12043 lines
815 KiB
Plaintext
12043 lines
815 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/42176/Gau-48423.inp" -scrdir="/mnt/beegfs/tmpdir/42176/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 48424.
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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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30-Mar-2019
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******************************************
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-------------------------------------
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#p ROCCSD(T) cc-pVQZ 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=2,11=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 Sat Mar 30 11:56:01 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 Sat Mar 30 11:56:01 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 Sat Mar 30 11:56:01 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-pVQZ (5D, 7F)
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Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
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Ernie: 18 primitive shells out of 112 were deleted.
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AO basis set (Overlap normalization):
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Atom O1 Shell 1 S 8 bf 1 - 1 0.068700529445 2.094529639633 0.000000000000
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0.6142000000D+05 0.1555184099D-03
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0.9199000000D+04 0.1184405834D-02
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0.2091000000D+04 0.6248769097D-02
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0.5909000000D+03 0.2559127665D-01
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0.1923000000D+03 0.8775669353D-01
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0.6932000000D+02 0.2307291002D+00
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0.2697000000D+02 0.4428043050D+00
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0.1110000000D+02 0.3336804620D+00
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Atom O1 Shell 2 S 7 bf 2 - 2 0.068700529445 2.094529639633 0.000000000000
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0.9199000000D+04 -0.7858278867D-05
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0.5909000000D+03 -0.4745929019D-03
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0.1923000000D+03 -0.2159162994D-02
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0.6932000000D+02 -0.2375420471D-01
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0.2697000000D+02 -0.1019215293D+00
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0.1110000000D+02 -0.4532285868D+00
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0.4682000000D+01 -0.4847930118D+00
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Atom O1 Shell 3 S 1 bf 3 - 3 0.068700529445 2.094529639633 0.000000000000
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0.1428000000D+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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0.5547000000D+00 0.1000000000D+01
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Atom O1 Shell 5 S 1 bf 5 - 5 0.068700529445 2.094529639633 0.000000000000
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0.2067000000D+00 0.1000000000D+01
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Atom O1 Shell 6 P 3 bf 6 - 8 0.068700529445 2.094529639633 0.000000000000
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0.6342000000D+02 0.3132750252D-01
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0.1466000000D+02 0.2166542485D+00
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0.4459000000D+01 0.8352428422D+00
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Atom O1 Shell 7 P 1 bf 9 - 11 0.068700529445 2.094529639633 0.000000000000
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0.1531000000D+01 0.1000000000D+01
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Atom O1 Shell 8 P 1 bf 12 - 14 0.068700529445 2.094529639633 0.000000000000
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0.5302000000D+00 0.1000000000D+01
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Atom O1 Shell 9 P 1 bf 15 - 17 0.068700529445 2.094529639633 0.000000000000
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0.1750000000D+00 0.1000000000D+01
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Atom O1 Shell 10 D 1 bf 18 - 22 0.068700529445 2.094529639633 0.000000000000
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0.3775000000D+01 0.1000000000D+01
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Atom O1 Shell 11 D 1 bf 23 - 27 0.068700529445 2.094529639633 0.000000000000
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0.1300000000D+01 0.1000000000D+01
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Atom O1 Shell 12 D 1 bf 28 - 32 0.068700529445 2.094529639633 0.000000000000
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0.4440000000D+00 0.1000000000D+01
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Atom O1 Shell 13 F 1 bf 33 - 39 0.068700529445 2.094529639633 0.000000000000
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0.2666000000D+01 0.1000000000D+01
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Atom O1 Shell 14 F 1 bf 40 - 46 0.068700529445 2.094529639633 0.000000000000
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0.8590000000D+00 0.1000000000D+01
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Atom O1 Shell 15 G 1 bf 47 - 55 0.068700529445 2.094529639633 0.000000000000
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0.1846000000D+01 0.1000000000D+01
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Atom H2 Shell 16 S 3 bf 56 - 56 -1.717513236135 2.489415791853 0.000000000000
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0.8264000000D+02 0.2295075779D-01
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0.1241000000D+02 0.1755401181D+00
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0.2824000000D+01 0.8647035510D+00
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Atom H2 Shell 17 S 1 bf 57 - 57 -1.717513236135 2.489415791853 0.000000000000
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0.7977000000D+00 0.1000000000D+01
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Atom H2 Shell 18 S 1 bf 58 - 58 -1.717513236135 2.489415791853 0.000000000000
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0.2581000000D+00 0.1000000000D+01
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Atom H2 Shell 19 S 1 bf 59 - 59 -1.717513236135 2.489415791853 0.000000000000
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0.8989000000D-01 0.1000000000D+01
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Atom H2 Shell 20 P 1 bf 60 - 62 -1.717513236135 2.489415791853 0.000000000000
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0.2292000000D+01 0.1000000000D+01
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Atom H2 Shell 21 P 1 bf 63 - 65 -1.717513236135 2.489415791853 0.000000000000
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0.8380000000D+00 0.1000000000D+01
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Atom H2 Shell 22 P 1 bf 66 - 68 -1.717513236135 2.489415791853 0.000000000000
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0.2920000000D+00 0.1000000000D+01
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Atom H2 Shell 23 D 1 bf 69 - 73 -1.717513236135 2.489415791853 0.000000000000
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0.2062000000D+01 0.1000000000D+01
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Atom H2 Shell 24 D 1 bf 74 - 78 -1.717513236135 2.489415791853 0.000000000000
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0.6620000000D+00 0.1000000000D+01
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Atom H2 Shell 25 F 1 bf 79 - 85 -1.717513236135 2.489415791853 0.000000000000
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0.1397000000D+01 0.1000000000D+01
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Atom Cl3 Shell 26 S 11 bf 86 - 86 0.068700529445 -1.132097229936 0.000000000000
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0.8349000000D+06 0.2316494015D-04
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0.1250000000D+06 0.1801097430D-03
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0.2843000000D+05 0.9475686925D-03
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0.8033000000D+04 0.4000449234D-02
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0.2608000000D+04 0.1445919185D-01
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0.9339000000D+03 0.4564357103D-01
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0.3600000000D+03 0.1231873972D+00
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0.1470000000D+03 0.2641281767D+00
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0.6288000000D+02 0.3822359007D+00
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0.2760000000D+02 0.2697807531D+00
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0.1108000000D+02 0.4857489324D-01
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Atom Cl3 Shell 27 S 8 bf 87 - 87 0.068700529445 -1.132097229936 0.000000000000
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0.2608000000D+04 -0.6970877274D-04
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0.9339000000D+03 -0.8491693928D-03
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0.3600000000D+03 -0.6405022531D-02
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0.1470000000D+03 -0.3556829129D-01
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0.6288000000D+02 -0.1339729776D+00
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0.2760000000D+02 -0.2201523421D+00
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0.1108000000D+02 0.2902637485D+00
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0.5075000000D+01 0.9074003661D+00
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Atom Cl3 Shell 28 S 8 bf 88 - 88 0.068700529445 -1.132097229936 0.000000000000
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0.2608000000D+04 0.1262712274D-04
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0.9339000000D+03 -0.3510567898D-04
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0.1470000000D+03 -0.1054873071D-02
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0.6288000000D+02 -0.5335805974D-03
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0.2760000000D+02 -0.8686986117D-03
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0.1108000000D+02 0.4280503196D-02
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0.5075000000D+01 -0.2647564896D+00
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0.2278000000D+01 -0.7596222548D+00
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Atom Cl3 Shell 29 S 1 bf 89 - 89 0.068700529445 -1.132097229936 0.000000000000
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0.7775000000D+00 0.1000000000D+01
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Atom Cl3 Shell 30 S 1 bf 90 - 90 0.068700529445 -1.132097229936 0.000000000000
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0.3527000000D+00 0.1000000000D+01
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Atom Cl3 Shell 31 S 1 bf 91 - 91 0.068700529445 -1.132097229936 0.000000000000
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0.1431000000D+00 0.1000000000D+01
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Atom Cl3 Shell 32 P 7 bf 92 - 94 0.068700529445 -1.132097229936 0.000000000000
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0.1703000000D+04 0.4943534997D-03
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0.4036000000D+03 0.4226245766D-02
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0.1303000000D+03 0.2236942945D-01
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0.4905000000D+02 0.8369700941D-01
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0.2026000000D+02 0.2249360724D+00
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0.8787000000D+01 0.3965916640D+00
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0.3919000000D+01 0.4304576270D+00
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Atom Cl3 Shell 33 P 6 bf 95 - 97 0.068700529445 -1.132097229936 0.000000000000
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0.1303000000D+03 -0.1591934648D-02
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0.4905000000D+02 -0.9283088037D-02
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0.2026000000D+02 -0.6682958522D-01
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0.8787000000D+01 -0.1488036939D+00
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0.3919000000D+01 -0.3823112747D+00
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0.1765000000D+01 0.1324719604D+01
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Atom Cl3 Shell 34 P 1 bf 98 - 100 0.068700529445 -1.132097229936 0.000000000000
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0.7207000000D+00 0.1000000000D+01
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Atom Cl3 Shell 35 P 1 bf 101 - 103 0.068700529445 -1.132097229936 0.000000000000
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0.2839000000D+00 0.1000000000D+01
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Atom Cl3 Shell 36 P 1 bf 104 - 106 0.068700529445 -1.132097229936 0.000000000000
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0.1060000000D+00 0.1000000000D+01
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Atom Cl3 Shell 37 D 1 bf 107 - 111 0.068700529445 -1.132097229936 0.000000000000
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0.2540000000D+00 0.1000000000D+01
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Atom Cl3 Shell 38 D 1 bf 112 - 116 0.068700529445 -1.132097229936 0.000000000000
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0.6280000000D+00 0.1000000000D+01
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Atom Cl3 Shell 39 D 1 bf 117 - 121 0.068700529445 -1.132097229936 0.000000000000
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0.1551000000D+01 0.1000000000D+01
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Atom Cl3 Shell 40 F 1 bf 122 - 128 0.068700529445 -1.132097229936 0.000000000000
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0.4230000000D+00 0.1000000000D+01
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Atom Cl3 Shell 41 F 1 bf 129 - 135 0.068700529445 -1.132097229936 0.000000000000
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0.1089000000D+01 0.1000000000D+01
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Atom Cl3 Shell 42 G 1 bf 136 - 144 0.068700529445 -1.132097229936 0.000000000000
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0.8270000000D+00 0.1000000000D+01
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There are 119 symmetry adapted cartesian basis functions of A' symmetry.
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There are 60 symmetry adapted cartesian basis functions of A" symmetry.
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There are 93 symmetry adapted basis functions of A' symmetry.
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There are 51 symmetry adapted basis functions of A" symmetry.
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144 basis functions, 257 primitive gaussians, 179 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 Sat Mar 30 11:56:01 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= 144 RedAO= T EigKep= 7.85D-04 NBF= 93 51
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NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 93 51
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Leave Link 302 at Sat Mar 30 11:56:02 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 Sat Mar 30 11:56:02 2019, MaxMem= 33554432 cpu: 0.0
|
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 8.99D-02 ExpMax= 8.35D+05 ExpMxC= 2.61D+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
|
|
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
|
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
Harris En= -534.536721557967
|
|
JPrj=0 DoOrth=F DoCkMO=F.
|
|
Initial guess orbital symmetries:
|
|
Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A') (A')
|
|
(A") (A') (A")
|
|
Virtual (A') (A') (A') (A') (A") (A') (A') (A") (A') (A')
|
|
(A") (A') (A") (A') (A") (A') (A') (A') (A') (A")
|
|
(A') (A") (A') (A') (A") (A") (A') (A') (A") (A')
|
|
(A') (A") (A') (A") (A') (A') (A') (A') (A") (A')
|
|
(A") (A') (A") (A') (A") (A') (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") (A') (A') (A") (A') (A') (A') (A") (A") (A')
|
|
(A") (A') (A') (A") (A') (A') (A") (A') (A') (A')
|
|
(A')
|
|
The electronic state of the initial guess is 1-A'.
|
|
Leave Link 401 at Sat Mar 30 11:56:02 2019, MaxMem= 33554432 cpu: 0.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
|
|
Restricted open shell SCF:
|
|
Using DIIS extrapolation, IDIIS= 1040.
|
|
Integral symmetry usage will be decided dynamically.
|
|
IVT= 117059 IEndB= 117059 NGot= 33554432 MDV= 33486234
|
|
LenX= 33486234 LenY= 33453752
|
|
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
|
|
Requested convergence on MAX density matrix=1.00D-06.
|
|
Requested convergence on energy=1.00D-06.
|
|
No special actions if energy rises.
|
|
Fock matrices will be formed incrementally for 20 cycles.
|
|
Integral accuracy reduced to 1.0D-05 until final iterations.
|
|
|
|
Cycle 1 Pass 0 IDiag 1:
|
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
|
IRaf= 990000000 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.
|
|
E= -534.848987393077
|
|
DIIS: error= 5.94D-02 at cycle 1 NSaved= 1.
|
|
NSaved= 1 IEnMin= 1 EnMin= -534.848987393077 IErMin= 1 ErrMin= 5.94D-02
|
|
ErrMax= 5.94D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.48D-01 BMatP= 3.48D-01
|
|
IDIUse=3 WtCom= 4.06D-01 WtEn= 5.94D-01
|
|
Coeff-Com: 0.100D+01
|
|
Coeff-En: 0.100D+01
|
|
Coeff: 0.100D+01
|
|
Gap= 0.556 Goal= None Shift= 0.000
|
|
GapD= 0.556 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
|
|
RMSDP=1.35D-03 MaxDP=3.70D-02 OVMax= 1.05D-01
|
|
|
|
Cycle 2 Pass 0 IDiag 1:
|
|
RMSU= 1.35D-03 CP: 1.00D+00
|
|
E= -534.902395494164 Delta-E= -0.053408101087 Rises=F Damp=F
|
|
DIIS: error= 2.18D-02 at cycle 2 NSaved= 2.
|
|
NSaved= 2 IEnMin= 2 EnMin= -534.902395494164 IErMin= 2 ErrMin= 2.18D-02
|
|
ErrMax= 2.18D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.20D-02 BMatP= 3.48D-01
|
|
IDIUse=3 WtCom= 7.82D-01 WtEn= 2.18D-01
|
|
Coeff-Com: 0.181D+00 0.819D+00
|
|
Coeff-En: 0.215D-01 0.979D+00
|
|
Coeff: 0.146D+00 0.854D+00
|
|
Gap= 0.587 Goal= None Shift= 0.000
|
|
RMSDP=7.97D-04 MaxDP=2.55D-02 DE=-5.34D-02 OVMax= 7.50D-02
|
|
|
|
Cycle 3 Pass 0 IDiag 1:
|
|
RMSU= 5.72D-04 CP: 1.00D+00 5.90D-01
|
|
E= -534.922064924931 Delta-E= -0.019669430767 Rises=F Damp=F
|
|
DIIS: error= 8.43D-03 at cycle 3 NSaved= 3.
|
|
NSaved= 3 IEnMin= 3 EnMin= -534.922064924931 IErMin= 3 ErrMin= 8.43D-03
|
|
ErrMax= 8.43D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-02 BMatP= 4.20D-02
|
|
IDIUse=3 WtCom= 9.16D-01 WtEn= 8.43D-02
|
|
Coeff-Com: -0.147D-01 0.331D+00 0.684D+00
|
|
Coeff-En: 0.000D+00 0.133D+00 0.867D+00
|
|
Coeff: -0.134D-01 0.314D+00 0.699D+00
|
|
Gap= 0.530 Goal= None Shift= 0.000
|
|
RMSDP=2.88D-04 MaxDP=8.57D-03 DE=-1.97D-02 OVMax= 3.09D-02
|
|
|
|
Cycle 4 Pass 0 IDiag 1:
|
|
RMSU= 8.34D-05 CP: 1.00D+00 7.69D-01 7.74D-01
|
|
E= -534.929572108789 Delta-E= -0.007507183858 Rises=F Damp=F
|
|
DIIS: error= 1.22D-03 at cycle 4 NSaved= 4.
|
|
NSaved= 4 IEnMin= 4 EnMin= -534.929572108789 IErMin= 4 ErrMin= 1.22D-03
|
|
ErrMax= 1.22D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.53D-05 BMatP= 1.13D-02
|
|
IDIUse=3 WtCom= 9.88D-01 WtEn= 1.22D-02
|
|
Coeff-Com: -0.389D-02-0.212D-01 0.336D-01 0.992D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.385D-02-0.210D-01 0.332D-01 0.992D+00
|
|
Gap= 0.526 Goal= None Shift= 0.000
|
|
RMSDP=4.14D-05 MaxDP=1.40D-03 DE=-7.51D-03 OVMax= 2.51D-03
|
|
|
|
Cycle 5 Pass 0 IDiag 1:
|
|
RMSU= 2.46D-05 CP: 1.00D+00 7.68D-01 8.26D-01 1.18D+00
|
|
E= -534.929654593737 Delta-E= -0.000082484948 Rises=F Damp=F
|
|
DIIS: error= 3.04D-04 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -534.929654593737 IErMin= 5 ErrMin= 3.04D-04
|
|
ErrMax= 3.04D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.20D-06 BMatP= 8.53D-05
|
|
IDIUse=3 WtCom= 9.97D-01 WtEn= 3.04D-03
|
|
Coeff-Com: 0.151D-02-0.237D-01-0.469D-01-0.535D-01 0.112D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.151D-02-0.236D-01-0.467D-01-0.534D-01 0.112D+01
|
|
Gap= 0.526 Goal= None Shift= 0.000
|
|
RMSDP=1.94D-05 MaxDP=4.68D-04 DE=-8.25D-05 OVMax= 1.45D-03
|
|
|
|
Cycle 6 Pass 0 IDiag 1:
|
|
RMSU= 9.59D-06 CP: 1.00D+00 7.69D-01 8.38D-01 1.33D+00 1.35D+00
|
|
E= -534.929665819926 Delta-E= -0.000011226189 Rises=F Damp=F
|
|
DIIS: error= 9.15D-05 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -534.929665819926 IErMin= 6 ErrMin= 9.15D-05
|
|
ErrMax= 9.15D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.09D-07 BMatP= 5.20D-06
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.608D-04 0.659D-02 0.967D-02-0.854D-01-0.216D+00 0.129D+01
|
|
Coeff: -0.608D-04 0.659D-02 0.967D-02-0.854D-01-0.216D+00 0.129D+01
|
|
Gap= 0.526 Goal= None Shift= 0.000
|
|
RMSDP=9.02D-06 MaxDP=2.67D-04 DE=-1.12D-05 OVMax= 7.28D-04
|
|
|
|
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
E= -534.929666883628 Delta-E= -0.000001063701 Rises=F Damp=F
|
|
DIIS: error= 2.56D-05 at cycle 1 NSaved= 1.
|
|
NSaved= 1 IEnMin= 1 EnMin= -534.929666883628 IErMin= 1 ErrMin= 2.56D-05
|
|
ErrMax= 2.56D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.37D-08 BMatP= 6.37D-08
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.100D+01
|
|
Coeff: 0.100D+01
|
|
Gap= 0.526 Goal= None Shift= 0.000
|
|
RMSDP=9.02D-06 MaxDP=2.67D-04 DE=-1.06D-06 OVMax= 1.68D-04
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
RMSU= 1.92D-06 CP: 1.00D+00
|
|
E= -534.929667047157 Delta-E= -0.000000163529 Rises=F Damp=F
|
|
DIIS: error= 1.31D-05 at cycle 2 NSaved= 2.
|
|
NSaved= 2 IEnMin= 2 EnMin= -534.929667047157 IErMin= 2 ErrMin= 1.31D-05
|
|
ErrMax= 1.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-08 BMatP= 6.37D-08
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.415D+00 0.141D+01
|
|
Coeff: -0.415D+00 0.141D+01
|
|
Gap= 0.526 Goal= None Shift= 0.000
|
|
RMSDP=1.54D-06 MaxDP=3.29D-05 DE=-1.64D-07 OVMax= 1.52D-04
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
RMSU= 5.43D-07 CP: 1.00D+00 1.75D+00
|
|
E= -534.929667115181 Delta-E= -0.000000068024 Rises=F Damp=F
|
|
DIIS: error= 6.30D-06 at cycle 3 NSaved= 3.
|
|
NSaved= 3 IEnMin= 3 EnMin= -534.929667115181 IErMin= 3 ErrMin= 6.30D-06
|
|
ErrMax= 6.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.90D-09 BMatP= 1.60D-08
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.341D+00 0.249D+00 0.109D+01
|
|
Coeff: -0.341D+00 0.249D+00 0.109D+01
|
|
Gap= 0.526 Goal= None Shift= 0.000
|
|
RMSDP=9.29D-07 MaxDP=1.84D-05 DE=-6.80D-08 OVMax= 9.62D-05
|
|
|
|
Cycle 10 Pass 1 IDiag 1:
|
|
RMSU= 2.32D-07 CP: 1.00D+00 2.21D+00 1.33D+00
|
|
E= -534.929667130699 Delta-E= -0.000000015518 Rises=F Damp=F
|
|
DIIS: error= 2.02D-06 at cycle 4 NSaved= 4.
|
|
NSaved= 4 IEnMin= 4 EnMin= -534.929667130699 IErMin= 4 ErrMin= 2.02D-06
|
|
ErrMax= 2.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.26D-10 BMatP= 4.90D-09
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.243D-01-0.949D-01 0.226D+00 0.893D+00
|
|
Coeff: -0.243D-01-0.949D-01 0.226D+00 0.893D+00
|
|
Gap= 0.526 Goal= None Shift= 0.000
|
|
RMSDP=2.00D-07 MaxDP=4.88D-06 DE=-1.55D-08 OVMax= 2.50D-05
|
|
|
|
Cycle 11 Pass 1 IDiag 1:
|
|
RMSU= 7.89D-08 CP: 1.00D+00 2.29D+00 1.50D+00 1.22D+00
|
|
E= -534.929667131807 Delta-E= -0.000000001108 Rises=F Damp=F
|
|
DIIS: error= 1.05D-06 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -534.929667131807 IErMin= 5 ErrMin= 1.05D-06
|
|
ErrMax= 1.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.62D-11 BMatP= 4.26D-10
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.527D-01-0.464D-01-0.165D+00 0.578D-01 0.110D+01
|
|
Coeff: 0.527D-01-0.464D-01-0.165D+00 0.578D-01 0.110D+01
|
|
Gap= 0.526 Goal= None Shift= 0.000
|
|
RMSDP=1.08D-07 MaxDP=2.98D-06 DE=-1.11D-09 OVMax= 1.39D-05
|
|
|
|
Cycle 12 Pass 1 IDiag 1:
|
|
RMSU= 4.02D-08 CP: 1.00D+00 2.32D+00 1.59D+00 1.46D+00 1.37D+00
|
|
E= -534.929667132084 Delta-E= -0.000000000277 Rises=F Damp=F
|
|
DIIS: error= 4.20D-07 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -534.929667132084 IErMin= 6 ErrMin= 4.20D-07
|
|
ErrMax= 4.20D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-11 BMatP= 7.62D-11
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.132D-01 0.307D-01 0.185D-01-0.193D+00-0.285D+00 0.144D+01
|
|
Coeff: -0.132D-01 0.307D-01 0.185D-01-0.193D+00-0.285D+00 0.144D+01
|
|
Gap= 0.526 Goal= None Shift= 0.000
|
|
RMSDP=5.93D-08 MaxDP=1.71D-06 DE=-2.77D-10 OVMax= 7.73D-06
|
|
|
|
Cycle 13 Pass 1 IDiag 1:
|
|
RMSU= 1.04D-08 CP: 1.00D+00 2.34D+00 1.64D+00 1.56D+00 1.72D+00
|
|
CP: 1.73D+00
|
|
E= -534.929667132143 Delta-E= -0.000000000059 Rises=F Damp=F
|
|
DIIS: error= 1.07D-07 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -534.929667132143 IErMin= 7 ErrMin= 1.07D-07
|
|
ErrMax= 1.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.73D-13 BMatP= 1.21D-11
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.989D-04-0.821D-02 0.856D-02 0.671D-01 0.367D-01-0.681D+00
|
|
Coeff-Com: 0.158D+01
|
|
Coeff: 0.989D-04-0.821D-02 0.856D-02 0.671D-01 0.367D-01-0.681D+00
|
|
Coeff: 0.158D+01
|
|
Gap= 0.526 Goal= None Shift= 0.000
|
|
RMSDP=2.00D-08 MaxDP=5.70D-07 DE=-5.93D-11 OVMax= 2.48D-06
|
|
|
|
Cycle 14 Pass 1 IDiag 1:
|
|
RMSU= 1.68D-09 CP: 1.00D+00 2.34D+00 1.65D+00 1.59D+00 1.82D+00
|
|
CP: 2.03D+00 1.65D+00
|
|
E= -534.929667132146 Delta-E= -0.000000000003 Rises=F Damp=F
|
|
DIIS: error= 1.03D-08 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -534.929667132146 IErMin= 8 ErrMin= 1.03D-08
|
|
ErrMax= 1.03D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.55D-15 BMatP= 8.73D-13
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.248D-03-0.606D-03-0.164D-03 0.428D-02 0.609D-02-0.217D-01
|
|
Coeff-Com: -0.114D-01 0.102D+01
|
|
Coeff: 0.248D-03-0.606D-03-0.164D-03 0.428D-02 0.609D-02-0.217D-01
|
|
Coeff: -0.114D-01 0.102D+01
|
|
Gap= 0.526 Goal= None Shift= 0.000
|
|
RMSDP=7.80D-10 MaxDP=2.52D-08 DE=-2.50D-12 OVMax= 5.96D-08
|
|
|
|
SCF Done: E(ROHF) = -534.929667132 A.U. after 14 cycles
|
|
NFock= 14 Conv=0.78D-09 -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= 5.347780823649D+02 PE=-1.374746609962D+03 EE= 2.543064808104D+02
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 0.0000, after 0.0000
|
|
Leave Link 502 at Sat Mar 30 11:57:05 2019, MaxMem= 33554432 cpu: 62.7
|
|
(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= 8.99D-02 ExpMax= 8.35D+05 ExpMxC= 2.61D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
|
|
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
|
Largest valence mixing into a core orbital is 3.91D-04
|
|
Largest core mixing into a valence orbital is 1.43D-04
|
|
Largest valence mixing into a core orbital is 3.91D-04
|
|
Largest core mixing into a valence orbital is 1.43D-04
|
|
Range of M.O.s used for correlation: 7 144
|
|
NBasis= 144 NAE= 13 NBE= 13 NFC= 6 NFV= 0
|
|
NROrb= 138 NOA= 7 NOB= 7 NVA= 131 NVB= 131
|
|
Singles contribution to E2= -0.2138857677D-14
|
|
Leave Link 801 at Sat Mar 30 11:57:10 2019, MaxMem= 33554432 cpu: 4.9
|
|
(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= 32746874
|
|
LASXX= 4458285 LTotXX= 4458285 LenRXX= 4458285
|
|
LTotAB= 4576439 MaxLAS= 15562260 LenRXY= 15562260
|
|
NonZer= 16129302 LenScr= 24772608 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 44793153
|
|
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= 32746874
|
|
LASXX= 4458285 LTotXX= 4458285 LenRXX= 15562260
|
|
LTotAB= 4123542 MaxLAS= 15562260 LenRXY= 4123542
|
|
NonZer= 16129302 LenScr= 24772608 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 44458410
|
|
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 = 0.1740523164D-01 E2= -0.5709512846D-01
|
|
alpha-beta T2 = 0.1017167058D+00 E2= -0.3637937053D+00
|
|
beta-beta T2 = 0.1740523164D-01 E2= -0.5709512846D-01
|
|
ANorm= 0.1066080283D+01
|
|
E2 = -0.4779839623D+00 EUMP2 = -0.53540765109440D+03
|
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
|
E(PUHF)= -0.53492966713D+03 E(PMP2)= -0.53540765109D+03
|
|
Leave Link 804 at Sat Mar 30 11:57:45 2019, MaxMem= 33554432 cpu: 33.7
|
|
(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.
|
|
Would need an additional 48913856 words for in-memory AO integral storage.
|
|
CCSD(T)
|
|
=======
|
|
Iterations= 50 Convergence= 0.100D-06
|
|
Iteration Nr. 1
|
|
**********************
|
|
DD1Dir will call FoFJK 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21 NumPrc= 1.
|
|
FoFJK: IHMeth= 1 ICntrl= 200 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
|
IRaf= 990000000 NMat= 140 IRICut= 227 DoRegI=T DoRafI=T 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= 200 IOpCl= 0 I1Cent= 0 NGrid= 0
|
|
NMat0= 140 NMatS0= 0 NMatT0= 49 NMatD0= 140 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
DD1Dir will call FoFJK 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21 NumPrc= 1.
|
|
MP4(R+Q)= 0.27127570D-01
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 1.2398984D-01 conv= 1.00D-05.
|
|
RLE energy= -0.4656131636
|
|
E3= -0.14428094D-01 EROMP3= -0.53542207919D+03
|
|
E4(SDQ)= -0.23764265D-02 ROMP4(SDQ)= -0.53542445561D+03
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.46528449 E(Corr)= -535.39495162
|
|
NORM(A)= 0.10616488D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFJK 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21 NumPrc= 1.
|
|
Norm of the A-vectors is 4.9388627D-01 conv= 1.00D-05.
|
|
RLE energy= -0.4696109327
|
|
DE(Corr)= -0.47965421 E(CORR)= -535.40932134 Delta=-1.44D-02
|
|
NORM(A)= 0.10629735D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFJK 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21 NumPrc= 1.
|
|
Norm of the A-vectors is 3.6914827D-01 conv= 1.00D-05.
|
|
RLE energy= -0.4811881901
|
|
DE(Corr)= -0.48306271 E(CORR)= -535.41272985 Delta=-3.41D-03
|
|
NORM(A)= 0.10677344D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFJK 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21 NumPrc= 1.
|
|
Norm of the A-vectors is 2.2424752D-01 conv= 1.00D-05.
|
|
RLE energy= -0.4943778904
|
|
DE(Corr)= -0.48706131 E(CORR)= -535.41672844 Delta=-4.00D-03
|
|
NORM(A)= 0.10754671D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFJK 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21 NumPrc= 1.
|
|
Norm of the A-vectors is 2.6729850D-02 conv= 1.00D-05.
|
|
RLE energy= -0.4926773501
|
|
DE(Corr)= -0.49394104 E(CORR)= -535.42360817 Delta=-6.88D-03
|
|
NORM(A)= 0.10745856D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFJK 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21 NumPrc= 1.
|
|
Norm of the A-vectors is 1.4321056D-02 conv= 1.00D-05.
|
|
RLE energy= -0.4934414663
|
|
DE(Corr)= -0.49304188 E(CORR)= -535.42270902 Delta= 8.99D-04
|
|
NORM(A)= 0.10751172D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFJK 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21 NumPrc= 1.
|
|
Norm of the A-vectors is 1.8511020D-03 conv= 1.00D-05.
|
|
RLE energy= -0.4934304594
|
|
DE(Corr)= -0.49343393 E(CORR)= -535.42310106 Delta=-3.92D-04
|
|
NORM(A)= 0.10751295D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFJK 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21 NumPrc= 1.
|
|
Norm of the A-vectors is 7.4778150D-04 conv= 1.00D-05.
|
|
RLE energy= -0.4934347395
|
|
DE(Corr)= -0.49343756 E(CORR)= -535.42310469 Delta=-3.63D-06
|
|
NORM(A)= 0.10751302D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFJK 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21 NumPrc= 1.
|
|
Norm of the A-vectors is 3.5514278D-04 conv= 1.00D-05.
|
|
RLE energy= -0.4934336070
|
|
DE(Corr)= -0.49343193 E(CORR)= -535.42309906 Delta= 5.63D-06
|
|
NORM(A)= 0.10751312D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFJK 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21 NumPrc= 1.
|
|
Norm of the A-vectors is 1.5500951D-04 conv= 1.00D-05.
|
|
RLE energy= -0.4934339988
|
|
DE(Corr)= -0.49343334 E(CORR)= -535.42310047 Delta=-1.41D-06
|
|
NORM(A)= 0.10751319D+01
|
|
Iteration Nr. 11
|
|
**********************
|
|
DD1Dir will call FoFJK 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21 NumPrc= 1.
|
|
Norm of the A-vectors is 8.6016018D-05 conv= 1.00D-05.
|
|
RLE energy= -0.4934337215
|
|
DE(Corr)= -0.49343342 E(CORR)= -535.42310055 Delta=-7.45D-08
|
|
NORM(A)= 0.10751323D+01
|
|
Iteration Nr. 12
|
|
**********************
|
|
DD1Dir will call FoFJK 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21 NumPrc= 1.
|
|
Norm of the A-vectors is 4.0946617D-05 conv= 1.00D-05.
|
|
RLE energy= -0.4934340246
|
|
DE(Corr)= -0.49343394 E(CORR)= -535.42310107 Delta=-5.19D-07
|
|
NORM(A)= 0.10751326D+01
|
|
Iteration Nr. 13
|
|
**********************
|
|
DD1Dir will call FoFJK 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21 NumPrc= 1.
|
|
Norm of the A-vectors is 1.9936829D-05 conv= 1.00D-05.
|
|
RLE energy= -0.4934339278
|
|
DE(Corr)= -0.49343387 E(CORR)= -535.42310100 Delta= 6.97D-08
|
|
NORM(A)= 0.10751326D+01
|
|
Iteration Nr. 14
|
|
**********************
|
|
DD1Dir will call FoFJK 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21 NumPrc= 1.
|
|
Norm of the A-vectors is 8.4980694D-06 conv= 1.00D-05.
|
|
RLE energy= -0.4934339443
|
|
DE(Corr)= -0.49343395 E(CORR)= -535.42310108 Delta=-8.11D-08
|
|
NORM(A)= 0.10751327D+01
|
|
CI/CC converged in 14 iterations to DelEn=-8.11D-08 Conv= 1.00D-07 ErrA1= 8.50D-06 Conv= 1.00D-05
|
|
Largest amplitude= 5.48D-02
|
|
Time for triples= 300.08 seconds.
|
|
T4(CCSD)= -0.21925742D-01
|
|
T5(CCSD)= 0.52560623D-03
|
|
CCSD(T)= -0.53544450122D+03
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Sat Mar 30 12:16:12 2019, MaxMem= 33554432 cpu: 520.7
|
|
(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') (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')
|
|
(A')
|
|
The electronic state is 1-A'.
