44 45
|
|
V V V V V
|
|
Eigenvalues -- 2.27550 2.29821 2.39154 2.39540 2.41424
|
|
1 1 O 1S -0.01536 -0.02259 0.00000 0.00221 0.00000
|
|
2 2S -0.14715 -0.25400 0.00000 -0.02366 0.00000
|
|
3 3S 0.00102 -0.03882 0.00000 -0.01495 0.00000
|
|
4 4S -0.96243 0.71149 0.00000 0.41536 0.00000
|
|
5 5PX -0.03969 -0.07877 0.00000 0.00371 0.00000
|
|
6 5PY -0.02906 -0.04649 0.00000 -0.01270 0.00000
|
|
7 5PZ 0.00000 0.00000 -0.00509 0.00000 -0.01416
|
|
8 6PX 0.26031 -0.00089 0.00000 -0.07882 0.00000
|
|
9 6PY 0.01499 0.11907 0.00000 0.05069 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00744 0.00000 -0.00048
|
|
11 7PX 0.79900 -0.29366 0.00000 -0.15746 0.00000
|
|
12 7PY -0.29763 -0.09557 0.00000 -0.09109 0.00000
|
|
13 7PZ 0.00000 0.00000 -0.00074 0.00000 0.11962
|
|
14 8D 0 0.00327 0.00885 0.00000 -0.00488 0.00000
|
|
15 8D+1 0.00000 0.00000 -0.00385 0.00000 -0.01304
|
|
16 8D-1 0.00000 0.00000 0.00032 0.00000 0.00108
|
|
17 8D+2 -0.00402 -0.01300 0.00000 0.00279 0.00000
|
|
18 8D-2 0.01565 0.00158 0.00000 -0.00039 0.00000
|
|
19 9D 0 0.08395 -0.27718 0.00000 -0.14431 0.00000
|
|
20 9D+1 0.00000 0.00000 -0.09677 0.00000 -0.36906
|
|
21 9D-1 0.00000 0.00000 -0.01154 0.00000 0.00512
|
|
22 9D+2 -0.20924 -0.13284 0.00000 -0.01369 0.00000
|
|
23 9D-2 0.10531 -0.20592 0.00000 -0.01225 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00138 0.00000 -0.00169
|
|
25 10F+1 -0.02903 -0.00944 0.00000 0.01241 0.00000
|
|
26 10F-1 -0.00658 -0.00368 0.00000 -0.01447 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00071 0.00000 0.00158
|
|
28 10F-2 0.00000 0.00000 -0.01471 0.00000 -0.03004
|
|
29 10F+3 0.01287 0.03093 0.00000 -0.00438 0.00000
|
|
30 10F-3 -0.02023 -0.04927 0.00000 0.00238 0.00000
|
|
31 2 H 1S -0.35678 -0.40552 0.00000 0.05788 0.00000
|
|
32 2S 1.61676 0.03077 0.00000 -0.40356 0.00000
|
|
33 3S -0.10419 -0.18179 0.00000 0.04221 0.00000
|
|
34 4PX 0.06719 0.04029 0.00000 -0.01006 0.00000
|
|
35 4PY -0.02715 0.01729 0.00000 0.00186 0.00000
|
|
36 4PZ 0.00000 0.00000 0.03417 0.00000 0.07267
|
|
37 5PX 0.54157 -0.19012 0.00000 -0.13702 0.00000
|
|
38 5PY 0.13746 -0.09897 0.00000 0.04439 0.00000
|
|
39 5PZ 0.00000 0.00000 -0.02548 0.00000 -0.22279
|
|
40 6D 0 -0.07968 -0.05861 0.00000 -0.01407 0.00000
|
|
41 6D+1 0.00000 0.00000 -0.00648 0.00000 0.01923
|
|
42 6D-1 0.00000 0.00000 0.03728 0.00000 0.03023
|
|
43 6D+2 -0.03079 -0.03228 0.00000 -0.04352 0.00000
|
|
44 6D-2 -0.05822 -0.00632 0.00000 0.01271 0.00000
|
|
45 3 Cl 1S -0.00189 -0.00356 0.00000 -0.00126 0.00000
|
|
46 2S 0.02722 0.06150 0.00000 0.01815 0.00000
|
|
47 3S 0.00228 0.02596 0.00000 0.00515 0.00000
|
|
48 4S -0.04266 -0.06395 0.00000 -0.01473 0.00000
|
|
49 5S -0.00055 -0.18156 0.00000 -0.12247 0.00000
|
|
50 6PX -0.09263 0.01991 0.00000 0.00110 0.00000
|
|
51 6PY 0.06019 0.14601 0.00000 0.06409 0.00000
|
|
52 6PZ 0.00000 0.00000 0.00026 0.00000 0.01111
|
|
53 7PX -0.25037 0.03971 0.00000 0.00671 0.00000
|
|
54 7PY 0.13051 0.22591 0.00000 0.09910 0.00000
|
|
55 7PZ 0.00000 0.00000 -0.00190 0.00000 0.02552
|
|
56 8PX 0.27196 -0.05624 0.00000 -0.00337 0.00000
|
|
57 8PY -0.17035 -0.40021 0.00000 -0.17881 0.00000
|
|
58 8PZ 0.00000 0.00000 -0.00043 0.00000 -0.03214
|
|
59 9PX -0.08294 0.04580 0.00000 0.01471 0.00000
|
|
60 9PY -0.02768 -0.17784 0.00000 -0.10498 0.00000
|
|
61 9PZ 0.00000 0.00000 0.00407 0.00000 -0.02215
|
|
62 10D 0 -0.06729 0.06968 0.00000 0.02448 0.00000
|
|
63 10D+1 0.00000 0.00000 -0.04562 0.00000 -0.12101
|
|
64 10D-1 0.00000 0.00000 -0.02645 0.00000 0.00456
|
|
65 10D+2 0.32184 0.49839 0.00000 0.07964 0.00000
|
|
66 10D-2 1.04400 -0.50321 0.00000 -0.02062 0.00000
|
|
67 11D 0 0.06234 0.02456 0.00000 0.00801 0.00000
|
|
68 11D+1 0.00000 0.00000 0.03420 0.00000 0.09969
|
|
69 11D-1 0.00000 0.00000 0.02032 0.00000 -0.01533
|
|
70 11D+2 -0.23778 -0.27812 0.00000 -0.01184 0.00000
|
|
71 11D-2 -0.85340 0.39738 0.00000 0.02380 0.00000
|
|
72 12F 0 0.00000 0.00000 0.72966 0.00000 -0.30467
|
|
73 12F+1 -0.01595 0.07112 0.00000 0.92799 0.00000
|
|
74 12F-1 -0.07589 -0.32579 0.00000 0.23382 0.00000
|
|
75 12F+2 0.00000 0.00000 -0.56822 0.00000 0.21996
|
|
76 12F-2 0.00000 0.00000 0.36757 0.00000 0.87775
|
|
77 12F+3 -0.19250 0.08073 0.00000 -0.21914 0.00000
|
|
78 12F-3 0.23237 0.55567 0.00000 -0.08151 0.00000
|
|
46 47 48 49 50
|
|
V V V V V
|
|
Eigenvalues -- 2.44640 2.54038 2.54609 2.57199 2.77311
|
|
1 1 O 1S -0.00531 0.00000 0.00073 -0.01669 0.00000
|
|
2 2S -0.19600 0.00000 0.05627 0.22838 0.00000
|
|
3 3S -0.02734 0.00000 0.01188 0.09313 0.00000
|
|
4 4S -1.19936 0.00000 -0.03381 -0.80179 0.00000
|
|
5 5PX 0.06219 0.00000 0.00586 0.02918 0.00000
|
|
6 5PY -0.06445 0.00000 -0.02271 -0.03642 0.00000
|
|
7 5PZ 0.00000 -0.02063 0.00000 0.00000 -0.12525
|
|
8 6PX 0.24837 0.00000 -0.02122 0.14377 0.00000
|
|
9 6PY 0.06088 0.00000 -0.04785 -0.22463 0.00000
|
|
10 6PZ 0.00000 -0.00884 0.00000 0.00000 0.12680
|
|
11 7PX 0.91544 0.00000 0.17332 0.41156 0.00000
|
|
12 7PY -0.30962 0.00000 0.07599 0.30991 0.00000
|
|
13 7PZ 0.00000 0.13343 0.00000 0.00000 -0.44956
|
|
14 8D 0 -0.01045 0.00000 0.00377 0.01425 0.00000
|
|
15 8D+1 0.00000 0.00057 0.00000 0.00000 0.00210
|
|
16 8D-1 0.00000 0.00149 0.00000 0.00000 0.01030
|
|
17 8D+2 -0.00639 0.00000 0.00617 0.01737 0.00000
|
|
18 8D-2 -0.00584 0.00000 0.00236 -0.00057 0.00000
|
|
19 9D 0 -0.06804 0.00000 0.07857 0.29961 0.00000
|
|
20 9D+1 0.00000 0.01800 0.00000 0.00000 0.03443
|
|
21 9D-1 0.00000 -0.04057 0.00000 0.00000 0.65858
|
|
22 9D+2 -0.65235 0.00000 0.03649 -0.04148 0.00000
|
|
23 9D-2 -0.06072 0.00000 -0.02019 0.02825 0.00000
|
|
24 10F 0 0.00000 -0.00128 0.00000 0.00000 -0.04144
|
|
25 10F+1 -0.00717 0.00000 0.00157 -0.00547 0.00000
|
|
26 10F-1 -0.04097 0.00000 0.00375 0.00680 0.00000
|
|
27 10F+2 0.00000 -0.00110 0.00000 0.00000 -0.05566
|
|
28 10F-2 0.00000 0.00014 0.00000 0.00000 -0.01093
|
|
29 10F+3 0.01441 0.00000 0.00024 0.00004 0.00000
|
|
30 10F-3 -0.02836 0.00000 0.00602 0.01019 0.00000
|
|
31 2 H 1S -0.03253 0.00000 0.03744 0.10597 0.00000
|
|
32 2S 1.61752 0.00000 0.03606 0.71140 0.00000
|
|
33 3S 0.24260 0.00000 -0.10799 0.14343 0.00000
|
|
34 4PX 0.01747 0.00000 0.00135 0.01639 0.00000
|
|
35 4PY 0.01671 0.00000 0.01195 0.00972 0.00000
|
|
36 4PZ 0.00000 0.00224 0.00000 0.00000 0.00301
|
|
37 5PX 0.71479 0.00000 0.00403 0.28088 0.00000
|
|
38 5PY -0.38921 0.00000 0.06976 -0.21704 0.00000
|
|
39 5PZ 0.00000 0.01809 0.00000 0.00000 0.04530
|
|
40 6D 0 -0.05825 0.00000 0.00495 -0.02355 0.00000
|
|
41 6D+1 0.00000 0.00269 0.00000 0.00000 0.04081
|
|
42 6D-1 0.00000 0.01187 0.00000 0.00000 0.13389
|
|
43 6D+2 0.02426 0.00000 -0.00378 0.05079 0.00000
|
|
44 6D-2 0.03241 0.00000 -0.00354 -0.05077 0.00000
|
|
45 3 Cl 1S -0.00187 0.00000 0.00038 0.01225 0.00000
|
|
46 2S 0.05536 0.00000 -0.00775 -0.08917 0.00000
|
|
47 3S 0.05642 0.00000 -0.00616 0.10960 0.00000
|
|
48 4S -0.02592 0.00000 0.00147 0.18140 0.00000
|
|
49 5S -0.26298 0.00000 0.08513 -0.06171 0.00000
|
|
50 6PX 0.05145 0.00000 0.57496 -0.10753 0.00000
|
|
51 6PY 0.17699 0.00000 0.04976 0.37080 0.00000
|
|
52 6PZ 0.00000 0.60709 0.00000 0.00000 0.16769
|
|
53 7PX 0.10559 0.00000 1.82575 -0.36953 0.00000
|
|
54 7PY 0.31558 0.00000 0.21209 1.45773 0.00000
|
|
55 7PZ 0.00000 1.90783 0.00000 0.00000 0.55069
|
|
56 8PX -0.15004 0.00000 -1.74478 0.32870 0.00000
|
|
57 8PY -0.48015 0.00000 -0.15852 -1.14754 0.00000
|
|
58 8PZ 0.00000 -1.83985 0.00000 0.00000 -0.52974
|
|
59 9PX -0.07163 0.00000 -0.77821 0.14946 0.00000
|
|
60 9PY -0.24039 0.00000 -0.04536 -0.67812 0.00000
|
|
61 9PZ 0.00000 -0.76373 0.00000 0.00000 0.04431
|
|
62 10D 0 0.01392 0.00000 -0.02999 -0.35209 0.00000
|
|
63 10D+1 0.00000 -0.00001 0.00000 0.00000 0.01536
|
|
64 10D-1 0.00000 0.19867 0.00000 0.00000 -0.47568
|
|
65 10D+2 0.54815 0.00000 -0.14035 -0.52240 0.00000
|
|
66 10D-2 -0.03627 0.00000 0.28842 -0.08330 0.00000
|
|
67 11D 0 0.09246 0.00000 0.00829 0.29666 0.00000
|
|
68 11D+1 0.00000 -0.00013 0.00000 0.00000 -0.01573
|
|
69 11D-1 0.00000 -0.20285 0.00000 0.00000 0.67912
|
|
70 11D+2 -0.30944 0.00000 0.10029 0.42375 0.00000
|
|
71 11D-2 -0.01859 0.00000 -0.29301 0.06612 0.00000
|
|
72 12F 0 0.00000 0.17106 0.00000 0.00000 -0.52449
|
|
73 12F+1 -0.23235 0.00000 0.09182 -0.06704 0.00000
|
|
74 12F-1 0.62560 0.00000 0.00908 0.36876 0.00000
|
|
75 12F+2 0.00000 0.20931 0.00000 0.00000 -0.67052
|
|
76 12F-2 0.00000 -0.00996 0.00000 0.00000 -0.02691
|
|
77 12F+3 0.14863 0.00000 0.29557 -0.07188 0.00000
|
|
78 12F-3 -0.25158 0.00000 0.16075 0.46241 0.00000
|
|
51 52 53 54 55
|
|
V V V V V
|
|
Eigenvalues -- 2.78702 2.90112 3.17338 3.50995 3.55235
|
|
1 1 O 1S -0.00039 -0.04054 -0.03569 0.00000 0.00022
|
|
2 2S -0.17242 -0.18481 -0.36060 0.00000 0.00609
|
|
3 3S -0.04156 0.01385 -0.15991 0.00000 0.00974
|
|
4 4S -1.23072 -0.41960 2.79267 0.00000 -0.19536
|
|
5 5PX -0.03923 -0.22113 0.00011 0.00000 -0.00909
|
|
6 5PY -0.00356 0.00653 -0.54433 0.00000 0.01824
|
|
7 5PZ 0.00000 0.00000 0.00000 0.08939 0.00000
|
|
8 6PX 0.40783 0.42239 -0.13834 0.00000 0.00406
|
|
9 6PY -0.08132 -0.22853 0.15344 0.00000 0.07657
|
|
10 6PZ 0.00000 0.00000 0.00000 -0.09415 0.00000
|
|
11 7PX 0.32343 0.14506 -0.14722 0.00000 0.01074
|
|
12 7PY -0.28665 0.24810 -1.81019 0.00000 0.22164
|
|
13 7PZ 0.00000 0.00000 0.00000 0.10845 0.00000
|
|
14 8D 0 0.00246 0.01130 0.01372 0.00000 -0.00882
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00599 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 -0.02137 0.00000
|
|
17 8D+2 0.00235 0.02030 0.04393 0.00000 -0.03340
|
|
18 8D-2 0.01701 -0.00443 -0.00676 0.00000 -0.01197
|
|
19 9D 0 0.05764 -0.20174 -0.52530 0.00000 -0.21599
|
|
20 9D+1 0.00000 0.00000 0.00000 -0.09283 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 -0.38975 0.00000
|
|
22 9D+2 -0.24258 0.42323 -0.77455 0.00000 -0.06531
|
|