|
|
Alpha occ. eigenvalues -- -104.88990 -20.64122 -10.61006 -8.07735 -8.07458
|
|
Alpha occ. eigenvalues -- -8.07443 -1.40630 -1.06131 -0.71756 -0.61060
|
|
Alpha occ. eigenvalues -- -0.59942 -0.46921 -0.44582
|
|
Alpha virt. eigenvalues -- 0.08007 0.14029 0.34692 0.34981 0.35110
|
|
Alpha virt. eigenvalues -- 0.41094 0.44746 0.48286 0.48664 0.50430
|
|
Alpha virt. eigenvalues -- 0.54110 0.56698 0.62443 0.63550 0.70117
|
|
Alpha virt. eigenvalues -- 0.81674 0.87475 0.97292 1.11496 1.33879
|
|
Alpha virt. eigenvalues -- 1.35817 1.38557 1.44434 1.47738 1.52393
|
|
Alpha virt. eigenvalues -- 1.53024 1.54269 1.54358 1.56763 1.57291
|
|
Alpha virt. eigenvalues -- 1.62702 1.65664 1.66928 1.67237 1.71214
|
|
Alpha virt. eigenvalues -- 1.82946 1.91301 2.00362 2.02758 2.14501
|
|
Alpha virt. eigenvalues -- 2.26663 2.39986 2.42530 2.47364 2.62583
|
|
Alpha virt. eigenvalues -- 2.65604 2.79990 2.92579 2.94165 3.15295
|
|
Alpha virt. eigenvalues -- 3.34562 3.36328 3.43812 3.55131 3.58855
|
|
Alpha virt. eigenvalues -- 3.60787 3.82729 3.91156 3.91542 3.92923
|
|
Alpha virt. eigenvalues -- 3.93538 3.96338 4.10358 4.11040 4.12261
|
|
Alpha virt. eigenvalues -- 4.12363 4.12942 4.14887 4.23132 4.28160
|
|
Alpha virt. eigenvalues -- 4.29563 4.33613 4.37329 4.38656 4.43604
|
|
Alpha virt. eigenvalues -- 4.46093 4.49315 4.49984 4.71418 4.78538
|
|
Alpha virt. eigenvalues -- 4.78817 4.93683 5.15180 5.16058 5.40548
|
|
Alpha virt. eigenvalues -- 5.95614 5.96172 6.01133 6.11719 6.14524
|
|
Alpha virt. eigenvalues -- 6.68460 6.84537 6.96735 7.35461 7.45013
|
|
Alpha virt. eigenvalues -- 7.49105 8.03217 8.13184 8.13484 8.21346
|
|
Alpha virt. eigenvalues -- 8.47855 8.80276 8.87411 8.93234 9.44857
|
|
Alpha virt. eigenvalues -- 9.46958 9.58240 9.61890 9.95061 10.53740
|
|
Alpha virt. eigenvalues -- 10.57309 10.60894 11.16325 11.27376 11.37028
|
|
Alpha virt. eigenvalues -- 11.41951 11.65439 11.70007 11.91096 11.92152
|
|
Alpha virt. eigenvalues -- 12.26630 12.27693 12.59696 12.76258 12.90057
|
|
Alpha virt. eigenvalues -- 14.13592 14.33764 14.36719 16.51192 23.10491
|
|
Alpha virt. eigenvalues -- 43.06864
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
O O O O O
|
|
Eigenvalues -- -104.88990 -20.64122 -10.61006 -8.07735 -8.07458
|
|
1 1 O 1S 0.00000 0.58637 0.00004 -0.00006 0.00000
|
|
2 2S 0.00001 -0.44732 0.00001 0.00002 0.00000
|
|
3 3S 0.00004 0.01839 0.00035 -0.00028 -0.00005
|
|
4 4S -0.00006 -0.00396 -0.00070 0.00067 0.00024
|
|
5 5S -0.00018 0.00193 -0.00148 0.00106 0.00062
|
|
6 6PX 0.00000 -0.00139 -0.00001 0.00001 0.00002
|
|
7 6PY 0.00001 -0.00120 0.00010 -0.00011 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00033 0.00003 -0.00003 -0.00002
|
|
10 7PY -0.00003 0.00040 -0.00020 0.00015 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00003 0.00046 0.00023 -0.00006 -0.00007
|
|
13 8PY 0.00010 -0.00040 0.00113 -0.00119 0.00005
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00004 -0.00001 0.00042 -0.00001 -0.00017
|
|
16 9PY 0.00004 -0.00054 0.00032 -0.00041 0.00003
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 -0.00009 0.00000 0.00002 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00001 0.00000 0.00002 0.00000
|
|
22 10D-2 0.00000 -0.00002 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00036 0.00004 -0.00007 -0.00001
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00009 0.00003 -0.00007 0.00002
|
|
27 11D-2 0.00000 0.00007 0.00001 0.00002 0.00000
|
|
28 12D 0 0.00003 0.00002 0.00040 -0.00028 -0.00006
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00003 -0.00032 0.00048 -0.00050 0.00001
|
|
32 12D-2 -0.00001 0.00028 -0.00004 0.00010 -0.00030
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00002 0.00000 0.00000 0.00001
|
|
35 13F-1 0.00000 0.00000 0.00001 -0.00002 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 -0.00003 0.00001 -0.00001 0.00002
|
|
39 13F-3 0.00000 0.00004 0.00001 -0.00001 -0.00001
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 -0.00006 -0.00001 0.00000 -0.00003
|
|
42 14F-1 -0.00001 0.00004 -0.00013 0.00017 -0.00001
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00001 0.00008 0.00002 0.00000 -0.00011
|
|
46 14F-3 0.00000 -0.00008 -0.00014 0.00016 0.00005
|
|
47 15G 0 0.00000 0.00000 -0.00001 0.00003 0.00000
|
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 15G+2 0.00000 0.00000 -0.00001 0.00003 0.00000
|
|
51 15G-2 0.00000 -0.00001 0.00000 0.00000 0.00001
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00000 -0.00003 0.00006 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00001 0.00002
|
|
56 2 H 1S 0.00000 -0.00001 -0.00001 0.00000 0.00000
|
|
57 2S 0.00001 0.00081 0.00004 0.00007 -0.00005
|
|
58 3S 0.00008 0.00037 0.00087 -0.00018 -0.00066
|
|
59 4S 0.00002 -0.00008 0.00029 0.00000 -0.00001
|
|
60 5PX 0.00000 -0.00003 0.00000 0.00000 0.00001
|
|
61 5PY 0.00000 -0.00001 0.00000 -0.00002 0.00001
|
|
62 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 6PX 0.00001 0.00058 0.00010 -0.00003 -0.00010
|
|
64 6PY -0.00001 -0.00006 -0.00005 0.00006 -0.00004
|
|
65 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 7PX 0.00003 0.00020 0.00034 -0.00006 -0.00031
|
|
67 7PY -0.00002 0.00008 -0.00020 0.00012 0.00001
|
|
68 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
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80 10F+1 0.00000 0.00000 -0.00001 0.00001 0.00000
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81 10F-1 0.00000 0.00001 0.00000 -0.00002 0.00000
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82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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84 10F+3 0.00000 0.00001 0.00001 0.00001 -0.00001
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85 10F-3 0.00000 -0.00002 -0.00003 0.00003 0.00001
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86 3 Cl 1S 1.00023 0.00000 0.28117 0.00162 -0.00004
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87 2S -0.00496 -0.00001 -0.45165 -0.00342 0.00009
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88 3S -0.00294 -0.00001 0.58097 0.00350 -0.00009
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89 4S -0.00095 -0.00008 -0.04372 0.00186 -0.00002
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90 5S 0.00053 0.00022 0.00809 -0.00134 -0.00002
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91 6S -0.00006 -0.00078 -0.00178 -0.00047 -0.00010
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92 7PX 0.00000 0.00000 0.00020 -0.01488 0.96229
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93 7PY 0.00006 -0.00005 -0.00534 0.96125 0.01491
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94 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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95 8PX 0.00000 0.00001 0.00005 -0.00174 0.10921
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96 8PY -0.00003 -0.00005 -0.00153 0.11237 0.00169
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97 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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98 9PX 0.00000 -0.00003 0.00001 -0.00015 0.01046
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99 9PY -0.00002 0.00016 -0.00004 0.01011 0.00017
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100 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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101 10PX 0.00000 0.00009 -0.00003 -0.00002 0.00007
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102 10PY 0.00013 -0.00027 0.00127 -0.00056 -0.00008
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103 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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104 11PX 0.00000 -0.00003 0.00004 -0.00001 0.00005
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105 11PY 0.00000 -0.00031 -0.00027 -0.00018 -0.00003
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106 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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109 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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110 12D+2 -0.00005 0.00017 -0.00012 0.00027 0.00004
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111 12D-2 0.00000 0.00004 0.00002 -0.00004 0.00011
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112 13D 0 -0.00002 -0.00005 -0.00073 0.00037 0.00000
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113 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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114 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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115 13D+2 -0.00002 -0.00012 -0.00119 0.00065 0.00004
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116 13D-2 0.00000 0.00003 -0.00003 0.00003 -0.00077
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117 14D 0 0.00000 0.00001 0.00083 -0.00058 0.00001
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118 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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119 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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120 14D+2 0.00000 0.00003 0.00137 -0.00100 -0.00007
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121 14D-2 0.00000 -0.00001 0.00004 -0.00005 0.00127
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122 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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123 15F+1 0.00000 -0.00001 -0.00001 0.00000 0.00010
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124 15F-1 -0.00002 -0.00006 -0.00015 0.00040 0.00002
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125 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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126 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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127 15F+3 0.00000 -0.00006 0.00000 0.00000 0.00038
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128 15F-3 -0.00003 -0.00004 -0.00023 0.00054 0.00003
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129 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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130 16F+1 0.00000 0.00000 0.00000 0.00000 -0.00013
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131 16F-1 0.00000 0.00000 -0.00001 -0.00039 0.00000
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132 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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133 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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134 16F+3 0.00000 0.00001 0.00000 0.00002 -0.00048
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135 16F-3 0.00001 -0.00002 0.00000 -0.00049 -0.00003
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136 17G 0 0.00001 0.00002 0.00004 -0.00004 0.00000
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137 17G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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138 17G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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139 17G+2 0.00001 0.00003 0.00006 -0.00006 0.00000
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140 17G-2 0.00000 0.00000 0.00000 0.00000 0.00001
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141 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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142 17G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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143 17G+4 0.00001 0.00003 0.00008 -0.00009 -0.00001
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144 17G-4 0.00000 -0.00002 0.00000 0.00000 0.00005
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|
6 7 8 9 10
|
|
O O O O O
|
|
Eigenvalues -- -8.07443 -1.40630 -1.06131 -0.71756 -0.61060
|
|
1 1 O 1S 0.00000 -0.11335 0.04390 -0.02790 0.00000
|
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2 2S 0.00000 0.20069 -0.07930 0.05033 0.00000
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3 3S 0.00000 0.23194 -0.09892 0.05976 0.00000
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4 4S 0.00000 0.48620 -0.18602 0.15026 0.00000
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5 5S 0.00000 0.20422 -0.10643 0.17237 0.00000
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6 6PX 0.00000 -0.01628 0.01792 0.13415 0.00000
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7 6PY 0.00000 -0.01001 -0.03738 -0.03436 0.00000
|
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8 6PZ 0.00003 0.00000 0.00000 0.00000 0.15393
|
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9 7PX 0.00000 -0.03327 0.03396 0.24555 0.00000
|
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10 7PY 0.00000 -0.01833 -0.06739 -0.06285 0.00000
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11 7PZ -0.00002 0.00000 0.00000 0.00000 0.27911
|
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12 8PX 0.00000 -0.04193 0.03879 0.29453 0.00000
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13 8PY 0.00000 -0.03795 -0.08659 -0.08560 0.00000
|
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14 8PZ 0.00017 0.00000 0.00000 0.00000 0.36058
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15 9PX 0.00000 -0.00613 0.00626 0.11681 0.00000
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16 9PY 0.00000 -0.00863 -0.02380 -0.02081 0.00000
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17 9PZ 0.00001 0.00000 0.00000 0.00000 0.20310
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18 10D 0 0.00000 -0.00027 -0.00017 0.00165 0.00000
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19 10D+1 0.00000 0.00000 0.00000 0.00000 -0.00142
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20 10D-1 0.00000 0.00000 0.00000 0.00000 -0.00116
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21 10D+2 0.00000 0.00088 -0.00180 -0.00324 0.00000
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22 10D-2 0.00000 -0.00010 0.00050 0.00017 0.00000
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23 11D 0 0.00000 -0.00617 -0.00092 0.00385 0.00000
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24 11D+1 0.00000 0.00000 0.00000 0.00000 -0.00570
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25 11D-1 -0.00001 0.00000 0.00000 0.00000 -0.00690
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26 11D+2 0.00000 0.00006 -0.00825 -0.01460 0.00000
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27 11D-2 0.00000 -0.00150 0.00209 -0.00065 0.00000
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28 12D 0 0.00000 -0.00731 -0.00333 0.00308 0.00000
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29 12D+1 0.00000 0.00000 0.00000 0.00000 -0.00949
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30 12D-1 -0.00018 0.00000 0.00000 0.00000 -0.01465
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31 12D+2 0.00000 -0.00431 -0.01143 -0.01836 0.00000
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32 12D-2 0.00000 0.00108 0.00213 -0.00827 0.00000
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33 13F 0 0.00001 0.00000 0.00000 0.00000 -0.00111
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34 13F+1 0.00000 0.00052 -0.00034 -0.00120 0.00000
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35 13F-1 0.00000 -0.00003 0.00045 0.00043 0.00000
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36 13F+2 0.00001 0.00000 0.00000 0.00000 -0.00006
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37 13F-2 0.00000 0.00000 0.00000 0.00000 -0.00028
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38 13F+3 0.00000 -0.00053 0.00020 0.00043 0.00000
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39 13F-3 0.00000 0.00050 0.00004 -0.00061 0.00000
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40 14F 0 -0.00007 0.00000 0.00000 0.00000 -0.00576
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41 14F+1 0.00000 0.00130 -0.00070 -0.00329 0.00000
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42 14F-1 0.00000 0.00290 0.00195 0.00226 0.00000
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43 14F+2 -0.00009 0.00000 0.00000 0.00000 -0.00371
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44 14F-2 0.00001 0.00000 0.00000 0.00000 -0.00040
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45 14F+3 0.00000 -0.00056 0.00019 -0.00307 0.00000
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46 14F-3 0.00000 0.00384 0.00139 0.00200 0.00000
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47 15G 0 0.00000 0.00041 0.00012 -0.00002 0.00000
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48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00022
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49 15G-1 0.00002 0.00000 0.00000 0.00000 0.00065
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50 15G+2 0.00000 0.00026 0.00032 0.00046 0.00000
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51 15G-2 0.00000 0.00000 -0.00003 0.00014 0.00000
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52 15G+3 0.00000 0.00000 0.00000 0.00000 -0.00005
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53 15G-3 0.00002 0.00000 0.00000 0.00000 0.00062
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54 15G+4 0.00000 0.00062 0.00027 0.00036 0.00000
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55 15G-4 0.00000 -0.00016 0.00010 0.00068 0.00000
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56 2 H 1S 0.00000 0.03193 -0.02233 -0.05483 0.00000
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57 2S 0.00000 0.07797 -0.05742 -0.14713 0.00000
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58 3S 0.00000 0.04282 -0.05124 -0.21149 0.00000
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59 4S 0.00000 0.00108 -0.00497 -0.02794 0.00000
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60 5PX 0.00000 0.00607 -0.00378 -0.00652 0.00000
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61 5PY 0.00000 -0.00180 0.00024 0.00161 0.00000
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62 5PZ 0.00000 0.00000 0.00000 0.00000 0.00354
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63 6PX 0.00000 0.01023 -0.00914 -0.01623 0.00000
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64 6PY 0.00000 -0.00306 -0.00063 0.00395 0.00000
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65 6PZ 0.00000 0.00000 0.00000 0.00000 0.01029
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66 7PX 0.00000 0.00519 -0.00771 -0.02519 0.00000
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67 7PY 0.00000 -0.00099 -0.00105 0.00689 0.00000
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68 7PZ 0.00001 0.00000 0.00000 0.00000 0.02425
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69 8D 0 0.00000 -0.00121 0.00070 0.00116 0.00000
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70 8D+1 0.00000 0.00000 0.00000 0.00000 0.00157
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71 8D-1 0.00000 0.00000 0.00000 0.00000 -0.00040
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72 8D+2 0.00000 0.00150 -0.00133 -0.00211 0.00000
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73 8D-2 0.00000 -0.00104 0.00020 0.00107 0.00000
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74 9D 0 0.00000 0.00002 0.00093 0.00344 0.00000
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75 9D+1 0.00000 0.00000 0.00000 0.00000 0.00490
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76 9D-1 0.00002 0.00000 0.00000 0.00000 -0.00147
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77 9D+2 0.00000 0.00080 -0.00245 -0.00323 0.00000
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78 9D-2 0.00000 -0.00007 0.00016 0.00204 0.00000
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79 10F 0 0.00000 0.00000 0.00000 0.00000 -0.00069
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80 10F+1 0.00000 -0.00030 0.00031 0.00042 0.00000
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81 10F-1 0.00000 0.00005 -0.00002 -0.00029 0.00000
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|
82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00072
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83 10F-2 0.00000 0.00000 0.00000 0.00000 -0.00047
|
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84 10F+3 0.00000 0.00021 -0.00052 -0.00058 0.00000
|
|
85 10F-3 0.00000 -0.00022 0.00021 0.00068 0.00000
|
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86 3 Cl 1S 0.00000 0.02692 0.07733 -0.01290 0.00000
|
|
87 2S 0.00000 -0.04916 -0.14315 0.02426 0.00000
|
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88 3S 0.00000 0.14156 0.41845 -0.07229 0.00000
|
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89 4S 0.00000 0.07613 0.24450 -0.04711 0.00000
|
|
90 5S 0.00000 0.20792 0.61944 -0.10614 0.00000
|
|
91 6S 0.00000 0.04952 0.25563 -0.07495 0.00000
|
|
92 7PX 0.00000 0.00215 -0.00149 -0.05934 0.00000
|
|
93 7PY 0.00000 -0.04114 0.00789 -0.06780 0.00000
|
|
94 7PZ 0.96242 0.00000 0.00000 0.00000 -0.12469
|
|
95 8PX 0.00000 -0.00015 -0.00001 0.00553 0.00000
|
|
96 8PY 0.00000 -0.00045 -0.00218 0.00459 0.00000
|
|
97 8PZ 0.10918 0.00000 0.00000 0.00000 0.01286
|
|
98 9PX 0.00000 -0.00246 0.00316 0.08693 0.00000
|
|
99 9PY 0.00000 0.05735 -0.01145 0.09820 0.00000
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|
100 9PZ 0.01045 0.00000 0.00000 0.00000 0.18488
|
|
101 10PX 0.00000 -0.00391 0.00014 0.10688 0.00000
|
|
102 10PY 0.00000 0.04729 -0.01601 0.11310 0.00000
|
|
103 10PZ 0.00010 0.00000 0.00000 0.00000 0.23230
|
|
104 11PX 0.00000 -0.00062 -0.00165 0.03092 0.00000
|
|
105 11PY 0.00000 -0.00001 -0.00589 0.02938 0.00000
|
|
106 11PZ 0.00003 0.00000 0.00000 0.00000 0.08264
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107 12D 0 0.00000 -0.00451 0.00247 -0.00741 0.00000
|
|
108 12D+1 -0.00001 0.00000 0.00000 0.00000 -0.00383
|
|
109 12D-1 0.00012 0.00000 0.00000 0.00000 0.01654
|
|
110 12D+2 0.00000 -0.00676 0.00691 -0.01705 0.00000
|
|
111 12D-2 0.00000 -0.00187 -0.00115 0.01200 0.00000
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|
112 13D 0 0.00000 -0.00998 -0.00083 -0.00853 0.00000
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|
113 13D+1 0.00002 0.00000 0.00000 0.00000 0.00011
|
|
114 13D-1 -0.00077 0.00000 0.00000 0.00000 0.02010
|
|
115 13D+2 0.00000 -0.01678 -0.00118 -0.01594 0.00000
|
|
116 13D-2 0.00000 -0.00123 0.00090 0.01491 0.00000
|
|
117 14D 0 0.00000 -0.00441 0.00083 -0.00492 0.00000
|
|
118 14D+1 -0.00004 0.00000 0.00000 0.00000 -0.00066
|
|
119 14D-1 0.00129 0.00000 0.00000 0.00000 0.00914
|
|
120 14D+2 0.00000 -0.00745 0.00162 -0.00968 0.00000
|
|
121 14D-2 0.00000 -0.00068 0.00041 0.00691 0.00000
|
|
122 15F 0 0.00023 0.00000 0.00000 0.00000 -0.00729
|
|
123 15F+1 0.00000 0.00039 0.00006 -0.00203 0.00000
|
|
124 15F-1 0.00000 -0.00424 -0.00134 -0.00286 0.00000
|
|
125 15F+2 0.00029 0.00000 0.00000 0.00000 -0.00839
|
|
126 15F-2 0.00000 0.00000 0.00000 0.00000 -0.00142
|
|
127 15F+3 0.00000 0.00085 0.00008 -0.00645 0.00000
|
|
128 15F-3 0.00000 -0.00468 -0.00034 -0.00510 0.00000
|
|
129 16F 0 -0.00031 0.00000 0.00000 0.00000 -0.00300
|
|
130 16F+1 0.00000 0.00004 -0.00008 -0.00089 0.00000
|
|
131 16F-1 0.00000 -0.00269 -0.00033 -0.00222 0.00000
|
|
132 16F+2 -0.00039 0.00000 0.00000 0.00000 -0.00392
|
|
133 16F-2 -0.00001 0.00000 0.00000 0.00000 0.00007
|
|
134 16F+3 0.00000 0.00029 -0.00030 -0.00346 0.00000
|
|
135 16F-3 0.00000 -0.00347 -0.00054 -0.00315 0.00000
|
|
136 17G 0 0.00000 0.00092 0.00035 0.00049 0.00000
|
|
137 17G+1 0.00000 0.00000 0.00000 0.00000 0.00009
|
|
138 17G-1 0.00003 0.00000 0.00000 0.00000 -0.00238
|
|
139 17G+2 0.00000 0.00129 0.00047 0.00085 0.00000
|
|
140 17G-2 0.00000 0.00016 -0.00004 -0.00089 0.00000
|
|
141 17G+3 0.00000 0.00000 0.00000 0.00000 0.00021
|
|
142 17G-3 0.00003 0.00000 0.00000 0.00000 -0.00188
|
|
143 17G+4 0.00000 0.00149 0.00043 0.00146 0.00000
|
|
144 17G-4 0.00000 0.00019 -0.00011 -0.00195 0.00000
|
|
11 12 13 14 15
|
|
O O O V V
|
|
Eigenvalues -- -0.59942 -0.46921 -0.44582 0.08007 0.14029
|
|
1 1 O 1S -0.02376 0.01296 0.00000 -0.03709 0.00088
|
|
2 2S 0.04456 -0.02408 0.00000 0.07178 -0.00278
|
|
3 3S 0.06503 -0.03326 0.00000 0.11189 -0.00687
|
|
4 4S 0.10685 -0.06194 0.00000 0.04616 -0.04418
|
|
5 5S 0.07947 -0.03969 0.00000 1.24722 -0.40210
|
|
6 6PX 0.05028 -0.05630 0.00000 -0.02818 0.03615
|
|
7 6PY 0.11569 -0.02008 0.00000 -0.07421 -0.07437
|
|
8 6PZ 0.00000 0.00000 -0.10173 0.00000 0.00000
|
|
9 7PX 0.09131 -0.10331 0.00000 -0.03859 0.05162
|
|
10 7PY 0.20813 -0.03550 0.00000 -0.12911 -0.12498
|
|
11 7PZ 0.00000 0.00000 -0.18637 0.00000 0.00000
|
|
12 8PX 0.12291 -0.13473 0.00000 -0.12490 0.19010
|
|
13 8PY 0.28488 -0.05114 0.00000 -0.20694 -0.23135
|
|
14 8PZ 0.00000 0.00000 -0.23615 0.00000 0.00000
|
|
15 9PX 0.07792 -0.10847 0.00000 -0.29457 0.61515
|
|
16 9PY 0.16100 -0.05017 0.00000 -0.29239 -0.87339
|
|
17 9PZ 0.00000 0.00000 -0.18818 0.00000 0.00000
|
|
18 10D 0 0.00122 -0.00096 0.00000 0.00025 -0.00041
|
|
19 10D+1 0.00000 0.00000 0.00097 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 -0.00011 0.00000 0.00000
|
|
21 10D+2 0.00115 0.00079 0.00000 0.00054 -0.00122
|
|
22 10D-2 -0.00148 -0.00059 0.00000 0.00076 0.00098
|
|
23 11D 0 0.00674 -0.00330 0.00000 0.00328 0.00446
|
|
24 11D+1 0.00000 0.00000 0.00372 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 -0.00204 0.00000 0.00000
|
|
26 11D+2 0.00697 0.00366 0.00000 0.00087 0.01349
|
|
27 11D-2 -0.00643 -0.00431 0.00000 0.00637 -0.00397
|
|
28 12D 0 0.01667 -0.00956 0.00000 -0.03646 -0.00194
|
|
29 12D+1 0.00000 0.00000 0.00717 0.00000 0.00000
|
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30 12D-1 0.00000 0.00000 0.00068 0.00000 0.00000
|
|
31 12D+2 0.01693 0.00418 0.00000 0.00272 -0.14337
|
|
32 12D-2 -0.01435 -0.00186 0.00000 -0.01291 0.02553
|
|
33 13F 0 0.00000 0.00000 0.00049 0.00000 0.00000
|
|
34 13F+1 -0.00024 0.00045 0.00000 -0.00066 0.00073
|
|
35 13F-1 -0.00073 0.00002 0.00000 -0.00034 -0.00075
|
|
36 13F+2 0.00000 0.00000 -0.00026 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00017 0.00000 0.00000
|
|
38 13F+3 0.00023 -0.00056 0.00000 0.00069 -0.00140
|
|
39 13F-3 -0.00040 0.00038 0.00000 -0.00201 -0.00047
|
|
40 14F 0 0.00000 0.00000 0.00194 0.00000 0.00000
|
|
41 14F+1 -0.00153 0.00094 0.00000 0.00451 -0.00832
|
|
42 14F-1 -0.00585 0.00102 0.00000 0.00536 0.00854
|
|
43 14F+2 0.00000 0.00000 -0.00016 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00073 0.00000 0.00000
|
|
45 14F+3 -0.00137 -0.00243 0.00000 -0.00419 0.00878
|
|
46 14F-3 -0.00464 0.00100 0.00000 0.01181 0.00524
|
|
47 15G 0 -0.00050 0.00017 0.00000 0.00076 -0.00043
|
|
48 15G+1 0.00000 0.00000 -0.00012 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 0.00012 0.00000 0.00000
|
|
50 15G+2 -0.00047 -0.00008 0.00000 -0.00001 0.00149
|
|
51 15G-2 0.00021 0.00015 0.00000 0.00025 -0.00020
|
|
52 15G+3 0.00000 0.00000 0.00009 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00003 0.00000 0.00000
|
|
54 15G+4 -0.00078 0.00033 0.00000 0.00107 -0.00091
|
|
55 15G-4 0.00026 0.00029 0.00000 -0.00062 0.00063
|
|
56 2 H 1S -0.00191 0.02070 0.00000 -0.00445 -0.00129
|
|
57 2S -0.00368 0.05668 0.00000 -0.06464 0.08754
|
|
58 3S 0.00565 0.04784 0.00000 -0.24052 0.43100
|
|
59 4S 0.02168 0.01535 0.00000 -0.88080 1.85637
|
|
60 5PX 0.00057 0.00218 0.00000 -0.00208 0.00205
|
|
61 5PY 0.00290 -0.00088 0.00000 -0.00199 -0.00276
|
|
62 5PZ 0.00000 0.00000 -0.00241 0.00000 0.00000
|
|
63 6PX 0.00485 0.00287 0.00000 0.01399 -0.01170
|
|
64 6PY 0.00866 -0.00034 0.00000 -0.01014 -0.00147
|
|
65 6PZ 0.00000 0.00000 -0.00671 0.00000 0.00000
|
|
66 7PX 0.01330 -0.01047 0.00000 -0.16333 0.31692
|
|
67 7PY 0.01114 0.00754 0.00000 0.01568 -0.10368
|
|
68 7PZ 0.00000 0.00000 -0.01498 0.00000 0.00000
|
|
69 8D 0 -0.00002 -0.00047 0.00000 -0.00159 0.00267
|
|
70 8D+1 0.00000 0.00000 -0.00115 0.00000 0.00000
|
|
71 8D-1 0.00000 0.00000 0.00037 0.00000 0.00000
|
|
72 8D+2 0.00082 0.00053 0.00000 0.00071 -0.00173
|
|
73 8D-2 0.00142 -0.00059 0.00000 -0.00193 0.00043
|
|
74 9D 0 -0.00148 0.00111 0.00000 0.00672 -0.01635
|
|
75 9D+1 0.00000 0.00000 -0.00296 0.00000 0.00000
|
|
76 9D-1 0.00000 0.00000 -0.00063 0.00000 0.00000
|
|
77 9D+2 0.00368 0.00008 0.00000 -0.00438 0.01240
|
|
78 9D-2 0.00116 0.00127 0.00000 -0.00170 -0.02255
|
|
79 10F 0 0.00000 0.00000 0.00044 0.00000 0.00000
|
|
80 10F+1 -0.00033 0.00002 0.00000 -0.00179 0.00189
|
|
81 10F-1 -0.00011 -0.00010 0.00000 0.00038 0.00074
|
|
82 10F+2 0.00000 0.00000 -0.00065 0.00000 0.00000
|
|
83 10F-2 0.00000 0.00000 0.00019 0.00000 0.00000
|
|
84 10F+3 0.00068 -0.00001 0.00000 0.00159 -0.00282
|
|
85 10F-3 0.00044 0.00012 0.00000 -0.00224 -0.00123
|
|
86 3 Cl 1S 0.01484 0.00005 0.00000 -0.01210 -0.02015
|
|
87 2S -0.02767 -0.00031 0.00000 0.02636 0.03805
|
|
88 3S 0.08506 -0.00007 0.00000 -0.06533 -0.11721
|
|
89 4S 0.06301 -0.00335 0.00000 -0.00585 -0.08885
|
|
90 5S 0.10792 0.01912 0.00000 -0.16444 0.00244
|
|
91 6S 0.14325 -0.05055 0.00000 -0.24468 -1.12995
|
|
92 7PX -0.05684 -0.24419 0.00000 0.00280 -0.01258
|
|
93 7PY 0.15627 -0.02276 0.00000 0.13324 0.07462
|
|
94 7PZ 0.00000 0.00000 -0.22636 0.00000 0.00000
|
|
95 8PX 0.00589 0.02953 0.00000 -0.00053 0.00402
|
|
96 8PY -0.01198 0.00135 0.00000 -0.01591 -0.00965
|
|
97 8PZ 0.00000 0.00000 0.02813 0.00000 0.00000
|
|
98 9PX 0.08425 0.36550 0.00000 -0.00425 0.01234
|
|
99 9PY -0.22913 0.03745 0.00000 -0.18448 -0.08640
|
|
100 9PZ 0.00000 0.00000 0.33987 0.00000 0.00000
|
|
101 10PX 0.10608 0.49016 0.00000 -0.00234 0.03818
|
|
102 10PY -0.27184 0.03063 0.00000 -0.37087 -0.28522
|
|
103 10PZ 0.00000 0.00000 0.45876 0.00000 0.00000
|
|
104 11PX 0.04336 0.23492 0.00000 -0.02830 0.04848
|
|
105 11PY -0.07168 0.00126 0.00000 -0.51693 -1.07952
|
|
106 11PZ 0.00000 0.00000 0.22720 0.00000 0.00000
|
|
107 12D 0 0.01704 0.00423 0.00000 -0.00783 0.09495
|
|
108 12D+1 0.00000 0.00000 -0.00346 0.00000 0.00000
|
|
109 12D-1 0.00000 0.00000 -0.01837 0.00000 0.00000
|
|
110 12D+2 0.02275 0.00180 0.00000 -0.01040 0.14418
|
|
111 12D-2 0.01118 -0.00708 0.00000 -0.01026 0.01906
|
|
112 13D 0 0.01614 -0.00182 0.00000 -0.01676 -0.03445
|
|
113 13D+1 0.00000 0.00000 0.00009 0.00000 0.00000
|
|
114 13D-1 0.00000 0.00000 -0.01133 0.00000 0.00000
|
|
115 13D+2 0.02833 -0.00313 0.00000 -0.03713 -0.04121
|
|
116 13D-2 0.00779 -0.00366 0.00000 -0.00040 -0.00229
|
|
117 14D 0 0.01025 -0.00069 0.00000 -0.01747 -0.01139
|
|
118 14D+1 0.00000 0.00000 -0.00046 0.00000 0.00000
|
|
119 14D-1 0.00000 0.00000 -0.00801 0.00000 0.00000
|
|
120 14D+2 0.01666 -0.00181 0.00000 -0.03213 -0.01730
|
|
121 14D-2 0.00451 -0.00367 0.00000 -0.00225 0.00325
|
|
122 15F 0 0.00000 0.00000 -0.00087 0.00000 0.00000
|
|
123 15F+1 -0.00168 -0.00164 0.00000 0.00117 -0.00316
|
|
124 15F-1 0.00597 0.00057 0.00000 0.01387 0.03804
|
|
125 15F+2 0.00000 0.00000 0.00034 0.00000 0.00000
|
|
126 15F-2 0.00000 0.00000 -0.00107 0.00000 0.00000
|
|
127 15F+3 -0.00492 -0.00297 0.00000 0.00344 -0.00546
|
|
128 15F-3 0.00495 -0.00007 0.00000 0.01954 0.03743
|
|
129 16F 0 0.00000 0.00000 0.00028 0.00000 0.00000
|
|
130 16F+1 -0.00046 -0.00024 0.00000 0.00012 0.00021
|
|
131 16F-1 0.00394 -0.00051 0.00000 -0.00463 -0.00699
|
|
132 16F+2 0.00000 0.00000 0.00027 0.00000 0.00000
|
|
133 16F-2 0.00000 0.00000 0.00012 0.00000 0.00000
|
|
134 16F+3 -0.00193 -0.00104 0.00000 0.00077 -0.00103
|
|
135 16F-3 0.00533 -0.00064 0.00000 -0.00705 -0.00531
|
|
136 17G 0 -0.00090 -0.00007 0.00000 0.00008 -0.00258
|
|
137 17G+1 0.00000 0.00000 0.00008 0.00000 0.00000
|
|
138 17G-1 0.00000 0.00000 0.00132 0.00000 0.00000
|
|
139 17G+2 -0.00120 -0.00007 0.00000 0.00024 -0.00372
|
|
140 17G-2 -0.00054 0.00020 0.00000 0.00065 -0.00133
|
|
141 17G+3 0.00000 0.00000 0.00011 0.00000 0.00000
|
|
142 17G-3 0.00000 0.00000 0.00139 0.00000 0.00000
|
|
143 17G+4 -0.00113 -0.00014 0.00000 0.00058 -0.00471
|
|
144 17G-4 -0.00105 0.00091 0.00000 0.00165 -0.00231
|
|
16 17 18 19 20
|
|
V V V V V
|
|
Eigenvalues -- 0.34692 0.34981 0.35110 0.41094 0.44746
|
|
1 1 O 1S 0.00597 0.00000 0.00204 0.01005 -0.01227
|
|
2 2S -0.00930 0.00000 0.00097 -0.00875 0.02192
|
|
3 3S 0.00052 0.00000 0.03125 0.11020 -0.00544
|
|
4 4S -0.09692 0.00000 -0.34754 -0.50445 0.29428
|
|
5 5S -0.56162 0.00000 2.18000 -3.15847 -1.81744
|
|
6 6PX -0.01768 0.00000 -0.00863 -0.00593 -0.07184
|
|
7 6PY 0.00074 0.00000 0.06097 0.00641 -0.01238
|
|
8 6PZ 0.00000 -0.01523 0.00000 0.00000 0.00000
|
|
9 7PX -0.03352 0.00000 0.00418 -0.04320 -0.13348
|
|
10 7PY -0.00398 0.00000 0.13944 -0.00727 -0.05156
|
|
11 7PZ 0.00000 -0.02173 0.00000 0.00000 0.00000
|
|
12 8PX 0.03998 0.00000 -0.11874 0.72402 -0.24313
|
|
13 8PY 0.01156 0.00000 0.06648 -0.02238 0.08042
|
|
14 8PZ 0.00000 -0.05791 0.00000 0.00000 0.00000
|
|
15 9PX 0.07891 0.00000 -0.18905 2.00528 0.22107
|
|
16 9PY 0.30172 0.00000 -0.79739 -0.03826 0.84205
|
|
17 9PZ 0.00000 -0.14327 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00129 0.00000 -0.00184 -0.00183 0.00770
|
|
19 10D+1 0.00000 0.00005 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00216 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00096 0.00000 -0.00426 0.00767 -0.00204
|
|
22 10D-2 0.00115 0.00000 -0.00017 -0.00332 0.00286
|
|
23 11D 0 -0.00573 0.00000 0.00700 0.01179 -0.02236
|
|
24 11D+1 0.00000 -0.00105 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 -0.00312 0.00000 0.00000 0.00000
|
|
26 11D+2 -0.01264 0.00000 0.00592 -0.02136 0.00132
|
|
27 11D-2 0.00471 0.00000 -0.00437 0.02333 0.00176
|
|
28 12D 0 0.05095 0.00000 -0.14308 0.27320 0.14132
|
|
29 12D+1 0.00000 0.01221 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.02726 0.00000 0.00000 0.00000
|
|
31 12D+2 0.01550 0.00000 -0.11921 -0.32453 0.15998
|
|
32 12D-2 -0.02685 0.00000 -0.05144 0.06092 -0.00807
|
|
33 13F 0 0.00000 0.00087 0.00000 0.00000 0.00000
|
|
34 13F+1 -0.00008 0.00000 -0.00116 0.00107 0.00009
|
|
35 13F-1 0.00172 0.00000 -0.00092 -0.00042 0.00147
|
|
36 13F+2 0.00000 0.00126 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 -0.00016 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00156 0.00000 0.00120 -0.00091 -0.00016
|
|
39 13F-3 -0.00068 0.00000 -0.00262 -0.00221 0.00257
|
|
40 14F 0 0.00000 -0.00046 0.00000 0.00000 0.00000
|
|
41 14F+1 -0.00048 0.00000 0.01118 -0.05046 0.01497
|
|
42 14F-1 -0.01095 0.00000 0.00656 0.00397 -0.01917
|
|
43 14F+2 0.00000 -0.00413 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00144 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00200 0.00000 -0.00717 0.05915 -0.01012
|
|
46 14F-3 0.00747 0.00000 0.03171 -0.02196 -0.00816
|
|
47 15G 0 -0.00050 0.00000 0.00126 -0.00344 -0.00004
|
|
48 15G+1 0.00000 -0.00023 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00020 0.00000 0.00000 0.00000
|
|
50 15G+2 0.00009 0.00000 0.00011 0.00538 -0.00182
|
|
51 15G-2 0.00030 0.00000 0.00091 -0.00087 0.00018
|
|
52 15G+3 0.00000 0.00010 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 -0.00005 0.00000 0.00000 0.00000
|
|
54 15G+4 -0.00090 0.00000 0.00113 -0.00772 -0.00031
|
|
55 15G-4 -0.00138 0.00000 -0.00209 0.00341 -0.00155
|
|
56 2 H 1S -0.00909 0.00000 -0.00582 0.00798 -0.04436
|
|
57 2S -0.04308 0.00000 -0.08295 0.23226 -0.10411
|
|
58 3S 0.26611 0.00000 -0.51965 3.80238 -0.52585
|
|
59 4S 0.47743 0.00000 0.33937 -0.59594 0.63576
|
|
60 5PX 0.00164 0.00000 0.00475 -0.02737 0.03136
|
|
61 5PY -0.00346 0.00000 0.00274 -0.00171 -0.01060
|
|
62 5PZ 0.00000 0.00407 0.00000 0.00000 0.00000
|
|
63 6PX -0.00190 0.00000 -0.05214 0.35021 -0.16216
|
|
64 6PY 0.01703 0.00000 0.00604 -0.07728 0.04730
|
|
65 6PZ 0.00000 -0.01178 0.00000 0.00000 0.00000
|
|
66 7PX 0.26209 0.00000 -0.02179 0.96334 0.69149
|
|
67 7PY -0.27246 0.00000 0.02962 -0.53182 -0.25974
|
|
68 7PZ 0.00000 0.07841 0.00000 0.00000 0.00000
|
|
69 8D 0 0.00300 0.00000 0.00412 -0.00893 0.00477
|
|
70 8D+1 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
71 8D-1 0.00000 -0.00135 0.00000 0.00000 0.00000
|
|
72 8D+2 0.00088 0.00000 -0.00015 0.00855 -0.01096
|
|
73 8D-2 0.00268 0.00000 0.00145 -0.00547 0.00637
|
|
74 9D 0 -0.03116 0.00000 -0.01000 -0.08939 0.00019
|
|
75 9D+1 0.00000 0.00533 0.00000 0.00000 0.00000
|
|
76 9D-1 0.00000 0.00378 0.00000 0.00000 0.00000
|
|
77 9D+2 0.00078 0.00000 -0.01564 0.13409 0.01304
|
|
78 9D-2 -0.04278 0.00000 -0.01148 -0.11325 -0.01511
|
|
79 10F 0 0.00000 -0.00059 0.00000 0.00000 0.00000
|
|
80 10F+1 -0.00343 0.00000 -0.00097 -0.01180 0.00114
|
|
81 10F-1 0.00199 0.00000 0.00132 0.00423 -0.00070
|
|
82 10F+2 0.00000 0.00166 0.00000 0.00000 0.00000
|
|
83 10F-2 0.00000 -0.00112 0.00000 0.00000 0.00000
|
|
84 10F+3 -0.00119 0.00000 0.00141 0.00492 -0.00431
|
|
85 10F-3 -0.00452 0.00000 -0.00277 -0.01783 0.00050
|
|
86 3 Cl 1S -0.00769 0.00000 -0.00022 -0.02095 -0.01501
|
|
87 2S 0.01877 0.00000 0.01068 0.07571 0.04548
|
|
88 3S -0.04187 0.00000 0.00876 -0.08526 -0.07164
|
|
89 4S 0.00151 0.00000 0.07095 0.32969 0.13548
|
|
90 5S -0.24905 0.00000 0.13126 -1.68941 -1.11819
|
|
91 6S 0.36514 0.00000 -1.30424 1.93732 1.87868
|
|
92 7PX 0.10009 0.00000 -0.02499 -0.01262 -0.03195
|
|
93 7PY -0.02871 0.00000 -0.15706 0.00661 0.03254
|
|
94 7PZ 0.00000 0.11008 0.00000 0.00000 0.00000
|
|
95 8PX -0.08410 0.00000 0.02095 0.00437 0.02344
|
|
96 8PY 0.02227 0.00000 0.04554 0.01949 0.01088
|
|
97 8PZ 0.00000 -0.09200 0.00000 0.00000 0.00000
|
|
98 9PX 0.07023 0.00000 -0.01482 0.01446 -0.00842
|
|
99 9PY -0.03354 0.00000 0.21123 -0.08900 -0.15216
|
|
100 9PZ 0.00000 0.07144 0.00000 0.00000 0.00000
|
|
101 10PX -1.07757 0.00000 0.25236 0.03029 0.29474
|
|
102 10PY 0.44140 0.00000 0.49020 0.25166 0.36446
|
|
103 10PZ 0.00000 -1.13876 0.00000 0.00000 0.00000
|
|
104 11PX 1.52120 0.00000 -0.27488 -0.40746 -0.35463
|
|
105 11PY -0.41502 0.00000 -2.07422 0.28387 0.73013
|
|
106 11PZ 0.00000 1.54294 0.00000 0.00000 0.00000
|
|
107 12D 0 0.02575 0.00000 0.35895 -0.14926 0.18091
|
|
108 12D+1 0.00000 -0.02573 0.00000 0.00000 0.00000
|
|
109 12D-1 0.00000 -0.06189 0.00000 0.00000 0.00000
|
|
110 12D+2 -0.02876 0.00000 0.57173 0.15381 -0.48038
|
|
111 12D-2 -0.04613 0.00000 0.02176 -0.03630 -0.06385
|
|
112 13D 0 -0.02560 0.00000 -0.03201 0.01292 -0.01914
|
|
113 13D+1 0.00000 0.00462 0.00000 0.00000 0.00000
|
|
114 13D-1 0.00000 -0.01583 0.00000 0.00000 0.00000
|
|
115 13D+2 -0.01539 0.00000 -0.05211 0.02826 0.01710
|
|
116 13D-2 -0.03997 0.00000 -0.00850 0.02390 -0.01517
|
|
117 14D 0 0.00823 0.00000 0.01772 -0.01442 0.07204
|
|
118 14D+1 0.00000 -0.00461 0.00000 0.00000 0.00000
|
|
119 14D-1 0.00000 -0.01760 0.00000 0.00000 0.00000
|
|
120 14D+2 0.00691 0.00000 0.02204 0.06050 -0.01701
|
|
121 14D-2 -0.01726 0.00000 0.00255 0.01406 -0.01704
|
|
122 15F 0 0.00000 -0.00390 0.00000 0.00000 0.00000
|
|
123 15F+1 -0.00777 0.00000 0.00035 -0.00252 -0.00511
|
|
124 15F-1 0.00722 0.00000 0.09903 -0.01312 -0.05569
|
|
125 15F+2 0.00000 -0.00444 0.00000 0.00000 0.00000
|
|
126 15F-2 0.00000 -0.00111 0.00000 0.00000 0.00000
|
|
127 15F+3 -0.01191 0.00000 0.00173 0.01619 0.00892
|
|
128 15F-3 -0.01715 0.00000 0.12055 -0.02785 -0.12160
|
|
129 16F 0 0.00000 0.00412 0.00000 0.00000 0.00000
|
|
130 16F+1 0.00395 0.00000 -0.00013 0.00126 0.00115
|
|
131 16F-1 -0.00519 0.00000 -0.01526 0.00287 0.00613
|
|
132 16F+2 0.00000 0.00504 0.00000 0.00000 0.00000
|
|
133 16F-2 0.00000 0.00029 0.00000 0.00000 0.00000
|
|
134 16F+3 0.00970 0.00000 -0.00002 -0.00414 0.00057
|
|
135 16F-3 0.00110 0.00000 -0.01855 0.01253 0.01417
|
|
136 17G 0 -0.00017 0.00000 -0.00831 0.00174 0.00414
|
|
137 17G+1 0.00000 -0.00002 0.00000 0.00000 0.00000
|
|
138 17G-1 0.00000 0.00048 0.00000 0.00000 0.00000
|
|
139 17G+2 0.00073 0.00000 -0.01207 0.00265 0.00842
|
|
140 17G-2 -0.00040 0.00000 0.00048 -0.00296 -0.00050
|
|
141 17G+3 0.00000 0.00003 0.00000 0.00000 0.00000
|
|
142 17G-3 0.00000 0.00018 0.00000 0.00000 0.00000
|
|
143 17G+4 0.00339 0.00000 -0.01466 0.00117 0.01752
|
|
144 17G-4 0.00196 0.00000 0.00134 -0.00099 0.00242
|
|
21 22 23 24 25
|
|
V V V V V
|
|
Eigenvalues -- 0.48286 0.48664 0.50430 0.54110 0.56698
|
|
1 1 O 1S -0.01567 0.00000 0.01079 0.00000 0.03333
|
|
2 2S 0.02512 0.00000 -0.01560 0.00000 -0.05938
|
|
3 3S -0.01798 0.00000 0.01741 0.00000 -0.06200
|
|
4 4S 0.18653 0.00000 -0.24453 0.00000 -0.09435
|
|
5 5S 4.18470 0.00000 0.28114 0.00000 -0.81850
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6 6PX 0.06593 0.00000 0.00171 0.00000 0.04014
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7 6PY 0.02999 0.00000 -0.01144 0.00000 -0.02575
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8 6PZ 0.00000 0.01448 0.00000 -0.09959 0.00000
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9 7PX 0.12141 0.00000 0.01896 0.00000 0.10975
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10 7PY 0.04939 0.00000 -0.01978 0.00000 -0.06934
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11 7PZ 0.00000 0.01186 0.00000 -0.10931 0.00000
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12 8PX -0.30560 0.00000 0.01179 0.00000 -0.00488
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13 8PY 0.21208 0.00000 -0.06960 0.00000 0.03539
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14 8PZ 0.00000 0.12117 0.00000 -0.48024 0.00000
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15 9PX -1.92786 0.00000 -0.13275 0.00000 0.38373
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16 9PY -1.29925 0.00000 -0.48410 0.00000 2.03548
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19 10D+1 0.00000 0.00308 0.00000 -0.00067 0.00000
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20 10D-1 0.00000 0.00004 0.00000 -0.00369 0.00000
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21 10D+2 -0.00407 0.00000 0.00132 0.00000 0.00334
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22 10D-2 0.00324 0.00000 -0.00222 0.00000 -0.00149
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23 11D 0 0.02680 0.00000 0.00692 0.00000 -0.02716
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24 11D+1 0.00000 0.00611 0.00000 0.01103 0.00000
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25 11D-1 0.00000 0.00025 0.00000 -0.00262 0.00000
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26 11D+2 0.04772 0.00000 -0.00017 0.00000 -0.03062
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27 11D-2 -0.01368 0.00000 -0.02099 0.00000 0.02933
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28 12D 0 -0.30965 0.00000 0.00121 0.00000 0.12495
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29 12D+1 0.00000 -0.06635 0.00000 -0.03212 0.00000
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30 12D-1 0.00000 0.01673 0.00000 -0.04135 0.00000
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31 12D+2 0.03106 0.00000 0.03825 0.00000 0.23461
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32 12D-2 -0.04141 0.00000 0.11375 0.00000 -0.19572
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33 13F 0 0.00000 0.00191 0.00000 0.00193 0.00000
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34 13F+1 -0.00048 0.00000 -0.00092 0.00000 0.00004
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35 13F-1 -0.00604 0.00000 -0.00220 0.00000 0.00537
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36 13F+2 0.00000 -0.00179 0.00000 -0.00111 0.00000
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37 13F-2 0.00000 -0.00063 0.00000 0.00069 0.00000
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38 13F+3 -0.00083 0.00000 0.00033 0.00000 0.00230
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39 13F-3 -0.00438 0.00000 0.00147 0.00000 0.00035
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40 14F 0 0.00000 -0.01874 0.00000 -0.00651 0.00000
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41 14F+1 0.02295 0.00000 0.00114 0.00000 -0.00010
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42 14F-1 0.02744 0.00000 0.01300 0.00000 -0.03622
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43 14F+2 0.00000 0.01928 0.00000 0.00194 0.00000
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44 14F-2 0.00000 -0.00599 0.00000 -0.00115 0.00000
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45 14F+3 -0.01988 0.00000 -0.01258 0.00000 -0.00459
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46 14F-3 0.03767 0.00000 -0.02067 0.00000 0.00540
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47 15G 0 0.00267 0.00000 0.00007 0.00000 0.00029
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48 15G+1 0.00000 0.00207 0.00000 -0.00059 0.00000
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49 15G-1 0.00000 -0.00017 0.00000 0.00136 0.00000
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50 15G+2 -0.00126 0.00000 -0.00035 0.00000 -0.00176
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51 15G-2 0.00062 0.00000 -0.00091 0.00000 0.00206
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52 15G+3 0.00000 -0.00178 0.00000 0.00047 0.00000
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53 15G-3 0.00000 0.00083 0.00000 0.00052 0.00000
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54 15G+4 0.00286 0.00000 0.00306 0.00000 -0.00186
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55 15G-4 -0.00102 0.00000 0.00253 0.00000 -0.00390
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56 2 H 1S 0.00677 0.00000 0.02770 0.00000 0.03512
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57 2S -0.04376 0.00000 0.06841 0.00000 -0.10288
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58 3S -3.02116 0.00000 0.40990 0.00000 0.80164
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59 4S -0.29742 0.00000 -0.35542 0.00000 -1.44172
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60 5PX 0.00166 0.00000 -0.00702 0.00000 -0.02355
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61 5PY -0.01325 0.00000 0.01531 0.00000 0.00274
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62 5PZ 0.00000 -0.01765 0.00000 0.00191 0.00000
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63 6PX -0.13860 0.00000 0.04511 0.00000 0.02700
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64 6PY 0.06299 0.00000 -0.03454 0.00000 -0.01425
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65 6PZ 0.00000 0.04991 0.00000 -0.01164 0.00000
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66 7PX -1.33508 0.00000 -0.04602 0.00000 -0.59996
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67 7PY 0.31001 0.00000 0.54117 0.00000 -0.35486
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68 7PZ 0.00000 -0.49476 0.00000 -0.05631 0.00000
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69 8D 0 -0.00234 0.00000 -0.00122 0.00000 -0.00336
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70 8D+1 0.00000 0.00155 0.00000 0.00398 0.00000
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71 8D-1 0.00000 -0.00276 0.00000 0.00036 0.00000
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72 8D+2 -0.00298 0.00000 0.00127 0.00000 0.00364
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73 8D-2 -0.00478 0.00000 -0.00243 0.00000 0.00297
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74 9D 0 0.10645 0.00000 -0.00448 0.00000 0.00564
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75 9D+1 0.00000 -0.06069 0.00000 -0.02306 0.00000
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76 9D-1 0.00000 0.03110 0.00000 -0.00339 0.00000
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77 9D+2 -0.10998 0.00000 0.04472 0.00000 -0.05614
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78 9D-2 0.08498 0.00000 0.05439 0.00000 -0.05666
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79 10F 0 0.00000 0.00829 0.00000 -0.00171 0.00000
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80 10F+1 0.01262 0.00000 -0.00308 0.00000 -0.00639
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81 10F-1 -0.00251 0.00000 -0.00230 0.00000 0.00188
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82 10F+2 0.00000 -0.00874 0.00000 0.00309 0.00000
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83 10F-2 0.00000 0.00510 0.00000 -0.00065 0.00000
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84 10F+3 -0.00809 0.00000 0.00971 0.00000 -0.00400
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85 10F-3 0.00424 0.00000 0.00777 0.00000 -0.00827
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86 3 Cl 1S -0.00617 0.00000 -0.00340 0.00000 -0.00335
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87 2S 0.04058 0.00000 0.01918 0.00000 0.00158
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88 3S -0.00399 0.00000 -0.00632 0.00000 -0.02633
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89 4S 0.30381 0.00000 0.13750 0.00000 -0.05086
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90 5S -0.75678 0.00000 -0.52316 0.00000 -0.39857
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91 6S -0.83348 0.00000 0.26999 0.00000 2.25534
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92 7PX 0.00582 0.00000 0.02714 0.00000 -0.02051
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93 7PY 0.01862 0.00000 -0.00470 0.00000 -0.01302
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94 7PZ 0.00000 0.00347 0.00000 0.00239 0.00000
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95 8PX -0.00453 0.00000 -0.01438 0.00000 0.00744
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96 8PY -0.04441 0.00000 0.00016 0.00000 0.05011
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97 8PZ 0.00000 -0.00599 0.00000 -0.00991 0.00000
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98 9PX -0.00069 0.00000 -0.01872 0.00000 0.02981
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99 9PY 0.18343 0.00000 0.01563 0.00000 -0.21564
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100 9PZ 0.00000 0.01321 0.00000 0.02801 0.00000
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101 10PX -0.00924 0.00000 -0.16172 0.00000 0.09386
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102 10PY -1.13269 0.00000 -0.10818 0.00000 1.12531
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103 10PZ 0.00000 -0.07518 0.00000 -0.11682 0.00000
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104 11PX 0.30260 0.00000 0.19128 0.00000 -0.42315
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105 11PY -0.15942 0.00000 0.01508 0.00000 0.52720
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106 11PZ 0.00000 0.05336 0.00000 0.00517 0.00000
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107 12D 0 0.52705 0.00000 0.50800 0.00000 0.01097
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108 12D+1 0.00000 0.87993 0.00000 0.06097 0.00000
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109 12D-1 0.00000 -0.07449 0.00000 0.72188 0.00000
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110 12D+2 0.53854 0.00000 -0.23459 0.00000 -0.85258
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111 12D-2 -0.27167 0.00000 0.54485 0.00000 -0.49984
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112 13D 0 0.02188 0.00000 0.00004 0.00000 -0.01681
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113 13D+1 0.00000 -0.03521 0.00000 -0.00068 0.00000
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114 13D-1 0.00000 0.00743 0.00000 0.00920 0.00000
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115 13D+2 0.02139 0.00000 0.01642 0.00000 0.00333
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116 13D-2 0.00020 0.00000 0.02484 0.00000 0.00068
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117 14D 0 0.05496 0.00000 0.09696 0.00000 0.05713
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118 14D+1 0.00000 0.16417 0.00000 0.01161 0.00000
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119 14D-1 0.00000 -0.00936 0.00000 0.15093 0.00000
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120 14D+2 0.01390 0.00000 -0.04796 0.00000 -0.06589
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121 14D-2 -0.06875 0.00000 0.10263 0.00000 -0.07177
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122 15F 0 0.00000 0.00545 0.00000 0.03092 0.00000
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123 15F+1 0.00112 0.00000 -0.00069 0.00000 0.01060
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124 15F-1 0.05373 0.00000 -0.01487 0.00000 -0.07640
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125 15F+2 0.00000 -0.00102 0.00000 0.04200 0.00000
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126 15F-2 0.00000 0.02134 0.00000 -0.00237 0.00000
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127 15F+3 -0.02668 0.00000 -0.00877 0.00000 0.04024
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128 15F-3 0.10186 0.00000 -0.00029 0.00000 -0.08332
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129 16F 0 0.00000 -0.00043 0.00000 -0.00656 0.00000
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130 16F+1 -0.00088 0.00000 -0.00201 0.00000 0.00002
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131 16F-1 0.00397 0.00000 0.00613 0.00000 0.00263
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132 16F+2 0.00000 -0.00030 0.00000 -0.00901 0.00000
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133 16F-2 0.00000 -0.00055 0.00000 0.00047 0.00000
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134 16F+3 0.00470 0.00000 -0.00402 0.00000 -0.00390
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135 16F-3 -0.00592 0.00000 -0.00106 0.00000 0.00466
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136 17G 0 -0.00667 0.00000 0.00038 0.00000 0.00681
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137 17G+1 0.00000 -0.00250 0.00000 -0.00011 0.00000
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138 17G-1 0.00000 0.00024 0.00000 -0.00214 0.00000
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139 17G+2 -0.01042 0.00000 0.00082 0.00000 0.01115
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140 17G-2 0.00253 0.00000 -0.00255 0.00000 0.00411
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141 17G+3 0.00000 -0.00575 0.00000 -0.00035 0.00000
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142 17G-3 0.00000 -0.00029 0.00000 -0.00130 0.00000
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143 17G+4 -0.01391 0.00000 0.00222 0.00000 0.01605
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144 17G-4 0.00038 0.00000 -0.00918 0.00000 0.01278
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26 27 28 29 30
|
|
V V V V V
|
|
Eigenvalues -- 0.62443 0.63550 0.70117 0.81674 0.87475
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|
1 1 O 1S 0.00000 -0.00702 0.00000 0.03979 -0.01269
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2 2S 0.00000 0.02036 0.00000 -0.06328 0.01284
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3 3S 0.00000 0.14073 0.00000 -0.02356 -0.11660
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4 4S 0.00000 -0.60820 0.00000 -0.78470 0.67184
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5 5S 0.00000 -2.41851 0.00000 2.89566 3.46386
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6 6PX 0.00000 -0.03490 0.00000 -0.01059 -0.01033
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7 6PY 0.00000 0.05336 0.00000 0.08494 -0.02868
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8 6PZ -0.08850 0.00000 0.01348 0.00000 0.00000
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9 7PX 0.00000 -0.12319 0.00000 0.03066 0.00874
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10 7PY 0.00000 0.14749 0.00000 0.12132 -0.04261
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11 7PZ -0.04876 0.00000 0.00666 0.00000 0.00000
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12 8PX 0.00000 0.77598 0.00000 -0.49196 -0.73139
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13 8PY 0.00000 -0.11163 0.00000 0.57866 0.05718
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14 8PZ -0.61888 0.00000 -0.00761 0.00000 0.00000
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15 9PX 0.00000 3.17985 0.00000 -1.47403 -1.53245
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16 9PY 0.00000 -2.37392 0.00000 -0.08690 1.17145
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17 9PZ 1.24728 0.00000 -1.47953 0.00000 0.00000
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18 10D 0 0.00000 -0.00599 0.00000 0.00487 0.00433
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19 10D+1 -0.00294 0.00000 -0.00473 0.00000 0.00000
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20 10D-1 0.00308 0.00000 -0.00056 0.00000 0.00000
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21 10D+2 0.00000 0.00104 0.00000 -0.00665 -0.00156
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22 10D-2 0.00000 0.00060 0.00000 0.00200 0.00273
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23 11D 0 0.00000 0.03202 0.00000 -0.00334 -0.02728
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24 11D+1 0.00788 0.00000 -0.02050 0.00000 0.00000
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25 11D-1 0.02508 0.00000 -0.00770 0.00000 0.00000
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26 11D+2 0.00000 0.01480 0.00000 0.03172 0.03708
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27 11D-2 0.00000 0.01296 0.00000 -0.01261 0.00015
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28 12D 0 0.00000 0.12401 0.00000 -0.16322 -0.18980
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29 12D+1 -0.00008 0.00000 0.24101 0.00000 0.00000
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30 12D-1 -0.02271 0.00000 -0.04667 0.00000 0.00000
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31 12D+2 0.00000 -0.85330 0.00000 0.06347 0.15493
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32 12D-2 0.00000 0.15523 0.00000 -0.19585 -0.44473
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33 13F 0 0.00487 0.00000 -0.00754 0.00000 0.00000
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34 13F+1 0.00000 0.00397 0.00000 -0.00239 0.00220
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35 13F-1 0.00000 -0.00525 0.00000 -0.00523 0.00424
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36 13F+2 0.00368 0.00000 0.00366 0.00000 0.00000
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37 13F-2 -0.00025 0.00000 -0.00222 0.00000 0.00000
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38 13F+3 0.00000 -0.00231 0.00000 0.00013 -0.00421
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39 13F-3 0.00000 -0.00410 0.00000 -0.00912 -0.00307
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40 14F 0 -0.01262 0.00000 0.05795 0.00000 0.00000
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41 14F+1 0.00000 -0.06908 0.00000 0.03740 0.02602
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42 14F-1 0.00000 0.04035 0.00000 0.01596 -0.03712
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43 14F+2 -0.02052 0.00000 -0.04476 0.00000 0.00000
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44 14F-2 0.00484 0.00000 0.02343 0.00000 0.00000
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45 14F+3 0.00000 0.08116 0.00000 -0.01750 -0.00445
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46 14F-3 0.00000 0.01036 0.00000 0.08518 0.08327
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47 15G 0 0.00000 -0.00344 0.00000 0.00491 0.00162
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48 15G+1 -0.00162 0.00000 -0.00499 0.00000 0.00000
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49 15G-1 0.00136 0.00000 0.00031 0.00000 0.00000
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50 15G+2 0.00000 0.00930 0.00000 -0.00018 -0.00392
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51 15G-2 0.00000 -0.00158 0.00000 0.00336 0.00476
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52 15G+3 0.00076 0.00000 0.00391 0.00000 0.00000
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53 15G-3 -0.00093 0.00000 -0.00300 0.00000 0.00000
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54 15G+4 0.00000 -0.00775 0.00000 0.00304 -0.00246
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55 15G-4 0.00000 0.00483 0.00000 -0.00592 -0.00891
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56 2 H 1S 0.00000 -0.02238 0.00000 0.00335 0.01771
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57 2S 0.00000 0.33200 0.00000 -0.16513 -0.14086
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58 3S 0.00000 4.37996 0.00000 -2.49213 -3.20824
|
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59 4S 0.00000 1.65059 0.00000 -0.23409 0.09460
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60 5PX 0.00000 -0.01362 0.00000 0.00583 0.00764
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61 5PY 0.00000 -0.00540 0.00000 -0.02337 -0.04267
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62 5PZ 0.02412 0.00000 0.04732 0.00000 0.00000
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63 6PX 0.00000 0.37081 0.00000 -0.20117 -0.24289
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64 6PY 0.00000 -0.07632 0.00000 0.10652 0.18027
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65 6PZ -0.07151 0.00000 -0.14161 0.00000 0.00000
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66 7PX 0.00000 1.63798 0.00000 -0.81575 -1.63901
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67 7PY 0.00000 -0.66768 0.00000 -0.38803 -1.39773
|
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68 7PZ 0.38675 0.00000 1.58782 0.00000 0.00000
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69 8D 0 0.00000 -0.00534 0.00000 0.00045 0.00542
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70 8D+1 0.00433 0.00000 -0.00710 0.00000 0.00000
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71 8D-1 -0.00540 0.00000 0.00393 0.00000 0.00000
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72 8D+2 0.00000 0.01025 0.00000 -0.01168 0.00005