23 9D-2 0.80712 -0.21034 0.08781 0.00000 -0.02632
|
|
24 10F 0 0.00000 0.00000 0.00000 0.02724 0.00000
|
|
25 10F+1 -0.04365 -0.09120 0.01268 0.00000 -0.08360
|
|
26 10F-1 0.00648 0.03541 0.01700 0.00000 -0.00567
|
|
27 10F+2 0.00000 0.00000 0.00000 -0.03995 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 -0.10146 0.00000
|
|
29 10F+3 -0.04568 0.07505 -0.01536 0.00000 -0.01673
|
|
30 10F-3 -0.03549 -0.04964 0.02722 0.00000 0.07472
|
|
31 2 H 1S -0.16791 -1.25651 0.23192 0.00000 0.07930
|
|
32 2S 1.59937 1.81425 -0.76637 0.00000 -0.15095
|
|
33 3S 0.03944 -0.49070 0.37928 0.00000 -0.02175
|
|
34 4PX 0.00394 0.22788 0.01714 0.00000 -0.00091
|
|
35 4PY -0.20555 -0.07206 0.07377 0.00000 0.33921
|
|
36 4PZ 0.00000 0.00000 0.00000 -0.10688 0.00000
|
|
37 5PX 0.88804 0.30545 -0.16831 0.00000 -0.06267
|
|
38 5PY 0.12116 -0.19102 0.08110 0.00000 -0.19710
|
|
39 5PZ 0.00000 0.00000 0.00000 0.03420 0.00000
|
|
40 6D 0 0.11110 0.10574 0.12622 0.00000 0.76702
|
|
41 6D+1 0.00000 0.00000 0.00000 0.19468 0.00000
|
|
42 6D-1 0.00000 0.00000 0.00000 0.95558 0.00000
|
|
43 6D+2 0.12574 0.08511 0.03843 0.00000 0.43516
|
|
44 6D-2 -0.02544 0.03657 0.10807 0.00000 -0.29469
|
|
45 3 Cl 1S -0.00206 0.00804 0.00918 0.00000 -0.00742
|
|
46 2S 0.02337 -0.05955 0.19578 0.00000 0.12660
|
|
47 3S -0.00493 0.07008 0.48926 0.00000 0.01473
|
|
48 4S -0.03492 0.11339 0.04328 0.00000 -0.23396
|
|
49 5S 0.00377 0.06731 -2.37837 0.00000 0.29017
|
|
50 6PX 0.19917 0.01339 -0.02900 0.00000 -0.03428
|
|
51 6PY -0.00349 -0.07863 -0.40685 0.00000 0.09297
|
|
52 6PZ 0.00000 0.00000 0.00000 -0.03263 0.00000
|
|
53 7PX 0.67704 0.02539 -0.10387 0.00000 -0.10522
|
|
54 7PY -0.06584 -0.02559 -2.26970 0.00000 0.27461
|
|
55 7PZ 0.00000 0.00000 0.00000 -0.17099 0.00000
|
|
56 8PX -0.63184 -0.03958 0.09173 0.00000 0.10876
|
|
57 8PY 0.02314 0.22201 1.41930 0.00000 -0.28780
|
|
58 8PZ 0.00000 0.00000 0.00000 0.11831 0.00000
|
|
59 9PX -0.13253 -0.01940 0.09167 0.00000 -0.00199
|
|
60 9PY 0.04466 -0.03072 -0.69842 0.00000 0.12682
|
|
61 9PZ 0.00000 0.00000 0.00000 0.02683 0.00000
|
|
62 10D 0 0.02404 -0.26989 -0.16847 0.00000 0.13214
|
|
63 10D+1 0.00000 0.00000 0.00000 0.05818 0.00000
|
|
64 10D-1 0.00000 0.00000 0.00000 0.00073 0.00000
|
|
65 10D+2 0.05970 -0.18818 -0.33802 0.00000 0.14968
|
|
66 10D-2 -0.31673 -0.05321 0.01928 0.00000 0.11421
|
|
67 11D 0 -0.00302 0.27033 0.64265 0.00000 -0.16376
|
|
68 11D+1 0.00000 0.00000 0.00000 -0.06764 0.00000
|
|
69 11D-1 0.00000 0.00000 0.00000 -0.09966 0.00000
|
|
70 11D+2 -0.03682 0.11974 1.17462 0.00000 -0.19798
|
|
71 11D-2 0.48796 0.04119 -0.00358 0.00000 -0.15141
|
|
72 12F 0 0.00000 0.00000 0.00000 0.08045 0.00000
|
|
73 12F+1 -0.19418 -0.00525 0.01631 0.00000 0.05064
|
|
74 12F-1 0.03315 0.27786 0.39634 0.00000 -0.05152
|
|
75 12F+2 0.00000 0.00000 0.00000 0.14399 0.00000
|
|
76 12F-2 0.00000 0.00000 0.00000 -0.06049 0.00000
|
|
77 12F+3 -0.79402 0.04346 0.01622 0.00000 0.10640
|
|
78 12F-3 0.01469 -0.13575 0.59232 0.00000 -0.00345
|
|
56 57 58 59 60
|
|
V V V V V
|
|
Eigenvalues -- 3.76263 3.99316 4.01730 4.08056 4.30273
|
|
1 1 O 1S 0.00000 -0.04225 0.00000 0.03343 0.04951
|
|
2 2S 0.00000 -0.34064 0.00000 0.30502 0.22827
|
|
3 3S 0.00000 -0.10439 0.00000 0.09494 0.04908
|
|
4 4S 0.00000 -0.61868 0.00000 2.24076 -0.28801
|
|
5 5PX 0.00000 -0.18160 0.00000 0.61917 0.03936
|
|
6 5PY 0.00000 0.24733 0.00000 0.21830 -0.19500
|
|
7 5PZ -0.56804 0.00000 -0.72629 0.00000 0.00000
|
|
8 6PX 0.00000 0.52477 0.00000 -1.27303 -0.24005
|
|
9 6PY 0.00000 -0.44945 0.00000 -0.07328 -0.00258
|
|
10 6PZ 0.55462 0.00000 0.55531 0.00000 0.00000
|
|
11 7PX 0.00000 0.53401 0.00000 -0.16365 -0.22320
|
|
12 7PY 0.00000 -0.47609 0.00000 -0.17182 0.02913
|
|
13 7PZ -0.09847 0.00000 -0.68073 0.00000 0.00000
|
|
14 8D 0 0.00000 0.04489 0.00000 -0.06498 -0.03379
|
|
15 8D+1 -0.04974 0.00000 -0.02191 0.00000 0.00000
|
|
16 8D-1 0.00984 0.00000 0.01215 0.00000 0.00000
|
|
17 8D+2 0.00000 -0.05700 0.00000 0.09795 -0.00546
|
|
18 8D-2 0.00000 0.03399 0.00000 -0.03883 -0.07686
|
|
19 9D 0 0.00000 -0.10969 0.00000 -0.12081 0.17205
|
|
20 9D+1 0.22940 0.00000 0.49096 0.00000 0.00000
|
|
21 9D-1 -0.12058 0.00000 -0.12162 0.00000 0.00000
|
|
22 9D+2 0.00000 -0.19162 0.00000 -0.32440 0.44662
|
|
23 9D-2 0.00000 -0.18671 0.00000 -0.35166 0.75670
|
|
24 10F 0 -0.08166 0.00000 0.08317 0.00000 0.00000
|
|
25 10F+1 0.00000 -0.02487 0.00000 0.05222 0.01989
|
|
26 10F-1 0.00000 0.04964 0.00000 0.00699 0.01011
|
|
27 10F+2 0.11412 0.00000 -0.08183 0.00000 0.00000
|
|
28 10F-2 -0.05864 0.00000 0.03486 0.00000 0.00000
|
|
29 10F+3 0.00000 -0.03047 0.00000 -0.07299 -0.03971
|
|
30 10F-3 0.00000 -0.15777 0.00000 -0.04363 0.05457
|
|
31 2 H 1S 0.00000 -0.04017 0.00000 0.17507 0.15180
|
|
32 2S 0.00000 1.12915 0.00000 -1.75096 -0.49586
|
|
33 3S 0.00000 0.25210 0.00000 -0.31398 -0.23405
|
|
34 4PX 0.00000 -0.67817 0.00000 0.56846 0.27737
|
|
35 4PY 0.00000 -0.83248 0.00000 -0.62000 -0.37706
|
|
36 4PZ 1.02570 0.00000 -0.60015 0.00000 0.00000
|
|
37 5PX 0.00000 1.20182 0.00000 -1.68266 -0.38455
|
|
38 5PY 0.00000 0.46383 0.00000 0.56367 1.05711
|
|
39 5PZ -0.56264 0.00000 0.85782 0.00000 0.00000
|
|
40 6D 0 0.00000 -0.05319 0.00000 0.42440 0.14537
|
|
41 6D+1 0.15015 0.00000 0.83647 0.00000 0.00000
|
|
42 6D-1 0.07852 0.00000 -0.17693 0.00000 0.00000
|
|
43 6D+2 0.00000 0.49469 0.00000 -0.48798 0.39731
|
|
44 6D-2 0.00000 -0.08262 0.00000 -0.11673 1.10027
|
|
45 3 Cl 1S 0.00000 0.00121 0.00000 -0.00058 -0.01023
|
|
46 2S 0.00000 0.26781 0.00000 0.41290 -0.00605
|
|
47 3S 0.00000 0.36493 0.00000 0.50374 -0.23798
|
|
48 4S 0.00000 -0.31909 0.00000 -0.53424 -0.17125
|
|
49 5S 0.00000 -0.52021 0.00000 -0.62752 0.81546
|
|
50 6PX 0.00000 -0.03556 0.00000 -0.02642 -0.01162
|
|
51 6PY 0.00000 -0.05003 0.00000 -0.04292 0.12617
|
|
52 6PZ -0.02397 0.00000 -0.02026 0.00000 0.00000
|
|
53 7PX 0.00000 -0.13401 0.00000 -0.13430 0.02866
|
|
54 7PY 0.00000 -0.36902 0.00000 -0.43906 0.64487
|
|
55 7PZ -0.11561 0.00000 -0.06996 0.00000 0.00000
|
|
56 8PX 0.00000 0.12464 0.00000 0.10290 0.02871
|
|
57 8PY 0.00000 0.20052 0.00000 0.17684 -0.47162
|
|
58 8PZ 0.08347 0.00000 0.06867 0.00000 0.00000
|
|
59 9PX 0.00000 -0.12023 0.00000 -0.09479 -0.09189
|
|
60 9PY 0.00000 -0.12070 0.00000 -0.17275 0.32382
|
|
61 9PZ 0.06985 0.00000 0.10850 0.00000 0.00000
|
|
62 10D 0 0.00000 -0.01378 0.00000 -0.00088 0.14285
|
|
63 10D+1 0.05645 0.00000 -0.02918 0.00000 0.00000
|
|
64 10D-1 0.01002 0.00000 0.01195 0.00000 0.00000
|
|
65 10D+2 0.00000 -0.05119 0.00000 -0.05145 0.11573
|
|
66 10D-2 0.00000 0.15835 0.00000 0.06632 0.10748
|
|
67 11D 0 0.00000 0.11657 0.00000 0.11119 -0.37871
|
|
68 11D+1 -0.08488 0.00000 0.03599 0.00000 0.00000
|
|
69 11D-1 -0.03696 0.00000 0.00433 0.00000 0.00000
|
|
70 11D+2 0.00000 0.23687 0.00000 0.32166 -0.40807
|
|
71 11D-2 0.00000 -0.32870 0.00000 -0.22903 -0.09558
|
|
72 12F 0 0.04460 0.00000 0.07559 0.00000 0.00000
|
|
73 12F+1 0.00000 0.07185 0.00000 0.04052 0.01430
|
|
74 12F-1 0.00000 0.09517 0.00000 0.04916 -0.23297
|
|
75 12F+2 0.07432 0.00000 0.06020 0.00000 0.00000
|
|
76 12F-2 -0.09057 0.00000 0.00939 0.00000 0.00000
|
|
77 12F+3 0.00000 0.20598 0.00000 0.15488 -0.04447
|
|
78 12F-3 0.00000 0.13579 0.00000 0.17037 -0.08718
|
|
61 62 63 64 65
|
|
V V V V V
|
|
Eigenvalues -- 4.45441 4.57023 4.80863 4.98937 5.31392
|
|
1 1 O 1S 0.00000 -0.00178 -0.02201 0.15179 0.10301
|
|
2 2S 0.00000 -0.00199 -0.66660 -0.37668 -0.46663
|
|
3 3S 0.00000 -0.05785 -0.23707 -0.43527 -0.41391
|
|
4 4S 0.00000 0.67097 0.02354 -3.80766 -2.49665
|
|
5 5PX 0.00000 -0.01146 0.86813 -0.35062 -0.42463
|
|
6 5PY 0.00000 0.61503 0.03834 -0.48183 0.54850
|
|
7 5PZ -0.79809 0.00000 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 -0.09480 -0.35946 2.06283 1.99930
|
|
9 6PY 0.00000 -0.97499 -0.31022 0.45615 -1.25219
|
|
10 6PZ 1.33368 0.00000 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 0.13395 0.30083 1.28494 1.00587
|
|
12 7PY 0.00000 -0.18485 -0.19267 -0.01544 -0.07336
|
|
13 7PZ -0.21703 0.00000 0.00000 0.00000 0.00000
|
|
14 8D 0 0.00000 0.04085 -0.04637 -0.01495 -0.06479
|
|
15 8D+1 0.08767 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 -0.02438 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 -0.03270 0.04802 0.16838 0.13676
|
|
18 8D-2 0.00000 -0.01117 -0.01118 -0.04944 -0.09305
|
|
19 9D 0 0.00000 -0.08229 -0.02038 0.67438 0.37435
|
|
20 9D+1 -0.66569 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.11972 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00587 -0.03403 -0.61059 -0.95929
|
|
23 9D-2 0.00000 0.17445 0.23174 0.12455 0.43906
|
|
24 10F 0 0.13225 0.00000 0.00000 0.00000 0.00000
|
|
25 10F+1 0.00000 0.00837 -0.27648 -0.04761 0.00879
|
|
26 10F-1 0.00000 -0.00877 -0.01200 0.26603 -0.53173
|
|
27 10F+2 -0.11743 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.05696 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.05668 0.27055 -0.00415 -0.07978
|
|
30 10F-3 0.00000 0.13338 -0.14141 -0.04400 -0.04493
|
|
31 2 H 1S 0.00000 -0.08750 -0.15705 0.10737 0.18153
|
|
32 2S 0.00000 0.14012 0.80336 3.88127 3.50875
|
|
33 3S 0.00000 0.34387 0.08083 0.32762 0.06132
|
|
34 4PX 0.00000 -0.11995 0.09677 0.71297 0.76245
|
|
35 4PY 0.00000 0.37394 0.14323 -0.21653 -0.07337
|
|
36 4PZ -0.16810 0.00000 0.00000 0.00000 0.00000
|
|
37 5PX 0.00000 0.21145 0.63190 1.86871 1.70359
|
|
38 5PY 0.00000 -0.27120 -0.12415 -0.65047 -0.40691
|
|
39 5PZ -0.43279 0.00000 0.00000 0.00000 0.00000
|
|
40 6D 0 0.00000 -0.05951 -0.50313 -0.53069 -0.33626
|
|
41 6D+1 -0.92974 0.00000 0.00000 0.00000 0.00000
|
|
42 6D-1 0.21465 0.00000 0.00000 0.00000 0.00000
|
|
43 6D+2 0.00000 -0.04233 0.76301 0.58484 0.64737
|
|
44 6D-2 0.00000 0.27319 -0.14581 -0.59227 -0.20132
|
|
45 3 Cl 1S 0.00000 0.02267 0.00141 0.01120 -0.00314
|
|
46 2S 0.00000 2.14700 -0.11748 1.25045 -0.58961
|
|
47 3S 0.00000 3.04356 -0.10012 1.67825 -0.71921
|
|
48 4S 0.00000 -2.82387 0.22011 -1.80850 0.93971
|
|
49 5S 0.00000 -2.15623 -0.24305 -0.25508 0.11323
|
|
50 6PX 0.00000 0.00854 0.02990 -0.00595 0.00057
|
|
51 6PY 0.00000 -0.07925 -0.03221 0.09569 -0.08458
|
|
52 6PZ -0.02099 0.00000 0.00000 0.00000 0.00000
|
|
53 7PX 0.00000 0.02541 0.16971 -0.07850 -0.00705
|
|
54 7PY 0.00000 -0.48724 -0.21585 0.71589 -0.53903
|
|
55 7PZ -0.10240 0.00000 0.00000 0.00000 0.00000
|
|
56 8PX 0.00000 -0.03463 -0.11621 0.02143 -0.00721
|
|
57 8PY 0.00000 0.33799 0.12630 -0.35972 0.36387
|
|
58 8PZ 0.07485 0.00000 0.00000 0.00000 0.00000
|
|
59 9PX 0.00000 0.09537 -0.05273 0.02521 -0.01437
|
|
60 9PY 0.00000 -0.57761 -0.12525 0.03538 0.03768
|
|
61 9PZ 0.08672 0.00000 0.00000 0.00000 0.00000
|
|
62 10D 0 0.00000 -0.11098 -0.01545 -0.01740 -0.02996
|
|
63 10D+1 -0.00661 0.00000 0.00000 0.00000 0.00000
|
|
64 10D-1 0.00456 0.00000 0.00000 0.00000 0.00000
|
|
65 10D+2 0.00000 -0.15047 -0.03782 0.08302 -0.03802
|
|
66 10D-2 0.00000 -0.06114 -0.01807 -0.01755 0.00028
|
|
67 11D 0 0.00000 0.36813 0.08235 -0.08534 0.20204
|
|
68 11D+1 0.02156 0.00000 0.00000 0.00000 0.00000
|
|
69 11D-1 -0.01785 0.00000 0.00000 0.00000 0.00000
|
|
70 11D+2 0.00000 0.55930 0.13624 -0.36971 0.30455
|
|
71 11D-2 0.00000 0.15292 0.12179 -0.01022 0.01158
|
|
72 12F 0 0.04198 0.00000 0.00000 0.00000 0.00000
|
|
73 12F+1 0.00000 -0.03262 -0.03724 -0.01180 -0.01392
|
|
74 12F-1 0.00000 0.21566 0.03313 -0.04974 0.15101
|
|
75 12F+2 0.08378 0.00000 0.00000 0.00000 0.00000
|
|
76 12F-2 0.04745 0.00000 0.00000 0.00000 0.00000
|
|
77 12F+3 0.00000 -0.10615 -0.18065 0.03824 -0.00356
|
|
78 12F-3 0.00000 0.24425 0.02160 -0.18662 0.22636
|
|
66 67 68 69 70
|
|
V V V V V
|
|
Eigenvalues -- 5.65824 5.78905 5.81907 6.00904 6.84068
|
|
1 1 O 1S 0.00000 0.01781 0.00000 0.00544 0.00000
|
|
2 2S 0.00000 -0.20558 0.00000 -0.27298 0.00000
|
|
3 3S 0.00000 -0.14231 0.00000 -0.16153 0.00000
|
|
4 4S 0.00000 -0.35389 0.00000 0.41895 0.00000
|
|
5 5PX 0.00000 -0.05209 0.00000 -0.07147 0.00000
|
|
6 5PY 0.00000 0.28979 0.00000 0.43528 0.00000
|
|
7 5PZ 0.03060 0.00000 0.01317 0.00000 0.11311
|
|
8 6PX 0.00000 0.48651 0.00000 0.41394 0.00000
|
|
9 6PY 0.00000 -0.61316 0.00000 -0.86644 0.00000
|
|
10 6PZ -0.03226 0.00000 -0.01320 0.00000 -0.30245
|
|
11 7PX 0.00000 0.14056 0.00000 0.13419 0.00000
|
|
12 7PY 0.00000 -0.06042 0.00000 -0.42541 0.00000
|
|
13 7PZ -0.08470 0.00000 -0.08368 0.00000 0.08717
|
|
14 8D 0 0.00000 -0.19632 0.00000 -0.25297 0.00000
|
|
15 8D+1 0.03395 0.00000 -0.03713 0.00000 1.06625
|
|
16 8D-1 0.18483 0.00000 0.03324 0.00000 -0.15408
|
|
17 8D+2 0.00000 -0.03194 0.00000 -0.17215 0.00000
|
|
18 8D-2 0.00000 0.08585 0.00000 -0.10775 0.00000
|
|
19 9D 0 0.00000 0.04164 0.00000 0.03617 0.00000
|
|
20 9D+1 0.00975 0.00000 0.02499 0.00000 -0.32247
|
|
21 9D-1 0.03471 0.00000 -0.03090 0.00000 0.02770
|
|
22 9D+2 0.00000 -0.31744 0.00000 -0.37459 0.00000
|
|
23 9D-2 0.00000 0.19023 0.00000 0.19988 0.00000
|
|
24 10F 0 0.75596 0.00000 0.21874 0.00000 0.26224
|
|
25 10F+1 0.00000 0.71321 0.00000 -0.37447 0.00000
|
|
26 10F-1 0.00000 0.41910 0.00000 0.62077 0.00000
|
|
27 10F+2 0.42694 0.00000 0.55940 0.00000 -0.29081
|
|
28 10F-2 -0.48658 0.00000 0.83358 0.00000 0.17218
|
|
29 10F+3 0.00000 0.44534 0.00000 -0.33765 0.00000
|
|
30 10F-3 0.00000 -0.09393 0.00000 0.40034 0.00000
|
|
31 2 H 1S 0.00000 0.01636 0.00000 0.06758 0.00000
|
|
32 2S 0.00000 0.88439 0.00000 0.62187 0.00000
|
|
33 3S 0.00000 -0.03661 0.00000 -0.03006 0.00000
|
|
34 4PX 0.00000 0.19854 0.00000 0.20325 0.00000
|
|
35 4PY 0.00000 0.06977 0.00000 0.01062 0.00000
|
|
36 4PZ -0.00150 0.00000 -0.00834 0.00000 0.28044
|
|
37 5PX 0.00000 0.48290 0.00000 0.35209 0.00000
|
|
38 5PY 0.00000 -0.13316 0.00000 0.05280 0.00000
|
|
39 5PZ 0.02958 0.00000 0.04892 0.00000 -0.07747
|
|
40 6D 0 0.00000 0.09830 0.00000 -0.28675 0.00000
|
|
41 6D+1 -0.01017 0.00000 0.08874 0.00000 0.41423
|
|
42 6D-1 -0.10771 0.00000 0.33447 0.00000 -0.07856
|
|
43 6D+2 0.00000 0.34388 0.00000 0.08375 0.00000
|
|
44 6D-2 0.00000 -0.05363 0.00000 0.07314 0.00000
|
|
45 3 Cl 1S 0.00000 -0.00643 0.00000 -0.00953 0.00000
|
|
46 2S 0.00000 -0.47809 0.00000 -0.74265 0.00000
|
|
47 3S 0.00000 -0.65530 0.00000 -0.99292 0.00000
|
|
48 4S 0.00000 0.73398 0.00000 1.18493 0.00000
|
|
49 5S 0.00000 0.08820 0.00000 -0.23981 0.00000
|
|
50 6PX 0.00000 0.02024 0.00000 -0.00374 0.00000
|
|
51 6PY 0.00000 -0.04608 0.00000 -0.09961 0.00000
|
|
52 6PZ 0.02698 0.00000 0.01479 0.00000 0.00024
|
|
53 7PX 0.00000 0.12864 0.00000 -0.01990 0.00000
|
|
54 7PY 0.00000 -0.43000 0.00000 -0.93862 0.00000
|
|
55 7PZ 0.15667 0.00000 0.07953 0.00000 0.00139
|
|
56 8PX 0.00000 -0.08335 0.00000 0.01498 0.00000
|
|
57 8PY 0.00000 0.22069 0.00000 0.46229 0.00000
|
|
58 8PZ -0.10566 0.00000 -0.05789 0.00000 -0.00175
|
|
59 9PX 0.00000 -0.02500 0.00000 -0.00716 0.00000
|
|
60 9PY 0.00000 0.02335 0.00000 -0.11145 0.00000
|
|
61 9PZ -0.02500 0.00000 0.00782 0.00000 -0.00660
|
|
62 10D 0 0.00000 0.00332 0.00000 0.00069 0.00000
|
|
63 10D+1 0.01118 0.00000 -0.01604 0.00000 -0.01711
|
|
64 10D-1 -0.02561 0.00000 -0.02926 0.00000 0.00055
|
|
65 10D+2 0.00000 0.01861 0.00000 0.00880 0.00000
|
|
66 10D-2 0.00000 -0.01110 0.00000 0.00380 0.00000
|
|
67 11D 0 0.00000 0.13212 0.00000 0.27428 0.00000
|
|
68 11D+1 -0.02224 0.00000 0.03368 0.00000 0.03458
|
|
69 11D-1 0.13363 0.00000 0.10167 0.00000 0.00146
|
|
70 11D+2 0.00000 0.19210 0.00000 0.46089 0.00000
|
|
71 11D-2 0.00000 0.10922 0.00000 -0.02355 0.00000
|
|
72 12F 0 -0.11573 0.00000 -0.07235 0.00000 -0.00743
|
|
73 12F+1 0.00000 -0.04329 0.00000 0.01390 0.00000
|
|
74 12F-1 0.00000 0.14971 0.00000 0.25518 0.00000
|
|
75 12F+2 -0.14632 0.00000 -0.09143 0.00000 -0.00449
|
|
76 12F-2 -0.03725 0.00000 0.05821 0.00000 0.03581
|
|
77 12F+3 0.00000 -0.14631 0.00000 0.04817 0.00000
|
|
78 12F-3 0.00000 0.15094 0.00000 0.31175 0.00000
|
|
71 72 73 74 75
|
|
V V V V V
|
|
Eigenvalues -- 6.89006 6.93209 6.97600 7.05451 7.11073
|
|
1 1 O 1S -0.17830 0.00000 0.36046 0.00000 -0.16652
|
|
2 2S -0.39845 0.00000 0.73620 0.00000 -0.41543
|
|
3 3S 0.31306 0.00000 -0.68226 0.00000 0.23441
|
|
4 4S 0.19322 0.00000 -0.37078 0.00000 1.25859
|
|
5 5PX 0.10060 0.00000 -0.24166 0.00000 0.27370
|
|
6 5PY -0.28091 0.00000 0.14374 0.00000 0.05604
|
|
7 5PZ 0.00000 -0.04669 0.00000 0.21884 0.00000
|
|
8 6PX -0.19399 0.00000 0.67173 0.00000 -0.75687
|
|
9 6PY 0.71104 0.00000 -0.28550 0.00000 -0.18193
|
|
10 6PZ 0.00000 0.12392 0.00000 -0.63602 0.00000
|
|
11 7PX -0.07485 0.00000 -0.17857 0.00000 -0.48568
|
|
12 7PY 0.07709 0.00000 0.01702 0.00000 -0.42472
|
|
13 7PZ 0.00000 0.23413 0.00000 -0.15042 0.00000
|
|
14 8D 0 -0.27061 0.00000 0.65576 0.00000 0.34880
|
|
15 8D+1 0.00000 0.26699 0.00000 -0.45072 0.00000
|
|
16 8D-1 0.00000 1.12572 0.00000 0.31688 0.00000
|
|
17 8D+2 -0.28206 0.00000 -0.17612 0.00000 -0.07547
|
|
18 8D-2 -0.55371 0.00000 -0.45334 0.00000 -0.78924
|
|
19 9D 0 0.03994 0.00000 -0.19076 0.00000 -0.49276
|
|
20 9D+1 0.00000 -0.33730 0.00000 1.01567 0.00000
|
|
21 9D-1 0.00000 -0.70886 0.00000 -0.37951 0.00000
|
|
22 9D+2 0.22789 0.00000 -0.47228 0.00000 0.64350
|
|
23 9D-2 -0.27918 0.00000 0.38799 0.00000 0.87693
|
|
24 10F 0 0.00000 -0.29690 0.00000 0.65579 0.00000
|
|
25 10F+1 0.21354 0.00000 -0.35544 0.00000 0.41462
|
|
26 10F-1 -0.32542 0.00000 0.15264 0.00000 0.14455
|
|
27 10F+2 0.00000 0.07071 0.00000 -0.84278 0.00000
|
|
28 10F-2 0.00000 -0.00415 0.00000 0.37085 0.00000
|
|
29 10F+3 0.29407 0.00000 0.63455 0.00000 -0.65978
|
|
30 10F-3 0.78235 0.00000 -0.08134 0.00000 -0.36992
|
|
31 2 H 1S -0.41934 0.00000 0.70882 0.00000 -0.49234
|
|
32 2S 0.03122 0.00000 -0.13015 0.00000 -0.78324
|
|
33 3S 0.01989 0.00000 -0.03089 0.00000 0.02255
|
|
34 4PX -0.47133 0.00000 0.66254 0.00000 -0.41528
|
|
35 4PY -0.35458 0.00000 -0.25084 0.00000 0.52939
|
|
36 4PZ 0.00000 -0.11630 0.00000 0.59512 0.00000
|
|
37 5PX 0.15780 0.00000 -0.27266 0.00000 0.00436
|
|
38 5PY -0.27313 0.00000 0.07357 0.00000 0.48232
|
|
39 5PZ 0.00000 -0.15522 0.00000 0.50478 0.00000
|
|
40 6D 0 -0.03882 0.00000 0.03287 0.00000 0.04197
|
|
41 6D+1 0.00000 -0.18168 0.00000 0.85288 0.00000
|
|
42 6D-1 0.00000 0.14750 0.00000 -0.17194 0.00000
|
|
43 6D+2 -0.28395 0.00000 -0.02905 0.00000 0.26025
|
|
44 6D-2 -0.67332 0.00000 -0.19560 0.00000 0.53846
|
|
45 3 Cl 1S 0.00537 0.00000 -0.00989 0.00000 -0.00049
|
|
46 2S 0.19867 0.00000 -0.38497 0.00000 -0.03055
|
|
47 3S 0.32629 0.00000 -0.62003 0.00000 -0.04534
|
|
48 4S -0.28507 0.00000 0.55180 0.00000 0.05071
|
|
49 5S -0.10755 0.00000 0.27461 0.00000 -0.29188
|
|
50 6PX 0.01474 0.00000 0.01019 0.00000 0.01563
|
|
51 6PY 0.01732 0.00000 -0.03215 0.00000 -0.01624
|
|
52 6PZ 0.00000 -0.02178 0.00000 -0.00591 0.00000
|
|
53 7PX 0.06051 0.00000 0.07559 0.00000 0.16101
|
|
54 7PY 0.21783 0.00000 -0.38233 0.00000 -0.16737
|
|
55 7PZ 0.00000 -0.15319 0.00000 -0.04005 0.00000
|
|
56 8PX -0.05406 0.00000 -0.04541 0.00000 -0.07249
|
|
57 8PY -0.08441 0.00000 0.16200 0.00000 0.04841
|
|
58 8PZ 0.00000 0.09498 0.00000 0.02721 0.00000
|
|
59 9PX 0.02919 0.00000 0.03004 0.00000 0.00742
|
|
60 9PY -0.07747 0.00000 0.18452 0.00000 -0.12053
|
|
61 9PZ 0.00000 -0.06888 0.00000 -0.00212 0.00000
|
|
62 10D 0 -0.00974 0.00000 0.02137 0.00000 0.00259
|
|
63 10D+1 0.00000 -0.00280 0.00000 0.00503 0.00000
|
|
64 10D-1 0.00000 0.06106 0.00000 0.01105 0.00000
|
|
65 10D+2 -0.01510 0.00000 0.04562 0.00000 -0.02781
|
|
66 10D-2 -0.05514 0.00000 -0.02075 0.00000 -0.00129
|
|
67 11D 0 -0.03908 0.00000 0.06754 0.00000 0.01155
|
|
68 11D+1 0.00000 0.01044 0.00000 -0.02185 0.00000
|
|
69 11D-1 0.00000 -0.25884 0.00000 -0.06351 0.00000
|
|
70 11D+2 -0.07564 0.00000 0.10915 0.00000 0.06237
|
|
71 11D-2 0.11207 0.00000 0.11738 0.00000 0.15029
|
|
72 12F 0 0.00000 0.11179 0.00000 0.04473 0.00000