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73 8D-2 0.00000 -0.00313 0.00000 0.00109 0.01133
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74 9D 0 0.00000 -0.10658 0.00000 0.07546 0.09247
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75 9D+1 0.01599 0.00000 0.17681 0.00000 0.00000
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76 9D-1 0.02705 0.00000 -0.05608 0.00000 0.00000
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77 9D+2 0.00000 0.14114 0.00000 -0.07857 -0.25545
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78 9D-2 0.00000 -0.14929 0.00000 -0.01560 -0.10740
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79 10F 0 -0.00917 0.00000 -0.02055 0.00000 0.00000
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80 10F+1 0.00000 -0.00471 0.00000 0.00173 0.01332
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81 10F-1 0.00000 0.00561 0.00000 0.00273 0.00872
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82 10F+2 0.01156 0.00000 0.02207 0.00000 0.00000
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83 10F-2 -0.00415 0.00000 -0.01157 0.00000 0.00000
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84 10F+3 0.00000 -0.00109 0.00000 -0.01111 -0.03607
|
|
85 10F-3 0.00000 -0.01559 0.00000 -0.01347 -0.01216
|
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86 3 Cl 1S 0.00000 0.01811 0.00000 0.00227 0.00351
|
|
87 2S 0.00000 -0.05520 0.00000 0.02021 -0.02928
|
|
88 3S 0.00000 0.08820 0.00000 0.04145 -0.00347
|
|
89 4S 0.00000 -0.20184 0.00000 0.33041 -0.31607
|
|
90 5S 0.00000 1.86694 0.00000 -0.88474 1.36288
|
|
91 6S 0.00000 -3.82299 0.00000 0.39219 -1.42617
|
|
92 7PX 0.00000 0.00796 0.00000 -0.01124 -0.02150
|
|
93 7PY 0.00000 -0.02304 0.00000 -0.05721 0.03761
|
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94 7PZ -0.02300 0.00000 -0.00075 0.00000 0.00000
|
|
95 8PX 0.00000 -0.00574 0.00000 -0.00159 -0.00837
|
|
96 8PY 0.00000 -0.03600 0.00000 -0.01233 -0.00563
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97 8PZ 0.00636 0.00000 0.00684 0.00000 0.00000
|
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98 9PX 0.00000 0.00569 0.00000 0.03442 0.09677
|
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99 9PY 0.00000 0.27146 0.00000 0.23189 -0.08007
|
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100 9PZ 0.03591 0.00000 -0.02519 0.00000 0.00000
|
|
101 10PX 0.00000 -0.16663 0.00000 -0.00230 -0.16760
|
|
102 10PY 0.00000 -0.89828 0.00000 -0.52889 0.12673
|
|
103 10PZ 0.13247 0.00000 0.09107 0.00000 0.00000
|
|
104 11PX 0.00000 -0.10451 0.00000 0.28966 0.64766
|
|
105 11PY 0.00000 -1.33445 0.00000 0.38040 -0.82800
|
|
106 11PZ -0.65484 0.00000 0.26419 0.00000 0.00000
|
|
107 12D 0 0.00000 0.68765 0.00000 -0.40587 0.48631
|
|
108 12D+1 0.13523 0.00000 0.35536 0.00000 0.00000
|
|
109 12D-1 -0.70543 0.00000 0.36141 0.00000 0.00000
|
|
110 12D+2 0.00000 0.35361 0.00000 -0.59156 0.57072
|
|
111 12D-2 0.00000 -0.31893 0.00000 0.37982 0.65789
|
|
112 13D 0 0.00000 -0.00291 0.00000 0.03616 -0.03207
|
|
113 13D+1 0.00140 0.00000 0.01892 0.00000 0.00000
|
|
114 13D-1 0.02574 0.00000 -0.02972 0.00000 0.00000
|
|
115 13D+2 0.00000 0.02910 0.00000 0.08834 -0.04573
|
|
116 13D-2 0.00000 0.01351 0.00000 -0.00374 -0.00198
|
|
117 14D 0 0.00000 0.05019 0.00000 -0.09273 0.06818
|
|
118 14D+1 0.02561 0.00000 0.07314 0.00000 0.00000
|
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119 14D-1 -0.10029 0.00000 0.03816 0.00000 0.00000
|
|
120 14D+2 0.00000 -0.05889 0.00000 -0.13427 0.06983
|
|
121 14D-2 0.00000 -0.03746 0.00000 0.05872 0.12176
|
|
122 15F 0 0.05403 0.00000 -0.04124 0.00000 0.00000
|
|
123 15F+1 0.00000 -0.00447 0.00000 0.00281 0.02634
|
|
124 15F-1 0.00000 0.14775 0.00000 0.11118 0.02290
|
|
125 15F+2 0.07131 0.00000 -0.03117 0.00000 0.00000
|
|
126 15F-2 -0.00633 0.00000 -0.06776 0.00000 0.00000
|
|
127 15F+3 0.00000 0.02035 0.00000 0.01331 0.05242
|
|
128 15F-3 0.00000 0.18658 0.00000 0.09978 0.04175
|
|
129 16F 0 -0.00930 0.00000 0.00630 0.00000 0.00000
|
|
130 16F+1 0.00000 0.00217 0.00000 0.00060 0.00055
|
|
131 16F-1 0.00000 -0.01283 0.00000 -0.00177 -0.01325
|
|
132 16F+2 -0.01179 0.00000 0.00706 0.00000 0.00000
|
|
133 16F-2 0.00046 0.00000 0.00870 0.00000 0.00000
|
|
134 16F+3 0.00000 -0.00280 0.00000 0.00153 0.00301
|
|
135 16F-3 0.00000 -0.00985 0.00000 0.00438 -0.00985
|
|
136 17G 0 0.00000 -0.01539 0.00000 -0.00173 -0.00869
|
|
137 17G+1 -0.00059 0.00000 0.00156 0.00000 0.00000
|
|
138 17G-1 0.01235 0.00000 -0.00435 0.00000 0.00000
|
|
139 17G+2 0.00000 -0.02138 0.00000 -0.00156 -0.01135
|
|
140 17G-2 0.00000 -0.00337 0.00000 -0.00050 0.00072
|
|
141 17G+3 -0.00115 0.00000 0.00449 0.00000 0.00000
|
|
142 17G-3 0.01021 0.00000 -0.00313 0.00000 0.00000
|
|
143 17G+4 0.00000 -0.02771 0.00000 0.00161 -0.00951
|
|
144 17G-4 0.00000 -0.00043 0.00000 0.00012 0.00440
|
|
31 32 33 34 35
|
|
V V V V V
|
|
Eigenvalues -- 0.97292 1.11496 1.33879 1.35817 1.38557
|
|
1 1 O 1S 0.04988 0.01798 0.00418 0.00000 0.00000
|
|
2 2S -0.06409 -0.02843 0.02335 0.00000 0.00000
|
|
3 3S 0.09787 0.11028 0.45328 0.00000 0.00000
|
|
4 4S -1.92532 -1.54540 -2.20901 0.00000 0.00000
|
|
5 5S 7.25646 -5.14965 -5.17450 0.00000 0.00000
|
|
6 6PX -0.03573 0.10024 0.02809 0.00000 0.00000
|
|
7 6PY -0.05882 -0.00925 -0.01078 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.03384 -0.01117
|
|
9 7PX 0.08409 0.15763 -0.00921 0.00000 0.00000
|
|
10 7PY -0.01845 -0.01676 0.04820 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.06616 0.02434
|
|
12 8PX -0.89140 1.72553 2.45226 0.00000 0.00000
|
|
13 8PY -0.40097 -0.33921 -0.81260 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.10529 -0.37649
|
|
15 9PX -0.61582 1.24586 2.24879 0.00000 0.00000
|
|
16 9PY -1.94003 -0.20124 -0.97828 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 -0.60286 -0.59397
|
|
18 10D 0 0.01397 -0.01103 -0.00692 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00938 0.03029
|
|
20 10D-1 0.00000 0.00000 0.00000 0.03599 -0.00866
|
|
21 10D+2 -0.00333 0.01598 0.01299 0.00000 0.00000
|
|
22 10D-2 0.00225 -0.00619 0.00869 0.00000 0.00000
|
|
23 11D 0 -0.00948 0.04825 0.11617 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 -0.02158 -0.03804
|
|
25 11D-1 0.00000 0.00000 0.00000 -0.05378 0.00965
|
|
26 11D+2 0.05441 -0.08634 -0.17517 0.00000 0.00000
|
|
27 11D-2 -0.00417 0.02293 0.06961 0.00000 0.00000
|
|
28 12D 0 -0.20499 -0.09615 0.59661 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.24926 1.29649
|
|
30 12D-1 0.00000 0.00000 0.00000 0.76008 -0.34945
|
|
31 12D+2 0.14348 0.15813 -0.97005 0.00000 0.00000
|
|
32 12D-2 -0.13714 0.00570 0.99448 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00195 -0.00556
|
|
34 13F+1 -0.00486 -0.01426 -0.00743 0.00000 0.00000
|
|
35 13F-1 -0.00403 0.00427 0.00020 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00355 0.00635
|
|
37 13F-2 0.00000 0.00000 0.00000 -0.00093 -0.00294
|
|
38 13F+3 0.00686 0.00979 0.00815 0.00000 0.00000
|
|
39 13F-3 -0.00956 -0.00660 -0.00525 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 -0.00542 0.09828
|
|
41 14F+1 0.06454 0.05331 -0.11635 0.00000 0.00000
|
|
42 14F-1 0.02161 -0.01420 0.04649 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 -0.01916 -0.12133
|
|
44 14F-2 0.00000 0.00000 0.00000 -0.00482 0.04171
|
|
45 14F+3 -0.08309 -0.04209 0.11266 0.00000 0.00000
|
|
46 14F-3 0.08605 0.01151 -0.12453 0.00000 0.00000
|
|
47 15G 0 0.00543 0.00225 -0.00977 0.00000 0.00000
|
|
48 15G+1 0.00000 0.00000 0.00000 -0.00128 -0.02263
|
|
49 15G-1 0.00000 0.00000 0.00000 0.00067 0.00588
|
|
50 15G+2 -0.00572 -0.00444 0.01204 0.00000 0.00000
|
|
51 15G-2 0.00247 0.00025 -0.00959 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00102 0.01454
|
|
53 15G-3 0.00000 0.00000 0.00000 -0.00010 -0.01327
|
|
54 15G+4 0.00946 0.00313 -0.00369 0.00000 0.00000
|
|
55 15G-4 -0.00559 -0.00303 0.01906 0.00000 0.00000
|
|
56 2 H 1S 0.02853 0.04043 -0.09513 0.00000 0.00000
|
|
57 2S -0.32503 -0.12100 -0.08419 0.00000 0.00000
|
|
58 3S -2.31317 5.19981 8.20513 0.00000 0.00000
|
|
59 4S 0.11452 1.21551 0.06226 0.00000 0.00000
|
|
60 5PX 0.01351 0.00345 -0.10133 0.00000 0.00000
|
|
61 5PY 0.00534 -0.01482 0.01925 0.00000 0.00000
|
|
62 5PZ 0.00000 0.00000 0.00000 0.00325 -0.01281
|
|
63 6PX -0.34160 -0.05128 1.10178 0.00000 0.00000
|
|
64 6PY 0.03663 0.08482 -0.21583 0.00000 0.00000
|
|
65 6PZ 0.00000 0.00000 0.00000 -0.00149 0.11335
|
|
66 7PX -0.49717 3.95124 3.06803 0.00000 0.00000
|
|
67 7PY 0.51602 -1.23090 -0.41702 0.00000 0.00000
|
|
68 7PZ 0.00000 0.00000 0.00000 0.23955 1.22114
|
|
69 8D 0 0.00499 0.01497 -0.01637 0.00000 0.00000
|
|
70 8D+1 0.00000 0.00000 0.00000 -0.00225 0.00016
|
|
71 8D-1 0.00000 0.00000 0.00000 -0.01924 -0.00693
|
|
72 8D+2 -0.01440 -0.01812 0.03052 0.00000 0.00000
|
|
73 8D-2 0.00974 0.01189 -0.01292 0.00000 0.00000
|
|
74 9D 0 0.06241 -0.26795 -0.33819 0.00000 0.00000
|
|
75 9D+1 0.00000 0.00000 0.00000 0.03948 0.34528
|
|
76 9D-1 0.00000 0.00000 0.00000 0.11381 -0.03013
|
|
77 9D+2 -0.03572 0.41387 0.55482 0.00000 0.00000
|
|
78 9D-2 0.02513 -0.18410 -0.14375 0.00000 0.00000
|
|
79 10F 0 0.00000 0.00000 0.00000 -0.00154 -0.04145
|
|
80 10F+1 -0.01025 -0.04321 -0.04780 0.00000 0.00000
|
|
81 10F-1 0.00083 0.01098 0.00657 0.00000 0.00000
|
|
82 10F+2 0.00000 0.00000 0.00000 0.00153 0.05184
|
|
83 10F-2 0.00000 0.00000 0.00000 -0.00826 -0.02236
|
|
84 10F+3 0.01314 0.04727 0.06184 0.00000 0.00000
|
|
85 10F-3 0.00221 -0.03507 -0.01871 0.00000 0.00000
|
|
86 3 Cl 1S 0.00506 0.00315 0.00025 0.00000 0.00000
|
|
87 2S -0.01156 -0.01612 -0.00004 0.00000 0.00000
|
|
88 3S 0.03037 0.00784 0.00196 0.00000 0.00000
|
|
89 4S -0.06485 -0.17844 -0.02191 0.00000 0.00000
|
|
90 5S 1.20812 0.81723 0.38619 0.00000 0.00000
|
|
91 6S -3.97049 -0.69677 -0.83856 0.00000 0.00000
|
|
92 7PX 0.00780 -0.01046 -0.06318 0.00000 0.00000
|
|
93 7PY 0.05098 0.02068 0.02909 0.00000 0.00000
|
|
94 7PZ 0.00000 0.00000 0.00000 -0.07814 0.00651
|
|
95 8PX 0.00257 0.00792 -0.00892 0.00000 0.00000
|
|
96 8PY -0.04352 -0.00009 -0.00704 0.00000 0.00000
|
|
97 8PZ 0.00000 0.00000 0.00000 -0.02076 -0.00142
|
|
98 9PX -0.02922 -0.00285 0.21303 0.00000 0.00000
|
|
99 9PY 0.12364 -0.07211 -0.02517 0.00000 0.00000
|
|
100 9PZ 0.00000 0.00000 0.00000 0.30309 -0.01451
|
|
101 10PX 0.05888 0.05330 -0.10046 0.00000 0.00000
|
|
102 10PY -1.30616 0.31023 -0.18961 0.00000 0.00000
|
|
103 10PZ 0.00000 0.00000 0.00000 -0.16132 0.00955
|
|
104 11PX -0.13042 0.19227 0.06992 0.00000 0.00000
|
|
105 11PY -1.72174 -0.33267 -0.39559 0.00000 0.00000
|
|
106 11PZ 0.00000 0.00000 0.00000 0.33170 0.00769
|
|
107 12D 0 0.57158 0.18355 0.21362 0.00000 0.00000
|
|
108 12D+1 0.00000 0.00000 0.00000 -0.02419 -0.13918
|
|
109 12D-1 0.00000 0.00000 0.00000 0.65306 -0.17946
|
|
110 12D+2 1.22518 -0.08466 0.31019 0.00000 0.00000
|
|
111 12D-2 -0.17498 0.26512 0.71198 0.00000 0.00000
|
|
112 13D 0 0.00219 -0.02008 0.03973 0.00000 0.00000
|
|
113 13D+1 0.00000 0.00000 0.00000 -0.00400 0.08203
|
|
114 13D-1 0.00000 0.00000 0.00000 -0.21388 0.13991
|
|
115 13D+2 0.06139 -0.00998 -0.06813 0.00000 0.00000
|
|
116 13D-2 -0.00119 -0.03663 -0.43790 0.00000 0.00000
|
|
117 14D 0 0.01005 0.02973 0.01532 0.00000 0.00000
|
|
118 14D+1 0.00000 0.00000 0.00000 -0.00796 -0.00690
|
|
119 14D-1 0.00000 0.00000 0.00000 0.03286 0.00955
|
|
120 14D+2 0.07279 0.00469 -0.00711 0.00000 0.00000
|
|
121 14D-2 -0.02700 0.01341 -0.01101 0.00000 0.00000
|
|
122 15F 0 0.00000 0.00000 0.00000 0.24986 -0.23095
|
|
123 15F+1 -0.00765 -0.07980 0.04336 0.00000 0.00000
|
|
124 15F-1 0.22506 -0.03146 0.04185 0.00000 0.00000
|
|
125 15F+2 0.00000 0.00000 0.00000 0.33528 0.01749
|
|
126 15F-2 0.00000 0.00000 0.00000 0.18252 0.49137
|
|
127 15F+3 0.01751 -0.10552 0.26513 0.00000 0.00000
|
|
128 15F-3 0.17336 0.05648 0.09617 0.00000 0.00000
|
|
129 16F 0 0.00000 0.00000 0.00000 -0.01220 0.02137
|
|
130 16F+1 -0.00032 0.01315 0.00293 0.00000 0.00000
|
|
131 16F-1 -0.02262 -0.00511 -0.00609 0.00000 0.00000
|
|
132 16F+2 0.00000 0.00000 0.00000 -0.01734 -0.00905
|
|
133 16F-2 0.00000 0.00000 0.00000 -0.01822 -0.04472
|
|
134 16F+3 -0.00499 0.01758 -0.00589 0.00000 0.00000
|
|
135 16F-3 -0.01751 -0.00339 -0.00833 0.00000 0.00000
|
|
136 17G 0 -0.01769 -0.00699 -0.01003 0.00000 0.00000
|
|
137 17G+1 0.00000 0.00000 0.00000 -0.00217 -0.00141
|
|
138 17G-1 0.00000 0.00000 0.00000 -0.01553 0.00350
|
|
139 17G+2 -0.02537 -0.00397 -0.01093 0.00000 0.00000
|
|
140 17G-2 0.00319 -0.01128 -0.01306 0.00000 0.00000
|
|
141 17G+3 0.00000 0.00000 0.00000 -0.00513 -0.00670
|
|
142 17G-3 0.00000 0.00000 0.00000 -0.01486 0.00963
|
|
143 17G+4 -0.02915 0.00702 -0.00904 0.00000 0.00000
|
|
144 17G-4 0.00855 -0.00989 -0.02247 0.00000 0.00000
|
|
36 37 38 39 40
|
|
V V V V V
|
|
Eigenvalues -- 1.44434 1.47738 1.52393 1.53024 1.54269
|
|
1 1 O 1S 0.00765 0.01506 0.02142 0.00000 0.00000
|
|
2 2S 0.00508 -0.04204 -0.04641 0.00000 0.00000
|
|
3 3S 0.31539 -0.18217 -0.11082 0.00000 0.00000
|
|
4 4S -1.90969 -0.20893 -0.33294 0.00000 0.00000
|
|
5 5S -2.02596 7.96638 2.39392 0.00000 0.00000
|
|
6 6PX -0.02131 -0.05651 0.02907 0.00000 0.00000
|
|
7 6PY -0.02528 -0.01086 -0.00457 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 -0.00566 0.00291
|
|
9 7PX -0.11493 -0.02478 0.04588 0.00000 0.00000
|
|
10 7PY 0.02318 0.06355 0.09755 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 -0.05518 0.01954
|
|
12 8PX 1.80135 -1.33616 -0.11698 0.00000 0.00000
|
|
13 8PY -0.61461 -0.21074 -0.42541 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.17805 -0.02214
|
|
15 9PX 2.25452 -1.96518 -0.04056 0.00000 0.00000
|
|
16 9PY -1.07805 -1.59251 -1.22198 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.11292 0.02435
|
|
18 10D 0 -0.00556 -0.02613 -0.00474 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 -0.00165 -0.00299
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00464 -0.00559
|
|
21 10D+2 -0.00114 -0.01149 -0.01132 0.00000 0.00000
|
|
22 10D-2 -0.02573 0.00939 0.00717 0.00000 0.00000
|
|
23 11D 0 0.09416 0.03601 -0.01672 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 -0.00376 0.00550
|
|
25 11D-1 0.00000 0.00000 0.00000 -0.00472 0.01084
|
|
26 11D+2 -0.11665 0.07039 0.05264 0.00000 0.00000
|
|
27 11D-2 0.08372 -0.02216 -0.03111 0.00000 0.00000
|
|
28 12D 0 0.33020 -1.22485 -0.33845 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 -0.23188 -0.08100
|
|
30 12D-1 0.00000 0.00000 0.00000 0.02814 -0.06665
|
|
31 12D+2 -1.47533 0.05405 -0.42597 0.00000 0.00000
|
|
32 12D-2 -0.57358 -0.06187 0.26875 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00416 -0.00306
|
|
34 13F+1 -0.00489 -0.00080 0.00255 0.00000 0.00000
|
|
35 13F-1 -0.00008 -0.00471 -0.00295 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00240 -0.00226
|
|
37 13F-2 0.00000 0.00000 0.00000 -0.00172 0.00303
|
|
38 13F+3 0.00184 0.00257 -0.00405 0.00000 0.00000
|
|
39 13F-3 -0.01568 -0.00611 0.00174 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 -0.05413 0.02249
|
|
41 14F+1 -0.10458 0.06933 0.01390 0.00000 0.00000
|
|
42 14F-1 0.02170 0.03872 0.03041 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 -0.00091 0.02289
|
|
44 14F-2 0.00000 0.00000 0.00000 -0.00470 -0.02181
|
|
45 14F+3 0.16118 -0.07213 -0.01771 0.00000 0.00000
|
|
46 14F-3 0.07085 0.08502 0.02142 0.00000 0.00000
|
|
47 15G 0 -0.00656 0.00886 0.00235 0.00000 0.00000
|
|
48 15G+1 0.00000 0.00000 0.00000 0.00701 0.00006
|
|
49 15G-1 0.00000 0.00000 0.00000 0.00173 -0.00191
|
|
50 15G+2 0.01507 -0.00535 -0.00001 0.00000 0.00000
|
|
51 15G-2 0.00271 0.00357 -0.00244 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 -0.00650 -0.00196
|
|
53 15G-3 0.00000 0.00000 0.00000 0.00230 0.00014
|
|
54 15G+4 -0.02036 0.01144 0.00625 0.00000 0.00000
|
|
55 15G-4 -0.00074 -0.00852 0.00660 0.00000 0.00000
|
|
56 2 H 1S -0.07381 0.02140 0.02814 0.00000 0.00000
|
|
57 2S -0.11937 -0.44328 0.47023 0.00000 0.00000
|
|
58 3S 6.11459 -4.94556 -0.78389 0.00000 0.00000
|
|
59 4S 0.11127 0.02731 0.53436 0.00000 0.00000
|
|
60 5PX -0.07767 0.01723 0.02903 0.00000 0.00000
|
|
61 5PY 0.02338 0.00890 -0.03277 0.00000 0.00000
|
|
62 5PZ 0.00000 0.00000 0.00000 0.01373 -0.00031
|
|
63 6PX 0.85788 -0.38979 -0.19486 0.00000 0.00000
|
|
64 6PY -0.24588 0.01993 0.19180 0.00000 0.00000
|
|
65 6PZ 0.00000 0.00000 0.00000 -0.06826 0.00054
|
|
66 7PX 1.96041 -1.82852 0.14704 0.00000 0.00000
|
|
67 7PY -1.16244 0.74036 -0.07612 0.00000 0.00000
|
|
68 7PZ 0.00000 0.00000 0.00000 -0.06303 -0.11042
|
|
69 8D 0 -0.01500 0.01804 -0.00287 0.00000 0.00000
|
|
70 8D+1 0.00000 0.00000 0.00000 -0.00167 0.00163
|
|
71 8D-1 0.00000 0.00000 0.00000 -0.02883 0.00448
|
|
72 8D+2 0.02547 -0.00170 -0.01431 0.00000 0.00000
|
|
73 8D-2 -0.01493 0.00287 0.00765 0.00000 0.00000
|
|
74 9D 0 -0.24033 0.05938 0.09555 0.00000 0.00000
|
|
75 9D+1 0.00000 0.00000 0.00000 -0.08524 -0.02405
|
|
76 9D-1 0.00000 0.00000 0.00000 0.21985 -0.03459
|
|
77 9D+2 0.26423 -0.25137 0.04410 0.00000 0.00000
|
|
78 9D-2 -0.39508 0.11947 0.06964 0.00000 0.00000
|
|
79 10F 0 0.00000 0.00000 0.00000 0.01525 0.00388
|
|
80 10F+1 -0.03227 0.01482 0.01229 0.00000 0.00000
|
|
81 10F-1 0.01987 -0.00341 -0.00718 0.00000 0.00000
|
|
82 10F+2 0.00000 0.00000 0.00000 -0.00939 -0.00027
|
|
83 10F-2 0.00000 0.00000 0.00000 0.00869 0.00112
|
|
84 10F+3 0.01055 -0.00237 -0.00167 0.00000 0.00000
|
|
85 10F-3 -0.06566 0.01381 0.01432 0.00000 0.00000
|
|
86 3 Cl 1S 0.00243 -0.00602 0.00970 0.00000 0.00000
|
|
87 2S 0.00913 0.02893 0.01171 0.00000 0.00000
|
|
88 3S 0.03085 -0.02066 0.09529 0.00000 0.00000
|
|
89 4S 0.12536 0.15680 0.33885 0.00000 0.00000
|
|
90 5S 0.50873 0.02894 0.06708 0.00000 0.00000
|
|
91 6S -2.09977 -2.76860 -2.04350 0.00000 0.00000
|
|
92 7PX -0.00570 0.02431 0.03270 0.00000 0.00000
|
|
93 7PY 0.05480 0.08067 -0.03624 0.00000 0.00000
|
|
94 7PZ 0.00000 0.00000 0.00000 -0.07514 0.05079
|
|
95 8PX -0.01427 0.01920 0.02143 0.00000 0.00000
|
|
96 8PY -0.02283 -0.03023 -0.06901 0.00000 0.00000
|
|
97 8PZ 0.00000 0.00000 0.00000 -0.05091 0.03243
|
|
98 9PX 0.07699 -0.13713 -0.18674 0.00000 0.00000
|
|
99 9PY 0.03832 0.01197 0.47213 0.00000 0.00000
|
|
100 9PZ 0.00000 0.00000 0.00000 0.41405 -0.27252
|
|
101 10PX -0.24262 0.19799 0.23446 0.00000 0.00000
|
|
102 10PY -0.90634 -1.55541 -1.42782 0.00000 0.00000
|
|
103 10PZ 0.00000 0.00000 0.00000 -0.45901 0.28651
|
|
104 11PX -0.04812 0.06523 0.00253 0.00000 0.00000
|
|
105 11PY -0.92610 -1.06744 -0.70623 0.00000 0.00000
|
|
106 11PZ 0.00000 0.00000 0.00000 0.13056 -0.10013
|
|
107 12D 0 0.50048 1.01745 0.35892 0.00000 0.00000
|
|
108 12D+1 0.00000 0.00000 0.00000 0.06473 -0.84550
|
|
109 12D-1 0.00000 0.00000 0.00000 -0.64025 0.35035
|
|
110 12D+2 1.10916 1.27321 1.41782 0.00000 0.00000
|
|
111 12D-2 -0.45933 0.11136 0.08534 0.00000 0.00000
|
|
112 13D 0 0.10107 -0.50897 0.09205 0.00000 0.00000
|
|
113 13D+1 0.00000 0.00000 0.00000 -0.06989 1.00746
|
|
114 13D-1 0.00000 0.00000 0.00000 0.71638 -0.42085
|
|
115 13D+2 -0.37712 -0.22536 -0.78291 0.00000 0.00000
|
|
116 13D-2 0.32229 -0.06203 0.00455 0.00000 0.00000
|
|
117 14D 0 0.01486 -0.07761 -0.01226 0.00000 0.00000
|
|
118 14D+1 0.00000 0.00000 0.00000 -0.01268 0.13386
|
|
119 14D-1 0.00000 0.00000 0.00000 0.10193 -0.06073
|
|
120 14D+2 -0.07035 -0.05980 -0.13140 0.00000 0.00000
|
|
121 14D-2 0.04039 0.00187 -0.00812 0.00000 0.00000
|
|
122 15F 0 0.00000 0.00000 0.00000 0.50808 0.34578
|
|
123 15F+1 0.05599 -0.12939 -0.21529 0.00000 0.00000
|
|
124 15F-1 0.04821 -0.12986 0.38284 0.00000 0.00000
|
|
125 15F+2 0.00000 0.00000 0.00000 -0.54767 -0.19028
|
|
126 15F-2 0.00000 0.00000 0.00000 0.23024 0.20845
|
|
127 15F+3 -0.27811 0.10420 0.10893 0.00000 0.00000
|
|
128 15F-3 0.29307 0.57933 -0.31938 0.00000 0.00000
|
|
129 16F 0 0.00000 0.00000 0.00000 -0.05740 -0.03133
|
|
130 16F+1 -0.00665 0.01484 0.02128 0.00000 0.00000
|
|
131 16F-1 -0.00591 0.00668 -0.03879 0.00000 0.00000
|
|
132 16F+2 0.00000 0.00000 0.00000 0.04708 0.02162
|
|
133 16F-2 0.00000 0.00000 0.00000 -0.02430 -0.01420
|
|
134 16F+3 0.01856 -0.00469 -0.00849 0.00000 0.00000
|
|
135 16F-3 -0.02831 -0.05752 0.02018 0.00000 0.00000
|
|
136 17G 0 -0.02384 -0.01588 -0.02033 0.00000 0.00000
|
|
137 17G+1 0.00000 0.00000 0.00000 -0.00320 -0.00225
|
|
138 17G-1 0.00000 0.00000 0.00000 0.00643 0.00228
|
|
139 17G+2 -0.03182 -0.02859 -0.02711 0.00000 0.00000
|
|
140 17G-2 0.00246 0.00344 -0.00678 0.00000 0.00000
|
|
141 17G+3 0.00000 0.00000 0.00000 -0.00341 -0.00417
|
|
142 17G-3 0.00000 0.00000 0.00000 -0.00401 -0.00154
|
|
143 17G+4 -0.03453 -0.05185 -0.02914 0.00000 0.00000
|
|
144 17G-4 0.01334 0.00671 -0.01028 0.00000 0.00000
|
|
41 42 43 44 45
|
|
V V V V V
|
|
Eigenvalues -- 1.54358 1.56763 1.57291 1.62702 1.65664
|
|
1 1 O 1S 0.01053 0.00000 0.00555 0.00121 0.00000
|
|
2 2S -0.02357 0.00000 -0.00109 -0.00295 0.00000
|
|
3 3S -0.09856 0.00000 0.13203 -0.00981 0.00000
|
|
4 4S 0.19304 0.00000 -0.69219 -0.02161 0.00000
|
|
5 5S 1.35611 0.00000 -3.53828 0.40954 0.00000
|
|
6 6PX 0.02631 0.00000 0.03018 -0.00493 0.00000
|
|
7 6PY -0.00067 0.00000 0.00862 -0.00016 0.00000
|
|
8 6PZ 0.00000 -0.00255 0.00000 0.00000 -0.00907
|
|
9 7PX 0.02460 0.00000 0.01859 0.02112 0.00000
|
|
10 7PY 0.03770 0.00000 0.04048 -0.02149 0.00000
|
|
11 7PZ 0.00000 -0.03143 0.00000 0.00000 -0.06269
|
|
12 8PX -0.27903 0.00000 1.08635 -0.14176 0.00000
|
|
13 8PY -0.06239 0.00000 -0.23067 0.14443 0.00000
|
|
14 8PZ 0.00000 0.07875 0.00000 0.00000 0.18382
|
|
15 9PX -0.20844 0.00000 1.75339 -0.38109 0.00000
|
|
16 9PY -0.47525 0.00000 -0.25487 0.50460 0.00000
|
|
17 9PZ 0.00000 0.29404 0.00000 0.00000 0.38767
|
|
18 10D 0 0.00186 0.00000 0.01102 0.00797 0.00000
|
|
19 10D+1 0.00000 -0.00506 0.00000 0.00000 -0.01230
|
|
20 10D-1 0.00000 0.01188 0.00000 0.00000 0.00123
|
|
21 10D+2 -0.00740 0.00000 0.00246 -0.00122 0.00000
|
|
22 10D-2 0.00270 0.00000 -0.00429 -0.01148 0.00000
|
|
23 11D 0 -0.03736 0.00000 0.00074 -0.01708 0.00000
|
|
24 11D+1 0.00000 0.00944 0.00000 0.00000 0.00894
|
|
25 11D-1 0.00000 -0.02439 0.00000 0.00000 0.00587
|
|
26 11D+2 0.05583 0.00000 -0.06266 0.00197 0.00000
|
|
27 11D-2 -0.02337 0.00000 0.01624 0.00685 0.00000
|
|
28 12D 0 -0.10884 0.00000 0.55403 0.13844 0.00000
|
|
29 12D+1 0.00000 -0.16857 0.00000 0.00000 -0.56899
|
|
30 12D-1 0.00000 0.21630 0.00000 0.00000 0.03282
|
|
31 12D+2 -0.13011 0.00000 -0.53380 -0.00607 0.00000
|
|
32 12D-2 -0.00163 0.00000 0.11814 -0.38677 0.00000
|
|
33 13F 0 0.00000 0.00497 0.00000 0.00000 0.00290
|
|
34 13F+1 0.00226 0.00000 -0.00111 -0.00253 0.00000
|
|
35 13F-1 -0.00189 0.00000 -0.00266 -0.00140 0.00000
|
|
36 13F+2 0.00000 0.00441 0.00000 0.00000 -0.00177
|
|
37 13F-2 0.00000 0.00182 0.00000 0.00000 0.00063
|
|
38 13F+3 -0.00392 0.00000 0.00006 -0.00724 0.00000
|
|
39 13F-3 0.00171 0.00000 0.00074 -0.00012 0.00000
|
|
40 14F 0 0.00000 -0.04349 0.00000 0.00000 -0.05133
|
|
41 14F+1 0.02164 0.00000 -0.04960 0.02251 0.00000
|
|
42 14F-1 0.00966 0.00000 0.03603 0.00744 0.00000
|
|
43 14F+2 0.00000 -0.03374 0.00000 0.00000 0.04380
|
|
44 14F-2 0.00000 -0.01086 0.00000 0.00000 -0.02606
|
|
45 14F+3 -0.00544 0.00000 0.05057 0.06046 0.00000
|
|
46 14F-3 0.02565 0.00000 -0.02487 0.02741 0.00000
|
|
47 15G 0 -0.00019 0.00000 -0.00236 0.00120 0.00000
|
|
48 15G+1 0.00000 0.00186 0.00000 0.00000 0.00978
|
|
49 15G-1 0.00000 0.00105 0.00000 0.00000 -0.00171
|
|
50 15G+2 0.00174 0.00000 0.00555 -0.00061 0.00000
|
|
51 15G-2 -0.00140 0.00000 -0.00250 0.00160 0.00000
|
|
52 15G+3 0.00000 -0.00163 0.00000 0.00000 -0.00704
|
|
53 15G-3 0.00000 0.00414 0.00000 0.00000 0.00249
|
|
54 15G+4 0.00068 0.00000 -0.00554 -0.00477 0.00000
|
|
55 15G-4 -0.00071 0.00000 0.00813 -0.00776 0.00000
|
|
56 2 H 1S 0.02199 0.00000 -0.01944 0.00530 0.00000
|
|
57 2S 0.28607 0.00000 0.23967 0.03751 0.00000
|
|
58 3S -1.13877 0.00000 4.21643 -0.71406 0.00000
|
|
59 4S 0.33481 0.00000 0.27721 -0.18638 0.00000
|
|
60 5PX 0.03273 0.00000 -0.02490 0.00386 0.00000
|
|
61 5PY -0.00442 0.00000 -0.01426 -0.01039 0.00000
|
|
62 5PZ 0.00000 0.00002 0.00000 0.00000 0.00206
|
|
63 6PX -0.22909 0.00000 0.35061 -0.04816 0.00000
|
|
64 6PY 0.04173 0.00000 0.04123 0.05835 0.00000
|
|
65 6PZ 0.00000 -0.01332 0.00000 0.00000 -0.00730
|
|
66 7PX -0.18900 0.00000 1.60958 -0.30705 0.00000
|
|
67 7PY 0.03963 0.00000 -0.70433 -0.42594 0.00000
|
|
68 7PZ 0.00000 -0.32771 0.00000 0.00000 -0.40819
|
|
69 8D 0 0.01114 0.00000 -0.01975 -0.00564 0.00000
|
|
70 8D+1 0.00000 -0.00479 0.00000 0.00000 -0.00459
|
|
71 8D-1 0.00000 0.00360 0.00000 0.00000 -0.01384
|
|
72 8D+2 0.00331 0.00000 -0.00301 -0.01213 0.00000
|
|
73 8D-2 -0.00052 0.00000 0.00716 0.00103 0.00000
|
|
74 9D 0 0.02024 0.00000 -0.02095 0.06585 0.00000
|
|
75 9D+1 0.00000 -0.00146 0.00000 0.00000 -0.12090
|
|
76 9D-1 0.00000 -0.02222 0.00000 0.00000 0.13411
|
|
77 9D+2 -0.16663 0.00000 0.28115 0.03130 0.00000
|
|
78 9D-2 0.06380 0.00000 -0.15603 -0.08142 0.00000
|
|
79 10F 0 0.00000 0.00214 0.00000 0.00000 0.01916
|
|
80 10F+1 0.01553 0.00000 -0.01589 0.00225 0.00000
|
|
81 10F-1 0.00097 0.00000 0.00447 0.00772 0.00000
|
|
82 10F+2 0.00000 -0.00945 0.00000 0.00000 -0.02170
|
|
83 10F-2 0.00000 -0.00241 0.00000 0.00000 0.01238
|
|
84 10F+3 -0.01625 0.00000 0.00886 -0.01189 0.00000
|
|
85 10F-3 0.01450 0.00000 -0.01376 -0.01833 0.00000
|
|
86 3 Cl 1S 0.00339 0.00000 0.01309 0.00070 0.00000
|
|
87 2S 0.00318 0.00000 -0.00833 -0.00083 0.00000
|
|
88 3S 0.03230 0.00000 0.10338 0.00512 0.00000
|
|
89 4S 0.10358 0.00000 0.20745 0.01217 0.00000
|
|
90 5S 0.08434 0.00000 0.12544 -0.06121 0.00000
|
|
91 6S -0.87618 0.00000 -0.25120 0.35504 0.00000
|
|
92 7PX 0.01950 0.00000 -0.01144 0.30055 0.00000
|
|
93 7PY 0.01038 0.00000 -0.11830 -0.07132 0.00000
|
|
94 7PZ 0.00000 -0.08799 0.00000 0.00000 0.32030
|
|
95 8PX 0.01332 0.00000 -0.00787 0.18165 0.00000
|
|
96 8PY -0.01270 0.00000 -0.07059 -0.03580 0.00000
|
|
97 8PZ 0.00000 -0.05368 0.00000 0.00000 0.19654
|
|
98 9PX -0.10615 0.00000 0.06019 -1.62090 0.00000
|
|
99 9PY 0.05206 0.00000 0.63149 0.35022 0.00000
|
|
100 9PZ 0.00000 0.46706 0.00000 0.00000 -1.75016
|
|
101 10PX 0.11290 0.00000 -0.10430 1.78056 0.00000
|
|
102 10PY -0.40382 0.00000 -0.56831 -0.27618 0.00000
|
|
103 10PZ 0.00000 -0.49420 0.00000 0.00000 1.97531
|
|
104 11PX 0.01291 0.00000 -0.03594 -0.61061 0.00000
|
|
105 11PY -0.36264 0.00000 0.04351 0.29335 0.00000
|
|
106 11PZ 0.00000 0.13027 0.00000 0.00000 -0.86141
|
|
107 12D 0 0.44070 0.00000 0.83545 -0.21663 0.00000
|
|
108 12D+1 0.00000 -0.57595 0.00000 0.00000 0.08850
|
|
109 12D-1 0.00000 -0.60453 0.00000 0.00000 -0.38910
|
|
110 12D+2 0.40067 0.00000 -0.18542 -0.05937 0.00000
|
|
111 12D-2 0.16924 0.00000 -0.14735 0.44830 0.00000
|
|
112 13D 0 -0.33167 0.00000 -0.90342 0.17607 0.00000
|
|
113 13D+1 0.00000 0.67367 0.00000 0.00000 -0.06321
|
|
114 13D-1 0.00000 0.70352 0.00000 0.00000 0.35170
|
|
115 13D+2 -0.12059 0.00000 0.23858 -0.03002 0.00000
|
|
116 13D-2 -0.17611 0.00000 0.15408 -0.51153 0.00000
|
|
117 14D 0 -0.04891 0.00000 -0.12731 0.02114 0.00000
|
|
118 14D+1 0.00000 0.09395 0.00000 0.00000 -0.00486
|
|
119 14D-1 0.00000 0.10174 0.00000 0.00000 0.04496
|
|
120 14D+2 -0.02483 0.00000 0.02519 -0.00661 0.00000
|
|
121 14D-2 -0.02113 0.00000 0.01482 -0.08555 0.00000
|
|
122 15F 0 0.00000 -0.47136 0.00000 0.00000 0.00647
|
|
123 15F+1 0.95075 0.00000 -0.20866 -0.00418 0.00000
|
|
124 15F-1 0.09591 0.00000 -0.22438 -0.36322 0.00000
|
|
125 15F+2 0.00000 0.25020 0.00000 0.00000 0.28417
|
|
126 15F-2 0.00000 -0.14766 0.00000 0.00000 0.39693
|
|
127 15F+3 -0.14443 0.00000 -0.00499 0.15416 0.00000
|
|
128 15F-3 -0.03244 0.00000 -0.27921 0.05656 0.00000
|
|
129 16F 0 0.00000 0.04229 0.00000 0.00000 0.00134
|
|
130 16F+1 -0.09334 0.00000 0.02066 0.00142 0.00000
|
|
131 16F-1 -0.01175 0.00000 0.01466 0.03277 0.00000
|
|
132 16F+2 0.00000 -0.02817 0.00000 0.00000 -0.02206
|
|
133 16F-2 0.00000 0.01483 0.00000 0.00000 -0.03675
|
|
134 16F+3 0.01817 0.00000 -0.00260 -0.01082 0.00000
|
|
135 16F-3 0.00053 0.00000 0.02355 -0.00381 0.00000
|
|
136 17G 0 -0.00411 0.00000 -0.00463 -0.00110 0.00000
|
|
137 17G+1 0.00000 -0.00036 0.00000 0.00000 0.00002
|
|
138 17G-1 0.00000 -0.00359 0.00000 0.00000 0.00371
|
|
139 17G+2 -0.01006 0.00000 -0.00346 0.00004 0.00000
|
|
140 17G-2 0.00600 0.00000 -0.00595 0.00070 0.00000
|
|
141 17G+3 0.00000 -0.00121 0.00000 0.00000 0.00270
|
|
142 17G-3 0.00000 -0.00176 0.00000 0.00000 -0.00128
|
|
143 17G+4 -0.01651 0.00000 -0.00041 0.00570 0.00000
|
|
144 17G-4 -0.00352 0.00000 -0.00607 0.00329 0.00000
|
|
46 47 48 49 50
|
|
V V V V V
|
|
Eigenvalues -- 1.66928 1.67237 1.71214 1.82946 1.91301
|
|
1 1 O 1S 0.00000 -0.01004 0.00618 -0.00367 0.01216
|
|
2 2S 0.00000 0.02239 -0.00504 -0.00506 -0.02154
|
|
3 3S 0.00000 0.08793 0.09679 -0.21032 -0.13356
|
|
4 4S 0.00000 -0.07206 -0.73389 1.77905 0.57521
|
|
5 5S 0.00000 -3.41654 0.01638 -2.23990 3.64636
|
|
6 6PX 0.00000 0.03266 -0.01730 0.03888 0.08270
|
|
7 6PY 0.00000 -0.02420 -0.00748 0.07123 -0.06787
|
|
8 6PZ -0.00017 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.01090 -0.05483 0.04341 0.05868
|
|
10 7PY 0.00000 -0.03221 0.00343 0.13464 -0.13072
|
|
11 7PZ 0.02377 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.88730 0.33339 -0.53139 -0.65760
|
|
13 8PY 0.00000 -0.25791 -0.25173 0.33912 0.24996
|
|
14 8PZ -0.23778 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 1.72237 0.28682 0.05618 0.21188
|
|
16 9PY 0.00000 0.16256 -0.86807 1.68632 -1.62454
|
|
17 9PZ -0.31948 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 -0.00458 -0.01195 0.03950 0.00863
|
|
19 10D+1 0.02327 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00634 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 -0.00664 0.00734 0.01528 -0.03877
|
|
22 10D-2 0.00000 -0.00519 0.01173 0.00457 0.00288
|
|
23 11D 0 0.00000 0.03409 0.05251 -0.14214 -0.08489
|
|
24 11D+1 -0.01693 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 -0.01588 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 -0.01063 -0.03436 -0.00345 0.21089
|
|
27 11D-2 0.00000 0.01999 0.02763 -0.01861 -0.05523
|
|
28 12D 0 0.00000 0.17419 -0.22903 1.06238 -0.00669
|
|
29 12D+1 1.04188 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.04026 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 -0.69749 0.16884 0.93978 -1.36267
|
|
32 12D-2 0.00000 -0.11779 0.65139 0.00222 -0.63712
|
|
33 13F 0 -0.00211 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00169 -0.00250 0.00879 0.01698
|
|
35 13F-1 0.00000 0.00309 -0.00203 0.00594 -0.00886
|
|
36 13F+2 0.00644 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 -0.00191 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00018 0.01097 0.00010 -0.01118
|
|
39 13F-3 0.00000 -0.00049 -0.00255 0.01235 -0.00591
|
|
40 14F 0 0.06349 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 -0.05169 -0.01605 -0.01209 -0.03495
|
|
42 14F-1 0.00000 -0.03441 0.04036 -0.04056 0.02315
|
|
43 14F+2 -0.10727 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.04854 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.05152 -0.08053 -0.06002 0.06759
|
|
46 14F-3 0.00000 -0.01010 -0.06475 -0.04908 0.17434
|
|
47 15G 0 0.00000 -0.00316 0.00160 -0.00842 -0.00442
|
|