|
|
73 12F+1 -0.02097 0.00000 -0.02424 0.00000 -0.01843
|
|
74 12F-1 -0.04766 0.00000 0.10227 0.00000 -0.02161
|
|
75 12F+2 0.00000 0.14735 0.00000 0.05407 0.00000
|
|
76 12F-2 0.00000 0.01775 0.00000 -0.03433 0.00000
|
|
77 12F+3 -0.05244 0.00000 -0.10506 0.00000 -0.11914
|
|
78 12F-3 -0.04766 0.00000 0.12839 0.00000 -0.05672
|
|
76 77 78
|
|
V V V
|
|
Eigenvalues -- 7.35710 7.70685 11.29350
|
|
1 1 O 1S -0.05113 -0.18418 1.39436
|
|
2 2S -0.43213 -0.31623 4.77154
|
|
3 3S -0.16613 0.37053 -2.46658
|
|
4 4S 2.22686 1.60372 0.51896
|
|
5 5PX 0.31951 -0.09691 0.40693
|
|
6 5PY 0.01478 0.14788 -0.11305
|
|
7 5PZ 0.00000 0.00000 0.00000
|
|
8 6PX -0.58756 -0.36245 -2.73562
|
|
9 6PY 0.05286 -0.10553 0.62252
|
|
10 6PZ 0.00000 0.00000 0.00000
|
|
11 7PX -0.50218 0.11966 -1.01722
|
|
12 7PY -0.54489 -0.94241 0.92928
|
|
13 7PZ 0.00000 0.00000 0.00000
|
|
14 8D 0 0.84130 -0.00496 -0.25709
|
|
15 8D+1 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000
|
|
17 8D+2 0.07997 1.19262 0.18802
|
|
18 8D-2 0.48356 -0.30057 -0.08999
|
|
19 9D 0 -0.96503 -0.25383 -0.43238
|
|
20 9D+1 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000
|
|
22 9D+2 -0.02194 -1.09269 1.14723
|
|
23 9D-2 -0.73935 0.08909 -0.51352
|
|
24 10F 0 0.00000 0.00000 0.00000
|
|
25 10F+1 0.32996 -0.06078 0.34818
|
|
26 10F-1 -0.00125 0.14414 -0.11622
|
|
27 10F+2 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000
|
|
29 10F+3 -0.21020 0.16370 -0.38875
|
|
30 10F-3 0.69117 0.24779 0.26240
|
|
31 2 H 1S -0.64333 0.28725 -0.69690
|
|
32 2S -0.90170 -0.59524 -4.05798
|
|
33 3S 0.01893 0.15002 -0.00200
|
|
34 4PX -0.41629 -0.28723 -1.36006
|
|
35 4PY -0.11212 -0.07204 0.28159
|
|
36 4PZ 0.00000 0.00000 0.00000
|
|
37 5PX -0.16098 -0.32497 -2.15194
|
|
38 5PY -0.11690 0.12119 0.44041
|
|
39 5PZ 0.00000 0.00000 0.00000
|
|
40 6D 0 -0.07986 0.27879 0.55545
|
|
41 6D+1 0.00000 0.00000 0.00000
|
|
42 6D-1 0.00000 0.00000 0.00000
|
|
43 6D+2 0.08116 -0.40108 -0.86277
|
|
44 6D-2 -0.33205 0.05806 0.39910
|
|
45 3 Cl 1S -0.00487 -0.00768 -0.00621
|
|
46 2S -0.27660 -0.28472 -0.12901
|
|
47 3S -0.36510 -0.42393 -0.29592
|
|
48 4S 0.53067 0.55115 0.03867
|
|
49 5S -0.78027 -0.92605 1.01582
|
|
50 6PX -0.00673 -0.00144 -0.01355
|
|
51 6PY -0.06870 -0.05698 0.02095
|
|
52 6PZ 0.00000 0.00000 0.00000
|
|
53 7PX -0.05719 -0.00805 -0.07977
|
|
54 7PY -0.85158 -0.95600 0.36951
|
|
55 7PZ 0.00000 0.00000 0.00000
|
|
56 8PX 0.03425 0.00456 0.05941
|
|
57 8PY 0.32796 0.30249 -0.10923
|
|
58 8PZ 0.00000 0.00000 0.00000
|
|
59 9PX 0.04217 -0.01389 0.04878
|
|
60 9PY -0.32233 -0.38220 0.52259
|
|
61 9PZ 0.00000 0.00000 0.00000
|
|
62 10D 0 -0.00205 0.03926 0.02703
|
|
63 10D+1 0.00000 0.00000 0.00000
|
|
64 10D-1 0.00000 0.00000 0.00000
|
|
65 10D+2 0.00866 0.04176 0.00939
|
|
66 10D-2 -0.00601 0.00965 0.01623
|
|
67 11D 0 0.26927 0.24505 -0.21609
|
|
68 11D+1 0.00000 0.00000 0.00000
|
|
69 11D-1 0.00000 0.00000 0.00000
|
|
70 11D+2 0.42529 0.49281 -0.27149
|
|
71 11D-2 -0.04974 -0.01938 -0.07269
|
|
72 12F 0 0.00000 0.00000 0.00000
|
|
73 12F+1 0.02407 -0.00323 0.02466
|
|
74 12F-1 0.14993 0.11382 -0.03665
|
|
75 12F+2 0.00000 0.00000 0.00000
|
|
76 12F-2 0.00000 0.00000 0.00000
|
|
77 12F+3 0.09214 -0.01570 0.06622
|
|
78 12F-3 0.14661 0.20834 -0.00310
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 O 1S 1.00051
|
|
2 2S -0.12235 0.28473
|
|
3 3S 0.01047 0.07872 0.02392
|
|
4 4S -0.07677 0.19843 0.05608 0.16253
|
|
5 5PX -0.01130 0.02885 0.00926 0.06525 0.09744
|
|
6 5PY -0.01016 0.02225 0.00816 0.02291 0.00727
|
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PX -0.00964 0.03257 0.01073 0.07817 0.11964
|
|
9 6PY -0.00819 0.02240 0.00900 0.02580 0.00922
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PX -0.01214 0.03333 0.01053 0.05512 0.07045
|
|
12 7PY -0.00909 0.02187 0.00787 0.02464 0.01576
|
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8D 0 0.00021 -0.00029 -0.00003 0.00070 0.00168
|
|
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 -0.00017 0.00060 0.00020 -0.00064 -0.00264
|
|
18 8D-2 0.00033 -0.00085 -0.00026 -0.00059 0.00016
|
|
19 9D 0 0.00088 -0.00104 -0.00010 0.00128 0.00342
|
|
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 -0.00008 -0.00041 0.00002 -0.00199 -0.00530
|
|
23 9D-2 0.00137 -0.00323 -0.00101 -0.00425 -0.00355
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 10F+1 -0.00014 0.00014 0.00002 -0.00044 -0.00112
|
|
26 10F-1 -0.00012 0.00027 0.00003 0.00003 -0.00001
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00028 -0.00054 -0.00015 -0.00051 -0.00022
|
|
30 10F-3 -0.00041 0.00094 0.00023 0.00043 -0.00019
|
|
31 2 H 1S -0.01179 0.02809 0.00739 -0.00500 -0.05054
|
|
32 2S -0.00411 0.00836 0.00174 -0.03321 -0.08279
|
|
33 3S 0.00021 -0.00175 -0.00038 -0.00653 -0.01278
|
|
34 4PX -0.00200 0.00546 0.00149 0.00124 -0.00499
|
|
35 4PY 0.00014 -0.00057 -0.00009 0.00057 0.00167
|
|
36 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 5PX -0.00132 0.00408 0.00115 -0.00210 -0.00981
|
|
38 5PY -0.00062 0.00156 0.00059 0.00385 0.00495
|
|
39 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 6D 0 0.00013 -0.00022 -0.00005 0.00050 0.00131
|
|
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 6D+2 -0.00054 0.00106 0.00029 0.00008 -0.00138
|
|
44 6D-2 0.00002 -0.00012 -0.00001 0.00036 0.00079
|
|
45 3 Cl 1S 0.00065 -0.00162 -0.00066 -0.00538 -0.00016
|
|
46 2S -0.00257 0.00700 0.00266 0.01975 -0.00020
|
|
47 3S 0.00613 -0.01452 -0.00594 -0.03877 -0.00278
|
|
48 4S 0.00141 -0.00444 -0.00136 -0.00576 0.00024
|
|
49 5S 0.00778 -0.02029 -0.00600 -0.02864 0.00314
|
|
50 6PX -0.00090 0.00203 0.00087 0.00004 0.00610
|
|
51 6PY 0.00453 -0.01176 -0.00207 -0.00219 0.00183
|
|
52 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 7PX 0.00226 -0.00477 -0.00212 -0.00068 -0.01452
|
|
54 7PY -0.00632 0.01720 0.00208 0.00562 -0.00529
|
|
55 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 8PX 0.00107 -0.00233 -0.00103 -0.00069 -0.00731
|
|
57 8PY -0.00351 0.00822 0.00110 0.00366 -0.00182
|
|
58 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 9PX 0.00239 -0.00593 -0.00224 -0.00637 -0.01758
|
|
60 9PY 0.00123 -0.00374 -0.00196 -0.00397 -0.00180
|
|
61 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 10D 0 0.00151 -0.00382 -0.00090 -0.00222 -0.00007
|
|
63 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 10D+2 0.00260 -0.00658 -0.00155 -0.00405 -0.00055
|
|
66 10D-2 -0.00072 0.00203 0.00065 0.00379 0.00504
|
|
67 11D 0 0.00119 -0.00340 -0.00074 -0.00171 0.00010
|
|
68 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 11D+2 0.00246 -0.00691 -0.00161 -0.00444 -0.00093
|
|
71 11D-2 -0.00126 0.00351 0.00113 0.00618 0.00767
|
|
72 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 12F+1 0.00010 -0.00028 -0.00009 -0.00058 -0.00071
|
|
74 12F-1 0.00071 -0.00225 -0.00054 -0.00118 0.00002
|
|
75 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 12F+3 0.00038 -0.00107 -0.00034 -0.00215 -0.00271
|
|
78 12F-3 0.00104 -0.00322 -0.00079 -0.00199 -0.00035
|
|
6 7 8 9 10
|
|
6 5PY 0.06404
|
|
7 5PZ 0.00000 0.13565
|
|
8 6PX 0.00899 0.00000 0.14694
|
|
9 6PY 0.08524 0.00000 0.01148 0.11366
|
|
10 6PZ 0.00000 0.17172 0.00000 0.00000 0.21741
|
|
11 7PX 0.01568 0.00000 0.08653 0.02024 0.00000
|
|
12 7PY 0.05543 0.00000 0.01950 0.07365 0.00000
|
|
13 7PZ 0.00000 0.13488 0.00000 0.00000 0.17052
|
|
14 8D 0 0.00071 0.00000 0.00207 0.00097 0.00000
|
|
15 8D+1 0.00000 -0.00165 0.00000 0.00000 -0.00209
|
|
16 8D-1 0.00000 -0.00071 0.00000 0.00000 -0.00091
|
|
17 8D+2 0.00179 0.00000 -0.00325 0.00239 0.00000
|
|
18 8D-2 -0.00092 0.00000 0.00021 -0.00121 0.00000
|
|
19 9D 0 0.00355 0.00000 0.00424 0.00479 0.00000
|
|
20 9D+1 0.00000 -0.00538 0.00000 0.00000 -0.00681
|
|
21 9D-1 0.00000 -0.00544 0.00000 0.00000 -0.00695
|
|
22 9D+2 0.00600 0.00000 -0.00652 0.00806 0.00000
|
|
23 9D-2 -0.00329 0.00000 -0.00432 -0.00435 0.00000
|
|
24 10F 0 0.00000 -0.00193 0.00000 0.00000 -0.00245
|
|
25 10F+1 0.00003 0.00000 -0.00138 0.00004 0.00000
|
|
26 10F-1 -0.00123 0.00000 -0.00002 -0.00166 0.00000
|
|
27 10F+2 0.00000 -0.00063 0.00000 0.00000 -0.00080
|
|
28 10F-2 0.00000 -0.00033 0.00000 0.00000 -0.00041
|
|
29 10F+3 -0.00006 0.00000 -0.00026 -0.00008 0.00000
|
|
30 10F-3 -0.00075 0.00000 -0.00024 -0.00104 0.00000
|
|
31 2 H 1S 0.00929 0.00000 -0.06246 0.01160 0.00000
|
|
32 2S 0.01358 0.00000 -0.10187 0.01775 0.00000
|
|
33 3S 0.00939 0.00000 -0.01569 0.01259 0.00000
|
|
34 4PX 0.00126 0.00000 -0.00619 0.00153 0.00000
|
|
35 4PY 0.00168 0.00000 0.00207 0.00227 0.00000
|
|
36 4PZ 0.00000 0.00367 0.00000 0.00000 0.00464
|
|
37 5PX 0.00384 0.00000 -0.01205 0.00499 0.00000
|
|
38 5PY 0.00379 0.00000 0.00606 0.00506 0.00000
|
|
39 5PZ 0.00000 0.01154 0.00000 0.00000 0.01461
|
|
40 6D 0 -0.00018 0.00000 0.00161 -0.00022 0.00000
|
|
41 6D+1 0.00000 0.00198 0.00000 0.00000 0.00251
|
|
42 6D-1 0.00000 -0.00035 0.00000 0.00000 -0.00044
|
|
43 6D+2 0.00082 0.00000 -0.00171 0.00107 0.00000
|
|
44 6D-2 0.00063 0.00000 0.00098 0.00085 0.00000
|
|
45 3 Cl 1S -0.00213 0.00000 0.00002 -0.00289 0.00000
|
|
46 2S 0.00501 0.00000 -0.00110 0.00693 0.00000
|
|
47 3S -0.01758 0.00000 -0.00202 -0.02495 0.00000
|
|
48 4S 0.00176 0.00000 0.00050 0.00221 0.00000
|
|
49 5S 0.01374 0.00000 0.00509 0.01773 0.00000
|
|
50 6PX 0.00087 0.00000 0.00805 0.00078 0.00000
|
|
51 6PY 0.04181 0.00000 0.00244 0.05547 0.00000
|
|
52 6PZ 0.00000 0.00839 0.00000 0.00000 0.00931
|
|
53 7PX -0.00245 0.00000 -0.01920 -0.00240 0.00000
|
|
54 7PY -0.08916 0.00000 -0.00730 -0.11963 0.00000
|
|
55 7PZ 0.00000 -0.02084 0.00000 0.00000 -0.02330
|
|
56 8PX -0.00105 0.00000 -0.00961 -0.00099 0.00000
|
|
57 8PY -0.03844 0.00000 -0.00262 -0.05163 0.00000
|
|
58 8PZ 0.00000 -0.01010 0.00000 0.00000 -0.01133
|
|
59 9PX -0.00140 0.00000 -0.02243 -0.00127 0.00000
|
|