48 15G+1 -0.01628 0.00000 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00181 0.00000 0.00000 0.00000 0.00000
|
|
50 15G+2 0.00000 0.00614 -0.00129 -0.00424 0.01642
|
|
51 15G-2 0.00000 0.00059 -0.00427 -0.00143 0.00718
|
|
52 15G+3 0.01122 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 -0.00543 0.00000 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00000 -0.00923 0.00940 -0.00119 -0.01408
|
|
55 15G-4 0.00000 0.00170 0.01367 0.00117 -0.00732
|
|
56 2 H 1S 0.00000 -0.01714 -0.02273 0.01614 0.02163
|
|
57 2S 0.00000 0.17337 -0.29343 0.33305 1.22254
|
|
58 3S 0.00000 3.64341 1.02280 -1.30074 -3.07026
|
|
59 4S 0.00000 0.18675 -0.20734 -0.33170 0.67450
|
|
60 5PX 0.00000 -0.01532 -0.02373 0.04330 0.07639
|
|
61 5PY 0.00000 0.00412 0.00851 0.02003 0.01050
|
|
62 5PZ -0.00214 0.00000 0.00000 0.00000 0.00000
|
|
63 6PX 0.00000 0.26072 0.19318 -0.30995 -0.42504
|
|
64 6PY 0.00000 -0.06428 -0.08775 -0.07332 -0.07886
|
|
65 6PZ 0.00227 0.00000 0.00000 0.00000 0.00000
|
|
66 7PX 0.00000 1.25657 0.59963 -0.70409 -1.17961
|
|
67 7PY 0.00000 -0.65791 0.86954 0.61025 0.12747
|
|
68 7PZ 0.76897 0.00000 0.00000 0.00000 0.00000
|
|
69 8D 0 0.00000 0.00150 -0.01871 0.01355 0.03701
|
|
70 8D+1 0.00079 0.00000 0.00000 0.00000 0.00000
|
|
71 8D-1 0.01461 0.00000 0.00000 0.00000 0.00000
|
|
72 8D+2 0.00000 0.00822 0.00086 0.01295 0.01822
|
|
73 8D-2 0.00000 -0.00165 -0.00878 0.01246 -0.00850
|
|
74 9D 0 0.00000 -0.12465 0.03707 0.01464 -0.05653
|
|
75 9D+1 0.24990 0.00000 0.00000 0.00000 0.00000
|
|
76 9D-1 -0.15815 0.00000 0.00000 0.00000 0.00000
|
|
77 9D+2 0.00000 0.08514 0.19558 -0.31501 -0.69288
|
|
78 9D-2 0.00000 -0.14681 0.17743 0.08110 -0.07797
|
|
79 10F 0 -0.03638 0.00000 0.00000 0.00000 0.00000
|
|
80 10F+1 0.00000 -0.00544 -0.01413 0.01544 0.05286
|
|
81 10F-1 0.00000 0.00135 -0.01344 -0.00276 0.00133
|
|
82 10F+2 0.03135 0.00000 0.00000 0.00000 0.00000
|
|
83 10F-2 -0.02240 0.00000 0.00000 0.00000 0.00000
|
|
84 10F+3 0.00000 -0.00373 0.04358 -0.02339 -0.09189
|
|
85 10F-3 0.00000 -0.01911 0.01778 0.04457 0.00272
|
|
86 3 Cl 1S 0.00000 0.00132 -0.01041 0.01894 -0.01603
|
|
87 2S 0.00000 -0.00085 0.01020 -0.03095 0.02344
|
|
88 3S 0.00000 0.01103 -0.07950 0.13193 -0.11502
|
|
89 4S 0.00000 0.02122 -0.12785 0.10571 -0.11212
|
|
90 5S 0.00000 0.13302 -0.14253 -0.17425 0.14096
|
|
91 6S 0.00000 0.00847 -0.13622 2.45656 -2.25477
|
|
92 7PX 0.00000 0.17677 0.14060 0.01107 -0.06387
|
|
93 7PY 0.00000 0.18963 -0.11799 0.10483 -0.06195
|
|
94 7PZ 0.16631 0.00000 0.00000 0.00000 0.00000
|
|
95 8PX 0.00000 0.10692 0.09437 0.00470 -0.04615
|
|
96 8PY 0.00000 0.11116 -0.07596 0.12168 -0.07850
|
|
97 8PZ 0.10657 0.00000 0.00000 0.00000 0.00000
|
|
98 9PX 0.00000 -0.96010 -0.81745 -0.05000 0.42024
|
|
99 9PY 0.00000 -0.99860 0.68348 -0.97905 0.65783
|
|
100 9PZ -0.92946 0.00000 0.00000 0.00000 0.00000
|
|
101 10PX 0.00000 1.02662 1.07710 0.06792 -0.62415
|
|
102 10PY 0.00000 1.15933 -1.05209 2.69191 -2.12773
|
|
103 10PZ 1.10556 0.00000 0.00000 0.00000 0.00000
|
|
104 11PX 0.00000 -0.54884 -0.66229 -0.28656 0.02942
|
|
105 11PY 0.00000 -0.48072 0.40168 0.26541 -0.36537
|
|
106 11PZ -0.42698 0.00000 0.00000 0.00000 0.00000
|
|
107 12D 0 0.00000 0.42342 -0.22055 -0.46548 0.14053
|
|
108 12D+1 -0.17312 0.00000 0.00000 0.00000 0.00000
|
|
109 12D-1 -0.21182 0.00000 0.00000 0.00000 0.00000
|
|
110 12D+2 0.00000 -0.15198 -0.06294 -0.25856 0.57121
|
|
111 12D-2 0.00000 -0.32442 -0.87430 -0.52857 -0.61312
|
|
112 13D 0 0.00000 -0.32432 0.23527 -0.18667 0.27217
|
|
113 13D+1 0.12485 0.00000 0.00000 0.00000 0.00000
|
|
114 13D-1 0.26022 0.00000 0.00000 0.00000 0.00000
|
|
115 13D+2 0.00000 0.25486 0.11640 -0.67833 0.32114
|
|
116 13D-2 0.00000 0.23074 0.90176 0.32981 0.21380
|
|
117 14D 0 0.00000 -0.03942 0.02554 -0.00772 0.01507
|
|
118 14D+1 0.01109 0.00000 0.00000 0.00000 0.00000
|
|
119 14D-1 0.03619 0.00000 0.00000 0.00000 0.00000
|
|
120 14D+2 0.00000 0.04001 0.00655 -0.05166 0.01246
|
|
121 14D-2 0.00000 0.03240 0.12780 0.05173 0.02574
|
|
122 15F 0 0.30695 0.00000 0.00000 0.00000 0.00000
|
|
123 15F+1 0.00000 -0.07878 0.22313 0.03278 0.05800
|
|
124 15F-1 0.00000 0.67831 -0.14807 -0.43512 -0.08590
|
|
125 15F+2 -0.04167 0.00000 0.00000 0.00000 0.00000
|
|
126 15F-2 -0.72679 0.00000 0.00000 0.00000 0.00000
|
|
127 15F+3 0.00000 0.24130 0.12769 0.25579 0.60426
|
|
128 15F-3 0.00000 0.12191 -0.08777 0.14202 0.41938
|
|
129 16F 0 -0.02320 0.00000 0.00000 0.00000 0.00000
|
|
130 16F+1 0.00000 0.00806 -0.01732 -0.00398 -0.00745
|
|
131 16F-1 0.00000 -0.05564 0.01294 0.03316 0.00844
|
|
132 16F+2 0.00660 0.00000 0.00000 0.00000 0.00000
|
|
133 16F-2 0.06645 0.00000 0.00000 0.00000 0.00000
|
|
134 16F+3 0.00000 -0.02050 -0.00664 -0.01905 -0.04387
|
|
135 16F-3 0.00000 -0.00735 0.00786 -0.01265 -0.03016
|
|
136 17G 0 0.00000 -0.00097 -0.00116 0.01435 -0.01686
|
|
137 17G+1 -0.00124 0.00000 0.00000 0.00000 0.00000
|
|
138 17G-1 -0.00518 0.00000 0.00000 0.00000 0.00000
|
|
139 17G+2 0.00000 -0.00137 -0.00025 0.02089 -0.03031
|
|
140 17G-2 0.00000 0.00040 -0.00604 0.00866 0.01504
|
|
141 17G+3 -0.00740 0.00000 0.00000 0.00000 0.00000
|
|
142 17G-3 0.00305 0.00000 0.00000 0.00000 0.00000
|
|
143 17G+4 0.00000 -0.00419 -0.00285 0.03847 -0.03335
|
|
144 17G-4 0.00000 0.00062 -0.00437 0.00500 0.00129
|
|
51 52 53 54 55
|
|
V V V V V
|
|
Eigenvalues -- 2.00362 2.02758 2.14501 2.26663 2.39986
|
|
1 1 O 1S -0.00095 0.00000 -0.02601 0.00000 0.00677
|
|
2 2S 0.00845 0.00000 0.02937 0.00000 -0.00230
|
|
3 3S 0.08861 0.00000 -0.11376 0.00000 0.02336
|
|
4 4S -0.41018 0.00000 0.44119 0.00000 0.24479
|
|
5 5S -0.76619 0.00000 3.97496 0.00000 -0.10595
|
|
6 6PX 0.02920 0.00000 -0.01861 0.00000 0.00804
|
|
7 6PY -0.08527 0.00000 -0.07589 0.00000 0.01246
|
|
8 6PZ 0.00000 -0.06922 0.00000 0.03770 0.00000
|
|
9 7PX -0.05361 0.00000 -0.01849 0.00000 0.02740
|
|
10 7PY -0.03430 0.00000 -0.04024 0.00000 -0.20994
|
|
11 7PZ 0.00000 -0.24996 0.00000 0.19162 0.00000
|
|
12 8PX 0.93061 0.00000 -0.25182 0.00000 -0.47048
|
|
13 8PY -1.06481 0.00000 -0.78157 0.00000 1.59341
|
|
14 8PZ 0.00000 0.15209 0.00000 -0.39732 0.00000
|
|
15 9PX 0.69530 0.00000 -0.32439 0.00000 -0.74958
|
|
16 9PY -1.41135 0.00000 -0.54226 0.00000 1.01606
|
|
17 9PZ 0.00000 -1.01541 0.00000 0.05476 0.00000
|
|
18 10D 0 0.00005 0.00000 0.00170 0.00000 -0.00888
|
|
19 10D+1 0.00000 0.00451 0.00000 -0.01268 0.00000
|
|
20 10D-1 0.00000 0.03761 0.00000 -0.01233 0.00000
|
|
21 10D+2 -0.00783 0.00000 0.01959 0.00000 -0.00999
|
|
22 10D-2 0.02700 0.00000 -0.00931 0.00000 0.02172
|
|
23 11D 0 0.02359 0.00000 0.01349 0.00000 -0.01525
|
|
24 11D+1 0.00000 -0.00956 0.00000 0.08903 0.00000
|
|
25 11D-1 0.00000 -0.10852 0.00000 0.01046 0.00000
|
|
26 11D+2 0.04965 0.00000 -0.02993 0.00000 0.01716
|
|
27 11D-2 -0.07222 0.00000 -0.00363 0.00000 -0.11691
|
|
28 12D 0 0.17377 0.00000 -0.57303 0.00000 -0.28256
|
|
29 12D+1 0.00000 0.07338 0.00000 -0.00573 0.00000
|
|
30 12D-1 0.00000 1.22642 0.00000 -0.63909 0.00000
|
|
31 12D+2 -1.32121 0.00000 -0.03976 0.00000 -0.03160
|
|
32 12D-2 1.51978 0.00000 -0.87096 0.00000 -0.39849
|
|
33 13F 0 0.00000 -0.00679 0.00000 -0.00437 0.00000
|
|
34 13F+1 0.00364 0.00000 -0.00128 0.00000 0.00612
|
|
35 13F-1 -0.01070 0.00000 -0.00926 0.00000 0.00989
|
|
36 13F+2 0.00000 -0.00808 0.00000 0.00259 0.00000
|
|
37 13F-2 0.00000 0.00111 0.00000 -0.00006 0.00000
|
|
38 13F+3 -0.01682 0.00000 0.00501 0.00000 -0.00680
|
|
39 13F-3 0.00346 0.00000 -0.01919 0.00000 -0.00258
|
|
40 14F 0 0.00000 0.02180 0.00000 0.08102 0.00000
|
|
41 14F+1 -0.06435 0.00000 0.01047 0.00000 -0.02762
|
|
42 14F-1 0.11148 0.00000 0.08639 0.00000 -0.15406
|
|
43 14F+2 0.00000 0.03844 0.00000 -0.08053 0.00000
|
|
44 14F-2 0.00000 -0.01987 0.00000 0.00949 0.00000
|
|
45 14F+3 0.09249 0.00000 0.00582 0.00000 0.11443
|
|
46 14F-3 -0.07841 0.00000 0.24643 0.00000 0.14638
|
|
47 15G 0 -0.00222 0.00000 0.00899 0.00000 0.00538
|
|
48 15G+1 0.00000 0.00350 0.00000 -0.00340 0.00000
|
|
49 15G-1 0.00000 -0.01244 0.00000 0.00731 0.00000
|
|
50 15G+2 0.01104 0.00000 -0.00141 0.00000 -0.00250
|
|
51 15G-2 -0.01249 0.00000 0.00831 0.00000 0.01227
|
|
52 15G+3 0.00000 -0.00122 0.00000 -0.00596 0.00000
|
|
53 15G-3 0.00000 -0.00541 0.00000 -0.01164 0.00000
|
|
54 15G+4 0.00075 0.00000 0.00334 0.00000 -0.02368
|
|
55 15G-4 0.01972 0.00000 -0.00593 0.00000 -0.01363
|
|
56 2 H 1S -0.01659 0.00000 0.01684 0.00000 0.00574
|
|
57 2S 1.26631 0.00000 -0.52444 0.00000 0.15488
|
|
58 3S 2.16711 0.00000 -1.27217 0.00000 -2.31008
|
|
59 4S 0.52191 0.00000 0.07998 0.00000 -0.35756
|
|
60 5PX 0.01320 0.00000 -0.02983 0.00000 0.01103
|
|
61 5PY -0.02868 0.00000 -0.04579 0.00000 -0.05630
|
|
62 5PZ 0.00000 -0.00624 0.00000 0.07476 0.00000
|
|
63 6PX 0.32651 0.00000 0.04746 0.00000 -0.12464
|
|
64 6PY 0.04813 0.00000 0.38358 0.00000 0.48787
|
|
65 6PZ 0.00000 0.02067 0.00000 -0.56628 0.00000
|
|
66 7PX 1.25357 0.00000 -0.71964 0.00000 -1.17221
|
|
67 7PY 0.17410 0.00000 -0.62653 0.00000 -0.53828
|
|
68 7PZ 0.00000 0.04644 0.00000 0.55567 0.00000
|
|
69 8D 0 -0.03934 0.00000 -0.03091 0.00000 -0.06746
|
|
70 8D+1 0.00000 -0.01784 0.00000 -0.04248 0.00000
|
|
71 8D-1 0.00000 -0.00939 0.00000 -0.11722 0.00000
|
|
72 8D+2 -0.00920 0.00000 -0.01467 0.00000 -0.02362
|
|
73 8D-2 0.00349 0.00000 0.01964 0.00000 0.05872
|
|
74 9D 0 0.22113 0.00000 0.28407 0.00000 0.65058
|
|
75 9D+1 0.00000 0.05823 0.00000 0.50694 0.00000
|
|
76 9D-1 0.00000 0.08490 0.00000 0.91870 0.00000
|
|
77 9D+2 0.35828 0.00000 -0.02170 0.00000 -0.19121
|
|
78 9D-2 0.02881 0.00000 -0.31537 0.00000 -0.82598
|
|
79 10F 0 0.00000 -0.00117 0.00000 -0.02655 0.00000
|
|
80 10F+1 0.02017 0.00000 -0.00722 0.00000 0.01761
|
|
81 10F-1 -0.01041 0.00000 0.01697 0.00000 0.01231
|
|
82 10F+2 0.00000 -0.02591 0.00000 0.03573 0.00000
|
|
83 10F-2 0.00000 -0.00331 0.00000 -0.01259 0.00000
|
|
84 10F+3 0.01280 0.00000 -0.02063 0.00000 -0.06797
|
|
85 10F-3 0.02422 0.00000 -0.03352 0.00000 -0.06300
|
|
86 3 Cl 1S -0.00430 0.00000 -0.01102 0.00000 0.05279
|
|
87 2S 0.01920 0.00000 0.01259 0.00000 -0.00998
|
|
88 3S -0.01752 0.00000 -0.08822 0.00000 0.47674
|
|
89 4S 0.10694 0.00000 -0.32344 0.00000 1.70847
|
|
90 5S 0.10555 0.00000 1.26841 0.00000 -2.80649
|
|
91 6S -1.80061 0.00000 -2.90692 0.00000 2.95962
|
|
92 7PX 0.03598 0.00000 -0.05501 0.00000 -0.01993
|
|
93 7PY -0.05184 0.00000 -0.17028 0.00000 0.15291
|
|
94 7PZ 0.00000 0.08646 0.00000 0.00224 0.00000
|
|
95 8PX 0.03622 0.00000 -0.03581 0.00000 0.00278
|
|
96 8PY -0.06372 0.00000 -0.15620 0.00000 0.10989
|
|
97 8PZ 0.00000 0.07271 0.00000 -0.01971 0.00000
|
|
98 9PX -0.29660 0.00000 0.36399 0.00000 0.09372
|
|
99 9PY 0.58001 0.00000 1.36048 0.00000 -1.12323
|
|
100 9PZ 0.00000 -0.60671 0.00000 0.05746 0.00000
|
|
101 10PX 0.51576 0.00000 -0.54281 0.00000 -0.09946
|
|
102 10PY -1.69718 0.00000 -2.51738 0.00000 1.76555
|
|
103 10PZ 0.00000 0.89113 0.00000 -0.17856 0.00000
|
|
104 11PX 0.03303 0.00000 0.15905 0.00000 0.02307
|
|
105 11PY -0.43307 0.00000 -0.78623 0.00000 0.74019
|
|
106 11PZ 0.00000 0.24614 0.00000 0.00111 0.00000
|
|
107 12D 0 0.39002 0.00000 0.96492 0.00000 -0.82165
|
|
108 12D+1 0.00000 -0.02649 0.00000 -0.09911 0.00000
|
|
109 12D-1 0.00000 1.26214 0.00000 -0.06468 0.00000
|
|
110 12D+2 0.92635 0.00000 1.54567 0.00000 -1.17459
|
|
111 12D-2 0.58236 0.00000 -0.34712 0.00000 -0.13963
|
|
112 13D 0 0.08584 0.00000 -0.20183 0.00000 0.26830
|
|
113 13D+1 0.00000 0.01537 0.00000 0.07172 0.00000
|
|
114 13D-1 0.00000 -0.44588 0.00000 -0.10604 0.00000
|
|
115 13D+2 0.01620 0.00000 -0.31500 0.00000 0.31323
|
|
116 13D-2 -0.06413 0.00000 0.07159 0.00000 0.07985
|
|
117 14D 0 -0.01865 0.00000 -0.02304 0.00000 0.03277
|
|
118 14D+1 0.00000 0.00083 0.00000 0.00852 0.00000
|
|
119 14D-1 0.00000 -0.01490 0.00000 -0.04922 0.00000
|
|
120 14D+2 -0.01942 0.00000 -0.04264 0.00000 0.01950
|
|
121 14D-2 0.00103 0.00000 -0.02826 0.00000 0.00818
|
|
122 15F 0 0.00000 -0.73122 0.00000 0.01724 0.00000
|
|
123 15F+1 -0.15975 0.00000 0.16641 0.00000 0.09387
|
|
124 15F-1 0.28710 0.00000 0.73261 0.00000 -0.51301
|
|
125 15F+2 0.00000 -0.93750 0.00000 0.17294 0.00000
|
|
126 15F-2 0.00000 -0.05035 0.00000 -0.16267 0.00000
|
|
127 15F+3 -0.80128 0.00000 0.52888 0.00000 0.12533
|
|
128 15F-3 0.84373 0.00000 0.81599 0.00000 -0.43558
|
|
129 16F 0 0.00000 0.05792 0.00000 -0.02807 0.00000
|
|
130 16F+1 0.01317 0.00000 -0.00553 0.00000 0.01417
|
|
131 16F-1 -0.01778 0.00000 -0.05734 0.00000 0.01803
|
|
132 16F+2 0.00000 0.07463 0.00000 -0.02432 0.00000
|
|
133 16F-2 0.00000 0.00292 0.00000 -0.01265 0.00000
|
|
134 16F+3 0.06302 0.00000 -0.03270 0.00000 0.01407
|
|
135 16F-3 -0.05889 0.00000 -0.05572 0.00000 0.05004
|
|
136 17G 0 -0.02082 0.00000 -0.00834 0.00000 -0.01704
|
|
137 17G+1 0.00000 -0.00193 0.00000 -0.02403 0.00000
|
|
138 17G-1 0.00000 0.00497 0.00000 0.02901 0.00000
|
|
139 17G+2 -0.01912 0.00000 -0.00656 0.00000 0.00026
|
|
140 17G-2 -0.01249 0.00000 -0.01863 0.00000 -0.03277
|
|
141 17G+3 0.00000 -0.00399 0.00000 -0.03737 0.00000
|
|
142 17G-3 0.00000 0.00366 0.00000 -0.01954 0.00000
|
|
143 17G+4 0.00269 0.00000 -0.00829 0.00000 0.04025
|
|
144 17G-4 -0.01468 0.00000 -0.01665 0.00000 -0.00745
|
|
56 57 58 59 60
|
|
V V V V V
|
|
Eigenvalues -- 2.42530 2.47364 2.62583 2.65604 2.79990
|
|
1 1 O 1S 0.00000 0.01098 -0.02594 0.00000 -0.00186
|
|
2 2S 0.00000 -0.03769 0.05456 0.00000 0.00994
|
|
3 3S 0.00000 -0.20773 0.28048 0.00000 -0.01388
|
|
4 4S 0.00000 0.57134 -2.60924 0.00000 0.54841
|
|
5 5S 0.00000 -0.23345 -2.32746 0.00000 3.58339
|
|
6 6PX 0.00000 0.03240 -0.10074 0.00000 0.06342
|
|
7 6PY 0.00000 0.10196 0.02968 0.00000 0.01459
|
|
8 6PZ 0.03870 0.00000 0.00000 -0.16209 0.00000
|
|
9 7PX 0.00000 0.13121 0.02994 0.00000 0.27191
|
|
10 7PY 0.00000 0.40334 0.03936 0.00000 0.09976
|
|
11 7PZ 0.23707 0.00000 0.00000 -0.75533 0.00000
|
|
12 8PX 0.00000 -0.40173 1.22225 0.00000 -1.23997
|
|
13 8PY 0.00000 -0.04013 -0.44719 0.00000 -0.04995
|
|
14 8PZ -0.76026 0.00000 0.00000 0.21684 0.00000
|
|
15 9PX 0.00000 0.46069 0.83994 0.00000 -0.06805
|
|
16 9PY 0.00000 0.43867 -0.58046 0.00000 -0.73955
|
|
17 9PZ -0.43288 0.00000 0.00000 -0.79364 0.00000
|
|
18 10D 0 0.00000 0.00646 -0.00423 0.00000 -0.00304
|
|
19 10D+1 -0.02368 0.00000 0.00000 -0.01197 0.00000
|
|
20 10D-1 0.01331 0.00000 0.00000 -0.00090 0.00000
|
|
21 10D+2 0.00000 -0.00088 0.00309 0.00000 -0.02224
|
|
22 10D-2 0.00000 0.00485 -0.00781 0.00000 -0.01957
|
|
23 11D 0 0.00000 -0.04308 0.13345 0.00000 -0.04768
|
|
24 11D+1 0.14248 0.00000 0.00000 0.02345 0.00000
|
|
25 11D-1 -0.04677 0.00000 0.00000 0.00723 0.00000
|
|
26 11D+2 0.00000 -0.02510 -0.23109 0.00000 0.15257
|
|
27 11D-2 0.00000 -0.04803 0.13247 0.00000 0.03304
|
|
28 12D 0 0.00000 0.04205 -0.33291 0.00000 -0.45272
|
|
29 12D+1 0.21327 0.00000 0.00000 1.11065 0.00000
|
|
30 12D-1 0.35372 0.00000 0.00000 -0.52141 0.00000
|
|
31 12D+2 0.00000 -0.07630 0.33903 0.00000 -0.53117
|
|
32 12D-2 0.00000 -0.41783 -0.23278 0.00000 -0.80280
|
|
33 13F 0 -0.00649 0.00000 0.00000 -0.01468 0.00000
|
|
34 13F+1 0.00000 0.00366 -0.01732 0.00000 0.00442
|
|
35 13F-1 0.00000 0.01338 0.00521 0.00000 -0.00735
|
|
36 13F+2 0.00958 0.00000 0.00000 0.00950 0.00000
|
|
37 13F-2 -0.00216 0.00000 0.00000 -0.00501 0.00000
|
|
38 13F+3 0.00000 -0.00285 0.02246 0.00000 -0.00652
|
|
39 13F-3 0.00000 0.00802 -0.01358 0.00000 0.01130
|
|
40 14F 0 0.14890 0.00000 0.00000 0.23410 0.00000
|
|
41 14F+1 0.00000 -0.00599 0.11313 0.00000 0.00349
|
|
42 14F-1 0.00000 -0.12138 -0.02932 0.00000 0.06377
|
|
43 14F+2 -0.19956 0.00000 0.00000 -0.17777 0.00000
|
|
44 14F-2 0.08073 0.00000 0.00000 0.09822 0.00000
|
|
45 14F+3 0.00000 0.02588 -0.15053 0.00000 -0.03620
|
|
46 14F-3 0.00000 0.02520 0.07669 0.00000 -0.13950
|
|
47 15G 0 0.00000 -0.00174 0.01427 0.00000 0.00581
|
|
48 15G+1 -0.01245 0.00000 0.00000 -0.02956 0.00000
|
|
49 15G-1 -0.00114 0.00000 0.00000 0.00793 0.00000
|
|
50 15G+2 0.00000 -0.00830 -0.02058 0.00000 -0.00007
|
|
51 15G-2 0.00000 0.00465 0.00878 0.00000 0.00523
|
|
52 15G+3 0.01267 0.00000 0.00000 0.02043 0.00000
|
|
53 15G-3 -0.00200 0.00000 0.00000 -0.01692 0.00000
|
|
54 15G+4 0.00000 -0.01111 0.02154 0.00000 -0.00551
|
|
55 15G-4 0.00000 -0.00722 -0.01811 0.00000 0.00295
|
|
56 2 H 1S 0.00000 0.01398 -0.03227 0.00000 0.02376
|
|
57 2S 0.00000 -0.13957 -0.77912 0.00000 0.39465
|
|
58 3S 0.00000 0.06807 4.14773 0.00000 -3.40956
|
|
59 4S 0.00000 0.31480 0.66178 0.00000 -0.36834
|
|
60 5PX 0.00000 0.01413 0.00236 0.00000 0.03759
|
|
61 5PY 0.00000 0.00515 0.01086 0.00000 0.15715
|
|
62 5PZ 0.13424 0.00000 0.00000 -0.05805 0.00000
|
|
63 6PX 0.00000 -0.18469 -0.76990 0.00000 -0.26318
|
|
64 6PY 0.00000 0.05815 0.08414 0.00000 -1.32833
|
|
65 6PZ -1.06804 0.00000 0.00000 0.45228 0.00000
|
|
66 7PX 0.00000 -0.17771 3.55355 0.00000 -1.77439
|
|
67 7PY 0.00000 -0.62636 -0.56172 0.00000 1.77060
|
|
68 7PZ 1.34050 0.00000 0.00000 1.04861 0.00000
|
|
69 8D 0 0.00000 -0.01936 0.06336 0.00000 -0.06756
|
|
70 8D+1 -0.03119 0.00000 0.00000 -0.10397 0.00000
|
|
71 8D-1 0.06808 0.00000 0.00000 0.01301 0.00000
|
|
72 8D+2 0.00000 0.00919 -0.11844 0.00000 -0.03812
|
|
73 8D-2 0.00000 0.05992 0.04378 0.00000 0.00767
|
|
74 9D 0 0.00000 0.27271 -0.82255 0.00000 0.82831
|
|
75 9D+1 0.64585 0.00000 0.00000 1.44514 0.00000
|
|
76 9D-1 -0.67015 0.00000 0.00000 -0.23060 0.00000
|
|
77 9D+2 0.00000 -0.25511 1.47624 0.00000 0.11920
|
|
78 9D-2 0.00000 -0.51113 -0.50661 0.00000 0.12985
|
|
79 10F 0 -0.05648 0.00000 0.00000 -0.03690 0.00000
|
|
80 10F+1 0.00000 0.00960 -0.08252 0.00000 0.02358
|
|
81 10F-1 0.00000 0.01042 0.01393 0.00000 -0.00802
|
|
82 10F+2 0.06853 0.00000 0.00000 0.05100 0.00000
|
|
83 10F-2 -0.03335 0.00000 0.00000 -0.02250 0.00000
|
|
84 10F+3 0.00000 -0.02721 0.09305 0.00000 -0.00806
|
|
85 10F-3 0.00000 0.00374 -0.05296 0.00000 0.05965
|
|
86 3 Cl 1S 0.00000 -0.14049 -0.00700 0.00000 0.01959
|
|
87 2S 0.00000 0.04180 0.00990 0.00000 0.00383
|
|
88 3S 0.00000 -1.25857 -0.05802 0.00000 0.19255
|
|
89 4S 0.00000 -4.16506 -0.20581 0.00000 0.88964
|
|
90 5S 0.00000 4.70449 0.44026 0.00000 -1.51154
|
|
91 6S 0.00000 -1.82362 -0.75859 0.00000 0.15477
|
|
92 7PX 0.00000 -0.00042 -0.02233 0.00000 -0.05766
|
|
93 7PY 0.00000 0.04082 0.00540 0.00000 0.02672
|
|
94 7PZ 0.01042 0.00000 0.00000 -0.03179 0.00000
|
|
95 8PX 0.00000 0.00359 0.00252 0.00000 -0.05457
|
|
96 8PY 0.00000 -0.01931 -0.03588 0.00000 0.02699
|
|
97 8PZ 0.01514 0.00000 0.00000 -0.01573 0.00000
|
|
98 9PX 0.00000 0.00654 0.10672 0.00000 0.48837
|
|
99 9PY 0.00000 -0.17353 0.09246 0.00000 -0.13108
|
|
100 9PZ -0.10712 0.00000 0.00000 0.22056 0.00000
|
|
101 10PX 0.00000 -0.08148 -0.09234 0.00000 -0.80462
|
|
102 10PY 0.00000 0.38343 -0.25328 0.00000 -0.51425
|
|
103 10PZ 0.23713 0.00000 0.00000 -0.32519 0.00000
|
|
104 11PX 0.00000 0.05216 -0.04432 0.00000 -0.30966
|
|
105 11PY 0.00000 -0.40916 -0.23727 0.00000 0.06194
|
|
106 11PZ -0.02426 0.00000 0.00000 0.13644 0.00000
|
|
107 12D 0 0.00000 0.12109 0.08401 0.00000 -0.12372
|
|
108 12D+1 0.24292 0.00000 0.00000 -0.00210 0.00000
|
|
109 12D-1 0.13807 0.00000 0.00000 -0.24400 0.00000
|
|
110 12D+2 0.00000 0.08512 0.12089 0.00000 0.21213
|
|
111 12D-2 0.00000 0.01448 -0.25180 0.00000 -1.09551
|
|
112 13D 0 0.00000 -0.04233 0.03510 0.00000 0.14026
|
|
113 13D+1 -0.12964 0.00000 0.00000 -0.01358 0.00000
|
|
114 13D-1 0.02295 0.00000 0.00000 0.08017 0.00000
|
|
115 13D+2 0.00000 -0.02513 -0.01153 0.00000 0.12223
|
|
116 13D-2 0.00000 -0.05408 0.14259 0.00000 0.27568
|
|
117 14D 0 0.00000 -0.00810 0.01035 0.00000 0.00012
|
|
118 14D+1 -0.02279 0.00000 0.00000 -0.00981 0.00000
|
|
119 14D-1 0.02278 0.00000 0.00000 -0.05009 0.00000
|
|
120 14D+2 0.00000 -0.00904 0.01179 0.00000 -0.02455
|
|
121 14D-2 0.00000 0.00561 0.01976 0.00000 -0.06325
|
|
122 15F 0 -0.04173 0.00000 0.00000 0.25049 0.00000
|
|
123 15F+1 0.00000 -0.00701 0.11165 0.00000 0.21530
|
|
124 15F-1 0.00000 -0.00268 0.04200 0.00000 -0.05166
|
|
125 15F+2 -0.18197 0.00000 0.00000 0.24352 0.00000
|
|
126 15F-2 0.27023 0.00000 0.00000 -0.04468 0.00000
|
|
127 15F+3 0.00000 0.00376 0.15831 0.00000 0.64735
|
|
128 15F-3 0.00000 -0.06284 0.03398 0.00000 0.20196
|
|
129 16F 0 0.01509 0.00000 0.00000 0.00334 0.00000
|
|
130 16F+1 0.00000 0.00448 0.01720 0.00000 -0.01063
|
|
131 16F-1 0.00000 -0.01816 -0.02713 0.00000 0.00860
|
|
132 16F+2 0.01362 0.00000 0.00000 -0.00740 0.00000
|
|
133 16F-2 0.01319 0.00000 0.00000 0.00995 0.00000
|
|
134 16F+3 0.00000 0.00143 0.01264 0.00000 -0.04242
|
|
135 16F-3 0.00000 -0.01751 -0.00073 0.00000 0.00554
|
|
136 17G 0 0.00000 -0.02862 -0.02327 0.00000 0.00380
|
|
137 17G+1 0.02790 0.00000 0.00000 0.00366 0.00000
|
|
138 17G-1 -0.01088 0.00000 0.00000 -0.06657 0.00000
|
|
139 17G+2 0.00000 -0.03811 -0.00101 0.00000 0.00994
|
|
140 17G-2 0.00000 0.00229 -0.04984 0.00000 -0.03323
|
|
141 17G+3 0.05467 0.00000 0.00000 -0.00383 0.00000
|
|
142 17G-3 0.02212 0.00000 0.00000 -0.02288 0.00000
|
|
143 17G+4 0.00000 -0.04959 0.03789 0.00000 0.00033
|
|
144 17G-4 0.00000 0.01250 -0.00260 0.00000 -0.05089
|
|
61 62 63 64 65
|
|
V V V V V
|
|
Eigenvalues -- 2.92579 2.94165 3.15295 3.34562 3.36328
|
|
1 1 O 1S 0.00000 -0.02498 0.04306 0.02181 0.00000
|
|
2 2S 0.00000 0.06082 -0.07532 -0.01437 0.00000
|
|
3 3S 0.00000 0.14208 0.41789 0.60280 0.00000
|
|
4 4S 0.00000 -0.44148 -3.33002 -4.20489 0.00000
|
|
5 5S 0.00000 2.67347 -8.70671 -3.32703 0.00000
|
|
6 6PX 0.00000 0.02706 -0.10577 0.10445 0.00000
|
|
7 6PY 0.00000 0.00934 -0.01841 -0.02231 0.00000
|
|
8 6PZ -0.09810 0.00000 0.00000 0.00000 0.00481
|
|
9 7PX 0.00000 0.24041 -0.94379 0.54026 0.00000
|
|
10 7PY 0.00000 -0.03691 -0.09512 0.02707 0.00000
|
|
11 7PZ -0.83394 0.00000 0.00000 0.00000 -0.04892
|
|
12 8PX 0.00000 -0.45314 6.15680 2.86630 0.00000
|
|
13 8PY 0.00000 0.98412 -0.37511 -1.02569 0.00000
|
|
14 8PZ 2.47729 0.00000 0.00000 0.00000 0.15103
|
|
15 9PX 0.00000 0.12608 2.71898 1.45224 0.00000
|
|
16 9PY 0.00000 -0.43436 -0.18548 -0.45734 0.00000
|
|
17 9PZ -0.11797 0.00000 0.00000 0.00000 -0.18129
|
|
18 10D 0 0.00000 0.00345 -0.03707 -0.03161 0.00000
|
|
19 10D+1 0.01935 0.00000 0.00000 0.00000 -0.00310
|
|
20 10D-1 -0.00023 0.00000 0.00000 0.00000 -0.02377
|
|
21 10D+2 0.00000 -0.00041 0.05039 0.03423 0.00000
|
|
22 10D-2 0.00000 0.01452 -0.01028 -0.02008 0.00000
|
|
23 11D 0 0.00000 0.00326 0.23591 0.16244 0.00000
|
|
24 11D+1 0.04148 0.00000 0.00000 0.00000 0.05969
|
|
25 11D-1 -0.04698 0.00000 0.00000 0.00000 0.35389
|
|
26 11D+2 0.00000 0.06355 -0.14602 0.00725 0.00000
|
|
27 11D-2 0.00000 0.05588 0.03138 0.09286 0.00000
|
|
28 12D 0 0.00000 -0.49999 1.19150 0.57919 0.00000
|
|
29 12D+1 -1.41099 0.00000 0.00000 0.00000 -0.10716
|
|
30 12D-1 0.25967 0.00000 0.00000 0.00000 -0.03571
|
|
31 12D+2 0.00000 -0.76308 -1.99928 -1.11723 0.00000
|
|
32 12D-2 0.00000 -1.88643 0.25344 0.62732 0.00000
|
|
33 13F 0 -0.00785 0.00000 0.00000 0.00000 -0.05103
|
|
34 13F+1 0.00000 -0.00496 -0.00635 0.02899 0.00000
|
|
35 13F-1 0.00000 -0.01586 0.00511 0.01637 0.00000
|
|
36 13F+2 -0.00178 0.00000 0.00000 0.00000 -0.02866
|
|
37 13F-2 0.00185 0.00000 0.00000 0.00000 0.02177
|
|
38 13F+3 0.00000 -0.01270 0.00832 -0.01658 0.00000
|
|
39 13F-3 0.00000 -0.02117 -0.00310 0.00122 0.00000
|
|
40 14F 0 -0.05071 0.00000 0.00000 0.00000 0.60739
|
|
41 14F+1 0.00000 0.07611 -0.25438 -0.52457 0.00000
|
|
42 14F-1 0.00000 0.08037 -0.01096 -0.16799 0.00000
|
|
43 14F+2 0.14467 0.00000 0.00000 0.00000 0.39706
|
|
44 14F-2 -0.08445 0.00000 0.00000 0.00000 -0.26008
|
|
45 14F+3 0.00000 0.25888 0.21008 0.42346 0.00000
|
|
46 14F-3 0.00000 0.35799 -0.21324 -0.23647 0.00000
|
|
47 15G 0 0.00000 0.01144 -0.02865 -0.01162 0.00000
|
|
48 15G+1 0.04917 0.00000 0.00000 0.00000 -0.00115
|
|
49 15G-1 -0.01162 0.00000 0.00000 0.00000 -0.00984
|
|
50 15G+2 0.00000 0.00909 0.03751 0.01458 0.00000
|
|
51 15G-2 0.00000 0.02561 -0.01039 -0.00209 0.00000
|
|
52 15G+3 -0.03592 0.00000 0.00000 0.00000 -0.00891
|
|
53 15G-3 0.02953 0.00000 0.00000 0.00000 -0.00623
|
|
54 15G+4 0.00000 -0.03828 -0.05038 -0.01744 0.00000
|
|
55 15G-4 0.00000 -0.05587 0.03563 0.01246 0.00000
|
|
56 2 H 1S 0.00000 -0.00272 -0.07937 -0.02243 0.00000
|
|
57 2S 0.00000 -0.80051 2.43682 1.43123 0.00000
|
|
58 3S 0.00000 -0.02417 9.71313 6.15541 0.00000
|
|
59 4S 0.00000 0.27163 0.32935 0.08344 0.00000
|
|
60 5PX 0.00000 0.04643 -0.13866 -0.16198 0.00000
|
|
61 5PY 0.00000 0.09566 0.06777 0.01292 0.00000
|
|
62 5PZ 0.12722 0.00000 0.00000 0.00000 0.00969
|
|
63 6PX 0.00000 -0.68638 2.52458 2.35493 0.00000
|
|
64 6PY 0.00000 -0.76539 -0.93162 -0.34691 0.00000
|
|
65 6PZ -1.08035 0.00000 0.00000 0.00000 -0.07696
|
|
66 7PX 0.00000 -0.03444 3.80811 2.53002 0.00000
|
|
67 7PY 0.00000 -1.69202 -1.30271 -0.74965 0.00000
|
|
68 7PZ -0.85590 0.00000 0.00000 0.00000 -0.02208
|
|
69 8D 0 0.00000 0.03551 -0.05287 0.02398 0.00000
|
|
70 8D+1 0.07075 0.00000 0.00000 0.00000 0.00953
|
|
71 8D-1 -0.01265 0.00000 0.00000 0.00000 0.00724
|
|
72 8D+2 0.00000 0.01767 0.10474 -0.02109 0.00000
|
|
73 8D-2 0.00000 0.10103 -0.00458 -0.01286 0.00000
|
|
74 9D 0 0.00000 -0.23788 -0.63146 -1.04878 0.00000
|
|
75 9D+1 -1.56163 0.00000 0.00000 0.00000 -0.10977
|
|
76 9D-1 0.30488 0.00000 0.00000 0.00000 -0.01816
|
|
77 9D+2 0.00000 -0.82289 0.70464 1.35437 0.00000
|
|
78 9D-2 0.00000 -1.83063 -1.06864 -0.57315 0.00000
|
|
79 10F 0 0.09372 0.00000 0.00000 0.00000 0.03130
|
|
80 10F+1 0.00000 0.00405 -0.05248 -0.03703 0.00000
|
|
81 10F-1 0.00000 0.03678 0.01660 -0.00707 0.00000
|
|
82 10F+2 -0.09940 0.00000 0.00000 0.00000 0.02480
|
|
83 10F-2 0.04591 0.00000 0.00000 0.00000 0.01501
|
|
84 10F+3 0.00000 -0.08091 0.05334 0.03078 0.00000
|
|
85 10F-3 0.00000 -0.11708 -0.08029 -0.05568 0.00000
|
|
86 3 Cl 1S 0.00000 0.03006 -0.01069 0.00085 0.00000
|
|
87 2S 0.00000 -0.01386 -0.00411 -0.00772 0.00000
|
|
88 3S 0.00000 0.27639 -0.10540 0.00370 0.00000
|
|
89 4S 0.00000 0.92714 -0.36722 0.02249 0.00000
|
|
90 5S 0.00000 -0.23911 0.47230 0.22032 0.00000
|
|
91 6S 0.00000 -2.06821 0.27227 -0.62505 0.00000
|
|
92 7PX 0.00000 0.03159 0.00403 0.00743 0.00000
|
|
93 7PY 0.00000 -0.10731 0.00339 -0.03162 0.00000
|
|
94 7PZ -0.01250 0.00000 0.00000 0.00000 -0.00291
|
|
95 8PX 0.00000 0.01826 -0.03125 0.02519 0.00000
|
|
96 8PY 0.00000 -0.03800 0.05091 0.04229 0.00000
|
|
97 8PZ -0.01705 0.00000 0.00000 0.00000 0.06376
|
|
98 9PX 0.00000 -0.17980 0.04317 -0.12461 0.00000
|
|
99 9PY 0.00000 0.85498 -0.14410 0.14423 0.00000
|
|
100 9PZ 0.11227 0.00000 0.00000 0.00000 -0.11902
|
|
101 10PX 0.00000 0.06771 -0.12690 0.24515 0.00000
|
|
102 10PY 0.00000 -1.96272 0.35820 -0.42942 0.00000
|
|
103 10PZ -0.17104 0.00000 0.00000 0.00000 0.19917
|
|
104 11PX 0.00000 0.08782 -0.04055 -0.03942 0.00000
|
|
105 11PY 0.00000 -0.62766 0.13312 -0.18993 0.00000
|
|
106 11PZ 0.10352 0.00000 0.00000 0.00000 -0.01246
|
|
107 12D 0 0.00000 0.76830 0.03011 0.16262 0.00000
|
|
108 12D+1 0.05585 0.00000 0.00000 0.00000 -0.02796
|
|
109 12D-1 -0.08019 0.00000 0.00000 0.00000 0.21437
|
|
110 12D+2 0.00000 0.86773 -0.24493 0.21648 0.00000
|
|
111 12D-2 0.00000 0.19637 -0.11952 0.25316 0.00000
|
|
112 13D 0 0.00000 -0.14625 0.01512 0.02947 0.00000
|
|
113 13D+1 -0.00758 0.00000 0.00000 0.00000 0.03732
|
|
114 13D-1 0.06430 0.00000 0.00000 0.00000 -0.22946
|
|
115 13D+2 0.00000 -0.04167 0.07565 -0.00008 0.00000
|
|
116 13D-2 0.00000 -0.27085 0.07480 -0.08842 0.00000
|
|
117 14D 0 0.00000 0.03642 -0.06447 -0.07674 0.00000
|
|
118 14D+1 0.01113 0.00000 0.00000 0.00000 -0.03814
|
|
119 14D-1 -0.09649 0.00000 0.00000 0.00000 0.34031
|
|
120 14D+2 0.00000 -0.03601 -0.01226 -0.04998 0.00000
|
|
121 14D-2 0.00000 0.07972 -0.13021 0.13263 0.00000
|
|
122 15F 0 0.07020 0.00000 0.00000 0.00000 -0.21509
|
|
123 15F+1 0.00000 -0.06381 0.01366 -0.05001 0.00000
|
|
124 15F-1 0.00000 0.43493 -0.02158 -0.03145 0.00000
|
|
125 15F+2 0.18675 0.00000 0.00000 0.00000 -0.26069
|
|
126 15F-2 0.10345 0.00000 0.00000 0.00000 -0.04889
|
|
127 15F+3 0.00000 -0.03941 0.22153 -0.23373 0.00000
|
|
128 15F-3 0.00000 0.10616 -0.11477 -0.01548 0.00000
|
|
129 16F 0 -0.03583 0.00000 0.00000 0.00000 0.13350
|
|
130 16F+1 0.00000 0.00443 -0.03431 0.03057 0.00000
|
|
131 16F-1 0.00000 0.02205 0.07781 0.08023 0.00000
|
|
132 16F+2 -0.00884 0.00000 0.00000 0.00000 0.19115
|
|
133 16F-2 -0.00857 0.00000 0.00000 0.00000 0.00113
|
|
134 16F+3 0.00000 -0.00091 -0.09795 0.03795 0.00000
|
|
135 16F-3 0.00000 0.00930 0.03453 0.10765 0.00000
|
|
136 17G 0 0.00000 0.08791 -0.02963 -0.09977 0.00000
|
|
137 17G+1 0.00286 0.00000 0.00000 0.00000 -0.05068
|
|
138 17G-1 -0.04075 0.00000 0.00000 0.00000 0.30534
|
|
139 17G+2 0.00000 0.06442 -0.03666 -0.10042 0.00000
|
|
140 17G-2 0.00000 0.08882 -0.03527 -0.05792 0.00000
|
|
141 17G+3 0.03578 0.00000 0.00000 0.00000 -0.13260
|
|
142 17G-3 -0.12797 0.00000 0.00000 0.00000 0.19931
|
|
143 17G+4 0.00000 -0.15520 -0.05329 -0.01747 0.00000
|
|
144 17G-4 0.00000 0.10860 -0.21883 0.11868 0.00000
|
|
66 67 68 69 70
|
|
V V V V V
|
|
Eigenvalues -- 3.43812 3.55131 3.58855 3.60787 3.82729
|
|
1 1 O 1S -0.03426 0.00000 0.00219 0.02381 0.08399
|
|
2 2S 0.10587 0.00000 0.02552 -0.03762 -0.33868
|
|
3 3S 0.35268 0.00000 0.35676 0.25933 -1.89584
|
|
4 4S -0.16491 0.00000 -1.85124 -2.36850 3.80868
|
|
5 5S 4.62291 0.00000 0.63585 -2.63173 -0.99377
|
|
6 6PX -0.01868 0.00000 0.03176 -0.01313 -0.01764
|
|
7 6PY 0.07841 0.00000 0.08322 0.09611 0.03112
|
|
8 6PZ 0.00000 -0.00041 0.00000 0.00000 0.00000
|
|
9 7PX -0.02296 0.00000 0.23467 -0.22747 -0.38071
|
|
10 7PY 0.63706 0.00000 0.49067 0.53791 0.12963
|
|
11 7PZ 0.00000 -0.00480 0.00000 0.00000 0.00000
|
|
12 8PX -0.74981 0.00000 0.80246 3.07234 -0.22424
|
|
13 8PY -1.40260 0.00000 -1.84390 -1.86769 -0.17701
|
|
14 8PZ 0.00000 -0.09322 0.00000 0.00000 0.00000
|
|
15 9PX -0.37863 0.00000 0.43773 1.19047 -0.22878
|
|
16 9PY -0.93906 0.00000 -0.80052 -0.33912 0.58826
|
|
17 9PZ 0.00000 -0.15489 0.00000 0.00000 0.00000
|
|
18 10D 0 -0.00335 0.00000 0.00544 -0.00568 -0.00517
|
|
19 10D+1 0.00000 0.00421 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 -0.00708 0.00000 0.00000 0.00000
|
|
21 10D+2 -0.01431 0.00000 0.01936 0.03457 -0.00194
|
|
22 10D-2 0.00564 0.00000 -0.00126 -0.02295 -0.00240
|
|
23 11D 0 0.08152 0.00000 -0.21093 -0.19498 0.17330
|
|
24 11D+1 0.00000 -0.04945 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.08032 0.00000 0.00000 0.00000
|
|
26 11D+2 0.09970 0.00000 -0.27028 -0.23390 -0.01090
|
|
27 11D-2 -0.03777 0.00000 -0.15736 0.19961 -0.04574
|
|
28 12D 0 -0.63508 0.00000 0.22901 0.47464 0.16923
|
|
29 12D+1 0.00000 0.21337 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 -0.25475 0.00000 0.00000 0.00000
|
|
31 12D+2 -0.45660 0.00000 -0.28893 -1.29363 0.08559
|
|
32 12D-2 -0.44419 0.00000 0.83529 0.33558 0.21317
|
|
33 13F 0 0.00000 -0.00412 0.00000 0.00000 0.00000
|
|
34 13F+1 -0.00421 0.00000 0.03084 -0.04404 0.03863
|
|
35 13F-1 0.05654 0.00000 -0.02281 -0.00337 0.01027
|
|
36 13F+2 0.00000 -0.02555 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 -0.06946 0.00000 0.00000 0.00000
|
|
38 13F+3 0.01086 0.00000 0.03377 -0.02338 -0.03123
|
|
39 13F-3 -0.01851 0.00000 -0.00441 -0.00191 0.05453
|
|
40 14F 0 0.00000 0.09558 0.00000 0.00000 0.00000
|
|
41 14F+1 0.05868 0.00000 -0.43455 0.35839 -0.35657
|
|
42 14F-1 -0.67015 0.00000 0.37444 0.12111 -0.10912
|
|
43 14F+2 0.00000 0.29643 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.81423 0.00000 0.00000 0.00000
|
|
45 14F+3 -0.15751 0.00000 -0.43238 0.55724 0.25444
|
|
46 14F-3 0.18103 0.00000 -0.03419 -0.04535 -0.52708
|
|
47 15G 0 0.00154 0.00000 0.00150 -0.01159 -0.00692
|
|
48 15G+1 0.00000 -0.00212 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00000 -0.00069 0.00000 0.00000 0.00000
|
|
50 15G+2 -0.00164 0.00000 0.00596 0.01934 0.00155
|
|
51 15G-2 0.00661 0.00000 -0.00970 -0.01158 -0.00381
|
|
52 15G+3 0.00000 0.01953 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 -0.01152 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00849 0.00000 0.02820 -0.02136 -0.01044
|
|
55 15G-4 -0.00119 0.00000 0.03960 0.00421 0.01314
|
|
56 2 H 1S 0.00170 0.00000 0.00016 -0.01435 -0.05282
|
|
57 2S -0.49816 0.00000 0.35705 1.20348 0.77579
|
|
58 3S -1.47860 0.00000 2.18589 5.28774 -1.93416
|
|
59 4S 0.11670 0.00000 0.02362 0.02804 0.12157
|
|
60 5PX 0.02789 0.00000 -0.07633 -0.10871 0.10228
|
|
61 5PY -0.00706 0.00000 -0.04705 0.02553 -0.03916
|
|
62 5PZ 0.00000 -0.01652 0.00000 0.00000 0.00000
|
|
63 6PX -0.55281 0.00000 0.91491 1.61857 -0.34798
|
|
64 6PY -0.02129 0.00000 0.39567 -0.33293 0.26622
|
|
65 6PZ 0.00000 0.12711 0.00000 0.00000 0.00000
|
|
66 7PX -0.53294 0.00000 1.00120 2.09041 -1.03434
|
|
67 7PY -0.17064 0.00000 0.01611 -0.77518 0.22799
|
|
68 7PZ 0.00000 0.17356 0.00000 0.00000 0.00000
|
|
69 8D 0 -0.00362 0.00000 0.02237 -0.04706 -0.00923
|
|
70 8D+1 0.00000 -0.00037 0.00000 0.00000 0.00000
|
|
71 8D-1 0.00000 -0.03844 0.00000 0.00000 0.00000
|
|
72 8D+2 0.01872 0.00000 0.02455 0.01855 0.03488
|
|
73 8D-2 0.00338 0.00000 0.03327 -0.02491 0.00385
|
|
74 9D 0 0.14323 0.00000 -0.64450 -0.21313 0.32438
|
|
75 9D+1 0.00000 0.22607 0.00000 0.00000 0.00000
|
|
76 9D-1 0.00000 0.46669 0.00000 0.00000 0.00000
|
|
77 9D+2 -0.47724 0.00000 0.41561 0.75240 -0.46045
|
|
78 9D-2 -0.11206 0.00000 0.16788 -0.41993 0.34233
|
|
79 10F 0 0.00000 -0.02502 0.00000 0.00000 0.00000
|
|
80 10F+1 -0.01065 0.00000 -0.04374 -0.05566 0.08895
|
|
81 10F-1 -0.04387 0.00000 -0.02485 0.03210 -0.03838
|
|
82 10F+2 0.00000 0.02360 0.00000 0.00000 0.00000
|
|
83 10F-2 0.00000 0.00199 0.00000 0.00000 0.00000
|
|
84 10F+3 0.02100 0.00000 0.08994 0.02343 -0.05187
|
|
85 10F-3 -0.02772 0.00000 0.07777 -0.04987 0.07935
|
|
86 3 Cl 1S 0.03619 0.00000 0.01990 0.01579 0.00911
|
|
87 2S -0.01581 0.00000 0.01410 0.01386 -0.01444
|
|
88 3S 0.34669 0.00000 0.20791 0.16782 0.07907
|
|
89 4S 1.28706 0.00000 0.83354 0.71724 0.19897
|
|
90 5S -0.61789 0.00000 -0.57392 -0.50318 -0.13525
|
|
91 6S -2.57923 0.00000 -1.31446 -0.87148 0.62386
|
|
92 7PX 0.00690 0.00000 0.01601 -0.00208 -0.00869
|
|
93 7PY -0.11797 0.00000 -0.00949 0.00115 -0.03072
|
|
94 7PZ 0.00000 -0.00100 0.00000 0.00000 0.00000
|
|
95 8PX -0.02179 0.00000 -0.03931 0.04233 0.01640
|
|
96 8PY -0.03498 0.00000 -0.14684 -0.12568 -0.02246
|
|
97 8PZ 0.00000 0.01674 0.00000 0.00000 0.00000
|
|
98 9PX 0.00906 0.00000 -0.05291 -0.08647 0.03129
|
|
99 9PY 1.04881 0.00000 0.53370 0.40960 0.17118
|
|
100 9PZ 0.00000 -0.02469 0.00000 0.00000 0.00000
|
|
101 10PX -0.05155 0.00000 0.17521 0.14924 -0.06705
|
|
102 10PY -2.66679 0.00000 -1.43122 -1.17303 0.14968
|
|
103 10PZ 0.00000 0.01772 0.00000 0.00000 0.00000
|
|
104 11PX 0.06655 0.00000 -0.01942 -0.00339 0.04954
|
|
105 11PY -0.77502 0.00000 -0.43386 -0.29087 0.24077
|
|
106 11PZ 0.00000 0.02929 0.00000 0.00000 0.00000
|
|
107 12D 0 0.79417 0.00000 0.48793 0.45168 0.09373
|
|
108 12D+1 0.00000 0.07795 0.00000 0.00000 0.00000
|
|
109 12D-1 0.00000 0.06833 0.00000 0.00000 0.00000
|
|
110 12D+2 1.46475 0.00000 0.77537 0.69989 0.21682
|
|
111 12D-2 -0.00565 0.00000 0.13538 0.22107 -0.03958
|
|
112 13D 0 -0.08881 0.00000 -0.14004 -0.04476 -0.29533
|
|
113 13D+1 0.00000 -0.15051 0.00000 0.00000 0.00000
|
|
114 13D-1 0.00000 -0.07357 0.00000 0.00000 0.00000
|
|
115 13D+2 -0.26804 0.00000 -0.13076 -0.14849 -0.60262
|
|
116 13D-2 0.03006 0.00000 0.07849 -0.17450 0.07463
|
|
117 14D 0 0.02270 0.00000 0.20509 0.10270 0.21239
|
|
118 14D+1 0.00000 0.16662 0.00000 0.00000 0.00000
|
|
119 14D-1 0.00000 0.07543 0.00000 0.00000 0.00000
|
|
120 14D+2 0.15721 0.00000 0.23396 0.29207 0.46512
|
|
121 14D-2 -0.11292 0.00000 -0.12440 0.22908 -0.04787
|
|
122 15F 0 0.00000 -0.06011 0.00000 0.00000 0.00000
|
|
123 15F+1 0.01441 0.00000 0.01556 -0.08023 0.00038
|
|
124 15F-1 0.28479 0.00000 0.37580 0.33044 0.02071
|
|
125 15F+2 0.00000 -0.07291 0.00000 0.00000 0.00000
|
|
126 15F-2 0.00000 0.13363 0.00000 0.00000 0.00000
|
|
127 15F+3 0.09278 0.00000 0.03587 -0.23867 -0.06613
|
|
128 15F-3 0.50394 0.00000 0.41113 0.42408 0.03697
|
|
129 16F 0 0.00000 0.03897 0.00000 0.00000 0.00000
|
|
130 16F+1 -0.02423 0.00000 -0.04113 0.02958 0.01385
|
|
131 16F-1 0.03246 0.00000 -0.20873 -0.11205 0.05654
|
|
132 16F+2 0.00000 0.08214 0.00000 0.00000 0.00000
|
|
133 16F-2 0.00000 -0.06883 0.00000 0.00000 0.00000
|
|
134 16F+3 -0.07592 0.00000 -0.22082 0.18940 0.11818
|
|
135 16F-3 0.02111 0.00000 -0.22035 -0.19413 0.07543
|
|
136 17G 0 -0.15083 0.00000 0.16719 0.02819 0.21249
|
|
137 17G+1 0.00000 0.16351 0.00000 0.00000 0.00000
|
|
138 17G-1 0.00000 0.15243 0.00000 0.00000 0.00000
|
|
139 17G+2 -0.14093 0.00000 0.18776 0.09902 0.13941
|
|
140 17G-2 0.01782 0.00000 -0.17167 0.18730 -0.26950
|
|
141 17G+3 0.00000 0.50659 0.00000 0.00000 0.00000
|
|
142 17G-3 0.00000 0.07285 0.00000 0.00000 0.00000
|
|
143 17G+4 0.19477 0.00000 0.04158 0.16463 0.03842
|
|
144 17G-4 -0.06521 0.00000 -0.18297 0.17211 0.16824
|
|
71 72 73 74 75
|
|
V V V V V
|
|
Eigenvalues -- 3.91156 3.91542 3.92923 3.93538 3.96338
|
|
1 1 O 1S 0.00000 0.02545 0.00000 0.03406 -0.00198
|
|
2 2S 0.00000 -0.10243 0.00000 -0.14400 0.00813
|
|
3 3S 0.00000 -0.59334 0.00000 -0.86309 0.05327
|
|
4 4S 0.00000 1.12979 0.00000 1.65865 -0.32023
|
|
5 5S 0.00000 -0.35606 0.00000 -0.00700 0.19616
|
|
6 6PX 0.00000 0.00296 0.00000 0.01191 0.01432
|
|
7 6PY 0.00000 -0.00433 0.00000 -0.00373 0.00114
|
|
8 6PZ -0.00282 0.00000 -0.00107 0.00000 0.00000
|
|
9 7PX 0.00000 -0.05106 0.00000 0.01192 0.11514
|
|
10 7PY 0.00000 -0.20968 0.00000 -0.14505 0.19740
|
|
11 7PZ -0.09066 0.00000 -0.02434 0.00000 0.00000
|
|
12 8PX 0.00000 -0.18838 0.00000 -0.64434 -0.22200
|
|
13 8PY 0.00000 0.99798 0.00000 0.67432 -1.05317
|
|
14 8PZ 0.51159 0.00000 0.11959 0.00000 0.00000
|
|
15 9PX 0.00000 -0.08525 0.00000 -0.31764 -0.11730
|
|
16 9PY 0.00000 0.43827 0.00000 0.41950 -0.37531
|
|
17 9PZ 0.14569 0.00000 0.04504 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00467 0.00000 0.00337 -0.00454
|
|
19 10D+1 0.00269 0.00000 0.00027 0.00000 0.00000
|
|
20 10D-1 -0.00278 0.00000 -0.00050 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00843 0.00000 0.00110 -0.01045
|
|
22 10D-2 0.00000 0.00388 0.00000 0.00552 0.00033
|
|
23 11D 0 0.00000 -0.09081 0.00000 0.00008 0.11438
|
|
24 11D+1 0.12493 0.00000 0.01623 0.00000 0.00000
|
|
25 11D-1 -0.00435 0.00000 -0.00862 0.00000 0.00000
|
|
26 11D+2 0.00000 -0.05104 0.00000 -0.03935 0.03021
|
|
27 11D-2 0.00000 0.08519 0.00000 -0.01322 -0.20741
|
|
28 12D 0 0.00000 0.07284 0.00000 -0.02956 -0.11126
|
|
29 12D+1 -0.59748 0.00000 -0.12453 0.00000 0.00000
|
|
30 12D-1 0.09986 0.00000 0.01422 0.00000 0.00000
|
|
31 12D+2 0.00000 0.05325 0.00000 0.35117 0.30462
|
|
32 12D-2 0.00000 -0.82466 0.00000 -0.38446 1.14210
|
|
33 13F 0 0.01324 0.00000 -0.00033 0.00000 0.00000
|
|
34 13F+1 0.00000 0.02933 0.00000 0.02439 -0.01395
|
|
35 13F-1 0.00000 0.00493 0.00000 0.00677 0.00057
|
|
36 13F+2 -0.01857 0.00000 -0.00293 0.00000 0.00000
|
|
37 13F-2 0.00900 0.00000 0.00175 0.00000 0.00000
|
|
38 13F+3 0.00000 -0.01678 0.00000 -0.01050 0.01522
|
|
39 13F-3 0.00000 -0.01564 0.00000 0.00277 0.03000
|
|
40 14F 0 -0.18146 0.00000 0.01576 0.00000 0.00000
|
|
41 14F+1 0.00000 -0.33331 0.00000 -0.25444 0.17230
|
|
42 14F-1 0.00000 -0.04519 0.00000 -0.07582 -0.02868
|
|
43 14F+2 0.26842 0.00000 0.03044 0.00000 0.00000
|
|
44 14F-2 -0.14304 0.00000 -0.02223 0.00000 0.00000
|
|
45 14F+3 0.00000 0.21852 0.00000 0.06982 -0.27859
|
|
46 14F-3 0.00000 0.34366 0.00000 0.10693 -0.44865
|
|
47 15G 0 0.00000 -0.00297 0.00000 0.00075 0.00706
|
|
48 15G+1 0.02113 0.00000 0.00392 0.00000 0.00000
|
|
49 15G-1 0.00032 0.00000 0.00124 0.00000 0.00000
|
|
50 15G+2 0.00000 -0.00008 0.00000 -0.00529 -0.00623
|
|
51 15G-2 0.00000 0.00730 0.00000 0.00101 -0.01828
|
|
52 15G+3 -0.01354 0.00000 0.00122 0.00000 0.00000
|
|
53 15G-3 0.00412 0.00000 -0.00087 0.00000 0.00000
|
|
54 15G+4 0.00000 -0.01295 0.00000 -0.00237 0.01705
|
|
55 15G-4 0.00000 -0.02375 0.00000 -0.01127 0.02630
|
|
56 2 H 1S 0.00000 -0.01229 0.00000 -0.00893 0.00593
|
|
57 2S 0.00000 -0.01624 0.00000 -0.17626 -0.09753
|
|
58 3S 0.00000 -0.89645 0.00000 -1.47497 0.35293
|
|
59 4S 0.00000 -0.00226 0.00000 -0.00430 0.06086
|
|
60 5PX 0.00000 0.04373 0.00000 0.03849 -0.02536
|
|
61 5PY 0.00000 0.04947 0.00000 0.02073 -0.04337
|
|
62 5PZ 0.03142 0.00000 -0.00139 0.00000 0.00000
|
|
63 6PX 0.00000 -0.36715 0.00000 -0.43657 0.17248
|
|
64 6PY 0.00000 -0.57696 0.00000 -0.18540 0.74568
|
|
65 6PZ -0.38780 0.00000 -0.02980 0.00000 0.00000
|
|
66 7PX 0.00000 -0.44668 0.00000 -0.63142 0.40858
|
|
67 7PY 0.00000 -0.20403 0.00000 0.06241 0.50401
|
|
68 7PZ -0.39529 0.00000 -0.13076 0.00000 0.00000
|
|
69 8D 0 0.00000 0.01537 0.00000 0.02321 0.00732
|
|
70 8D+1 -0.02127 0.00000 0.00133 0.00000 0.00000
|
|
71 8D-1 0.00839 0.00000 0.00270 0.00000 0.00000
|
|
72 8D+2 0.00000 -0.01176 0.00000 -0.01821 -0.00139
|
|
73 8D-2 0.00000 -0.01436 0.00000 0.00530 0.02509
|
|
74 9D 0 0.00000 -0.02740 0.00000 0.01480 0.00972
|
|
75 9D+1 -0.42142 0.00000 -0.10656 0.00000 0.00000
|
|
76 9D-1 0.13835 0.00000 0.06756 0.00000 0.00000
|
|
77 9D+2 0.00000 -0.33742 0.00000 -0.24215 0.50379
|
|
78 9D-2 0.00000 -0.43396 0.00000 -0.10905 0.64274
|
|
79 10F 0 0.03674 0.00000 -0.00965 0.00000 0.00000
|
|
80 10F+1 0.00000 0.03572 0.00000 0.05150 -0.00072
|
|
81 10F-1 0.00000 0.02928 0.00000 0.00209 -0.01787
|
|
82 10F+2 -0.06834 0.00000 -0.01518 0.00000 0.00000
|
|
83 10F-2 0.01757 0.00000 -0.00737 0.00000 0.00000
|
|
84 10F+3 0.00000 -0.08200 0.00000 -0.06259 0.04571
|
|
85 10F-3 0.00000 -0.04404 0.00000 0.00566 0.10648
|
|
86 3 Cl 1S 0.00000 -0.00482 0.00000 -0.00153 0.00612
|
|
87 2S 0.00000 0.00265 0.00000 -0.00260 -0.00559
|
|
88 3S 0.00000 -0.04762 0.00000 -0.01872 0.05756
|
|
89 4S 0.00000 -0.20333 0.00000 -0.12196 0.20167
|
|
90 5S 0.00000 0.11211 0.00000 0.06244 -0.12719
|
|
91 6S 0.00000 0.54682 0.00000 0.56002 -0.29920
|
|
92 7PX 0.00000 0.00032 0.00000 -0.00084 -0.00305
|
|
93 7PY 0.00000 0.01676 0.00000 0.00325 -0.02065
|
|
94 7PZ -0.00155 0.00000 -0.00049 0.00000 0.00000
|
|
95 8PX 0.00000 -0.01087 0.00000 -0.00422 0.02368
|
|
96 8PY 0.00000 -0.00257 0.00000 -0.00341 -0.01476
|
|
97 8PZ 0.00477 0.00000 0.00133 0.00000 0.00000
|
|
98 9PX 0.00000 0.04097 0.00000 0.02561 -0.04952
|
|
99 9PY 0.00000 -0.15104 0.00000 -0.07766 0.16505
|
|
100 9PZ 0.00115 0.00000 0.00074 0.00000 0.00000
|
|
101 10PX 0.00000 -0.14732 0.00000 -0.07607 0.18815
|
|
102 10PY 0.00000 0.48391 0.00000 0.43735 -0.30850
|
|
103 10PZ -0.00770 0.00000 -0.00433 0.00000 0.00000
|
|
104 11PX 0.00000 -0.00686 0.00000 0.00718 0.01182
|
|
105 11PY 0.00000 0.17686 0.00000 0.18606 -0.09686
|
|
106 11PZ -0.00090 0.00000 0.00141 0.00000 0.00000
|
|
107 12D 0 0.00000 -0.17668 0.00000 -0.11509 0.21121
|
|
108 12D+1 0.03035 0.00000 0.01869 0.00000 0.00000
|
|
109 12D-1 -0.00006 0.00000 -0.00325 0.00000 0.00000
|
|
110 12D+2 0.00000 -0.27925 0.00000 -0.17704 0.30299
|
|
111 12D-2 0.00000 -0.17688 0.00000 -0.09973 0.26405
|
|
112 13D 0 0.00000 0.12383 0.00000 -0.04068 -0.40947
|
|
113 13D+1 -0.06299 0.00000 -0.06141 0.00000 0.00000
|
|
114 13D-1 0.00506 0.00000 0.01121 0.00000 0.00000
|
|
115 13D+2 0.00000 0.07098 0.00000 -0.10060 -0.29884
|
|
116 13D-2 0.00000 0.06572 0.00000 0.06334 -0.19737
|
|
117 14D 0 0.00000 -0.11516 0.00000 0.02048 0.36746
|
|
118 14D+1 0.06529 0.00000 0.06232 0.00000 0.00000
|
|
119 14D-1 0.00275 0.00000 -0.00893 0.00000 0.00000
|
|
120 14D+2 0.00000 -0.03642 0.00000 0.06799 0.19491
|
|
121 14D-2 0.00000 -0.09366 0.00000 -0.07303 0.23303
|
|
122 15F 0 0.00537 0.00000 0.00744 0.00000 0.00000
|
|
123 15F+1 0.00000 0.01575 0.00000 -0.00093 -0.06513
|
|
124 15F-1 0.00000 -0.04525 0.00000 -0.04354 0.04259
|
|
125 15F+2 -0.04648 0.00000 -0.02137 0.00000 0.00000
|
|
126 15F-2 0.02936 0.00000 0.01576 0.00000 0.00000
|
|
127 15F+3 0.00000 0.11973 0.00000 0.06535 -0.14606
|
|
128 15F-3 0.00000 0.03896 0.00000 -0.02090 -0.13120
|
|
129 16F 0 -0.03113 0.00000 -0.02450 0.00000 0.00000
|
|
130 16F+1 0.00000 0.01705 0.00000 0.03954 0.09080
|
|
131 16F-1 0.00000 0.00164 0.00000 -0.00516 -0.06521
|
|
132 16F+2 0.08386 0.00000 0.04233 0.00000 0.00000
|
|
133 16F-2 -0.02955 0.00000 -0.03465 0.00000 0.00000
|
|
134 16F+3 0.00000 -0.01736 0.00000 -0.02156 -0.00228
|
|
135 16F-3 0.00000 -0.22082 0.00000 -0.07508 0.40391
|
|
136 17G 0 0.00000 0.40772 0.00000 -0.50846 0.36339
|
|
137 17G+1 -0.35805 0.00000 0.87033 0.00000 0.00000
|
|
138 17G-1 -0.55413 0.00000 -0.25034 0.00000 0.00000
|
|
139 17G+2 0.00000 -0.49635 0.00000 0.47599 -0.05756
|
|
140 17G-2 0.00000 0.40227 0.00000 0.55706 0.47797
|
|
141 17G+3 0.18632 0.00000 -0.27474 0.00000 0.00000
|
|
142 17G-3 0.68369 0.00000 0.31157 0.00000 0.00000
|
|
143 17G+4 0.00000 0.40652 0.00000 0.09206 -0.39284
|
|
144 17G-4 0.00000 -0.11468 0.00000 -0.21200 -0.28789
|
|
76 77 78 79 80
|
|
V V V V V
|
|
Eigenvalues -- 4.10358 4.11040 4.12261 4.12363 4.12942
|
|
1 1 O 1S 0.00000 0.00000 -0.01231 0.00000 -0.00803
|
|
2 2S 0.00000 0.00000 0.05183 0.00000 0.04002
|
|
3 3S 0.00000 0.00000 0.32638 0.00000 0.30881
|
|
4 4S 0.00000 0.00000 -0.70698 0.00000 -0.91443
|
|
5 5S 0.00000 0.00000 0.55428 0.00000 -0.71939
|
|
6 6PX 0.00000 0.00000 -0.00064 0.00000 -0.00301
|
|
7 6PY 0.00000 0.00000 0.00725 0.00000 0.00554
|
|
8 6PZ -0.00231 0.00497 0.00000 -0.00181 0.00000
|
|
9 7PX 0.00000 0.00000 0.00235 0.00000 -0.04456
|
|
10 7PY 0.00000 0.00000 0.08120 0.00000 0.10428
|
|
11 7PZ 0.03355 -0.06944 0.00000 0.06743 0.00000
|
|
12 8PX 0.00000 0.00000 0.25941 0.00000 0.77872
|
|
13 8PY 0.00000 0.00000 -0.32019 0.00000 -0.57057
|
|
14 8PZ -0.35411 0.54171 0.00000 -0.50638 0.00000
|
|
15 9PX 0.00000 0.00000 0.13869 0.00000 0.74552
|
|
16 9PY 0.00000 0.00000 -0.33830 0.00000 -0.46649
|
|
17 9PZ -0.09949 0.36775 0.00000 -0.15649 0.00000
|
|
18 10D 0 0.00000 0.00000 -0.00200 0.00000 -0.00360
|
|
19 10D+1 0.00516 -0.00368 0.00000 0.00362 0.00000
|
|
20 10D-1 0.00349 -0.00387 0.00000 0.00315 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00082 0.00000 0.00399
|
|
22 10D-2 0.00000 0.00000 -0.00491 0.00000 -0.00616
|
|
23 11D 0 0.00000 0.00000 0.02269 0.00000 0.00071
|
|
24 11D+1 -0.46708 0.47725 0.00000 -0.44626 0.00000
|
|
25 11D-1 -0.04856 -0.04876 0.00000 0.00999 0.00000
|
|
26 11D+2 0.00000 0.00000 0.04202 0.00000 0.02153
|
|
27 11D-2 0.00000 0.00000 0.06620 0.00000 0.00813
|
|
28 12D 0 0.00000 0.00000 -0.00887 0.00000 0.10471
|
|
29 12D+1 0.71945 -0.90653 0.00000 0.88119 0.00000
|
|
30 12D-1 -0.13436 0.12194 0.00000 -0.15769 0.00000
|
|
31 12D+2 0.00000 0.00000 -0.29354 0.00000 -0.39288
|
|
32 12D-2 0.00000 0.00000 -0.01348 0.00000 0.18702
|
|
33 13F 0 -0.01605 0.02779 0.00000 -0.02466 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00376 0.00000 0.00262
|
|
35 13F-1 0.00000 0.00000 -0.00175 0.00000 -0.00904
|
|
36 13F+2 0.02094 -0.02034 0.00000 0.02401 0.00000
|
|
37 13F-2 -0.01677 0.01717 0.00000 -0.01102 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00463 0.00000 0.00748
|
|
39 13F-3 0.00000 0.00000 -0.01027 0.00000 -0.00505
|
|
40 14F 0 0.29758 -0.45955 0.00000 0.41473 0.00000
|
|
41 14F+1 0.00000 0.00000 -0.09198 0.00000 -0.08119
|
|
42 14F-1 0.00000 0.00000 0.01774 0.00000 0.13516
|
|
43 14F+2 -0.34760 0.38049 0.00000 -0.41331 0.00000
|
|
44 14F-2 0.31303 -0.31249 0.00000 0.22252 0.00000
|
|
45 14F+3 0.00000 0.00000 -0.03072 0.00000 -0.06443
|
|
46 14F-3 0.00000 0.00000 0.09346 0.00000 0.00260
|
|
47 15G 0 0.00000 0.00000 0.00175 0.00000 -0.00317
|
|
48 15G+1 -0.03358 0.03863 0.00000 -0.03578 0.00000
|
|
49 15G-1 0.00372 -0.01412 0.00000 0.00898 0.00000
|
|
50 15G+2 0.00000 0.00000 0.00530 0.00000 0.00125
|
|
51 15G-2 0.00000 0.00000 -0.00214 0.00000 -0.00600
|
|
52 15G+3 0.01960 -0.02954 0.00000 0.02720 0.00000
|
|
53 15G-3 -0.01901 0.01486 0.00000 -0.01687 0.00000
|
|
54 15G+4 0.00000 0.00000 -0.00572 0.00000 -0.00567
|
|
55 15G-4 0.00000 0.00000 -0.00308 0.00000 0.00411
|
|
56 2 H 1S 0.00000 0.00000 0.00562 0.00000 -0.00342
|
|
57 2S 0.00000 0.00000 0.21643 0.00000 0.25509
|
|
58 3S 0.00000 0.00000 0.21907 0.00000 1.86555
|
|
59 4S 0.00000 0.00000 -0.04205 0.00000 0.08591
|
|
60 5PX 0.00000 0.00000 -0.01050 0.00000 -0.01695
|
|
61 5PY 0.00000 0.00000 0.00269 0.00000 -0.00606
|
|
62 5PZ -0.03247 0.04678 0.00000 -0.04585 0.00000
|
|
63 6PX 0.00000 0.00000 0.15832 0.00000 0.36151
|
|
64 6PY 0.00000 0.00000 -0.10237 0.00000 -0.01726
|
|
65 6PZ 0.39067 -0.53298 0.00000 0.58146 0.00000
|
|
66 7PX 0.00000 0.00000 0.13515 0.00000 0.78857
|
|
67 7PY 0.00000 0.00000 0.15114 0.00000 -0.01817
|
|
68 7PZ 0.39870 -0.51711 0.00000 0.36583 0.00000
|
|
69 8D 0 0.00000 0.00000 -0.00503 0.00000 -0.00578
|
|
70 8D+1 0.06134 -0.06978 0.00000 0.06455 0.00000
|
|
71 8D-1 -0.02439 0.02046 0.00000 -0.01637 0.00000
|
|
72 8D+2 0.00000 0.00000 0.00840 0.00000 0.01345
|
|
73 8D-2 0.00000 0.00000 -0.01656 0.00000 -0.00596
|
|
74 9D 0 0.00000 0.00000 -0.04654 0.00000 -0.15257
|
|
75 9D+1 0.28510 -0.41700 0.00000 0.38128 0.00000
|
|
76 9D-1 -0.03780 0.03036 0.00000 -0.04096 0.00000
|
|
77 9D+2 0.00000 0.00000 0.06983 0.00000 0.21001
|
|
78 9D-2 0.00000 0.00000 0.00252 0.00000 0.01426
|
|
79 10F 0 -0.08532 0.09794 0.00000 -0.09836 0.00000
|
|
80 10F+1 0.00000 0.00000 -0.00876 0.00000 -0.00978
|
|
81 10F-1 0.00000 0.00000 0.00023 0.00000 0.00040
|
|
82 10F+2 0.09660 -0.12421 0.00000 0.11231 0.00000
|
|
83 10F-2 -0.06644 0.06598 0.00000 -0.06273 0.00000
|
|
84 10F+3 0.00000 0.00000 0.02051 0.00000 0.03218
|
|
85 10F-3 0.00000 0.00000 -0.02729 0.00000 -0.00359
|
|
86 3 Cl 1S 0.00000 0.00000 0.00323 0.00000 0.00129
|
|
87 2S 0.00000 0.00000 0.00287 0.00000 0.00661
|
|
88 3S 0.00000 0.00000 0.03735 0.00000 0.01810
|
|
89 4S 0.00000 0.00000 0.22103 0.00000 0.10590
|
|
90 5S 0.00000 0.00000 -0.29453 0.00000 -0.01215
|
|
91 6S 0.00000 0.00000 -0.30374 0.00000 -0.56595
|
|
92 7PX 0.00000 0.00000 -0.00316 0.00000 -0.00263
|
|
93 7PY 0.00000 0.00000 0.00301 0.00000 0.00068
|
|
94 7PZ -0.00126 -0.00481 0.00000 0.00151 0.00000
|
|
95 8PX 0.00000 0.00000 -0.01142 0.00000 -0.01753
|
|
96 8PY 0.00000 0.00000 -0.00565 0.00000 -0.02169
|
|
97 8PZ -0.01649 -0.00518 0.00000 -0.00584 0.00000
|
|
98 9PX 0.00000 0.00000 0.04092 0.00000 0.03919
|
|
99 9PY 0.00000 0.00000 0.05416 0.00000 0.10360
|
|
100 9PZ 0.03196 0.03856 0.00000 0.00077 0.00000
|
|
101 10PX 0.00000 0.00000 -0.04946 0.00000 -0.03067
|
|
102 10PY 0.00000 0.00000 -0.40030 0.00000 -0.42666
|
|
103 10PZ -0.02292 -0.05317 0.00000 0.00274 0.00000
|
|
104 11PX 0.00000 0.00000 -0.07669 0.00000 -0.10712
|
|
105 11PY 0.00000 0.00000 -0.07301 0.00000 -0.20198
|
|
106 11PZ -0.03288 -0.06300 0.00000 0.00079 0.00000
|
|
107 12D 0 0.00000 0.00000 -0.42311 0.00000 0.52815
|
|
108 12D+1 0.23473 -0.22282 0.00000 -0.60916 0.00000
|
|
109 12D-1 -0.50153 -0.51450 0.00000 -0.05447 0.00000
|
|
110 12D+2 0.00000 0.00000 0.42795 0.00000 0.16487
|
|
111 12D-2 0.00000 0.00000 -0.43175 0.00000 -0.62526
|
|
112 13D 0 0.00000 0.00000 1.22494 0.00000 -0.90870
|
|
113 13D+1 -0.60142 0.60467 0.00000 1.42124 0.00000
|
|
114 13D-1 1.06917 1.03020 0.00000 0.11265 0.00000
|
|
115 13D+2 0.00000 0.00000 -0.59943 0.00000 0.20877
|
|
116 13D-2 0.00000 0.00000 0.76666 0.00000 1.25486
|
|
117 14D 0 0.00000 0.00000 -1.04644 0.00000 0.81449
|
|
118 14D+1 0.52827 -0.53500 0.00000 -1.25300 0.00000
|
|
119 14D-1 -0.92711 -0.87278 0.00000 -0.10597 0.00000
|
|
120 14D+2 0.00000 0.00000 0.57211 0.00000 -0.15591
|
|
121 14D-2 0.00000 0.00000 -0.64387 0.00000 -1.05841
|
|
122 15F 0 -0.06614 -0.09351 0.00000 0.02582 0.00000
|
|
123 15F+1 0.00000 0.00000 -0.03821 0.00000 -0.04151
|
|
124 15F-1 0.00000 0.00000 0.17975 0.00000 0.02444
|
|
125 15F+2 -0.06835 -0.13233 0.00000 0.02575 0.00000
|
|
126 15F-2 -0.07549 0.03297 0.00000 0.08997 0.00000
|
|
127 15F+3 0.00000 0.00000 -0.06983 0.00000 -0.14392
|
|
128 15F-3 0.00000 0.00000 0.00997 0.00000 0.11152
|
|
129 16F 0 0.20044 0.24105 0.00000 -0.03642 0.00000
|
|
130 16F+1 0.00000 0.00000 0.11745 0.00000 0.10664
|
|
131 16F-1 0.00000 0.00000 -0.30455 0.00000 0.12947
|
|
132 16F+2 0.22254 0.33256 0.00000 -0.02103 0.00000
|
|
133 16F-2 0.15106 -0.02959 0.00000 -0.25794 0.00000
|
|
134 16F+3 0.00000 0.00000 0.25849 0.00000 0.38248
|
|
135 16F-3 0.00000 0.00000 0.15644 0.00000 -0.01993
|
|
136 17G 0 0.00000 0.00000 0.11075 0.00000 -0.10450
|
|
137 17G+1 -0.14989 0.10371 0.00000 -0.00722 0.00000
|
|
138 17G-1 0.14752 0.29974 0.00000 -0.08660 0.00000
|
|
139 17G+2 0.00000 0.00000 0.07106 0.00000 -0.14593
|
|
140 17G-2 0.00000 0.00000 0.11640 0.00000 0.12698
|
|
141 17G+3 -0.28537 0.14917 0.00000 0.07357 0.00000
|
|
142 17G-3 0.24497 0.08757 0.00000 0.11014 0.00000
|
|
143 17G+4 0.00000 0.00000 -0.21834 0.00000 -0.10583
|
|
144 17G-4 0.00000 0.00000 0.13947 0.00000 0.26955
|
|
81 82 83 84 85
|
|
V V V V V
|
|
Eigenvalues -- 4.14887 4.23132 4.28160 4.29563 4.33613
|
|
1 1 O 1S -0.01200 0.00000 0.00194 0.00000 -0.00730
|
|
2 2S 0.03370 0.00000 -0.01373 0.00000 0.00128
|
|
3 3S 0.08090 0.00000 -0.07721 0.00000 -0.04252
|
|
4 4S 0.29824 0.00000 -0.02722 0.00000 -0.37985
|
|
5 5S 1.79614 0.00000 0.44997 0.00000 4.32913
|
|
6 6PX 0.00186 0.00000 0.00631 0.00000 0.00556
|
|
7 6PY -0.00763 0.00000 0.00242 0.00000 0.04032
|
|
8 6PZ 0.00000 -0.00233 0.00000 -0.00197 0.00000
|
|
9 7PX 0.02152 0.00000 0.06859 0.00000 0.03490
|
|
10 7PY 0.01425 0.00000 0.02938 0.00000 0.45724
|
|
11 7PZ 0.00000 -0.04562 0.00000 -0.02988 0.00000
|
|
12 8PX -0.53153 0.00000 -0.14932 0.00000 -0.11751
|
|
13 8PY -0.07871 0.00000 -0.16001 0.00000 -1.67909
|
|
14 8PZ 0.00000 0.28179 0.00000 0.17267 0.00000
|
|
15 9PX -0.31665 0.00000 -0.17310 0.00000 -0.46387
|
|
16 9PY -0.25968 0.00000 -0.08151 0.00000 -1.54972
|
|
17 9PZ 0.00000 -0.02468 0.00000 0.00070 0.00000
|
|
18 10D 0 0.00518 0.00000 -0.00487 0.00000 -0.02466
|
|
19 10D+1 0.00000 -0.00080 0.00000 0.00052 0.00000
|
|
20 10D-1 0.00000 0.00853 0.00000 0.00719 0.00000
|
|
21 10D+2 -0.00114 0.00000 -0.00149 0.00000 -0.00839
|
|
22 10D-2 0.00056 0.00000 0.00246 0.00000 0.00425
|
|
23 11D 0 -0.12965 0.00000 0.16660 0.00000 0.78936
|
|
24 11D+1 0.00000 0.11208 0.00000 0.03794 0.00000
|
|
25 11D-1 0.00000 -0.29104 0.00000 -0.24003 0.00000
|
|
26 11D+2 -0.01701 0.00000 -0.02400 0.00000 0.36478
|
|
27 11D-2 0.03407 0.00000 -0.10017 0.00000 -0.16292
|
|
28 12D 0 -0.09948 0.00000 -0.17908 0.00000 -1.04756
|
|
29 12D+1 0.00000 -0.39908 0.00000 -0.21661 0.00000
|
|
30 12D-1 0.00000 0.25845 0.00000 0.22590 0.00000
|
|
31 12D+2 0.06464 0.00000 0.07266 0.00000 -1.20657
|
|
32 12D-2 -0.14983 0.00000 0.16348 0.00000 0.17102
|
|
33 13F 0 0.00000 0.00975 0.00000 0.00099 0.00000
|
|
34 13F+1 0.00552 0.00000 -0.01041 0.00000 -0.00187
|
|
35 13F-1 -0.02003 0.00000 -0.00220 0.00000 -0.01723
|
|
36 13F+2 0.00000 -0.01865 0.00000 -0.00718 0.00000
|
|
37 13F-2 0.00000 -0.01982 0.00000 -0.00088 0.00000
|
|
38 13F+3 -0.00126 0.00000 0.00430 0.00000 -0.00570
|
|
39 13F-3 -0.00758 0.00000 0.00152 0.00000 -0.02434
|
|
40 14F 0 0.00000 -0.16657 0.00000 -0.01030 0.00000
|
|
41 14F+1 -0.05105 0.00000 0.14719 0.00000 -0.04797
|
|
42 14F-1 0.30849 0.00000 0.03527 0.00000 0.18812
|
|
43 14F+2 0.00000 0.31813 0.00000 0.10883 0.00000
|
|
44 14F-2 0.00000 0.34159 0.00000 0.04474 0.00000
|
|
45 14F+3 -0.00037 0.00000 -0.07391 0.00000 0.04257
|
|
46 14F-3 0.12616 0.00000 -0.04407 0.00000 0.33888
|
|
47 15G 0 -0.01572 0.00000 0.00196 0.00000 0.00901
|
|
48 15G+1 0.00000 0.00562 0.00000 0.00369 0.00000
|
|
49 15G-1 0.00000 -0.00727 0.00000 -0.00263 0.00000
|
|
50 15G+2 -0.01768 0.00000 -0.00573 0.00000 0.00623
|
|
51 15G-2 -0.00060 0.00000 0.00230 0.00000 -0.00226
|
|
52 15G+3 0.00000 -0.02569 0.00000 -0.00469 0.00000
|
|
53 15G-3 0.00000 0.01177 0.00000 0.00298 0.00000
|
|
54 15G+4 -0.00482 0.00000 0.01195 0.00000 0.00802
|
|
55 15G-4 0.00065 0.00000 0.00154 0.00000 -0.01740
|
|
56 2 H 1S -0.00743 0.00000 0.01912 0.00000 0.03556
|
|
57 2S -0.07873 0.00000 -0.16503 0.00000 0.24788
|
|
58 3S -1.26956 0.00000 -0.15584 0.00000 -1.06170
|
|
59 4S 0.04906 0.00000 -0.03533 0.00000 0.20905
|
|
60 5PX 0.02594 0.00000 -0.02614 0.00000 -0.02286
|
|
61 5PY -0.00275 0.00000 -0.00477 0.00000 0.01834
|
|
62 5PZ 0.00000 0.01717 0.00000 0.00038 0.00000
|
|
63 6PX -0.28020 0.00000 0.06658 0.00000 0.07717
|
|
64 6PY -0.00152 0.00000 0.11278 0.00000 -0.12837
|
|
65 6PZ 0.00000 -0.23038 0.00000 -0.06641 0.00000
|
|
66 7PX -0.50910 0.00000 -0.05124 0.00000 -0.28079
|
|
67 7PY 0.11172 0.00000 0.04877 0.00000 0.17196
|
|
68 7PZ 0.00000 -0.25000 0.00000 -0.22543 0.00000
|
|
69 8D 0 -0.00089 0.00000 0.00473 0.00000 0.01723
|
|
70 8D+1 0.00000 -0.02534 0.00000 -0.00847 0.00000
|
|
71 8D-1 0.00000 -0.02438 0.00000 -0.00470 0.00000
|
|
72 8D+2 0.00685 0.00000 -0.00964 0.00000 0.01009
|
|
73 8D-2 -0.00447 0.00000 0.01775 0.00000 -0.01968
|
|
74 9D 0 0.06747 0.00000 -0.01456 0.00000 0.05186
|
|
75 9D+1 0.00000 -0.17693 0.00000 -0.14467 0.00000
|
|
76 9D-1 0.00000 0.26752 0.00000 0.12446 0.00000
|
|
77 9D+2 -0.19441 0.00000 0.06400 0.00000 -0.00269
|
|
78 9D-2 0.06598 0.00000 0.03370 0.00000 0.00309
|
|
79 10F 0 0.00000 0.03404 0.00000 -0.00671 0.00000
|
|
80 10F+1 0.00421 0.00000 -0.00204 0.00000 0.04319
|
|
81 10F-1 0.04491 0.00000 -0.02154 0.00000 0.01160
|
|
82 10F+2 0.00000 -0.07246 0.00000 -0.04396 0.00000
|
|
83 10F-2 0.00000 -0.03064 0.00000 -0.02343 0.00000
|
|
84 10F+3 -0.00510 0.00000 0.02702 0.00000 0.02827
|
|
85 10F-3 0.01326 0.00000 0.00834 0.00000 -0.04248
|
|
86 3 Cl 1S -0.00037 0.00000 0.00251 0.00000 0.01972
|
|
87 2S 0.01165 0.00000 -0.00146 0.00000 0.00937
|
|
88 3S 0.00200 0.00000 0.02613 0.00000 0.22306
|
|
89 4S -0.00456 0.00000 0.12717 0.00000 1.23126
|
|
90 5S 0.19165 0.00000 -0.14520 0.00000 -1.18672
|
|
91 6S -0.78005 0.00000 -0.10378 0.00000 -2.56093
|
|
92 7PX -0.00006 0.00000 0.00077 0.00000 -0.00291
|
|
93 7PY -0.00066 0.00000 -0.00348 0.00000 -0.01896
|
|
94 7PZ 0.00000 0.00048 0.00000 0.00018 0.00000
|
|
95 8PX 0.00052 0.00000 0.00204 0.00000 0.01710
|
|
96 8PY -0.04353 0.00000 0.00427 0.00000 0.03003
|
|
97 8PZ 0.00000 0.00936 0.00000 0.00605 0.00000
|
|
98 9PX 0.00741 0.00000 -0.01681 0.00000 -0.00838
|
|
99 9PY 0.14373 0.00000 0.04313 0.00000 0.53211
|
|
100 9PZ 0.00000 -0.03025 0.00000 -0.02099 0.00000
|
|
101 10PX -0.03200 0.00000 0.05415 0.00000 0.00894
|
|
102 10PY -0.43287 0.00000 -0.18282 0.00000 -2.77074
|
|
103 10PZ 0.00000 0.06167 0.00000 0.04833 0.00000
|
|
104 11PX 0.03009 0.00000 0.01747 0.00000 0.11486
|
|
105 11PY -0.33947 0.00000 -0.01567 0.00000 -0.72151
|
|
106 11PZ 0.00000 0.05641 0.00000 0.03822 0.00000
|
|
107 12D 0 0.26761 0.00000 0.00031 0.00000 0.72622
|
|
108 12D+1 0.00000 -0.17792 0.00000 -0.07237 0.00000
|
|
109 12D-1 0.00000 0.24997 0.00000 0.15959 0.00000
|
|
110 12D+2 0.81877 0.00000 0.06269 0.00000 1.30761
|
|
111 12D-2 0.08189 0.00000 0.05925 0.00000 0.26672
|
|
112 13D 0 -0.14892 0.00000 0.11160 0.00000 0.15494
|
|
113 13D+1 0.00000 0.52326 0.00000 0.17486 0.00000
|
|
114 13D-1 0.00000 -0.29890 0.00000 -0.15826 0.00000
|
|
115 13D+2 -1.19118 0.00000 0.01791 0.00000 0.21908
|
|
116 13D-2 -0.22971 0.00000 0.00528 0.00000 -0.38286
|
|
117 14D 0 0.11299 0.00000 -0.09061 0.00000 -0.02705
|
|
118 14D+1 0.00000 -0.46215 0.00000 -0.14717 0.00000
|
|
119 14D-1 0.00000 0.25109 0.00000 0.13192 0.00000
|
|
120 14D+2 1.03643 0.00000 -0.00759 0.00000 -0.01472
|
|
121 14D-2 0.18672 0.00000 -0.00255 0.00000 0.30859
|
|
122 15F 0 0.00000 0.09401 0.00000 -0.58578 0.00000
|
|
123 15F+1 0.03358 0.00000 -0.65209 0.00000 0.06331
|
|
124 15F-1 -0.07963 0.00000 -0.07359 0.00000 0.48587
|
|
125 15F+2 0.00000 -0.18669 0.00000 0.33762 0.00000
|
|
126 15F-2 0.00000 -0.36280 0.00000 -0.12313 0.00000
|
|
127 15F+3 0.07409 0.00000 0.12397 0.00000 -0.23968
|
|
128 15F-3 0.09934 0.00000 0.13795 0.00000 0.98022
|
|
129 16F 0 0.00000 -0.27526 0.00000 0.98277 0.00000
|
|
130 16F+1 -0.05551 0.00000 1.16870 0.00000 -0.11983
|
|
131 16F-1 0.42172 0.00000 0.18488 0.00000 -0.13066
|
|
132 16F+2 0.00000 0.23731 0.00000 -0.68387 0.00000
|
|
133 16F-2 0.00000 0.80515 0.00000 0.24203 0.00000
|
|
134 16F+3 -0.11562 0.00000 -0.28419 0.00000 0.34023
|
|
135 16F-3 0.06218 0.00000 -0.22021 0.00000 -0.74549
|
|
136 17G 0 -0.38340 0.00000 -0.01244 0.00000 -0.07578
|
|
137 17G+1 0.00000 -0.11874 0.00000 -0.00792 0.00000
|
|
138 17G-1 0.00000 0.00755 0.00000 -0.02310 0.00000
|
|
139 17G+2 -0.43106 0.00000 -0.01570 0.00000 -0.15220
|
|
140 17G-2 -0.02507 0.00000 -0.03574 0.00000 0.03262
|
|
141 17G+3 0.00000 -0.41384 0.00000 -0.06582 0.00000
|
|
142 17G-3 0.00000 0.02254 0.00000 0.06831 0.00000
|
|
143 17G+4 -0.14589 0.00000 0.03427 0.00000 -0.33216
|
|
144 17G-4 -0.06514 0.00000 0.02703 0.00000 -0.03808
|
|
86 87 88 89 90
|
|
V V V V V
|
|
Eigenvalues -- 4.37329 4.38656 4.43604 4.46093 4.49315
|
|
1 1 O 1S 0.00000 -0.01652 -0.02505 0.00000 -0.01985
|
|
2 2S 0.00000 0.09499 0.12663 0.00000 0.10205
|
|
3 3S 0.00000 0.62638 0.74382 0.00000 0.64679
|
|
4 4S 0.00000 -0.80318 -0.17703 0.00000 -0.20116
|
|
5 5S 0.00000 -1.20411 -0.39819 0.00000 -0.18300
|
|
6 6PX 0.00000 -0.01470 -0.06907 0.00000 -0.04899
|
|
7 6PY 0.00000 -0.01563 0.02312 0.00000 0.03361
|
|
8 6PZ -0.00804 0.00000 0.00000 -0.00288 0.00000
|
|
9 7PX 0.00000 -0.04854 -0.56852 0.00000 -0.37289
|
|
10 7PY 0.00000 -0.07948 0.31491 0.00000 0.22318
|
|
11 7PZ -0.06148 0.00000 0.00000 0.08709 0.00000
|
|
12 8PX 0.00000 0.17196 1.22350 0.00000 0.87479
|
|
13 8PY 0.00000 0.16834 -1.00028 0.00000 -0.48618
|
|
14 8PZ 0.33732 0.00000 0.00000 -0.49779 0.00000
|
|
15 9PX 0.00000 -0.40724 0.52551 0.00000 0.49532
|
|
16 9PY 0.00000 0.34893 -0.55669 0.00000 -0.07615
|
|
17 9PZ -0.36510 0.00000 0.00000 -0.39656 0.00000
|
|
18 10D 0 0.00000 0.00236 -0.00498 0.00000 0.00944
|
|
19 10D+1 0.00732 0.00000 0.00000 0.00617 0.00000
|
|
20 10D-1 0.02856 0.00000 0.00000 0.01166 0.00000
|
|
21 10D+2 0.00000 0.00312 -0.00017 0.00000 -0.00073
|
|
22 10D-2 0.00000 0.00361 -0.00088 0.00000 -0.01719
|
|
23 11D 0 0.00000 -0.21407 -0.15058 0.00000 -0.42889
|
|
24 11D+1 -0.09254 0.00000 0.00000 -0.30242 0.00000
|
|
25 11D-1 -0.89562 0.00000 0.00000 -0.41281 0.00000
|
|
26 11D+2 0.00000 -0.25492 0.32490 0.00000 0.26760
|
|
27 11D-2 0.00000 -0.55652 -0.39515 0.00000 0.68417
|
|
28 12D 0 0.00000 0.49664 0.40784 0.00000 0.79951
|
|
29 12D+1 -0.38667 0.00000 0.00000 0.78553 0.00000
|
|
30 12D-1 0.93714 0.00000 0.00000 0.45387 0.00000
|
|
31 12D+2 0.00000 0.56034 -1.26082 0.00000 -1.14477
|
|
32 12D-2 0.00000 1.22971 0.85664 0.00000 -0.28640
|
|
33 13F 0 0.00881 0.00000 0.00000 -0.01637 0.00000
|
|