60 9PY -0.03183 0.00000 -0.00240 -0.04244 0.00000
|
|
61 9PZ 0.00000 -0.02568 0.00000 0.00000 -0.03061
|
|
62 10D 0 0.00500 0.00000 -0.00001 0.00679 0.00000
|
|
63 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 10D-1 0.00000 0.00793 0.00000 0.00000 0.01003
|
|
65 10D+2 0.00870 0.00000 -0.00056 0.01181 0.00000
|
|
66 10D-2 0.00093 0.00000 0.00619 0.00121 0.00000
|
|
67 11D 0 0.00666 0.00000 0.00019 0.00900 0.00000
|
|
68 11D+1 0.00000 -0.00058 0.00000 0.00000 -0.00076
|
|
69 11D-1 0.00000 0.01228 0.00000 0.00000 0.01554
|
|
70 11D+2 0.01051 0.00000 -0.00101 0.01423 0.00000
|
|
71 11D-2 0.00242 0.00000 0.00940 0.00318 0.00000
|
|
72 12F 0 0.00000 -0.00271 0.00000 0.00000 -0.00346
|
|
73 12F+1 -0.00016 0.00000 -0.00087 -0.00022 0.00000
|
|
74 12F-1 0.00283 0.00000 0.00006 0.00386 0.00000
|
|
75 12F+2 0.00000 -0.00346 0.00000 0.00000 -0.00441
|
|
76 12F-2 0.00000 -0.00021 0.00000 0.00000 -0.00028
|
|
77 12F+3 -0.00056 0.00000 -0.00331 -0.00074 0.00000
|
|
78 12F-3 0.00332 0.00000 -0.00038 0.00453 0.00000
|
|
11 12 13 14 15
|
|
11 7PX 0.05485
|
|
12 7PY 0.02086 0.04975
|
|
13 7PZ 0.00000 0.00000 0.13580
|
|
14 8D 0 0.00127 0.00074 0.00000 0.00004
|
|
15 8D+1 0.00000 0.00000 -0.00164 0.00000 0.00002
|
|
16 8D-1 0.00000 0.00000 -0.00059 0.00000 0.00001
|
|
17 8D+2 -0.00157 0.00123 0.00000 -0.00003 0.00000
|
|
18 8D-2 0.00007 -0.00074 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00303 0.00334 0.00000 0.00010 0.00000
|
|
20 9D+1 0.00000 0.00000 -0.00535 0.00000 0.00007
|
|
21 9D-1 0.00000 0.00000 -0.00496 0.00000 0.00007
|
|
22 9D+2 -0.00296 0.00442 0.00000 -0.00002 0.00000
|
|
23 9D-2 -0.00259 -0.00303 0.00000 -0.00009 0.00000
|
|
24 10F 0 0.00000 0.00000 -0.00187 0.00000 0.00002
|
|
25 10F+1 -0.00077 -0.00008 0.00000 -0.00002 0.00000
|
|
26 10F-1 -0.00018 -0.00104 0.00000 -0.00001 0.00000
|
|
27 10F+2 0.00000 0.00000 -0.00056 0.00000 0.00001
|
|
28 10F-2 0.00000 0.00000 -0.00034 0.00000 0.00000
|
|
29 10F+3 -0.00009 -0.00005 0.00000 0.00000 0.00000
|
|
30 10F-3 -0.00024 -0.00065 0.00000 -0.00002 0.00000
|
|
31 2 H 1S -0.03334 0.00293 0.00000 -0.00089 0.00000
|
|
32 2S -0.05532 0.00380 0.00000 -0.00135 0.00000
|
|
33 3S -0.00808 0.00685 0.00000 -0.00013 0.00000
|
|
34 4PX -0.00311 0.00059 0.00000 -0.00009 0.00000
|
|
35 4PY 0.00138 0.00159 0.00000 0.00005 0.00000
|
|
36 4PZ 0.00000 0.00000 0.00365 0.00000 -0.00004
|
|
37 5PX -0.00558 0.00256 0.00000 -0.00015 0.00000
|
|
38 5PY 0.00360 0.00361 0.00000 0.00012 0.00000
|
|
39 5PZ 0.00000 0.00000 0.01145 0.00000 -0.00014
|
|
40 6D 0 0.00082 -0.00005 0.00000 0.00002 0.00000
|
|
41 6D+1 0.00000 0.00000 0.00196 0.00000 -0.00002
|
|
42 6D-1 0.00000 0.00000 -0.00032 0.00000 0.00000
|
|
43 6D+2 -0.00081 0.00057 0.00000 -0.00002 0.00000
|
|
44 6D-2 0.00062 0.00061 0.00000 0.00002 0.00000
|
|
45 3 Cl 1S -0.00002 0.00060 0.00000 -0.00010 0.00000
|
|
46 2S -0.00095 -0.00467 0.00000 0.00032 0.00000
|
|
47 3S -0.00281 0.00123 0.00000 -0.00076 0.00000
|
|
48 4S 0.00054 0.00351 0.00000 -0.00003 0.00000
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53 7PX 0.00000 -0.00582 0.00574 0.00000 0.00066
|
|
54 7PY 0.00000 -0.00528 -0.00524 0.00000 0.00025
|
|
55 7PZ -0.00059 0.00000 0.00000 -0.00146 0.00000
|
|
56 8PX 0.00000 -0.00265 0.00266 0.00000 0.00030
|
|
57 8PY 0.00000 -0.00239 -0.00219 0.00000 0.00011
|
|
58 8PZ -0.00029 0.00000 0.00000 -0.00071 0.00000
|
|
59 9PX 0.00000 -0.00271 0.00317 0.00000 0.00029
|
|
60 9PY 0.00000 -0.00204 -0.00192 0.00000 0.00010
|
|
61 9PZ -0.00071 0.00000 0.00000 -0.00199 0.00000
|
|
62 10D 0 0.00000 0.00027 0.00029 0.00000 -0.00001
|
|
63 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 10D-1 0.00021 0.00000 0.00000 0.00067 0.00000
|
|
65 10D+2 0.00000 0.00052 0.00047 0.00000 -0.00003
|
|
66 10D-2 0.00000 -0.00048 0.00030 0.00000 0.00007
|
|
67 11D 0 0.00000 0.00031 0.00044 0.00000 -0.00001
|
|
68 11D+1 -0.00002 0.00000 0.00000 -0.00005 0.00000
|
|
69 11D-1 0.00033 0.00000 0.00000 0.00104 0.00000
|
|
70 11D+2 0.00000 0.00068 0.00057 0.00000 -0.00004
|
|
71 11D-2 0.00000 -0.00067 0.00053 0.00000 0.00010
|
|
72 12F 0 -0.00007 0.00000 0.00000 -0.00023 0.00000
|
|
73 12F+1 0.00000 0.00010 -0.00007 0.00000 -0.00001
|
|
74 12F-1 0.00000 0.00013 0.00017 0.00000 0.00000
|
|
75 12F+2 -0.00009 0.00000 0.00000 -0.00030 0.00000
|
|
76 12F-2 -0.00001 0.00000 0.00000 -0.00002 0.00000
|
|
77 12F+3 0.00000 0.00034 -0.00024 0.00000 -0.00005
|
|
78 12F-3 0.00000 0.00020 0.00017 0.00000 -0.00001
|
|
41 42 43 44 45
|
|
41 6D+1 0.00003
|
|
42 6D-1 -0.00001 0.00000
|
|
43 6D+2 0.00000 0.00000 0.00004
|
|
44 6D-2 0.00000 0.00000 -0.00001 0.00001
|
|
45 3 Cl 1S 0.00000 0.00000 0.00000 -0.00003 1.08527
|
|
46 2S 0.00000 0.00000 0.00000 0.00008 -0.29970
|
|
47 3S 0.00000 0.00000 -0.00008 -0.00025 0.05420
|
|
48 4S 0.00000 0.00000 0.00002 0.00002 -0.01636
|
|
49 5S 0.00000 0.00000 0.00015 0.00012 0.03328
|
|
50 6PX 0.00000 0.00000 -0.00009 -0.00004 -0.00023
|
|
51 6PY 0.00000 0.00000 0.00042 0.00041 0.00291
|
|
52 6PZ 0.00006 0.00017 0.00000 0.00000 0.00000
|
|
53 7PX 0.00000 0.00000 0.00023 0.00022 0.00035
|
|
54 7PY 0.00000 0.00000 -0.00104 -0.00092 -0.00505
|
|
55 7PZ -0.00019 -0.00033 0.00000 0.00000 0.00000
|
|
56 8PX 0.00000 0.00000 0.00012 0.00010 0.00030
|
|
57 8PY 0.00000 0.00000 -0.00046 -0.00039 -0.00324
|
|
58 8PZ -0.00009 -0.00015 0.00000 0.00000 0.00000
|
|
59 9PX 0.00000 0.00000 0.00027 0.00008 0.00021
|
|
60 9PY 0.00000 0.00000 -0.00042 -0.00031 -0.00276
|
|
61 9PZ -0.00030 -0.00017 0.00000 0.00000 0.00000
|
|
62 10D 0 0.00000 0.00000 0.00005 0.00005 0.00024
|
|
63 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 10D-1 0.00012 -0.00002 0.00000 0.00000 0.00000
|
|
65 10D+2 0.00000 0.00000 0.00010 0.00009 0.00043
|
|
66 10D-2 0.00000 0.00000 -0.00006 0.00005 -0.00001
|
|
67 11D 0 0.00000 0.00000 0.00007 0.00007 0.00001
|
|
68 11D+1 -0.00001 0.00000 0.00000 0.00000 0.00000
|
|
69 11D-1 0.00018 -0.00003 0.00000 0.00000 0.00000
|
|
70 11D+2 0.00000 0.00000 0.00013 0.00011 0.00022
|
|
71 11D-2 0.00000 0.00000 -0.00008 0.00008 -0.00017
|
|
72 12F 0 -0.00004 0.00001 0.00000 0.00000 0.00000
|
|
73 12F+1 0.00000 0.00000 0.00001 -0.00001 0.00001
|
|
74 12F-1 0.00000 0.00000 0.00003 0.00003 -0.00014
|
|
75 12F+2 -0.00005 0.00001 0.00000 0.00000 0.00000
|
|
76 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 12F+3 0.00000 0.00000 0.00003 -0.00003 0.00003
|
|
78 12F-3 0.00000 0.00000 0.00004 0.00004 -0.00012
|
|
46 47 48 49 50
|
|
46 2S 1.05594
|
|
47 3S -0.19910 0.38093
|
|
48 4S 0.05408 0.04520 0.01205
|
|
49 5S -0.12441 0.24579 0.03148 0.17099
|
|
50 6PX 0.00001 -0.00347 -0.00045 0.00570 1.01722
|
|
51 6PY -0.01369 0.01813 0.00714 0.02859 0.00070
|
|
52 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 7PX 0.00062 0.00686 0.00068 -0.01339 -0.15355
|
|
54 7PY 0.02337 -0.03738 -0.01084 -0.06345 -0.00042
|
|
55 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 8PX -0.00021 0.00404 0.00041 -0.00567 -0.01418
|
|
57 8PY 0.01351 -0.01950 -0.00482 -0.02985 -0.00105
|
|
58 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 9PX 0.00047 0.00422 0.00042 -0.00843 -0.09142
|
|
60 9PY 0.01166 -0.01955 -0.00445 -0.02580 0.00186
|
|
61 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 10D 0 -0.00113 0.00069 0.00043 0.00282 0.00002
|
|
63 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 10D+2 -0.00204 0.00139 0.00077 0.00502 0.00007
|
|
66 10D-2 -0.00001 -0.00024 0.00003 0.00025 0.00074
|
|
67 11D 0 -0.00042 0.00108 0.00067 0.00361 -0.00122
|
|
68 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 11D+2 -0.00148 0.00342 0.00129 0.00710 -0.00022
|
|
71 11D-2 0.00049 -0.00131 -0.00001 0.00010 -0.00085
|
|
72 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 12F+1 -0.00003 0.00007 0.00000 0.00005 0.00057
|
|
74 12F-1 0.00035 -0.00093 0.00011 0.00072 -0.00012
|
|
75 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 12F+3 -0.00009 0.00021 -0.00001 0.00009 0.00161
|
|
78 12F-3 0.00022 -0.00068 0.00019 0.00118 0.00014
|
|
51 52 53 54 55
|
|
51 6PY 0.97648
|
|
52 6PZ 0.00000 1.01775
|
|
53 7PX -0.00170 0.00000 0.32045
|
|
54 7PY -0.07532 0.00000 0.00173 0.14228
|
|
55 7PZ 0.00000 -0.15442 0.00000 0.00000 0.32223
|
|
56 8PX -0.00076 0.00000 0.14907 0.00051 0.00000
|
|
57 8PY 0.03023 0.00000 0.00250 0.06149 0.00000
|
|
58 8PZ 0.00000 -0.01492 0.00000 0.00000 0.15044
|
|
59 9PX -0.00064 0.00000 0.20017 0.00038 0.00000
|
|
60 9PY -0.02257 0.00000 -0.00390 0.05010 0.00000
|
|
61 9PZ 0.00000 -0.09154 0.00000 0.00000 0.20046
|
|
62 10D 0 0.00343 0.00000 -0.00003 -0.00822 0.00000
|
|
63 10D+1 0.00000 0.00002 0.00000 0.00000 -0.00011
|
|
64 10D-1 0.00000 0.00126 0.00000 0.00000 -0.00118
|
|
65 10D+2 0.00598 0.00000 -0.00029 -0.01433 0.00000
|
|
66 10D-2 0.00038 0.00000 0.00005 -0.00100 0.00000
|
|
67 11D 0 0.00582 0.00000 0.00259 -0.01071 0.00000
|
|
68 11D+1 0.00000 0.00110 0.00000 0.00000 -0.00234
|
|
69 11D-1 0.00000 0.00097 0.00000 0.00000 -0.00326
|
|
70 11D+2 0.00965 0.00000 0.00051 -0.01745 0.00000
|
|
71 11D-2 0.00132 0.00000 0.00075 -0.00280 0.00000
|
|
72 12F 0 0.00000 0.00107 0.00000 0.00000 -0.00245
|
|
73 12F+1 -0.00007 0.00000 -0.00130 0.00018 0.00000
|
|
74 12F-1 0.00218 0.00000 0.00025 -0.00447 0.00000
|
|
75 12F+2 0.00000 0.00113 0.00000 0.00000 -0.00259
|
|
76 12F-2 0.00000 0.00022 0.00000 0.00000 -0.00049
|
|
77 12F+3 -0.00026 0.00000 -0.00369 0.00062 0.00000
|
|
78 12F-3 0.00267 0.00000 -0.00032 -0.00540 0.00000
|
|
56 57 58 59 60
|
|
56 8PX 0.07283
|
|
57 8PY 0.00102 0.03084
|
|
58 8PZ 0.00000 0.00000 0.07370
|
|
59 9PX 0.09344 0.00121 0.00000 0.12581
|
|
60 9PY -0.00195 0.02192 0.00000 -0.00266 0.01819
|
|
61 9PZ 0.00000 0.00000 0.09389 0.00000 0.00000
|
|
62 10D 0 0.00000 -0.00361 0.00000 0.00006 -0.00277
|
|
63 10D+1 0.00000 0.00000 -0.00005 0.00000 0.00000
|
|
64 10D-1 0.00000 0.00000 -0.00052 0.00000 0.00000
|
|