34 13F+1 0.00000 0.00541 0.03621 0.00000 0.03589
|
|
35 13F-1 0.00000 0.00269 -0.03122 0.00000 0.00198
|
|
36 13F+2 -0.01600 0.00000 0.00000 0.01756 0.00000
|
|
37 13F-2 0.00065 0.00000 0.00000 0.02695 0.00000
|
|
38 13F+3 0.00000 0.00668 -0.02353 0.00000 -0.01315
|
|
39 13F-3 0.00000 0.02762 0.02369 0.00000 -0.00314
|
|
40 14F 0 -0.16982 0.00000 0.00000 0.23372 0.00000
|
|
41 14F+1 0.00000 -0.10951 -0.57039 0.00000 -0.63025
|
|
42 14F-1 0.00000 -0.00559 0.45641 0.00000 -0.08354
|
|
43 14F+2 0.28754 0.00000 0.00000 -0.38679 0.00000
|
|
44 14F-2 0.05475 0.00000 0.00000 -0.39863 0.00000
|
|
45 14F+3 0.00000 -0.15584 0.33744 0.00000 0.30008
|
|
46 14F-3 0.00000 -0.52347 -0.48204 0.00000 0.04065
|
|
47 15G 0 0.00000 -0.00617 -0.02199 0.00000 -0.00645
|
|
48 15G+1 0.01049 0.00000 0.00000 -0.00735 0.00000
|
|
49 15G-1 -0.01194 0.00000 0.00000 -0.01657 0.00000
|
|
50 15G+2 0.00000 -0.00122 0.02453 0.00000 0.03191
|
|
51 15G-2 0.00000 -0.02070 -0.02166 0.00000 -0.00336
|
|
52 15G+3 -0.01521 0.00000 0.00000 0.02975 0.00000
|
|
53 15G-3 0.00051 0.00000 0.00000 -0.02444 0.00000
|
|
54 15G+4 0.00000 0.01872 -0.01263 0.00000 -0.05692
|
|
55 15G-4 0.00000 0.02395 0.03883 0.00000 -0.02000
|
|
56 2 H 1S 0.00000 -0.02650 -0.12429 0.00000 -0.03685
|
|
57 2S 0.00000 0.45722 1.82127 0.00000 1.64349
|
|
58 3S 0.00000 -0.09815 0.50259 0.00000 -0.19662
|
|
59 4S 0.00000 -0.14111 0.26055 0.00000 -0.00677
|
|
60 5PX 0.00000 0.02773 0.15001 0.00000 0.05307
|
|
61 5PY 0.00000 -0.02603 -0.06738 0.00000 -0.00724
|
|
62 5PZ 0.02961 0.00000 0.00000 -0.03161 0.00000
|
|
63 6PX 0.00000 0.19744 0.17546 0.00000 0.33307
|
|
64 6PY 0.00000 0.48318 0.23257 0.00000 -0.28370
|
|
65 6PZ -0.43663 0.00000 0.00000 0.42161 0.00000
|
|
66 7PX 0.00000 0.12961 -0.06580 0.00000 -0.58096
|
|
67 7PY 0.00000 0.45113 -0.06015 0.00000 0.07933
|
|
68 7PZ -0.06664 0.00000 0.00000 0.28363 0.00000
|
|
69 8D 0 0.00000 -0.02525 -0.07109 0.00000 -0.04527
|
|
70 8D+1 -0.01949 0.00000 0.00000 0.02571 0.00000
|
|
71 8D-1 -0.02658 0.00000 0.00000 0.02236 0.00000
|
|
72 8D+2 0.00000 0.05901 0.14327 0.00000 0.07401
|
|
73 8D-2 0.00000 0.04567 -0.02520 0.00000 -0.12067
|
|
74 9D 0 0.00000 -0.02540 0.21910 0.00000 0.19910
|
|
75 9D+1 -0.28220 0.00000 0.00000 0.25459 0.00000
|
|
76 9D-1 0.00040 0.00000 0.00000 -0.23681 0.00000
|
|
77 9D+2 0.00000 0.08751 -0.57898 0.00000 -0.41890
|
|
78 9D-2 0.00000 0.35304 0.32767 0.00000 0.33207
|
|
79 10F 0 0.05191 0.00000 0.00000 -0.11316 0.00000
|
|
80 10F+1 0.00000 -0.02076 0.00975 0.00000 -0.03091
|
|
81 10F-1 0.00000 -0.04103 -0.02543 0.00000 0.06494
|
|
82 10F+2 -0.06711 0.00000 0.00000 0.01388 0.00000
|
|
83 10F-2 -0.03758 0.00000 0.00000 -0.01679 0.00000
|
|
84 10F+3 0.00000 0.10582 0.06053 0.00000 -0.07136
|
|
85 10F-3 0.00000 0.10389 0.03552 0.00000 -0.12911
|
|
86 3 Cl 1S 0.00000 -0.00210 0.00398 0.00000 -0.00159
|
|
87 2S 0.00000 -0.01360 0.00241 0.00000 0.00792
|
|
88 3S 0.00000 -0.03316 0.04661 0.00000 -0.01101
|
|
89 4S 0.00000 -0.22070 0.29168 0.00000 0.02029
|
|
90 5S 0.00000 -0.00506 -0.22665 0.00000 -0.08428
|
|
91 6S 0.00000 1.25068 -0.83790 0.00000 -0.15831
|
|
92 7PX 0.00000 0.00470 0.00011 0.00000 -0.00557
|
|
93 7PY 0.00000 0.00177 -0.00598 0.00000 0.01269
|
|
94 7PZ 0.00370 0.00000 0.00000 0.00473 0.00000
|
|
95 8PX 0.00000 -0.01704 -0.01118 0.00000 -0.00497
|
|
96 8PY 0.00000 -0.01305 0.01688 0.00000 -0.03146
|
|
97 8PZ 0.00334 0.00000 0.00000 -0.02115 0.00000
|
|
98 9PX 0.00000 -0.05462 -0.00662 0.00000 0.08193
|
|
99 9PY 0.00000 -0.19090 0.14606 0.00000 -0.00537
|
|
100 9PZ -0.07633 0.00000 0.00000 -0.02778 0.00000
|
|
101 10PX 0.00000 0.25850 0.04972 0.00000 -0.25403
|
|
102 10PY 0.00000 1.00557 -0.83289 0.00000 -0.19988
|
|
103 10PZ 0.23251 0.00000 0.00000 0.12305 0.00000
|
|
104 11PX 0.00000 0.04012 0.08755 0.00000 0.00393
|
|
105 11PY 0.00000 0.44619 -0.23250 0.00000 -0.05382
|
|
106 11PZ 0.15635 0.00000 0.00000 0.14417 0.00000
|
|
107 12D 0 0.00000 -0.61680 0.30321 0.00000 0.02241
|
|
108 12D+1 0.09787 0.00000 0.00000 -0.06248 0.00000
|
|
109 12D-1 0.58851 0.00000 0.00000 0.51437 0.00000
|
|
110 12D+2 0.00000 -0.63957 0.27494 0.00000 0.08360
|
|
111 12D-2 0.00000 0.37436 0.36033 0.00000 0.00084
|
|
112 13D 0 0.00000 0.44661 -0.01325 0.00000 -0.06109
|
|
113 13D+1 -0.10740 0.00000 0.00000 -0.06605 0.00000
|
|
114 13D-1 -0.47582 0.00000 0.00000 -0.53088 0.00000
|
|
115 13D+2 0.00000 0.05377 0.34001 0.00000 0.20966
|
|
116 13D-2 0.00000 -0.17620 -0.41103 0.00000 -0.38022
|
|
117 14D 0 0.00000 -0.39023 0.02353 0.00000 0.09173
|
|
118 14D+1 0.07709 0.00000 0.00000 0.07291 0.00000
|
|
119 14D-1 0.38454 0.00000 0.00000 0.39146 0.00000
|
|
120 14D+2 0.00000 -0.11321 -0.20613 0.00000 -0.11705
|
|
121 14D-2 0.00000 0.16106 0.33437 0.00000 0.27919
|
|
122 15F 0 -0.21178 0.00000 0.00000 -0.28527 0.00000
|
|
123 15F+1 0.00000 0.01506 -0.15102 0.00000 -0.12292
|
|
124 15F-1 0.00000 -0.67491 0.51341 0.00000 -0.22630
|
|
125 15F+2 -0.36792 0.00000 0.00000 -0.50051 0.00000
|
|
126 15F-2 0.48808 0.00000 0.00000 -0.44335 0.00000
|
|
127 15F+3 0.00000 -0.48027 -0.20188 0.00000 -0.10537
|
|
128 15F-3 0.00000 -0.14446 -0.01778 0.00000 0.20997
|
|
129 16F 0 0.14773 0.00000 0.00000 0.33870 0.00000
|
|
130 16F+1 0.00000 -0.08038 0.20046 0.00000 0.23056
|
|
131 16F-1 0.00000 0.74877 -0.55304 0.00000 0.29007
|
|
132 16F+2 0.33984 0.00000 0.00000 0.64497 0.00000
|
|
133 16F-2 -0.72765 0.00000 0.00000 0.50713 0.00000
|
|
134 16F+3 0.00000 0.52122 0.16079 0.00000 0.30015
|
|
135 16F-3 0.00000 -0.19038 0.28734 0.00000 -0.08414
|
|
136 17G 0 0.00000 0.11010 -0.24927 0.00000 0.16370
|
|
137 17G+1 -0.09277 0.00000 0.00000 0.15034 0.00000
|
|
138 17G-1 0.11062 0.00000 0.00000 -0.03539 0.00000
|
|
139 17G+2 0.00000 0.14023 -0.20943 0.00000 0.17565
|
|
140 17G-2 0.00000 0.09475 0.04755 0.00000 -0.04742
|
|
141 17G+3 -0.25706 0.00000 0.00000 0.47037 0.00000
|
|
142 17G-3 0.02410 0.00000 0.00000 -0.04377 0.00000
|
|
143 17G+4 0.00000 0.15614 0.12885 0.00000 -0.29209
|
|
144 17G-4 0.00000 0.02831 0.08587 0.00000 -0.17481
|
|
91 92 93 94 95
|
|
V V V V V
|
|
Eigenvalues -- 4.49984 4.71418 4.78538 4.78817 4.93683
|
|
1 1 O 1S 0.00000 -0.01595 0.00000 -0.00746 0.00810
|
|
2 2S 0.00000 0.07522 0.00000 0.02013 -0.07293
|
|
3 3S 0.00000 0.38952 0.00000 0.11417 -0.94571
|
|
4 4S 0.00000 0.43823 0.00000 0.01441 3.54823
|
|
5 5S 0.00000 0.89875 0.00000 -1.75299 -0.75380
|
|
6 6PX 0.00000 -0.04011 0.00000 -0.03694 0.03309
|
|
7 6PY 0.00000 0.00429 0.00000 -0.08697 -0.07600
|
|
8 6PZ -0.01087 0.00000 -0.05032 0.00000 0.00000
|
|
9 7PX 0.00000 -0.46117 0.00000 -0.08959 0.05906
|
|
10 7PY 0.00000 0.20508 0.00000 -0.60282 -0.11286
|
|
11 7PZ -0.02953 0.00000 -0.41684 0.00000 0.00000
|
|
12 8PX 0.00000 0.69608 0.00000 0.77519 -2.28306
|
|
13 8PY 0.00000 -0.66055 0.00000 2.22381 0.01820
|
|
14 8PZ 0.15526 0.00000 2.05684 0.00000 0.00000
|
|
15 9PX 0.00000 0.33453 0.00000 0.32277 -0.33415
|
|
16 9PY 0.00000 -0.57166 0.00000 0.95340 0.75464
|
|
17 9PZ 0.12695 0.00000 0.30349 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00339 0.00000 0.01366 0.03833
|
|
19 10D+1 -0.00278 0.00000 0.03286 0.00000 0.00000
|
|
20 10D-1 -0.02996 0.00000 -0.01082 0.00000 0.00000
|
|
21 10D+2 0.00000 -0.00129 0.00000 0.02943 -0.00345
|
|
22 10D-2 0.00000 0.00228 0.00000 0.00883 0.01739
|
|
23 11D 0 0.00000 -0.21531 0.00000 -0.27159 -0.78779
|
|
24 11D+1 0.05635 0.00000 -0.83668 0.00000 0.00000
|
|
25 11D-1 0.75631 0.00000 0.21062 0.00000 0.00000
|
|
26 11D+2 0.00000 0.25295 0.00000 -0.56528 0.26584
|
|
27 11D-2 0.00000 -0.25270 0.00000 -0.33075 -0.20661
|
|
28 12D 0 0.00000 0.39390 0.00000 0.57988 0.39986
|
|
29 12D+1 -0.42715 0.00000 -1.24606 0.00000 0.00000
|
|
30 12D-1 -0.47041 0.00000 0.07733 0.00000 0.00000
|
|
31 12D+2 0.00000 -1.01578 0.00000 0.13361 1.29841
|
|
32 12D-2 0.00000 0.19320 0.00000 -1.53347 0.94500
|
|
33 13F 0 0.01767 0.00000 0.05748 0.00000 0.00000
|
|
34 13F+1 0.00000 0.02804 0.00000 0.00713 -0.00065
|
|
35 13F-1 0.00000 -0.00239 0.00000 0.03909 0.00804
|
|
36 13F+2 -0.00901 0.00000 -0.04627 0.00000 0.00000
|
|
37 13F-2 -0.01843 0.00000 0.03137 0.00000 0.00000
|
|
38 13F+3 0.00000 -0.01197 0.00000 -0.01324 -0.01978
|
|
39 13F-3 0.00000 0.00765 0.00000 -0.03874 0.04046
|
|
40 14F 0 -0.35184 0.00000 -1.03346 0.00000 0.00000
|
|
41 14F+1 0.00000 -0.37852 0.00000 -0.20481 0.39500
|
|
42 14F-1 0.00000 -0.04484 0.00000 -0.62856 -0.18947
|
|
43 14F+2 0.02176 0.00000 0.97172 0.00000 0.00000
|
|
44 14F-2 0.27496 0.00000 -0.54917 0.00000 0.00000
|
|
45 14F+3 0.00000 0.40185 0.00000 0.37771 -0.13160
|
|
46 14F-3 0.00000 -0.14080 0.00000 0.90275 -0.59651
|
|
47 15G 0 0.00000 -0.00857 0.00000 0.01081 0.00981
|
|
48 15G+1 -0.00071 0.00000 0.01778 0.00000 0.00000
|
|
49 15G-1 -0.02785 0.00000 -0.00363 0.00000 0.00000
|
|
50 15G+2 0.00000 0.02927 0.00000 0.00805 0.01229
|
|
51 15G-2 0.00000 -0.00142 0.00000 0.00108 0.00447
|
|
52 15G+3 -0.00810 0.00000 -0.00902 0.00000 0.00000
|
|
53 15G-3 -0.02260 0.00000 0.00384 0.00000 0.00000
|
|
54 15G+4 0.00000 -0.01193 0.00000 -0.00932 0.03028
|
|
55 15G-4 0.00000 0.03298 0.00000 -0.03450 0.02869
|
|
56 2 H 1S 0.00000 -0.08165 0.00000 0.06588 -0.13868
|
|
57 2S 0.00000 1.65173 0.00000 -0.25925 -1.12176
|
|
58 3S 0.00000 -1.45022 0.00000 1.08690 -1.67470
|
|
59 4S 0.00000 0.03032 0.00000 -0.05580 0.10906
|
|
60 5PX 0.00000 0.09688 0.00000 -0.02128 0.19499
|
|
61 5PY 0.00000 0.04041 0.00000 0.14598 -0.11354
|
|
62 5PZ 0.01199 0.00000 0.15859 0.00000 0.00000
|
|
63 6PX 0.00000 -0.06890 0.00000 -0.08603 -1.44427
|
|
64 6PY 0.00000 -0.30790 0.00000 -1.62744 1.09516
|
|
65 6PZ -0.25758 0.00000 -1.87364 0.00000 0.00000
|
|
66 7PX 0.00000 -0.77035 0.00000 0.09064 -0.48313
|
|
67 7PY 0.00000 0.86151 0.00000 -0.97941 0.39869
|
|
68 7PZ -0.18883 0.00000 -0.74778 0.00000 0.00000
|
|
69 8D 0 0.00000 -0.05997 0.00000 0.02282 0.00785
|
|
70 8D+1 0.01253 0.00000 0.07620 0.00000 0.00000
|
|
71 8D-1 -0.00301 0.00000 -0.01568 0.00000 0.00000
|
|
72 8D+2 0.00000 0.09201 0.00000 0.04291 -0.05981
|
|
73 8D-2 0.00000 -0.03302 0.00000 0.06440 0.02804
|
|
74 9D 0 0.00000 0.49053 0.00000 -0.19658 0.33003
|
|
75 9D+1 -0.23417 0.00000 -1.66630 0.00000 0.00000
|
|
76 9D-1 0.24091 0.00000 0.36218 0.00000 0.00000
|
|
77 9D+2 0.00000 -0.28806 0.00000 -0.59067 -0.20317
|
|
78 9D-2 0.00000 0.32804 0.00000 -1.35748 0.75571
|
|
79 10F 0 -0.03259 0.00000 0.05272 0.00000 0.00000
|
|
80 10F+1 0.00000 -0.02541 0.00000 -0.03390 0.07415
|
|
81 10F-1 0.00000 0.05265 0.00000 0.04075 -0.10630
|
|
82 10F+2 -0.01868 0.00000 -0.07456 0.00000 0.00000
|
|
83 10F-2 0.03661 0.00000 0.03678 0.00000 0.00000
|
|
84 10F+3 0.00000 -0.06419 0.00000 -0.00961 -0.13094
|
|
85 10F-3 0.00000 0.06537 0.00000 -0.10648 0.18663
|
|
86 3 Cl 1S 0.00000 0.00624 0.00000 -0.01535 -0.00376
|
|
87 2S 0.00000 -0.00298 0.00000 0.00203 -0.02577
|
|
88 3S 0.00000 0.06909 0.00000 -0.17180 -0.06054
|
|
89 4S 0.00000 0.42976 0.00000 -0.99440 -0.55077
|
|
90 5S 0.00000 -0.68953 0.00000 1.52570 1.11057
|
|
91 6S 0.00000 -0.23420 0.00000 0.28225 0.35377
|
|
92 7PX 0.00000 -0.02193 0.00000 0.00550 0.01040
|
|
93 7PY 0.00000 0.00140 0.00000 -0.01207 -0.04973
|
|
94 7PZ 0.00106 0.00000 -0.00625 0.00000 0.00000
|
|
95 8PX 0.00000 0.13929 0.00000 -0.11198 0.00283
|
|
96 8PY 0.00000 -0.02357 0.00000 0.22294 0.37596
|
|
97 8PZ -0.03557 0.00000 0.01771 0.00000 0.00000
|
|
98 9PX 0.00000 0.00171 0.00000 0.14139 -0.13642
|
|
99 9PY 0.00000 0.09779 0.00000 -0.37450 -0.27211
|
|
100 9PZ 0.07227 0.00000 0.04069 0.00000 0.00000
|
|
101 10PX 0.00000 -0.18147 0.00000 -0.27630 0.36567
|
|
102 10PY 0.00000 -0.63504 0.00000 1.26175 0.99037
|
|
103 10PZ -0.18135 0.00000 -0.12752 0.00000 0.00000
|
|
104 11PX 0.00000 -0.27211 0.00000 0.10535 0.02261
|
|
105 11PY 0.00000 -0.00422 0.00000 -0.14901 -0.08455
|
|
106 11PZ 0.04794 0.00000 -0.03763 0.00000 0.00000
|
|
107 12D 0 0.00000 -0.07123 0.00000 0.13203 0.02808
|
|
108 12D+1 0.00745 0.00000 -0.04332 0.00000 0.00000
|
|
109 12D-1 0.15889 0.00000 -0.15611 0.00000 0.00000
|
|
110 12D+2 0.00000 0.30042 0.00000 -0.05790 0.20458
|
|
111 12D-2 0.00000 -0.79067 0.00000 0.15307 0.28611
|
|
112 13D 0 0.00000 0.21688 0.00000 -0.61221 -0.25909
|
|
113 13D+1 0.08708 0.00000 0.07969 0.00000 0.00000
|
|
114 13D-1 -0.50963 0.00000 -0.03410 0.00000 0.00000
|
|
115 13D+2 0.00000 0.16089 0.00000 -0.59853 -0.63214
|
|
116 13D-2 0.00000 0.60325 0.00000 -0.59470 0.28407
|
|
117 14D 0 0.00000 -0.11289 0.00000 0.36658 0.04777
|
|
118 14D+1 -0.07901 0.00000 -0.04902 0.00000 0.00000
|
|
119 14D-1 0.34655 0.00000 0.05243 0.00000 0.00000
|
|
120 14D+2 0.00000 -0.09573 0.00000 0.31300 0.20061
|
|
121 14D-2 0.00000 -0.32000 0.00000 0.37392 -0.22938
|
|
122 15F 0 -0.31666 0.00000 0.14131 0.00000 0.00000
|
|
123 15F+1 0.00000 0.24563 0.00000 -0.08555 -0.11985
|
|
124 15F-1 0.00000 -0.12553 0.00000 0.07592 0.25653
|
|
125 15F+2 -0.32671 0.00000 0.20161 0.00000 0.00000
|
|
126 15F-2 0.19747 0.00000 -0.06095 0.00000 0.00000
|
|
127 15F+3 0.00000 0.81062 0.00000 0.07401 -0.51040
|
|
128 15F-3 0.00000 0.51792 0.00000 -0.02586 0.44471
|
|
129 16F 0 0.56633 0.00000 -0.09273 0.00000 0.00000
|
|
130 16F+1 0.00000 -0.25486 0.00000 0.14725 0.04674
|
|
131 16F-1 0.00000 0.18158 0.00000 -0.30592 -0.39028
|
|
132 16F+2 0.60742 0.00000 -0.15398 0.00000 0.00000
|
|
133 16F-2 -0.19688 0.00000 0.08856 0.00000 0.00000
|
|
134 16F+3 0.00000 -0.87919 0.00000 0.15532 0.21296
|
|
135 16F-3 0.00000 -0.39016 0.00000 -0.11261 -0.64587
|
|
136 17G 0 0.00000 0.08824 0.00000 0.07703 -0.10305
|
|
137 17G+1 -0.08439 0.00000 0.04772 0.00000 0.00000
|
|
138 17G-1 -0.19617 0.00000 0.16802 0.00000 0.00000
|
|
139 17G+2 0.00000 0.04194 0.00000 0.07324 -0.15034
|
|
140 17G-2 0.00000 0.18099 0.00000 -0.02293 -0.15479
|
|
141 17G+3 -0.27201 0.00000 0.04028 0.00000 0.00000
|
|
142 17G-3 -0.15840 0.00000 0.06827 0.00000 0.00000
|
|
143 17G+4 0.00000 -0.33862 0.00000 -0.24681 -0.13547
|
|
144 17G-4 0.00000 0.30625 0.00000 0.25207 -0.42511
|
|
96 97 98 99 100
|
|
V V V V V
|
|
Eigenvalues -- 5.15180 5.16058 5.40548 5.95614 5.96172
|
|
1 1 O 1S 0.00000 -0.00559 -0.02251 -0.03936 0.00000
|
|
2 2S 0.00000 0.00863 0.13020 0.20985 0.00000
|
|
3 3S 0.00000 0.25680 1.61266 1.69589 0.00000
|
|
4 4S 0.00000 -1.26135 -5.22251 -2.78686 0.00000
|
|
5 5S 0.00000 -1.65474 -3.86828 -3.73717 0.00000
|
|
6 6PX 0.00000 -0.02156 0.00162 -0.00009 0.00000
|
|
7 6PY 0.00000 -0.04580 0.00850 -0.07500 0.00000
|
|
8 6PZ 0.06455 0.00000 0.00000 0.00000 -0.01878
|
|
9 7PX 0.00000 0.08179 0.04390 0.11798 0.00000
|
|
10 7PY 0.00000 -0.08383 0.13280 -0.67496 0.00000
|
|
11 7PZ 0.22680 0.00000 0.00000 0.00000 -0.04192
|
|
12 8PX 0.00000 1.31016 4.60357 0.51969 0.00000
|
|
13 8PY 0.00000 -0.81429 -1.60612 2.66150 0.00000
|
|
14 8PZ -0.34144 0.00000 0.00000 0.00000 0.13187
|
|
15 9PX 0.00000 0.28796 1.13097 0.11394 0.00000
|
|
16 9PY 0.00000 0.61500 -0.14710 1.20095 0.00000
|
|
17 9PZ -0.38263 0.00000 0.00000 0.00000 0.03368
|
|
18 10D 0 0.00000 -0.00112 -0.03363 -0.00133 0.00000
|
|
19 10D+1 0.00716 0.00000 0.00000 0.00000 -0.00042
|
|
20 10D-1 0.03150 0.00000 0.00000 0.00000 0.00034
|
|
21 10D+2 0.00000 0.02635 0.05144 0.02852 0.00000
|
|
22 10D-2 0.00000 -0.04063 -0.00898 -0.00579 0.00000
|
|
23 11D 0 0.00000 0.08167 0.61364 0.29308 0.00000
|
|
24 11D+1 -0.17212 0.00000 0.00000 0.00000 0.01333
|
|
25 11D-1 -0.31039 0.00000 0.00000 0.00000 0.03928
|
|
26 11D+2 0.00000 -0.72173 -1.25041 0.23089 0.00000
|
|
27 11D-2 0.00000 0.71209 0.28079 0.04027 0.00000
|
|
28 12D 0 0.00000 0.39797 0.83323 0.71753 0.00000
|
|
29 12D+1 -0.28855 0.00000 0.00000 0.00000 0.01129
|
|
30 12D-1 1.35572 0.00000 0.00000 0.00000 -0.21760
|
|
31 12D+2 0.00000 1.06018 -1.25577 0.85705 0.00000
|
|
32 12D-2 0.00000 -0.04364 1.39092 0.46646 0.00000
|
|
33 13F 0 -0.02614 0.00000 0.00000 0.00000 0.00441
|
|
34 13F+1 0.00000 -0.00491 -0.00723 -0.01091 0.00000
|
|
35 13F-1 0.00000 0.00462 -0.00805 0.03347 0.00000
|
|
36 13F+2 -0.05188 0.00000 0.00000 0.00000 0.00580
|
|
37 13F-2 0.00641 0.00000 0.00000 0.00000 -0.00316
|
|
38 13F+3 0.00000 0.06541 -0.00988 0.00404 0.00000
|
|
39 13F-3 0.00000 0.02553 -0.01084 0.04178 0.00000
|
|
40 14F 0 0.39836 0.00000 0.00000 0.00000 -0.09779
|
|
41 14F+1 0.00000 -0.19527 -0.52292 -0.04142 0.00000
|
|
42 14F-1 0.00000 0.03038 0.23339 -0.17765 0.00000
|
|
43 14F+2 0.99649 0.00000 0.00000 0.00000 -0.10470
|
|
44 14F-2 -0.14619 0.00000 0.00000 0.00000 0.02476
|
|
45 14F+3 0.00000 -0.91961 1.20214 0.16808 0.00000
|
|
46 14F-3 0.00000 -0.90982 -0.56460 -0.54746 0.00000
|
|
47 15G 0 0.00000 0.00781 -0.00620 -0.00655 0.00000
|
|
48 15G+1 0.00267 0.00000 0.00000 0.00000 -0.01914
|
|
49 15G-1 0.04283 0.00000 0.00000 0.00000 0.01545
|
|
50 15G+2 0.00000 -0.00341 0.01245 0.01055 0.00000
|
|
51 15G-2 0.00000 -0.01625 0.01785 0.01064 0.00000
|
|
52 15G+3 -0.01320 0.00000 0.00000 0.00000 -0.01413
|
|
53 15G-3 0.04113 0.00000 0.00000 0.00000 0.02331
|
|
54 15G+4 0.00000 0.03733 -0.00156 -0.00481 0.00000
|
|
55 15G-4 0.00000 -0.02052 0.05122 0.00222 0.00000
|
|
56 2 H 1S 0.00000 0.15975 0.15294 0.03707 0.00000
|
|
57 2S 0.00000 0.22240 3.29571 0.50064 0.00000
|
|
58 3S 0.00000 1.68059 6.12430 0.88417 0.00000
|
|
59 4S 0.00000 -0.25060 -0.15657 -0.31027 0.00000
|
|
60 5PX 0.00000 -0.22490 -0.36483 0.00423 0.00000
|
|
61 5PY 0.00000 -0.02449 0.08364 0.03783 0.00000
|
|
62 5PZ 0.04357 0.00000 0.00000 0.00000 0.01326
|
|
63 6PX 0.00000 1.42122 3.54533 0.52240 0.00000
|
|
64 6PY 0.00000 0.67175 -0.64086 -0.00276 0.00000
|
|
65 6PZ -0.45015 0.00000 0.00000 0.00000 0.01207
|
|
66 7PX 0.00000 0.60246 2.16266 0.27249 0.00000
|
|
67 7PY 0.00000 0.23952 -0.56411 0.15617 0.00000
|
|
68 7PZ -0.15142 0.00000 0.00000 0.00000 -0.00896
|
|
69 8D 0 0.00000 0.02114 -0.13772 -0.02361 0.00000
|
|
70 8D+1 -0.00086 0.00000 0.00000 0.00000 0.00733
|
|
71 8D-1 0.00251 0.00000 0.00000 0.00000 0.00019
|
|
72 8D+2 0.00000 0.01951 0.10925 0.07508 0.00000
|
|
73 8D-2 0.00000 -0.02346 -0.04752 -0.01379 0.00000
|
|
74 9D 0 0.00000 -0.38982 -0.60008 -0.04430 0.00000
|
|
75 9D+1 -0.37530 0.00000 0.00000 0.00000 0.02031
|
|
76 9D-1 0.02632 0.00000 0.00000 0.00000 0.00964
|
|
77 9D+2 0.00000 0.83592 0.97126 0.23548 0.00000
|
|
78 9D-2 0.00000 0.60286 -0.47687 0.05293 0.00000
|
|
79 10F 0 0.12869 0.00000 0.00000 0.00000 0.27141
|
|
80 10F+1 0.00000 -0.09368 -0.32706 -0.11418 0.00000
|
|
81 10F-1 0.00000 0.03930 -0.06568 -0.14117 0.00000
|
|
82 10F+2 0.02272 0.00000 0.00000 0.00000 0.21312
|
|
83 10F-2 -0.01810 0.00000 0.00000 0.00000 -0.07327
|
|
84 10F+3 0.00000 0.20279 0.22007 0.13010 0.00000
|
|
85 10F-3 0.00000 -0.00677 -0.15381 -0.11953 0.00000
|
|
86 3 Cl 1S 0.00000 -0.00313 0.00453 -0.03263 0.00000
|
|
87 2S 0.00000 -0.02309 -0.01218 0.05932 0.00000
|
|
88 3S 0.00000 -0.05194 0.04545 -0.37142 0.00000
|
|
89 4S 0.00000 -0.46303 0.22160 -2.05757 0.00000
|
|
90 5S 0.00000 0.87180 -0.07668 1.61442 0.00000
|
|
91 6S 0.00000 0.51524 -0.16589 2.99703 0.00000
|
|
92 7PX 0.00000 -0.01767 0.01576 0.03858 0.00000
|
|
93 7PY 0.00000 -0.03480 -0.01713 0.10302 0.00000
|
|
94 7PZ 0.02762 0.00000 0.00000 0.00000 -0.07202
|
|
95 8PX 0.00000 0.03136 0.02050 1.13112 0.00000
|
|
96 8PY 0.00000 0.35365 0.01408 0.83765 0.00000
|
|
97 8PZ -0.01820 0.00000 0.00000 0.00000 -2.13703
|
|
98 9PX 0.00000 0.16229 -0.23264 -1.50649 0.00000
|
|
99 9PY 0.00000 -0.34555 0.14824 -2.32507 0.00000
|
|
100 9PZ -0.31158 0.00000 0.00000 0.00000 2.80958
|
|
101 10PX 0.00000 -0.40400 0.54795 0.91733 0.00000
|
|
102 10PY 0.00000 1.02362 -0.36330 4.59819 0.00000
|
|
103 10PZ 0.80649 0.00000 0.00000 0.00000 -1.57069
|
|
104 11PX 0.00000 -0.07364 -0.02424 -0.31284 0.00000
|
|
105 11PY 0.00000 -0.01832 -0.04508 0.53416 0.00000
|
|
106 11PZ 0.09450 0.00000 0.00000 0.00000 0.42812
|
|
107 12D 0 0.00000 0.00360 0.19656 -1.00576 0.00000
|
|
108 12D+1 -0.00053 0.00000 0.00000 0.00000 -0.01818
|
|
109 12D-1 0.71117 0.00000 0.00000 0.00000 -0.09275
|
|
110 12D+2 0.00000 -0.04428 0.14981 -1.67077 0.00000
|
|
111 12D-2 0.00000 -0.39627 0.38875 0.02105 0.00000
|
|
112 13D 0 0.00000 -0.21948 0.02237 -0.54081 0.00000
|
|
113 13D+1 0.00138 0.00000 0.00000 0.00000 0.01679
|
|
114 13D-1 0.54059 0.00000 0.00000 0.00000 -0.09553
|
|
115 13D+2 0.00000 -0.42770 0.18296 -0.99814 0.00000
|
|
116 13D-2 0.00000 -0.26875 0.41117 0.15431 0.00000
|
|
117 14D 0 0.00000 0.03646 -0.04165 0.36468 0.00000
|
|
118 14D+1 0.00109 0.00000 0.00000 0.00000 -0.00759
|
|
119 14D-1 -0.46334 0.00000 0.00000 0.00000 0.07243
|
|
120 14D+2 0.00000 0.10468 -0.14826 0.66093 0.00000
|
|
121 14D-2 0.00000 0.25658 -0.30424 -0.08929 0.00000
|
|
122 15F 0 -0.65904 0.00000 0.00000 0.00000 0.07801
|
|
123 15F+1 0.00000 0.18591 -0.12732 -0.00756 0.00000
|
|
124 15F-1 0.00000 0.16304 0.21505 -0.91357 0.00000
|
|
125 15F+2 -0.84606 0.00000 0.00000 0.00000 0.12602
|
|
126 15F-2 -0.01039 0.00000 0.00000 0.00000 -0.03289
|
|
127 15F+3 0.00000 0.59266 -0.56893 -0.11361 0.00000
|
|
128 15F-3 0.00000 0.08455 0.16746 -1.11867 0.00000
|
|
129 16F 0 0.20282 0.00000 0.00000 0.00000 -0.00175
|
|
130 16F+1 0.00000 -0.07492 0.00108 -0.01805 0.00000
|
|
131 16F-1 0.00000 -0.26380 -0.10256 0.09495 0.00000
|
|
132 16F+2 0.25425 0.00000 0.00000 0.00000 -0.02572
|
|
133 16F-2 0.01201 0.00000 0.00000 0.00000 0.02979
|
|
134 16F+3 0.00000 -0.17983 0.08976 -0.00439 0.00000
|
|
135 16F-3 0.00000 -0.30939 -0.05844 0.06818 0.00000
|
|
136 17G 0 0.00000 -0.09254 -0.07531 0.30940 0.00000
|
|
137 17G+1 0.01182 0.00000 0.00000 0.00000 0.01019
|
|
138 17G-1 -0.71148 0.00000 0.00000 0.00000 0.08451
|
|
139 17G+2 0.00000 -0.10571 -0.10944 0.45185 0.00000
|
|
140 17G-2 0.00000 0.24839 -0.13268 -0.01444 0.00000
|
|
141 17G+3 0.01621 0.00000 0.00000 0.00000 0.01513
|
|
142 17G-3 -0.63811 0.00000 0.00000 0.00000 0.09078
|
|
143 17G+4 0.00000 0.04384 -0.11471 0.59461 0.00000
|
|
144 17G-4 0.00000 0.52891 -0.47974 -0.10230 0.00000
|
|
101 102 103 104 105
|
|
V V V V V
|
|
Eigenvalues -- 6.01133 6.11719 6.14524 6.68460 6.84537
|
|
1 1 O 1S -0.02154 -0.01100 0.00000 -0.02335 0.00000
|
|
2 2S 0.12354 0.04148 0.00000 0.06791 0.00000
|
|
3 3S 1.02746 0.22845 0.00000 0.53066 0.00000
|
|
4 4S -1.72883 0.11358 0.00000 -1.03070 0.00000
|
|
5 5S -1.81500 0.47240 0.00000 -0.50148 0.00000
|
|
6 6PX 0.00327 -0.01141 0.00000 0.03431 0.00000
|
|
7 6PY -0.02675 -0.03526 0.00000 -0.11962 0.00000
|
|
8 6PZ 0.00000 0.00000 0.01077 0.00000 -0.00395
|
|
9 7PX 0.01064 0.00429 0.00000 0.17169 0.00000
|
|
10 7PY -0.29528 -0.17899 0.00000 -0.25958 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00659 0.00000 -0.01001
|
|
12 8PX 0.49932 -0.43293 0.00000 0.16377 0.00000
|
|
13 8PY 1.18421 0.68277 0.00000 0.22643 0.00000
|
|
14 8PZ 0.00000 0.00000 0.03875 0.00000 0.05571
|
|
15 9PX 0.04645 -0.20228 0.00000 -0.02683 0.00000
|
|
16 9PY 0.44819 0.13066 0.00000 0.01825 0.00000
|
|
17 9PZ 0.00000 0.00000 -0.00227 0.00000 0.06034
|
|
18 10D 0 -0.00342 0.00951 0.00000 0.02305 0.00000
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19 10D+1 0.00000 0.00000 0.00213 0.00000 0.00005
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20 10D-1 0.00000 0.00000 0.00532 0.00000 -0.01105
|
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21 10D+2 0.01231 0.01461 0.00000 0.05657 0.00000
|
|
22 10D-2 0.00118 0.00055 0.00000 -0.01065 0.00000
|
|
23 11D 0 0.23913 0.01063 0.00000 0.01701 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00386 0.00000 -0.03180
|
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25 11D-1 0.00000 0.00000 -0.02118 0.00000 -0.20900
|
|
26 11D+2 0.15323 0.15768 0.00000 -0.15221 0.00000
|
|
27 11D-2 0.03678 0.05641 0.00000 0.11000 0.00000
|
|
28 12D 0 0.38585 0.07589 0.00000 0.29569 0.00000
|
|
29 12D+1 0.00000 0.00000 -0.10353 0.00000 -0.14573
|
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30 12D-1 0.00000 0.00000 0.09775 0.00000 -0.22155
|
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31 12D+2 0.30327 0.40211 0.00000 0.73837 0.00000
|
|
32 12D-2 0.41435 -0.25845 0.00000 0.52746 0.00000
|
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33 13F 0 0.00000 0.00000 -0.00102 0.00000 -0.00046
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34 13F+1 0.00340 -0.00418 0.00000 -0.01229 0.00000
|
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35 13F-1 0.01625 0.00698 0.00000 0.00869 0.00000
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36 13F+2 0.00000 0.00000 0.00269 0.00000 -0.03127
|
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37 13F-2 0.00000 0.00000 0.00452 0.00000 -0.04322
|
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38 13F+3 0.01465 0.00692 0.00000 -0.00263 0.00000
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39 13F-3 0.01904 0.01383 0.00000 -0.00614 0.00000
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40 14F 0 0.00000 0.00000 0.18670 0.00000 -0.03982
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41 14F+1 -0.11700 0.01481 0.00000 0.10457 0.00000
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42 14F-1 -0.11775 0.03178 0.00000 -0.36251 0.00000
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43 14F+2 0.00000 0.00000 0.23373 0.00000 0.25987
|
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44 14F-2 0.00000 0.00000 -0.04398 0.00000 0.56959
|
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45 14F+3 0.12047 -0.16353 0.00000 0.02929 0.00000
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46 14F-3 -0.39036 -0.16278 0.00000 -0.71213 0.00000
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47 15G 0 -0.00855 0.00502 0.00000 0.05575 0.00000
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48 15G+1 0.00000 0.00000 0.05428 0.00000 -0.02348
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49 15G-1 0.00000 0.00000 0.01601 0.00000 -0.05289
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50 15G+2 -0.01602 0.04664 0.00000 0.06865 0.00000
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51 15G-2 -0.01841 0.06144 0.00000 -0.03038 0.00000
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52 15G+3 0.00000 0.00000 0.04250 0.00000 0.07414
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53 15G-3 0.00000 0.00000 -0.02020 0.00000 0.09765
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54 15G+4 -0.02137 0.03837 0.00000 0.10716 0.00000
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55 15G-4 0.01265 0.00694 0.00000 0.02324 0.00000
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56 2 H 1S 0.01129 0.02005 0.00000 0.02896 0.00000
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57 2S 0.65424 -0.09435 0.00000 -0.01306 0.00000
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58 3S 0.26525 -1.33059 0.00000 0.84685 0.00000
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59 4S -0.10990 -0.05160 0.00000 0.05608 0.00000
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60 5PX -0.03466 0.00297 0.00000 -0.00979 0.00000
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61 5PY 0.07130 -0.01148 0.00000 -0.11101 0.00000
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62 5PZ 0.00000 0.00000 -0.00127 0.00000 -0.04986
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63 6PX 0.47641 -0.20995 0.00000 0.39007 0.00000
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64 6PY 0.00314 0.06312 0.00000 0.47367 0.00000
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65 6PZ 0.00000 0.00000 -0.08363 0.00000 0.00220
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66 7PX 0.04254 -0.59377 0.00000 0.49667 0.00000
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67 7PY 0.33345 0.38040 0.00000 -0.09325 0.00000
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68 7PZ 0.00000 0.00000 -0.02766 0.00000 -0.06557
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69 8D 0 -0.03135 0.04418 0.00000 -0.06421 0.00000
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70 8D+1 0.00000 0.00000 0.00200 0.00000 0.01321
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71 8D-1 0.00000 0.00000 -0.02916 0.00000 0.11251
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72 8D+2 0.04912 0.04408 0.00000 -0.03726 0.00000
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73 8D-2 -0.01823 -0.00733 0.00000 -0.05752 0.00000
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74 9D 0 0.02761 0.11785 0.00000 -0.12233 0.00000
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75 9D+1 0.00000 0.00000 -0.06198 0.00000 0.02703
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76 9D-1 0.00000 0.00000 0.00453 0.00000 0.30740
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77 9D+2 0.21071 -0.05584 0.00000 0.35934 0.00000
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78 9D-2 0.17314 0.18790 0.00000 0.21037 0.00000
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79 10F 0 0.00000 0.00000 -0.71274 0.00000 -0.01074
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80 10F+1 -0.04565 -0.18596 0.00000 0.14613 0.00000
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81 10F-1 0.45954 -0.73408 0.00000 0.26042 0.00000
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82 10F+2 0.00000 0.00000 -0.53181 0.00000 0.43646
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83 10F-2 0.00000 0.00000 0.23918 0.00000 0.99297
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84 10F+3 0.05872 -0.13329 0.00000 0.38131 0.00000
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85 10F-3 0.12222 -0.17157 0.00000 -0.00916 0.00000
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86 3 Cl 1S -0.01566 -0.00862 0.00000 -0.01042 0.00000
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87 2S 0.02256 0.02765 0.00000 -0.00513 0.00000
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88 3S -0.17953 -0.09782 0.00000 -0.13498 0.00000
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89 4S -0.95181 -0.59626 0.00000 -0.96073 0.00000
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90 5S 0.60803 0.57647 0.00000 1.73443 0.00000
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91 6S 1.60172 0.37804 0.00000 -0.62304 0.00000
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92 7PX -0.05424 -0.05358 0.00000 0.00671 0.00000
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|
93 7PY 0.06539 0.00009 0.00000 -0.13166 0.00000
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94 7PZ 0.00000 0.00000 -0.03179 0.00000 0.00144
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95 8PX -1.60883 -1.15962 0.00000 0.04742 0.00000
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96 8PY 0.75568 -0.46877 0.00000 -1.94831 0.00000
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97 8PZ 0.00000 0.00000 -0.84705 0.00000 0.03647
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98 9PX 2.07842 1.63458 0.00000 -0.13173 0.00000
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99 9PY -1.63705 0.33933 0.00000 2.70899 0.00000
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100 9PZ 0.00000 0.00000 1.09236 0.00000 -0.04183
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101 10PX -1.02940 -1.04385 0.00000 0.23117 0.00000
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102 10PY 2.53922 0.54834 0.00000 -0.72137 0.00000
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103 10PZ 0.00000 0.00000 -0.51189 0.00000 -0.00781