65 10D+2 -0.00011 -0.00630 0.00000 0.00000 -0.00484
|
|
66 10D-2 0.00004 -0.00041 0.00000 -0.00040 -0.00038
|
|
67 11D 0 0.00123 -0.00459 0.00000 0.00169 -0.00370
|
|
68 11D+1 0.00000 0.00000 -0.00109 0.00000 0.00000
|
|
69 11D-1 0.00000 0.00000 -0.00158 0.00000 0.00000
|
|
70 11D+2 0.00028 -0.00752 0.00000 0.00055 -0.00597
|
|
71 11D-2 0.00028 -0.00115 0.00000 -0.00019 -0.00103
|
|
72 12F 0 0.00000 0.00000 -0.00114 0.00000 0.00000
|
|
73 12F+1 -0.00061 0.00007 0.00000 -0.00075 0.00008
|
|
74 12F-1 0.00012 -0.00193 0.00000 0.00019 -0.00148
|
|
75 12F+2 0.00000 0.00000 -0.00121 0.00000 0.00000
|
|
76 12F-2 0.00000 0.00000 -0.00023 0.00000 0.00000
|
|
77 12F+3 -0.00171 0.00023 0.00000 -0.00205 0.00028
|
|
78 12F-3 -0.00014 -0.00234 0.00000 -0.00012 -0.00177
|
|
61 62 63 64 65
|
|
61 9PZ 0.12593
|
|
62 10D 0 0.00000 0.00051
|
|
63 10D+1 -0.00007 0.00000 0.00000
|
|
64 10D-1 -0.00147 0.00000 0.00000 0.00046
|
|
65 10D+2 0.00000 0.00089 0.00000 0.00000 0.00155
|
|
66 10D-2 0.00000 0.00003 0.00000 0.00000 0.00004
|
|
67 11D 0 0.00000 0.00065 0.00000 0.00000 0.00113
|
|
68 11D+1 -0.00139 0.00000 0.00000 -0.00003 0.00000
|
|
69 11D-1 -0.00318 0.00000 0.00000 0.00072 0.00000
|
|
70 11D+2 0.00000 0.00106 0.00000 0.00000 0.00185
|
|
71 11D-2 0.00000 0.00012 0.00000 0.00000 0.00018
|
|
72 12F 0 -0.00125 0.00000 0.00000 -0.00016 0.00000
|
|
73 12F+1 0.00000 -0.00001 0.00000 0.00000 -0.00001
|
|
74 12F-1 0.00000 0.00028 0.00000 0.00000 0.00049
|
|
75 12F+2 -0.00127 0.00000 0.00000 -0.00020 0.00000
|
|
76 12F-2 -0.00028 0.00000 0.00000 -0.00001 0.00000
|
|
77 12F+3 0.00000 -0.00002 0.00000 0.00000 -0.00003
|
|
78 12F-3 0.00000 0.00035 0.00000 0.00000 0.00061
|
|
66 67 68 69 70
|
|
66 10D-2 0.00027
|
|
67 11D 0 0.00006 0.00085
|
|
68 11D+1 0.00000 0.00000 0.00002
|
|
69 11D-1 0.00000 0.00000 -0.00004 0.00112
|
|
70 11D+2 0.00003 0.00136 0.00000 0.00000 0.00224
|
|
71 11D-2 0.00042 0.00020 0.00000 0.00000 0.00020
|
|
72 12F 0 0.00000 0.00000 0.00003 -0.00023 0.00000
|
|
73 12F+1 -0.00004 -0.00002 0.00000 0.00000 -0.00001
|
|
74 12F-1 0.00002 0.00036 0.00000 0.00000 0.00059
|
|
75 12F+2 0.00000 0.00000 0.00004 -0.00030 0.00000
|
|
76 12F-2 0.00000 0.00000 0.00000 -0.00002 0.00000
|
|
77 12F+3 -0.00015 -0.00007 0.00000 0.00000 -0.00003
|
|
78 12F-3 0.00000 0.00043 0.00000 0.00000 0.00072
|
|
71 72 73 74 75
|
|
71 11D-2 0.00067
|
|
72 12F 0 0.00000 0.00008
|
|
73 12F+1 -0.00007 0.00000 0.00001
|
|
74 12F-1 0.00008 0.00000 -0.00001 0.00016
|
|
75 12F+2 0.00000 0.00010 0.00000 0.00000 0.00012
|
|
76 12F-2 0.00000 0.00001 0.00000 0.00000 0.00001
|
|
77 12F+3 -0.00025 0.00000 0.00004 -0.00002 0.00000
|
|
78 12F-3 0.00006 0.00000 0.00000 0.00020 0.00000
|
|
76 77 78
|
|
76 12F-2 0.00000
|
|
77 12F+3 0.00000 0.00013
|
|
78 12F-3 0.00000 0.00000 0.00024
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 O 1S 1.00051
|
|
2 2S -0.12235 0.28473
|
|
3 3S 0.01047 0.07872 0.02392
|
|
4 4S -0.07677 0.19843 0.05608 0.16253
|
|
5 5PX -0.01130 0.02885 0.00926 0.06525 0.09744
|
|
6 5PY -0.01016 0.02225 0.00816 0.02291 0.00727
|
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PX -0.00964 0.03257 0.01073 0.07817 0.11964
|
|
9 6PY -0.00819 0.02240 0.00900 0.02580 0.00922
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PX -0.01214 0.03333 0.01053 0.05512 0.07045
|
|
12 7PY -0.00909 0.02187 0.00787 0.02464 0.01576
|
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8D 0 0.00021 -0.00029 -0.00003 0.00070 0.00168
|
|
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 -0.00017 0.00060 0.00020 -0.00064 -0.00264
|
|
18 8D-2 0.00033 -0.00085 -0.00026 -0.00059 0.00016
|
|
19 9D 0 0.00088 -0.00104 -0.00010 0.00128 0.00342
|
|
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 -0.00008 -0.00041 0.00002 -0.00199 -0.00530
|
|
23 9D-2 0.00137 -0.00323 -0.00101 -0.00425 -0.00355
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 10F+1 -0.00014 0.00014 0.00002 -0.00044 -0.00112
|
|
26 10F-1 -0.00012 0.00027 0.00003 0.00003 -0.00001
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00028 -0.00054 -0.00015 -0.00051 -0.00022
|
|
30 10F-3 -0.00041 0.00094 0.00023 0.00043 -0.00019
|
|
31 2 H 1S -0.01179 0.02809 0.00739 -0.00500 -0.05054
|
|
32 2S -0.00411 0.00836 0.00174 -0.03321 -0.08279
|
|
33 3S 0.00021 -0.00175 -0.00038 -0.00653 -0.01278
|
|
34 4PX -0.00200 0.00546 0.00149 0.00124 -0.00499
|
|
35 4PY 0.00014 -0.00057 -0.00009 0.00057 0.00167
|
|
36 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 5PX -0.00132 0.00408 0.00115 -0.00210 -0.00981
|
|
38 5PY -0.00062 0.00156 0.00059 0.00385 0.00495
|
|
39 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 6D 0 0.00013 -0.00022 -0.00005 0.00050 0.00131
|
|
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 6D+2 -0.00054 0.00106 0.00029 0.00008 -0.00138
|
|
44 6D-2 0.00002 -0.00012 -0.00001 0.00036 0.00079
|
|
45 3 Cl 1S 0.00065 -0.00162 -0.00066 -0.00538 -0.00016
|
|
46 2S -0.00257 0.00700 0.00266 0.01975 -0.00020
|
|
47 3S 0.00613 -0.01452 -0.00594 -0.03877 -0.00278
|
|
48 4S 0.00141 -0.00444 -0.00136 -0.00576 0.00024
|
|
49 5S 0.00778 -0.02029 -0.00600 -0.02864 0.00314
|
|
50 6PX -0.00090 0.00203 0.00087 0.00004 0.00610
|
|
51 6PY 0.00453 -0.01176 -0.00207 -0.00219 0.00183
|
|
52 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 7PX 0.00226 -0.00477 -0.00212 -0.00068 -0.01452
|
|
54 7PY -0.00632 0.01720 0.00208 0.00562 -0.00529
|
|
55 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 8PX 0.00107 -0.00233 -0.00103 -0.00069 -0.00731
|
|
57 8PY -0.00351 0.00822 0.00110 0.00366 -0.00182
|
|
58 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 9PX 0.00239 -0.00593 -0.00224 -0.00637 -0.01758
|
|
60 9PY 0.00123 -0.00374 -0.00196 -0.00397 -0.00180
|
|
61 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 10D 0 0.00151 -0.00382 -0.00090 -0.00222 -0.00007
|
|
63 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 10D+2 0.00260 -0.00658 -0.00155 -0.00405 -0.00055
|
|
66 10D-2 -0.00072 0.00203 0.00065 0.00379 0.00504
|
|
67 11D 0 0.00119 -0.00340 -0.00074 -0.00171 0.00010
|
|
68 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 11D+2 0.00246 -0.00691 -0.00161 -0.00444 -0.00093
|
|
71 11D-2 -0.00126 0.00351 0.00113 0.00618 0.00767
|
|
72 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 12F+1 0.00010 -0.00028 -0.00009 -0.00058 -0.00071
|
|
74 12F-1 0.00071 -0.00225 -0.00054 -0.00118 0.00002
|
|
75 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
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68 11D+1 -0.00139 0.00000 0.00000 -0.00003 0.00000
|
|
69 11D-1 -0.00318 0.00000 0.00000 0.00072 0.00000
|
|
70 11D+2 0.00000 0.00106 0.00000 0.00000 0.00185
|
|
71 11D-2 0.00000 0.00012 0.00000 0.00000 0.00018
|
|
72 12F 0 -0.00125 0.00000 0.00000 -0.00016 0.00000
|
|
73 12F+1 0.00000 -0.00001 0.00000 0.00000 -0.00001
|
|
74 12F-1 0.00000 0.00028 0.00000 0.00000 0.00049
|
|
75 12F+2 -0.00127 0.00000 0.00000 -0.00020 0.00000
|
|
76 12F-2 -0.00028 0.00000 0.00000 -0.00001 0.00000
|
|
77 12F+3 0.00000 -0.00002 0.00000 0.00000 -0.00003
|
|
78 12F-3 0.00000 0.00035 0.00000 0.00000 0.00061
|
|
66 67 68 69 70
|
|
66 10D-2 0.00027
|
|
67 11D 0 0.00006 0.00085
|
|
68 11D+1 0.00000 0.00000 0.00002
|
|
69 11D-1 0.00000 0.00000 -0.00004 0.00112
|
|
70 11D+2 0.00003 0.00136 0.00000 0.00000 0.00224
|
|
71 11D-2 0.00042 0.00020 0.00000 0.00000 0.00020
|
|
72 12F 0 0.00000 0.00000 0.00003 -0.00023 0.00000
|
|
73 12F+1 -0.00004 -0.00002 0.00000 0.00000 -0.00001
|
|
74 12F-1 0.00002 0.00036 0.00000 0.00000 0.00059
|
|
75 12F+2 0.00000 0.00000 0.00004 -0.00030 0.00000
|
|
76 12F-2 0.00000 0.00000 0.00000 -0.00002 0.00000
|
|
77 12F+3 -0.00015 -0.00007 0.00000 0.00000 -0.00003
|
|
78 12F-3 0.00000 0.00043 0.00000 0.00000 0.00072
|
|
71 72 73 74 75
|
|
71 11D-2 0.00067
|
|
72 12F 0 0.00000 0.00008
|
|
73 12F+1 -0.00007 0.00000 0.00001
|
|
74 12F-1 0.00008 0.00000 -0.00001 0.00016
|
|
75 12F+2 0.00000 0.00010 0.00000 0.00000 0.00012
|
|
76 12F-2 0.00000 0.00001 0.00000 0.00000 0.00001
|
|
77 12F+3 -0.00025 0.00000 0.00004 -0.00002 0.00000
|
|
78 12F-3 0.00006 0.00000 0.00000 0.00020 0.00000
|
|
76 77 78
|
|
76 12F-2 0.00000
|
|
77 12F+3 0.00000 0.00013
|
|
78 12F-3 0.00000 0.00000 0.00024
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 O 1S 2.00102
|
|
2 2S -0.02511 0.56946
|
|
3 3S 0.01109 0.11879 0.04784
|
|
4 4S -0.02270 0.32916 0.05870 0.32507
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.19488
|
|
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 0.14361
|
|
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 0.02877
|
|
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 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 H 1S -0.00027 0.01210 0.00121 -0.00311 0.00965
|
|
32 2S -0.00053 0.00738 0.00086 -0.04114 0.02009
|
|
33 3S 0.00002 -0.00147 -0.00017 -0.00902 0.00096
|
|
34 4PX -0.00012 0.00305 0.00051 0.00046 0.00199
|
|
35 4PY 0.00000 0.00007 0.00001 -0.00005 0.00018
|
|
36 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 5PX -0.00034 0.00477 0.00098 -0.00208 0.00266
|
|
38 5PY 0.00003 -0.00040 -0.00011 -0.00084 0.00056
|
|
39 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 6D 0 -0.00001 0.00006 0.00002 -0.00005 0.00036
|
|
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 6D+2 -0.00009 0.00048 0.00015 0.00001 0.00056
|
|
44 6D-2 0.00000 0.00003 0.00000 -0.00003 0.00021
|
|
45 3 Cl 1S 0.00000 0.00000 0.00000 -0.00005 0.00000
|
|
46 2S 0.00000 0.00003 0.00000 0.00133 0.00000
|
|
47 3S 0.00004 -0.00214 -0.00027 -0.01586 0.00000
|
|
48 4S 0.00000 -0.00014 0.00000 -0.00111 0.00000
|
|
49 5S 0.00033 -0.00744 -0.00106 -0.02038 0.00000
|
|
50 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 6PY 0.00000 -0.00005 0.00000 -0.00008 0.00000
|
|
52 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 7PX 0.00000 0.00000 0.00000 0.00000 -0.00034
|
|
54 7PY -0.00022 0.00671 0.00035 0.00359 0.00000
|
|
55 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 8PX 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
57 8PY 0.00000 0.00062 0.00001 0.00084 0.00000
|
|
58 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 9PX 0.00000 0.00000 0.00000 0.00000 -0.00116
|
|
60 9PY 0.00014 -0.00301 -0.00087 -0.00465 0.00000
|
|
61 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 10D 0 0.00000 0.00021 0.00001 0.00017 0.00000
|
|
63 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 10D+2 0.00000 0.00062 0.00003 0.00055 0.00000
|
|
66 10D-2 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
67 11D 0 -0.00006 0.00108 0.00014 0.00053 0.00000
|
|
68 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 11D+2 -0.00020 0.00379 0.00051 0.00240 0.00000
|
|
71 11D-2 0.00000 0.00000 0.00000 0.00000 0.00072
|
|
72 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 12F+1 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
74 12F-1 -0.00001 0.00038 0.00004 0.00012 0.00000
|
|
75 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 12F+3 0.00000 0.00000 0.00000 0.00000 0.00012
|
|
78 12F-3 -0.00002 0.00070 0.00009 0.00026 0.00000
|
|
6 7 8 9 10
|
|
6 5PY 0.12809
|
|
7 5PZ 0.00000 0.27130
|
|
8 6PX 0.00000 0.00000 0.29388
|
|
9 6PY 0.10232 0.00000 0.00000 0.22732
|
|
10 6PZ 0.00000 0.20613 0.00000 0.00000 0.43482
|
|
11 7PX 0.00000 0.00000 0.11256 0.00000 0.00000
|
|
12 7PY 0.02264 0.00000 0.00000 0.09580 0.00000
|
|
13 7PZ 0.00000 0.05508 0.00000 0.00000 0.22181
|
|
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 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 H 1S 0.00039 0.00000 0.04759 0.00195 0.00000
|
|
32 2S 0.00073 0.00000 0.08131 0.00313 0.00000
|
|
33 3S 0.00016 0.00000 0.00475 0.00084 0.00000
|
|
34 4PX 0.00013 0.00000 0.00446 0.00036 0.00000
|
|
35 4PY 0.00010 0.00000 0.00049 0.00069 0.00000
|
|
36 4PZ 0.00000 0.00031 0.00000 0.00000 0.00165
|
|
37 5PX 0.00043 0.00000 0.00560 0.00136 0.00000
|
|
38 5PY 0.00081 0.00000 0.00165 0.00358 0.00000
|
|
39 5PZ 0.00000 0.00276 0.00000 0.00000 0.01122
|
|
40 6D 0 0.00001 0.00000 0.00027 0.00001 0.00000
|
|
41 6D+1 0.00000 0.00064 0.00000 0.00000 0.00170
|
|
42 6D-1 0.00000 0.00002 0.00000 0.00000 0.00007
|
|
43 6D+2 0.00019 0.00000 0.00034 0.00037 0.00000
|
|
44 6D-2 0.00016 0.00000 0.00025 0.00050 0.00000
|
|
45 3 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 2S 0.00000 0.00000 0.00000 -0.00009 0.00000
|
|
47 3S 0.00077 0.00000 0.00000 0.00675 0.00000
|
|
48 4S -0.00001 0.00000 0.00000 -0.00019 0.00000
|
|
49 5S -0.00111 0.00000 0.00000 -0.00618 0.00000
|
|
50 6PX 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
51 6PY 0.00000 0.00000 0.00000 -0.00083 0.00000
|
|
52 6PZ 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
53 7PX 0.00000 0.00000 -0.00255 0.00000 0.00000
|
|
54 7PY 0.01221 0.00000 0.00000 0.06657 0.00000
|
|
55 7PZ 0.00000 -0.00049 0.00000 0.00000 -0.00310
|
|
56 8PX 0.00000 0.00000 -0.00023 0.00000 0.00000
|
|
57 8PY 0.00046 0.00000 0.00000 0.00963 0.00000
|
|
58 8PZ 0.00000 -0.00001 0.00000 0.00000 -0.00027
|
|
59 9PX 0.00000 0.00000 -0.00631 0.00000 0.00000
|
|
60 9PY 0.00329 0.00000 0.00000 0.01542 0.00000
|
|
61 9PZ 0.00000 -0.00169 0.00000 0.00000 -0.00861
|
|
62 10D 0 0.00007 0.00000 0.00000 0.00082 0.00000
|
|
63 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 10D-1 0.00000 0.00003 0.00000 0.00000 0.00062
|
|
65 10D+2 0.00020 0.00000 0.00000 0.00249 0.00000
|
|
66 10D-2 0.00000 0.00000 0.00038 0.00000 0.00000
|
|
67 11D 0 0.00077 0.00000 0.00000 0.00285 0.00000
|
|
68 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 11D-1 0.00000 0.00116 0.00000 0.00000 0.00600
|
|
70 11D+2 0.00212 0.00000 0.00000 0.00780 0.00000
|
|
71 11D-2 0.00000 0.00000 0.00363 0.00000 0.00000
|
|
72 12F 0 0.00000 0.00007 0.00000 0.00000 0.00049
|
|
73 12F+1 0.00000 0.00000 0.00005 0.00000 0.00000
|
|
74 12F-1 0.00026 0.00000 0.00000 0.00099 0.00000
|
|
75 12F+2 0.00000 0.00012 0.00000 0.00000 0.00081
|
|
76 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 12F+3 0.00000 0.00000 0.00075 0.00000 0.00000
|
|
78 12F-3 0.00040 0.00000 0.00000 0.00150 0.00000
|
|
11 12 13 14 15
|
|
11 7PX 0.10969
|
|
12 7PY 0.00000 0.09949
|
|
13 7PZ 0.00000 0.00000 0.27161
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00008
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00004
|
|
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 0.00010 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00007
|
|
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 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 H 1S 0.02935 0.00057 0.00000 0.00011 0.00000
|
|
32 2S 0.06932 0.00105 0.00000 0.00008 0.00000
|
|
33 3S 0.00622 0.00116 0.00000 0.00000 0.00000
|
|
34 4PX 0.00023 0.00006 0.00000 0.00002 0.00000
|
|
35 4PY 0.00015 0.00061 0.00000 0.00000 0.00000
|
|
36 4PZ 0.00000 0.00000 0.00148 0.00000 0.00001
|
|
37 5PX -0.00076 0.00056 0.00000 0.00000 0.00000
|
|
38 5PY 0.00079 0.00390 0.00000 0.00000 0.00000
|
|
39 5PZ 0.00000 0.00000 0.01294 0.00000 0.00003
|
|
40 6D 0 -0.00006 0.00000 0.00000 0.00000 0.00000
|
|
41 6D+1 0.00000 0.00000 0.00065 0.00000 0.00001
|
|
42 6D-1 0.00000 0.00000 0.00002 0.00000 0.00000
|
|
43 6D+2 -0.00012 0.00006 0.00000 0.00000 0.00000
|
|
44 6D-2 0.00001 0.00019 0.00000 0.00000 0.00000
|
|
45 3 Cl 1S 0.00000 -0.00002 0.00000 0.00000 0.00000
|
|
46 2S 0.00000 0.00103 0.00000 0.00000 0.00000
|
|
47 3S 0.00000 -0.00105 0.00000 0.00002 0.00000
|
|
48 4S 0.00000 -0.00186 0.00000 0.00000 0.00000
|
|
49 5S 0.00000 -0.02262 0.00000 0.00000 0.00000
|
|
50 6PX 0.00038 0.00000 0.00000 0.00000 0.00000
|
|
51 6PY 0.00000 -0.00278 0.00000 0.00000 0.00000
|
|
52 6PZ 0.00000 0.00000 0.00047 0.00000 0.00000
|
|
53 7PX -0.01522 0.00000 0.00000 0.00000 0.00000
|
|
54 7PY 0.00000 0.06377 0.00000 0.00005 0.00000
|
|
55 7PZ 0.00000 0.00000 -0.01906 0.00000 0.00000
|
|
56 8PX -0.00264 0.00000 0.00000 0.00000 0.00000
|
|
57 8PY 0.00000 0.01460 0.00000 0.00000 0.00000
|
|
58 8PZ 0.00000 0.00000 -0.00330 0.00000 0.00000
|
|
59 9PX -0.02225 0.00000 0.00000 0.00000 0.00000
|
|
60 9PY 0.00000 0.01559 0.00000 0.00000 0.00000
|
|
61 9PZ 0.00000 0.00000 -0.03179 0.00000 0.00000
|
|
62 10D 0 0.00000 0.00037 0.00000 0.00000 0.00000
|
|
63 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 10D-1 0.00000 0.00000 0.00136 0.00000 0.00000
|
|
65 10D+2 0.00000 0.00110 0.00000 0.00000 0.00000
|
|
66 10D-2 0.00064 0.00000 0.00000 0.00000 0.00000
|
|
67 11D 0 0.00000 0.00085 0.00000 0.00000 0.00000
|
|
68 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 11D-1 0.00000 0.00000 0.00844 0.00000 0.00000
|
|
70 11D+2 0.00000 0.00234 0.00000 0.00000 0.00000
|
|
71 11D-2 0.00392 0.00000 0.00000 0.00000 0.00000
|
|
72 12F 0 0.00000 0.00000 0.00036 0.00000 0.00000
|
|
73 12F+1 0.00003 0.00000 0.00000 0.00000 0.00000
|
|
74 12F-1 0.00000 0.00006 0.00000 0.00000 0.00000
|
|
75 12F+2 0.00000 0.00000 0.00061 0.00000 0.00000
|
|
76 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 12F+3 0.00040 0.00000 0.00000 0.00000 0.00000
|
|
78 12F-3 0.00000 0.00009 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
16 8D-1 0.00002
|
|
17 8D+2 0.00000 0.00028
|
|
18 8D-2 0.00000 0.00000 0.00005
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00068
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00043
|
|
21 9D-1 0.00006 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00036 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00008 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 H 1S 0.00000 0.00037 0.00003 0.00073 0.00000
|
|
32 2S 0.00000 0.00026 0.00002 0.00055 0.00000
|
|
33 3S 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
34 4PX 0.00000 0.00007 0.00001 0.00003 0.00000
|
|
35 4PY 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
36 4PZ 0.00000 0.00000 0.00000 0.00000 0.00011
|
|
37 5PX 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
38 5PY 0.00000 0.00000 0.00001 -0.00001 0.00000
|
|
39 5PZ 0.00000 0.00000 0.00000 0.00000 0.00040
|
|
40 6D 0 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00006
|
|
42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 6D+2 0.00000 0.00001 0.00001 0.00000 0.00000
|
|
44 6D-2 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
45 3 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 2S 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
47 3S 0.00000 0.00006 0.00000 0.00041 0.00000
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67 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 52 53 54 55
|
|
51 6PY 1.95296
|
|
52 6PZ 0.00000 2.03550
|
|
53 7PX 0.00000 0.00000 0.64089
|
|
54 7PY -0.02337 0.00000 0.00000 0.28456
|
|
55 7PZ 0.00000 -0.04792 0.00000 0.00000 0.64447
|
|
56 8PX 0.00000 0.00000 0.22039 0.00000 0.00000
|
|
57 8PY 0.02757 0.00000 0.00000 0.09091 0.00000
|
|
58 8PZ 0.00000 -0.01361 0.00000 0.00000 0.22242
|
|
59 9PX 0.00000 0.00000 0.28372 0.00000 0.00000
|
|
60 9PY -0.00256 0.00000 0.00000 0.07101 0.00000
|
|
61 9PZ 0.00000 -0.01038 0.00000 0.00000 0.28413
|
|
62 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 57 58 59 60
|
|
56 8PX 0.14566
|
|
57 8PY 0.00000 0.06167
|
|
58 8PZ 0.00000 0.00000 0.14741
|
|
59 9PX 0.05957 0.00000 0.00000 0.25163
|
|
60 9PY 0.00000 0.01398 0.00000 0.00000 0.03638
|
|
61 9PZ 0.00000 0.00000 0.05986 0.00000 0.00000
|
|
62 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 62 63 64 65
|
|
61 9PZ 0.25185
|
|
62 10D 0 0.00000 0.00102
|
|
63 10D+1 0.00000 0.00000 0.00000
|
|
64 10D-1 0.00000 0.00000 0.00000 0.00093
|
|
65 10D+2 0.00000 0.00000 0.00000 0.00000 0.00310
|
|
66 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 11D 0 0.00000 0.00077 0.00000 0.00000 0.00000
|
|
68 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 11D-1 0.00000 0.00000 0.00000 0.00086 0.00000
|
|
70 11D+2 0.00000 0.00000 0.00000 0.00000 0.00222
|
|
71 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 67 68 69 70
|
|
66 10D-2 0.00054
|
|
67 11D 0 0.00000 0.00171
|
|
68 11D+1 0.00000 0.00000 0.00004
|
|
69 11D-1 0.00000 0.00000 0.00000 0.00224
|
|
70 11D+2 0.00000 0.00000 0.00000 0.00000 0.00448
|
|
71 11D-2 0.00050 0.00000 0.00000 0.00000 0.00000
|
|
72 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 72 73 74 75
|
|
71 11D-2 0.00134
|
|
72 12F 0 0.00000 0.00016
|
|
73 12F+1 0.00000 0.00000 0.00002
|
|
74 12F-1 0.00000 0.00000 0.00000 0.00033
|
|
75 12F+2 0.00000 0.00000 0.00000 0.00000 0.00024
|
|
76 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 77 78
|
|
76 12F-2 0.00000
|
|
77 12F+3 0.00000 0.00026
|
|
78 12F-3 0.00000 0.00000 0.00049
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 O 1S 1.96301 0.98151 0.98151 0.00000
|
|
2 2S 1.01972 0.50986 0.50986 0.00000
|
|
3 3S 0.23885 0.11943 0.11943 0.00000
|
|
4 4S 0.60207 0.30103 0.30103 0.00000
|
|
5 5PX 0.40383 0.20192 0.20192 0.00000
|
|
6 5PY 0.27560 0.13780 0.13780 0.00000
|
|
7 5PZ 0.53545 0.26772 0.26772 0.00000
|
|
8 6PX 0.69250 0.34625 0.34625 0.00000
|
|
9 6PY 0.54578 0.27289 0.27289 0.00000
|
|
10 6PZ 0.87335 0.43668 0.43668 0.00000
|
|
11 7PX 0.32139 0.16070 0.16070 0.00000
|
|
12 7PY 0.29758 0.14879 0.14879 0.00000
|
|
13 7PZ 0.52068 0.26034 0.26034 0.00000
|
|
14 8D 0 0.00049 0.00025 0.00025 0.00000
|
|
15 8D+1 0.00016 0.00008 0.00008 0.00000
|
|
16 8D-1 0.00017 0.00009 0.00009 0.00000
|
|
17 8D+2 0.00174 0.00087 0.00087 0.00000
|
|
18 8D-2 0.00033 0.00016 0.00016 0.00000
|
|
19 9D 0 0.00440 0.00220 0.00220 0.00000
|
|
20 9D+1 0.00107 0.00054 0.00054 0.00000
|
|
21 9D-1 0.00363 0.00181 0.00181 0.00000
|
|
22 9D+2 0.01486 0.00743 0.00743 0.00000
|
|
23 9D-2 0.00411 0.00206 0.00206 0.00000
|
|
24 10F 0 0.00017 0.00009 0.00009 0.00000
|
|
25 10F+1 0.00028 0.00014 0.00014 0.00000
|
|
26 10F-1 0.00033 0.00017 0.00017 0.00000
|
|
27 10F+2 0.00008 0.00004 0.00004 0.00000
|
|
28 10F-2 0.00001 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00015 0.00008 0.00008 0.00000
|
|
30 10F-3 0.00027 0.00014 0.00014 0.00000
|
|
31 2 H 1S 0.24705 0.12352 0.12352 0.00000
|
|
32 2S 0.38359 0.19180 0.19180 0.00000
|
|
33 3S 0.02701 0.01351 0.01351 0.00000
|
|
34 4PX 0.01311 0.00655 0.00655 0.00000
|
|
35 4PY 0.00301 0.00151 0.00151 0.00000
|
|
36 4PZ 0.00409 0.00205 0.00205 0.00000
|
|
37 5PX 0.01516 0.00758 0.00758 0.00000
|
|
38 5PY 0.01761 0.00880 0.00880 0.00000
|
|
39 5PZ 0.02922 0.01461 0.01461 0.00000
|
|
40 6D 0 0.00068 0.00034 0.00034 0.00000
|
|
41 6D+1 0.00310 0.00155 0.00155 0.00000
|
|
42 6D-1 0.00016 0.00008 0.00008 0.00000
|
|
43 6D+2 0.00211 0.00106 0.00106 0.00000
|
|
44 6D-2 0.00153 0.00076 0.00076 0.00000
|
|
45 3 Cl 1S 1.99998 0.99999 0.99999 0.00000
|
|
46 2S 1.90419 0.95210 0.95210 0.00000
|
|
47 3S 1.17154 0.58577 0.58577 0.00000
|
|
48 4S 0.19585 0.09793 0.09793 0.00000
|
|
49 5S 0.68149 0.34074 0.34074 0.00000
|
|
50 6PX 1.96390 0.98195 0.98195 0.00000
|
|
51 6PY 1.95083 0.97541 0.97541 0.00000
|
|
52 6PZ 1.96405 0.98203 0.98203 0.00000
|
|
53 7PX 1.07993 0.53996 0.53996 0.00000
|
|
54 7PY 0.57200 0.28600 0.28600 0.00000
|
|
55 7PZ 1.08203 0.54101 0.54101 0.00000
|
|
56 8PX 0.40994 0.20497 0.20497 0.00000
|
|
57 8PY 0.22069 0.11035 0.11035 0.00000
|
|
58 8PZ 0.41274 0.20637 0.20637 0.00000
|
|
59 9PX 0.54802 0.27401 0.27401 0.00000
|
|
60 9PY 0.13323 0.06661 0.06661 0.00000
|
|
61 9PZ 0.54357 0.27178 0.27178 0.00000
|
|
62 10D 0 0.00352 0.00176 0.00176 0.00000
|
|
63 10D+1 0.00000 0.00000 0.00000 0.00000
|
|
64 10D-1 0.00388 0.00194 0.00194 0.00000
|
|
65 10D+2 0.01055 0.00528 0.00528 0.00000
|
|
66 10D-2 0.00236 0.00118 0.00118 0.00000
|
|
67 11D 0 0.00840 0.00420 0.00420 0.00000
|
|
68 11D+1 0.00005 0.00003 0.00003 0.00000
|
|
69 11D-1 0.01928 0.00964 0.00964 0.00000
|
|
70 11D+2 0.02473 0.01237 0.01237 0.00000
|
|
71 11D-2 0.01276 0.00638 0.00638 0.00000
|
|
72 12F 0 0.00117 0.00058 0.00058 0.00000
|
|
73 12F+1 0.00014 0.00007 0.00007 0.00000
|
|
74 12F-1 0.00224 0.00112 0.00112 0.00000
|
|
75 12F+2 0.00189 0.00094 0.00094 0.00000
|
|
76 12F-2 0.00001 0.00000 0.00000 0.00000
|
|
77 12F+3 0.00194 0.00097 0.00097 0.00000
|
|
78 12F-3 0.00361 0.00181 0.00181 0.00000
|
|
Condensed to atoms (all electrons):
|
|
1 2 3
|
|
1 O 7.898342 0.327173 0.096550
|
|
2 H 0.327173 0.445951 -0.025692
|
|
3 Cl 0.096550 -0.025692 16.859647
|
|
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 -0.322064 0.000000
|
|
2 H 0.252569 0.000000
|
|
3 Cl 0.069496 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 -0.069496 0.000000
|
|
3 Cl 0.069496 0.000000
|
|
Electronic spatial extent (au): <R**2>= 105.2017
|
|
Charge= 0.0000 electrons
|
|
Dipole moment (field-independent basis, Debye):
|
|
X= -1.6553 Y= 0.2162 Z= 0.0000 Tot= 1.6694
|
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -16.8667 YY= -16.5219 ZZ= -19.1381
|
|
XY= -2.6324 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= 0.6422 YY= 0.9870 ZZ= -1.6292
|
|
XY= -2.6324 XZ= 0.0000 YZ= 0.0000
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
|
XXX= -2.4472 YYY= 1.0457 ZZZ= 0.0000 XYY= -3.6435
|
|
XXY= 3.8309 XXZ= 0.0000 XZZ= -0.2295 YZZ= 0.9592
|
|
YYZ= 0.0000 XYZ= 0.0000
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|
XXXX= -18.5409 YYYY= -78.3807 ZZZZ= -19.0654 XXXY= -0.8146
|
|
XXXZ= 0.0000 YYYX= -3.5041 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -15.1465 XXZZ= -6.6026 YYZZ= -18.7295
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.5193
|
|
N-N= 5.073237965498D+01 E-N=-1.374737161991D+03 KE= 5.347548973430D+02
|
|
Symmetry A' KE= 4.839742951239D+02
|
|
Symmetry A" KE= 5.078060221908D+01
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 O -104.888901 137.136004
|
|
2 O -20.640683 29.201625
|
|
3 O -10.608808 21.796309
|
|
4 O -8.075941 20.607921
|
|
5 O -8.072897 20.668273
|
|
6 O -8.072752 20.669341
|
|
7 O -1.405196 2.650792
|
|
8 O -1.060355 3.103844
|
|
9 O -0.715677 2.050569
|
|
10 O -0.608954 2.187110
|
|
11 O -0.597495 2.343474
|
|
12 O -0.467954 2.428335
|
|
13 O -0.444428 2.533850
|
|
14 V 0.090959 1.873039
|
|
15 V 0.167305 1.151902
|
|
16 V 0.471050 1.638534
|
|
17 V 0.485449 1.374815
|
|
18 V 0.487525 1.357074
|
|
19 V 0.545183 1.400605
|
|
20 V 0.578984 1.776697
|
|
21 V 0.621417 1.656175
|
|
22 V 0.630970 1.337321
|
|
23 V 0.642310 1.603302
|
|
24 V 0.657509 1.717735
|
|
25 V 0.745672 1.440627
|
|
26 V 0.817678 1.669481
|
|
27 V 0.858568 2.006174
|
|
28 V 0.913135 1.229130
|
|
29 V 1.005538 2.333186
|
|
30 V 1.100250 1.858162
|
|
31 V 1.323318 2.290846
|
|
32 V 1.522262 2.795784
|
|
33 V 1.763803 2.616921
|
|
34 V 1.908073 2.797312
|
|
35 V 1.983764 2.574434
|
|
36 V 2.121750 3.085207
|
|
37 V 2.141134 3.976317
|
|
38 V 2.223823 4.100200
|
|
39 V 2.232516 4.055155
|
|
40 V 2.243443 4.057329
|
|
41 V 2.275502 4.153397
|
|
42 V 2.298206 3.903012
|
|
43 V 2.391535 3.181003
|
|
44 V 2.395400 3.249116
|
|
45 V 2.414242 3.226384
|
|
46 V 2.446402 4.030010
|
|
47 V 2.540380 8.128841
|
|
48 V 2.546094 7.705117
|
|
49 V 2.571994 5.601939
|
|
50 V 2.773113 4.105397
|
|
51 V 2.787021 4.165374
|
|
52 V 2.901119 4.390271
|
|
53 V 3.173380 7.021930
|
|
54 V 3.509947 3.958652
|
|
55 V 3.552348 4.229054
|
|
56 V 3.762628 5.552695
|
|
57 V 3.993159 5.105197
|
|
58 V 4.017303 6.297855
|
|
59 V 4.080560 6.426613
|
|
60 V 4.302731 5.193862
|
|
61 V 4.454414 6.762676
|
|
62 V 4.570229 11.467589
|
|
63 V 4.808629 7.842885
|
|
64 V 4.989367 9.357512
|
|
65 V 5.313924 8.227033
|
|
66 V 5.658241 6.683794
|
|
67 V 5.789045 7.304567
|
|
68 V 5.819072 6.763134
|
|
69 V 6.009043 8.297561
|
|
70 V 6.840676 9.256214
|
|
71 V 6.890060 9.085528
|
|
72 V 6.932090 9.425171
|
|
73 V 6.975998 10.739098
|
|
74 V 7.054505 8.352348
|
|
75 V 7.110728 9.337472
|
|
76 V 7.357103 9.594272
|
|
77 V 7.706848 10.695544
|
|
78 V 11.293504 28.501448
|
|
Total kinetic energy from orbitals= 5.347548973430D+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
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3 Cl(35) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
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Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
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---------------------------------------------------------------------------------
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No NMR shielding tensors so no spin-rotation constants.
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Leave Link 601 at Wed Mar 27 03:51:37 2019, MaxMem= 33554432 cpu: 0.2
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
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1\1\GINC-COMPUTE-7-2\SP\ROCCSD(T)-FC\CC-pVTZ\Cl1H1O1\LOOS\27-Mar-2019\
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0\\#p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,1\O\H,1,0.96804646\Cl,
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1,1.7074574,2,102.46612245\\Version=ES64L-G09RevD.01\State=1-A'\HF=-53
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4.9187937\MP2=-535.3575233\MP3=-535.3741343\PUHF=-534.9187937\PMP2-0=-
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535.3575233\MP4SDQ=-535.3777494\CCSD=-535.3765756\CCSD(T)=-535.3946688
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\RMSD=2.060e-09\PG=CS [SG(Cl1H1O1)]\\@
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THE WORLD IS NOT A HAMBURGER - YOU CAN'T HAVE IT YOUR WAY.
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Job cpu time: 0 days 0 hours 1 minutes 5.0 seconds.
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File lengths (MBytes): RWF= 178 Int= 0 D2E= 0 Chk= 2 Scr= 1
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Normal termination of Gaussian 09 at Wed Mar 27 03:51:37 2019.
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