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104 11PX 0.25357 0.19044 0.00000 0.03901 0.00000
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105 11PY 0.25552 0.10980 0.00000 0.01037 0.00000
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106 11PZ 0.00000 0.00000 0.15398 0.00000 -0.02179
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107 12D 0 -0.58428 -0.19294 0.00000 0.21669 0.00000
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108 12D+1 0.00000 0.00000 0.04407 0.00000 0.00824
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109 12D-1 0.00000 0.00000 -0.04655 0.00000 -0.03125
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110 12D+2 -0.91798 -0.18283 0.00000 0.31151 0.00000
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111 12D-2 -0.09433 -0.30695 0.00000 0.21602 0.00000
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112 13D 0 -0.22073 -0.16603 0.00000 -0.52211 0.00000
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113 13D+1 0.00000 0.00000 -0.03213 0.00000 0.04994
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114 13D-1 0.00000 0.00000 0.19670 0.00000 -0.02479
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115 13D+2 -0.44401 -0.39275 0.00000 -0.87884 0.00000
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116 13D-2 0.18787 -0.00543 0.00000 0.05552 0.00000
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117 14D 0 0.15844 0.10896 0.00000 0.21419 0.00000
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118 14D+1 0.00000 0.00000 0.01205 0.00000 -0.03495
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119 14D-1 0.00000 0.00000 -0.11136 0.00000 0.01616
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120 14D+2 0.30519 0.23377 0.00000 0.35990 0.00000
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121 14D-2 -0.10108 0.05194 0.00000 -0.04375 0.00000
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122 15F 0 0.00000 0.00000 0.01546 0.00000 -0.01087
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123 15F+1 0.00336 0.12264 0.00000 -0.05176 0.00000
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124 15F-1 -0.51689 -0.21052 0.00000 0.04269 0.00000
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125 15F+2 0.00000 0.00000 -0.03403 0.00000 0.03915
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126 15F-2 0.00000 0.00000 0.08790 0.00000 0.07239
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127 15F+3 -0.00640 0.31009 0.00000 -0.19485 0.00000
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128 15F-3 -0.59866 -0.12778 0.00000 -0.00630 0.00000
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129 16F 0 0.00000 0.00000 -0.07664 0.00000 0.02020
|
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130 16F+1 -0.01208 -0.06670 0.00000 0.01149 0.00000
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131 16F-1 0.06474 0.02755 0.00000 -0.22105 0.00000
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132 16F+2 0.00000 0.00000 -0.05053 0.00000 -0.01434
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133 16F-2 0.00000 0.00000 -0.07114 0.00000 -0.00306
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134 16F+3 -0.04866 -0.13038 0.00000 0.03450 0.00000
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135 16F-3 0.04283 -0.07753 0.00000 -0.26114 0.00000
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136 17G 0 0.17278 0.06909 0.00000 0.04962 0.00000
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137 17G+1 0.00000 0.00000 -0.02715 0.00000 -0.03383
|
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138 17G-1 0.00000 0.00000 -0.05362 0.00000 -0.00708
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139 17G+2 0.26077 0.08007 0.00000 0.07990 0.00000
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140 17G-2 -0.01302 0.09385 0.00000 -0.03436 0.00000
|
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141 17G+3 0.00000 0.00000 -0.04646 0.00000 -0.11503
|
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142 17G-3 0.00000 0.00000 -0.08348 0.00000 0.03447
|
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143 17G+4 0.33791 0.08377 0.00000 0.13631 0.00000
|
|
144 17G-4 -0.05382 0.14884 0.00000 -0.10194 0.00000
|
|
106 107 108 109 110
|
|
V V V V V
|
|
Eigenvalues -- 6.96735 7.35461 7.45013 7.49105 8.03217
|
|
1 1 O 1S -0.00483 0.00000 0.03969 0.03295 0.00000
|
|
2 2S 0.03593 0.00000 -0.18842 -0.15146 0.00000
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|
3 3S 0.32128 0.00000 -1.35681 -0.97101 0.00000
|
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4 4S -0.55714 0.00000 1.26150 0.42856 0.00000
|
|
5 5S -0.34659 0.00000 1.48369 -0.39268 0.00000
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6 6PX 0.00361 0.00000 0.08687 0.14882 0.00000
|
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7 6PY 0.04055 0.00000 -0.07251 0.07360 0.00000
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|
8 6PZ 0.00000 0.14587 0.00000 0.00000 0.04199
|
|
9 7PX -0.11102 0.00000 0.49900 0.48411 0.00000
|
|
10 7PY 0.09009 0.00000 0.04388 -0.17707 0.00000
|
|
11 7PZ 0.00000 -0.07729 0.00000 0.00000 -0.01163
|
|
12 8PX 0.48185 0.00000 -1.29600 -0.48727 0.00000
|
|
13 8PY -0.26849 0.00000 -1.00957 1.14065 0.00000
|
|
14 8PZ 0.00000 1.05452 0.00000 0.00000 -1.43411
|
|
15 9PX 0.12105 0.00000 -0.13273 -0.23545 0.00000
|
|
16 9PY -0.21704 0.00000 -0.52019 0.33150 0.00000
|
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17 9PZ 0.00000 0.18594 0.00000 0.00000 -0.24227
|
|
18 10D 0 -0.01546 0.00000 -0.03532 -0.03469 0.00000
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19 10D+1 0.00000 0.03443 0.00000 0.00000 -0.04820
|
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20 10D-1 0.00000 -0.00831 0.00000 0.00000 0.01097
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21 10D+2 -0.01853 0.00000 0.02242 0.05086 0.00000
|
|
22 10D-2 0.00978 0.00000 -0.03549 -0.00266 0.00000
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|
23 11D 0 -0.16075 0.00000 0.04395 0.08714 0.00000
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24 11D+1 0.00000 -0.74627 0.00000 0.00000 0.45248
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25 11D-1 0.00000 0.17904 0.00000 0.00000 -0.10745
|
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26 11D+2 -0.05444 0.00000 0.11183 -0.46031 0.00000
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|
27 11D-2 -0.02583 0.00000 0.53744 -0.52489 0.00000
|
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28 12D 0 -0.07561 0.00000 -0.47267 -0.26198 0.00000
|
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29 12D+1 0.00000 -0.43525 0.00000 0.00000 1.06269
|
|
30 12D-1 0.00000 0.07989 0.00000 0.00000 -0.20632
|
|
31 12D+2 -0.53520 0.00000 0.31901 0.30423 0.00000
|
|
32 12D-2 0.49810 0.00000 -0.04593 -0.29881 0.00000
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|
33 13F 0 0.00000 0.04352 0.00000 0.00000 0.08492
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|
34 13F+1 -0.04181 0.00000 -0.00379 0.00703 0.00000
|
|
35 13F-1 0.01041 0.00000 -0.01724 0.01418 0.00000
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|
36 13F+2 0.00000 -0.05252 0.00000 0.00000 -0.08991
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|
37 13F-2 0.00000 0.02289 0.00000 0.00000 0.04322
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38 13F+3 0.00510 0.00000 0.02877 -0.01674 0.00000
|
|
39 13F-3 0.03465 0.00000 0.04053 -0.03613 0.00000
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|
40 14F 0 0.00000 -0.33174 0.00000 0.00000 0.30896
|
|
41 14F+1 0.41876 0.00000 0.06697 0.11371 0.00000
|
|
42 14F-1 0.01199 0.00000 0.14848 -0.10404 0.00000
|
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43 14F+2 0.00000 0.35100 0.00000 0.00000 -0.33806
|
|
44 14F-2 0.00000 -0.21681 0.00000 0.00000 0.13870
|
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45 14F+3 0.51710 0.00000 -0.28029 0.37260 0.00000
|
|
46 14F-3 -0.21033 0.00000 -0.14066 0.28807 0.00000
|
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47 15G 0 -0.10672 0.00000 -0.00309 -0.00652 0.00000
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|
48 15G+1 0.00000 0.02547 0.00000 0.00000 -0.30534
|
|
49 15G-1 0.00000 -0.00645 0.00000 0.00000 0.09211
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|
50 15G+2 0.05929 0.00000 -0.03434 -0.02516 0.00000
|
|
51 15G-2 0.00214 0.00000 0.01027 0.04835 0.00000
|
|
52 15G+3 0.00000 -0.00785 0.00000 0.00000 0.22757
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53 15G-3 0.00000 0.01027 0.00000 0.00000 -0.18117
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|
54 15G+4 0.01155 0.00000 0.03218 -0.02329 0.00000
|
|
55 15G-4 -0.05512 0.00000 -0.03403 -0.04232 0.00000
|
|
56 2 H 1S -0.00900 0.00000 -0.02656 -0.00189 0.00000
|
|
57 2S 0.60362 0.00000 -0.69236 -0.52303 0.00000
|
|
58 3S 0.39960 0.00000 -0.85566 -0.05123 0.00000
|
|
59 4S -0.02882 0.00000 0.14532 0.14685 0.00000
|
|
60 5PX -0.10781 0.00000 0.69534 0.36228 0.00000
|
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61 5PY 0.21629 0.00000 0.59827 -0.68446 0.00000
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|
62 5PZ 0.00000 -0.98157 0.00000 0.00000 -0.61253
|
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63 6PX 0.36582 0.00000 -0.92093 -0.54033 0.00000
|
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64 6PY -0.25441 0.00000 -0.11492 0.20997 0.00000
|
|
65 6PZ 0.00000 0.25967 0.00000 0.00000 1.43120
|
|
66 7PX 0.08192 0.00000 0.25432 0.36537 0.00000
|
|
67 7PY 0.25729 0.00000 0.72376 -0.80731 0.00000
|
|
68 7PZ 0.00000 -0.91725 0.00000 0.00000 0.72149
|
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69 8D 0 0.08471 0.00000 0.10642 -0.07391 0.00000
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70 8D+1 0.00000 0.01920 0.00000 0.00000 -0.90832
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71 8D-1 0.00000 0.03406 0.00000 0.00000 0.13078
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|
72 8D+2 0.11554 0.00000 -0.01026 -0.02756 0.00000
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73 8D-2 0.01932 0.00000 0.00268 0.08073 0.00000
|
|
74 9D 0 0.32488 0.00000 -0.17322 -0.13425 0.00000
|
|
75 9D+1 0.00000 -1.00866 0.00000 0.00000 1.73800
|
|
76 9D-1 0.00000 0.19358 0.00000 0.00000 -0.35816
|
|
77 9D+2 0.14438 0.00000 0.54168 0.07420 0.00000
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|
78 9D-2 -0.02585 0.00000 0.52652 -0.97539 0.00000
|
|
79 10F 0 0.00000 0.62878 0.00000 0.00000 -0.47549
|
|
80 10F+1 0.87362 0.00000 -0.46722 -0.25362 0.00000
|
|
81 10F-1 -0.20590 0.00000 -0.09984 0.27408 0.00000
|
|
82 10F+2 0.00000 -0.72831 0.00000 0.00000 0.54962
|
|
83 10F-2 0.00000 0.28847 0.00000 0.00000 -0.26734
|
|
84 10F+3 0.41834 0.00000 0.84318 0.08772 0.00000
|
|
85 10F-3 -0.32900 0.00000 0.17960 -1.04512 0.00000
|
|
86 3 Cl 1S 0.00238 0.00000 0.00498 0.00082 0.00000
|
|
87 2S 0.00730 0.00000 -0.02079 0.01452 0.00000
|
|
88 3S 0.03039 0.00000 0.06408 0.00756 0.00000
|
|
89 4S 0.22519 0.00000 0.45536 -0.05055 0.00000
|
|
90 5S -0.53139 0.00000 -0.43875 0.01568 0.00000
|
|
91 6S 0.23196 0.00000 -0.69772 0.33311 0.00000
|
|
92 7PX -0.01525 0.00000 -0.01060 -0.00512 0.00000
|
|
93 7PY 0.03801 0.00000 -0.01194 0.02513 0.00000
|
|
94 7PZ 0.00000 -0.00310 0.00000 0.00000 -0.00214
|
|
95 8PX -0.25345 0.00000 -0.09701 -0.11192 0.00000
|
|
96 8PY 0.47546 0.00000 0.01765 0.29541 0.00000
|
|
97 8PZ 0.00000 -0.03337 0.00000 0.00000 -0.02877
|
|
98 9PX 0.31590 0.00000 0.18433 0.10356 0.00000
|
|
99 9PY -0.72788 0.00000 0.23281 -0.49638 0.00000
|
|
100 9PZ 0.00000 0.06001 0.00000 0.00000 0.03698
|
|
101 10PX -0.03541 0.00000 -0.15454 0.07048 0.00000
|
|
102 10PY 0.22783 0.00000 -0.90120 0.54269 0.00000
|
|
103 10PZ 0.00000 -0.06669 0.00000 0.00000 -0.00075
|
|
104 11PX -0.00214 0.00000 -0.05982 0.09934 0.00000
|
|
105 11PY 0.03282 0.00000 -0.16079 0.04062 0.00000
|
|
106 11PZ 0.00000 0.01787 0.00000 0.00000 0.01610
|
|
107 12D 0 -0.11040 0.00000 0.18609 -0.12539 0.00000
|
|
108 12D+1 0.00000 -0.06217 0.00000 0.00000 -0.01140
|
|
109 12D-1 0.00000 -0.02773 0.00000 0.00000 -0.00252
|
|
110 12D+2 -0.11743 0.00000 0.39663 -0.25652 0.00000
|
|
111 12D-2 -0.02119 0.00000 -0.20973 0.12247 0.00000
|
|
112 13D 0 0.12735 0.00000 0.12384 0.05987 0.00000
|
|
113 13D+1 0.00000 0.04536 0.00000 0.00000 -0.01407
|
|
114 13D-1 0.00000 0.00461 0.00000 0.00000 0.03712
|
|
115 13D+2 0.21833 0.00000 0.17533 0.07110 0.00000
|
|
116 13D-2 0.28173 0.00000 0.09596 0.12528 0.00000
|
|
117 14D 0 -0.04024 0.00000 -0.06969 -0.02879 0.00000
|
|
118 14D+1 0.00000 -0.01829 0.00000 0.00000 0.00590
|
|
119 14D-1 0.00000 -0.00174 0.00000 0.00000 -0.02034
|
|
120 14D+2 -0.08498 0.00000 -0.11092 -0.03713 0.00000
|
|
121 14D-2 -0.14263 0.00000 -0.03202 -0.07658 0.00000
|
|
122 15F 0 0.00000 0.00716 0.00000 0.00000 0.03383
|
|
123 15F+1 -0.01967 0.00000 0.05510 0.00512 0.00000
|
|
124 15F-1 -0.08272 0.00000 0.17225 -0.08386 0.00000
|
|
125 15F+2 0.00000 0.03278 0.00000 0.00000 -0.03190
|
|
126 15F-2 0.00000 -0.05453 0.00000 0.00000 -0.03064
|
|
127 15F+3 -0.10870 0.00000 0.09170 -0.09363 0.00000
|
|
128 15F-3 0.01348 0.00000 0.24437 -0.09587 0.00000
|
|
129 16F 0 0.00000 -0.00250 0.00000 0.00000 -0.03182
|
|
130 16F+1 -0.02904 0.00000 -0.02621 -0.03692 0.00000
|
|
131 16F-1 0.07803 0.00000 0.00029 0.05643 0.00000
|
|
132 16F+2 0.00000 -0.01457 0.00000 0.00000 0.00601
|
|
133 16F-2 0.00000 0.03065 0.00000 0.00000 0.00106
|
|
134 16F+3 -0.09477 0.00000 -0.04821 -0.04346 0.00000
|
|
135 16F-3 0.03430 0.00000 -0.01868 0.02501 0.00000
|
|
136 17G 0 0.02275 0.00000 -0.05689 0.01333 0.00000
|
|
137 17G+1 0.00000 0.01218 0.00000 0.00000 -0.00017
|
|
138 17G-1 0.00000 0.00671 0.00000 0.00000 0.00637
|
|
139 17G+2 0.00437 0.00000 -0.08535 0.00162 0.00000
|
|
140 17G-2 -0.05728 0.00000 0.02080 -0.01017 0.00000
|
|
141 17G+3 0.00000 0.01955 0.00000 0.00000 0.01847
|
|
142 17G-3 0.00000 0.01051 0.00000 0.00000 -0.03883
|
|
143 17G+4 -0.04915 0.00000 -0.09083 -0.01680 0.00000
|
|
144 17G-4 -0.17641 0.00000 -0.02356 -0.08924 0.00000
|
|
111 112 113 114 115
|
|
V V V V V
|
|
Eigenvalues -- 8.13184 8.13484 8.21346 8.47855 8.80276
|
|
1 1 O 1S -0.02701 0.00000 -0.03398 -0.00923 0.00000
|
|
2 2S 0.11814 0.00000 0.14893 0.02468 0.00000
|
|
3 3S 0.85477 0.00000 1.19525 0.11401 0.00000
|
|
4 4S -1.29574 0.00000 -2.33674 0.01451 0.00000
|
|
5 5S -1.13870 0.00000 -2.29888 0.03453 0.00000
|
|
6 6PX -0.10400 0.00000 -0.06147 -0.11927 0.00000
|
|
7 6PY -0.06039 0.00000 0.07258 0.05014 0.00000
|
|
8 6PZ 0.00000 -0.00672 0.00000 0.00000 -0.26959
|
|
9 7PX -0.33223 0.00000 -0.41387 0.01333 0.00000
|
|
10 7PY 0.09749 0.00000 0.04359 -0.00937 0.00000
|
|
11 7PZ 0.00000 0.00883 0.00000 0.00000 0.37636
|
|
12 8PX 1.44904 0.00000 2.03468 -0.36971 0.00000
|
|
13 8PY 0.61458 0.00000 -0.61052 -0.89457 0.00000
|
|
14 8PZ 0.00000 -0.16454 0.00000 0.00000 -1.95071
|
|
15 9PX 0.61826 0.00000 0.58696 -0.13477 0.00000
|
|
16 9PY -0.06031 0.00000 -0.32444 -0.09824 0.00000
|
|
17 9PZ 0.00000 -0.02348 0.00000 0.00000 0.03505
|
|
18 10D 0 0.06493 0.00000 0.05223 0.03148 0.00000
|
|
19 10D+1 0.00000 -0.00409 0.00000 0.00000 0.03255
|
|
20 10D-1 0.00000 -0.02149 0.00000 0.00000 -0.00283
|
|
21 10D+2 -0.04402 0.00000 -0.10496 -0.04137 0.00000
|
|
22 10D-2 0.07321 0.00000 0.02484 -0.00815 0.00000
|
|
23 11D 0 0.01287 0.00000 0.04633 -0.06825 0.00000
|
|
24 11D+1 0.00000 0.09367 0.00000 0.00000 0.89575
|
|
25 11D-1 0.00000 -0.03145 0.00000 0.00000 -0.20250
|
|
26 11D+2 -0.07701 0.00000 -0.05043 0.35648 0.00000
|
|
27 11D-2 -0.16041 0.00000 -0.04354 0.33233 0.00000
|
|
28 12D 0 0.21853 0.00000 0.55893 -0.10651 0.00000
|
|
29 12D+1 0.00000 0.10477 0.00000 0.00000 1.10061
|
|
30 12D-1 0.00000 0.23065 0.00000 0.00000 -0.21317
|
|
31 12D+2 -0.74121 0.00000 -0.56209 0.13360 0.00000
|
|
32 12D-2 -0.58783 0.00000 0.83372 0.73696 0.00000
|
|
33 13F 0 0.00000 0.00418 0.00000 0.00000 -0.07296
|
|
34 13F+1 0.03923 0.00000 0.03544 0.01435 0.00000
|
|
35 13F-1 -0.03951 0.00000 0.00916 0.02781 0.00000
|
|
36 13F+2 0.00000 -0.00947 0.00000 0.00000 0.08986
|
|
37 13F-2 0.00000 -0.02919 0.00000 0.00000 -0.05837
|
|
38 13F+3 0.02100 0.00000 -0.06658 -0.02432 0.00000
|
|
39 13F-3 0.10273 0.00000 0.00637 -0.03440 0.00000
|
|
40 14F 0 0.00000 0.05364 0.00000 0.00000 0.67181
|
|
41 14F+1 -0.14056 0.00000 -0.24085 0.11699 0.00000
|
|
42 14F-1 -0.06913 0.00000 0.06378 0.11540 0.00000
|
|
43 14F+2 0.00000 -0.09555 0.00000 0.00000 -0.76308
|
|
44 14F-2 0.00000 -0.10835 0.00000 0.00000 0.34307
|
|
45 14F+3 0.24150 0.00000 0.28489 -0.20229 0.00000
|
|
46 14F-3 0.03439 0.00000 -0.21777 -0.31186 0.00000
|
|
47 15G 0 0.10221 0.00000 -0.02626 0.03336 0.00000
|
|
48 15G+1 0.00000 -0.04499 0.00000 0.00000 0.01883
|
|
49 15G-1 0.00000 -0.03956 0.00000 0.00000 0.04207
|
|
50 15G+2 -0.00394 0.00000 -0.01095 -0.17964 0.00000
|
|
51 15G-2 0.11922 0.00000 -0.01061 -0.08423 0.00000
|
|
52 15G+3 0.00000 0.10745 0.00000 0.00000 0.00975
|
|
53 15G-3 0.00000 0.13778 0.00000 0.00000 0.00274
|
|
54 15G+4 -0.18849 0.00000 0.19235 0.14694 0.00000
|
|
55 15G-4 -0.20467 0.00000 -0.02675 0.20298 0.00000
|
|
56 2 H 1S -0.40220 0.00000 -0.58615 -0.22618 0.00000
|
|
57 2S 1.17355 0.00000 1.97878 0.53376 0.00000
|
|
58 3S 1.29661 0.00000 2.35323 -1.12606 0.00000
|
|
59 4S 0.24551 0.00000 0.38724 -0.09934 0.00000
|
|
60 5PX 0.53904 0.00000 0.58137 0.07043 0.00000
|
|
61 5PY 0.29870 0.00000 -0.31961 -0.39961 0.00000
|
|
62 5PZ 0.00000 -0.03376 0.00000 0.00000 -1.38141
|
|
63 6PX -0.18600 0.00000 0.34292 -0.03292 0.00000
|
|
64 6PY -0.89028 0.00000 0.30975 0.91473 0.00000
|
|
65 6PZ 0.00000 0.10610 0.00000 0.00000 2.64476
|
|
66 7PX 0.71346 0.00000 1.55607 -0.18355 0.00000
|
|
67 7PY -0.63205 0.00000 -0.20882 1.13811 0.00000
|
|
68 7PZ 0.00000 0.10334 0.00000 0.00000 0.28933
|
|
69 8D 0 -0.21111 0.00000 0.87742 -0.56113 0.00000
|
|
70 8D+1 0.00000 0.22500 0.00000 0.00000 0.45321
|
|
71 8D-1 0.00000 1.17685 0.00000 0.00000 -0.14588
|
|
72 8D+2 -0.25416 0.00000 -0.25820 -0.90857 0.00000
|
|
73 8D-2 0.87822 0.00000 -0.21589 -0.21279 0.00000
|
|
74 9D 0 0.10490 0.00000 -0.66100 0.58380 0.00000
|
|
75 9D+1 0.00000 -0.00521 0.00000 0.00000 1.35829
|
|
76 9D-1 0.00000 -0.80890 0.00000 0.00000 -0.27418
|
|
77 9D+2 -0.14363 0.00000 0.42669 1.01844 0.00000
|
|
78 9D-2 -1.20145 0.00000 0.22510 1.15878 0.00000
|
|
79 10F 0 0.00000 -0.09197 0.00000 0.00000 -0.60736
|
|
80 10F+1 0.22871 0.00000 0.06586 0.18515 0.00000
|
|
81 10F-1 0.06030 0.00000 0.00091 -0.29170 0.00000
|
|
82 10F+2 0.00000 -0.06323 0.00000 0.00000 0.72327
|
|
83 10F-2 0.00000 -0.29904 0.00000 0.00000 -0.34172
|
|
84 10F+3 -0.38550 0.00000 -0.15218 0.44938 0.00000
|
|
85 10F-3 -0.21344 0.00000 0.19399 0.36130 0.00000
|
|
86 3 Cl 1S -0.00231 0.00000 -0.00017 0.00264 0.00000
|
|
87 2S -0.00284 0.00000 0.01767 0.04407 0.00000
|
|
88 3S -0.02926 0.00000 -0.00522 0.02886 0.00000
|
|
89 4S -0.15763 0.00000 -0.09931 0.10433 0.00000
|
|
90 5S 0.32130 0.00000 0.13666 -0.73817 0.00000
|
|
91 6S -0.32629 0.00000 -0.11210 1.03000 0.00000
|
|
92 7PX -0.00147 0.00000 0.00555 -0.03088 0.00000
|
|
93 7PY -0.02032 0.00000 0.00697 0.06900 0.00000
|
|
94 7PZ 0.00000 -0.00241 0.00000 0.00000 0.00350
|
|
95 8PX -0.01220 0.00000 0.02832 -0.20427 0.00000
|
|
96 8PY -0.21156 0.00000 0.03381 0.47396 0.00000
|
|
97 8PZ 0.00000 -0.02597 0.00000 0.00000 0.02320
|
|
98 9PX 0.04105 0.00000 -0.10512 0.43653 0.00000
|
|
99 9PY 0.31560 0.00000 -0.10010 -1.00531 0.00000
|
|
100 9PZ 0.00000 0.03057 0.00000 0.00000 -0.05258
|
|
101 10PX -0.12458 0.00000 0.22037 -0.34807 0.00000
|
|
102 10PY -0.18937 0.00000 0.10886 0.86491 0.00000
|
|
103 10PZ 0.00000 0.03511 0.00000 0.00000 0.05471
|
|
104 11PX -0.02317 0.00000 0.01913 -0.10003 0.00000
|
|
105 11PY -0.08683 0.00000 -0.03464 0.26785 0.00000
|
|
106 11PZ 0.00000 -0.02695 0.00000 0.00000 -0.02892
|
|
107 12D 0 0.09756 0.00000 -0.03942 -0.42640 0.00000
|
|
108 12D+1 0.00000 0.07566 0.00000 0.00000 -0.04019
|
|
109 12D-1 0.00000 -0.03036 0.00000 0.00000 0.01805
|
|
110 12D+2 0.10936 0.00000 -0.07188 -0.36479 0.00000
|
|
111 12D-2 -0.13110 0.00000 0.19375 -0.40343 0.00000
|
|
112 13D 0 -0.07794 0.00000 -0.00762 0.16108 0.00000
|
|
113 13D+1 0.00000 -0.06421 0.00000 0.00000 0.00271
|
|
114 13D-1 0.00000 0.08017 0.00000 0.00000 0.00876
|
|
115 13D+2 -0.13601 0.00000 0.01740 0.15022 0.00000
|
|
116 13D-2 -0.01781 0.00000 0.06992 0.16050 0.00000
|
|
117 14D 0 0.03139 0.00000 0.01500 -0.02063 0.00000
|
|
118 14D+1 0.00000 0.02556 0.00000 0.00000 0.00034
|
|
119 14D-1 0.00000 -0.03290 0.00000 0.00000 -0.01026
|
|
120 14D+2 0.06706 0.00000 0.00541 -0.02045 0.00000
|
|
121 14D-2 0.00590 0.00000 -0.04125 -0.00422 0.00000
|
|
122 15F 0 0.00000 0.03634 0.00000 0.00000 -0.02298
|
|
123 15F+1 0.02681 0.00000 -0.05318 0.13090 0.00000
|
|
124 15F-1 0.04808 0.00000 -0.07253 -0.29159 0.00000
|
|
125 15F+2 0.00000 -0.02719 0.00000 0.00000 -0.04196
|
|
126 15F-2 0.00000 0.08949 0.00000 0.00000 -0.05510
|
|
127 15F+3 0.10589 0.00000 -0.18201 0.25333 0.00000
|
|
128 15F-3 -0.00736 0.00000 -0.03113 0.01570 0.00000
|
|
129 16F 0 0.00000 -0.03693 0.00000 0.00000 0.00725
|
|
130 16F+1 -0.00910 0.00000 0.01135 -0.06342 0.00000
|
|
131 16F-1 -0.05505 0.00000 0.02444 0.13796 0.00000
|
|
132 16F+2 0.00000 0.00098 0.00000 0.00000 0.02129
|
|
133 16F-2 0.00000 -0.06328 0.00000 0.00000 0.01445
|
|
134 16F+3 -0.01731 0.00000 0.02423 -0.12834 0.00000
|
|
135 16F-3 -0.03682 0.00000 0.01169 -0.00762 0.00000
|
|
136 17G 0 0.00095 0.00000 0.02953 0.07888 0.00000
|
|
137 17G+1 0.00000 -0.02194 0.00000 0.00000 0.00175
|
|
138 17G-1 0.00000 0.02066 0.00000 0.00000 -0.01734
|
|
139 17G+2 0.00941 0.00000 0.03558 0.05813 0.00000
|
|
140 17G-2 0.00965 0.00000 -0.02405 0.08478 0.00000
|
|
141 17G+3 0.00000 -0.02866 0.00000 0.00000 0.02756
|
|
142 17G-3 0.00000 -0.02394 0.00000 0.00000 -0.00602
|
|
143 17G+4 0.05292 0.00000 -0.00861 -0.07206 0.00000
|
|
144 17G-4 0.03330 0.00000 -0.07084 0.07252 0.00000
|
|
116 117 118 119 120
|
|
V V V V V
|
|
Eigenvalues -- 8.87411 8.93234 9.44857 9.46958 9.58240
|
|
1 1 O 1S 0.00429 0.00497 0.00000 -0.00435 0.00000
|
|
2 2S -0.11528 -0.03653 0.00000 -0.00715 0.00000
|
|
3 3S -0.57808 -0.14074 0.00000 -0.18130 0.00000
|
|
4 4S -2.33051 -1.01258 0.00000 0.57374 0.00000
|
|
5 5S -1.81049 -0.19707 0.00000 0.86002 0.00000
|
|
6 6PX -0.19066 -0.02445 0.00000 -0.12997 0.00000
|
|
7 6PY 0.05986 -0.14673 0.00000 -0.10243 0.00000
|
|
8 6PZ 0.00000 0.00000 -0.07752 0.00000 -0.14926
|
|
9 7PX 0.98043 0.27428 0.00000 0.19646 0.00000
|
|
10 7PY -0.29573 0.26888 0.00000 0.04408 0.00000
|
|
11 7PZ 0.00000 0.00000 0.06319 0.00000 0.14184
|
|
12 8PX 0.99945 0.19775 0.00000 -0.75425 0.00000
|
|
13 8PY 0.54683 -2.24001 0.00000 0.44016 0.00000
|
|
14 8PZ 0.00000 0.00000 0.12875 0.00000 0.03877
|
|
15 9PX 0.69846 0.05266 0.00000 -0.20536 0.00000
|
|
16 9PY -0.10215 -0.25226 0.00000 0.08332 0.00000
|
|
17 9PZ 0.00000 0.00000 0.05528 0.00000 0.09781
|
|
18 10D 0 -0.01653 -0.00793 0.00000 0.01115 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00618 0.00000 -0.00414
|
|
20 10D-1 0.00000 0.00000 -0.00100 0.00000 0.00756
|
|
21 10D+2 0.03941 0.01332 0.00000 0.02437 0.00000
|
|
22 10D-2 -0.02022 0.01273 0.00000 0.00111 0.00000
|
|
23 11D 0 0.08138 0.07519 0.00000 -0.09028 0.00000
|
|
24 11D+1 0.00000 0.00000 -0.03938 0.00000 -0.04393
|
|
25 11D-1 0.00000 0.00000 0.03871 0.00000 0.05806
|
|
26 11D+2 -0.24695 0.25822 0.00000 0.05604 0.00000
|
|
27 11D-2 -0.17851 0.78021 0.00000 -0.10690 0.00000
|
|
28 12D 0 -0.06810 -0.07236 0.00000 -0.09053 0.00000
|
|
29 12D+1 0.00000 0.00000 -0.11318 0.00000 0.00837
|
|
30 12D-1 0.00000 0.00000 -0.10137 0.00000 -0.22697
|
|
31 12D+2 0.02395 0.33251 0.00000 0.30525 0.00000
|
|
32 12D-2 -0.59953 1.21424 0.00000 -0.43337 0.00000
|
|
33 13F 0 0.00000 0.00000 -0.06078 0.00000 -0.04253
|
|
34 13F+1 -0.15448 -0.03008 0.00000 -0.04393 0.00000
|
|
35 13F-1 0.03962 -0.01589 0.00000 -0.07696 0.00000
|
|
36 13F+2 0.00000 0.00000 -0.05978 0.00000 -0.09440
|
|
37 13F-2 0.00000 0.00000 0.04735 0.00000 -0.01665
|
|
38 13F+3 0.12089 0.14843 0.00000 -0.05498 0.00000
|
|
39 13F-3 -0.14753 0.04985 0.00000 -0.03869 0.00000
|
|
40 14F 0 0.00000 0.00000 -0.07690 0.00000 -0.05218
|
|
41 14F+1 0.21298 0.10513 0.00000 0.06511 0.00000
|
|
42 14F-1 -0.15053 0.27943 0.00000 -0.10778 0.00000
|
|
43 14F+2 0.00000 0.00000 -0.00026 0.00000 -0.03606
|
|
44 14F-2 0.00000 0.00000 0.00553 0.00000 0.00558
|
|
45 14F+3 -0.13665 -0.60784 0.00000 -0.11534 0.00000
|
|
46 14F-3 0.47682 -0.77154 0.00000 0.15086 0.00000
|
|
47 15G 0 -0.09133 -0.10595 0.00000 -0.63070 0.00000
|
|
48 15G+1 0.00000 0.00000 0.53349 0.00000 -0.41638
|
|
49 15G-1 0.00000 0.00000 0.65691 0.00000 0.65363
|
|
50 15G+2 0.21068 0.04951 0.00000 -0.34070 0.00000
|
|
51 15G-2 -0.11125 0.03882 0.00000 0.64998 0.00000
|
|
52 15G+3 0.00000 0.00000 0.52826 0.00000 -0.37986
|
|
53 15G-3 0.00000 0.00000 -0.04123 0.00000 0.51136
|
|
54 15G+4 -0.20793 -0.06000 0.00000 0.09100 0.00000
|
|
55 15G-4 0.15017 0.02790 0.00000 0.15026 0.00000
|
|
56 2 H 1S -0.34060 -0.12221 0.00000 0.12148 0.00000
|
|
57 2S -0.32528 0.15841 0.00000 -0.77563 0.00000
|
|
58 3S 3.86748 1.39677 0.00000 -0.77608 0.00000
|
|
59 4S 0.06195 0.07216 0.00000 -0.03140 0.00000
|
|
60 5PX -0.90707 -0.52007 0.00000 -0.02862 0.00000
|
|
61 5PY 0.60275 -1.32262 0.00000 0.18031 0.00000
|
|
62 5PZ 0.00000 0.00000 0.09443 0.00000 0.02881
|
|
63 6PX 1.45753 1.16791 0.00000 -0.44446 0.00000
|
|
64 6PY -1.15638 2.51730 0.00000 -0.24263 0.00000
|
|
65 6PZ 0.00000 0.00000 -0.17068 0.00000 -0.03421
|
|
66 7PX 1.93715 0.87933 0.00000 -0.34340 0.00000
|
|
67 7PY -0.74421 0.02078 0.00000 -0.04844 0.00000
|
|
68 7PZ 0.00000 0.00000 -0.03531 0.00000 -0.01236
|
|
69 8D 0 0.42272 0.22137 0.00000 0.03556 0.00000
|
|
70 8D+1 0.00000 0.00000 0.01136 0.00000 -0.01002
|
|
71 8D-1 0.00000 0.00000 0.00625 0.00000 -0.03374
|
|
72 8D+2 -0.56064 0.12077 0.00000 -0.08904 0.00000
|
|
73 8D-2 0.25247 0.40983 0.00000 0.06368 0.00000
|
|
74 9D 0 -1.02766 -0.41550 0.00000 -0.00135 0.00000
|
|
75 9D+1 0.00000 0.00000 -0.10943 0.00000 -0.02137
|
|
76 9D-1 0.00000 0.00000 0.03833 0.00000 0.06591
|
|
77 9D+2 1.19388 1.01821 0.00000 -0.16899 0.00000
|
|
78 9D-2 -1.24806 1.03665 0.00000 -0.19240 0.00000
|
|
79 10F 0 0.00000 0.00000 0.15242 0.00000 -0.10554
|
|
80 10F+1 -0.48266 -0.19504 0.00000 -0.00207 0.00000
|
|
81 10F-1 0.19213 -0.17213 0.00000 0.14628 0.00000
|
|
82 10F+2 0.00000 0.00000 0.03828 0.00000 -0.12540
|
|
83 10F-2 0.00000 0.00000 0.00589 0.00000 0.08199
|
|
84 10F+3 0.25418 0.72215 0.00000 -0.09626 0.00000
|
|
85 10F-3 -0.60376 0.62651 0.00000 -0.03594 0.00000
|
|
86 3 Cl 1S -0.00043 0.00095 0.00000 -0.00382 0.00000
|
|
87 2S 0.00487 -0.02713 0.00000 -0.02550 0.00000
|
|
88 3S -0.00716 0.01961 0.00000 -0.04272 0.00000
|
|
89 4S -0.09753 0.25474 0.00000 -0.15215 0.00000
|
|
90 5S 0.28431 -0.15495 0.00000 0.33262 0.00000
|
|
91 6S -0.23217 -0.47338 0.00000 -0.22373 0.00000
|
|
92 7PX 0.00630 -0.00294 0.00000 0.00514 0.00000
|
|
93 7PY -0.00766 -0.01165 0.00000 -0.03064 0.00000
|
|
94 7PZ 0.00000 0.00000 0.00274 0.00000 0.00199
|
|
95 8PX 0.05060 -0.02984 0.00000 0.05917 0.00000
|
|
96 8PY -0.06228 -0.02334 0.00000 -0.23869 0.00000
|
|
97 8PZ 0.00000 0.00000 0.04852 0.00000 0.05921
|
|
98 9PX -0.08673 0.01845 0.00000 -0.07046 0.00000
|
|
99 9PY 0.11503 0.20861 0.00000 0.40933 0.00000
|
|
100 9PZ 0.00000 0.00000 -0.04536 0.00000 -0.03662
|
|
101 10PX 0.03007 0.14865 0.00000 -0.02843 0.00000
|
|
102 10PY -0.02016 -0.56018 0.00000 -0.16710 0.00000
|
|
103 10PZ 0.00000 0.00000 -0.03557 0.00000 -0.09022
|
|
104 11PX -0.02998 0.04957 0.00000 0.00316 0.00000
|
|
105 11PY -0.09459 -0.11975 0.00000 -0.05200 0.00000
|
|
106 11PZ 0.00000 0.00000 -0.01315 0.00000 -0.02361
|
|
107 12D 0 0.08261 0.14038 0.00000 0.07733 0.00000
|
|
108 12D+1 0.00000 0.00000 0.00112 0.00000 -0.00381
|
|
109 12D-1 0.00000 0.00000 -0.01917 0.00000 -0.06684
|
|
110 12D+2 0.00498 0.24603 0.00000 0.11936 0.00000
|
|
111 12D-2 -0.00767 0.16065 0.00000 -0.00553 0.00000
|
|
112 13D 0 -0.04078 0.07182 0.00000 -0.12495 0.00000
|
|
113 13D+1 0.00000 0.00000 0.03061 0.00000 -0.01591
|
|
114 13D-1 0.00000 0.00000 -0.11390 0.00000 -0.16522
|
|
115 13D+2 -0.06333 0.05542 0.00000 -0.17265 0.00000
|
|
116 13D-2 -0.05404 0.07189 0.00000 -0.12890 0.00000
|
|
117 14D 0 0.01251 -0.04293 0.00000 0.04980 0.00000
|
|
118 14D+1 0.00000 0.00000 -0.02153 0.00000 0.01243
|
|
119 14D-1 0.00000 0.00000 0.06790 0.00000 0.10310
|
|
120 14D+2 0.02787 -0.04241 0.00000 0.05744 0.00000
|
|
121 14D-2 0.01956 -0.02189 0.00000 0.06440 0.00000
|
|
122 15F 0 0.00000 0.00000 0.04627 0.00000 0.08731
|
|
123 15F+1 0.00586 0.00797 0.00000 0.01991 0.00000
|
|
124 15F-1 0.03784 0.10187 0.00000 -0.00293 0.00000
|
|
125 15F+2 0.00000 0.00000 0.05229 0.00000 0.10895
|
|
126 15F-2 0.00000 0.00000 0.04759 0.00000 -0.03291
|
|
127 15F+3 0.03859 -0.10370 0.00000 0.05795 0.00000
|
|
128 15F-3 -0.06158 0.11243 0.00000 0.02497 0.00000
|
|
129 16F 0 0.00000 0.00000 0.01479 0.00000 0.01657
|
|
130 16F+1 0.00287 -0.01983 0.00000 0.00592 0.00000
|
|
131 16F-1 -0.01981 -0.00161 0.00000 -0.04764 0.00000
|
|
132 16F+2 0.00000 0.00000 0.02249 0.00000 0.02432
|
|
133 16F-2 0.00000 0.00000 -0.00957 0.00000 0.00838
|
|
134 16F+3 0.02811 -0.00363 0.00000 0.03679 0.00000
|
|
135 16F-3 0.00508 -0.04318 0.00000 -0.06010 0.00000
|
|
136 17G 0 -0.00302 -0.02055 0.00000 0.05084 0.00000
|
|
137 17G+1 0.00000 0.00000 -0.02596 0.00000 0.01822
|
|
138 17G-1 0.00000 0.00000 0.08441 0.00000 0.13214
|
|
139 17G+2 -0.00658 -0.02794 0.00000 0.06003 0.00000
|
|
140 17G-2 0.01039 0.02787 0.00000 0.03804 0.00000
|
|
141 17G+3 0.00000 0.00000 -0.07046 0.00000 0.04639
|
|
142 17G-3 0.00000 0.00000 0.06040 0.00000 0.11394
|
|
143 17G+4 0.03091 0.02836 0.00000 0.01075 0.00000
|
|
144 17G-4 0.06681 -0.02736 0.00000 0.08131 0.00000
|
|
121 122 123 124 125
|
|
V V V V V
|
|
Eigenvalues -- 9.61890 9.95061 10.53740 10.57309 10.60894
|
|
1 1 O 1S -0.01144 -0.01047 0.00000 0.00000 -0.00531
|
|
2 2S 0.03606 0.11471 0.00000 0.00000 0.01141
|
|
3 3S 0.46153 2.08816 0.00000 0.00000 0.15153
|
|
4 4S -1.09556 -6.00486 0.00000 0.00000 -0.40901
|
|
5 5S -1.01293 -5.43430 0.00000 0.00000 0.51268
|
|
6 6PX 0.12976 0.79775 0.00000 0.00000 -0.01192
|
|
7 6PY -0.20503 -0.04321 0.00000 0.00000 -0.17445
|
|
8 6PZ 0.00000 0.00000 -1.07494 -0.75486 0.00000
|
|
9 7PX -0.18782 -1.32567 0.00000 0.00000 0.00330
|
|
10 7PY 0.19211 0.11858 0.00000 0.00000 0.22448
|
|
11 7PZ 0.00000 0.00000 1.42869 1.01357 0.00000
|
|
12 8PX 1.03764 7.02395 0.00000 0.00000 0.16408
|
|
13 8PY -0.17684 -1.36707 0.00000 0.00000 -0.15441
|
|
14 8PZ 0.00000 0.00000 -0.86189 -0.64670 0.00000
|
|
15 9PX 0.26628 1.75768 0.00000 0.00000 -0.02764
|
|
16 9PY 0.01228 -0.30973 0.00000 0.00000 -0.18984
|
|
17 9PZ 0.00000 0.00000 0.19373 0.20524 0.00000
|
|
18 10D 0 0.01817 0.04243 0.00000 0.00000 -0.05663
|
|
19 10D+1 0.00000 0.00000 0.04215 -0.00045 0.00000
|
|
20 10D-1 0.00000 0.00000 0.05346 -0.08243 0.00000
|
|
21 10D+2 0.02468 -0.05033 0.00000 0.00000 -0.01237
|
|
22 10D-2 0.00916 0.02654 0.00000 0.00000 0.03946
|
|
23 11D 0 0.05745 0.61076 0.00000 0.00000 0.01646
|
|
24 11D+1 0.00000 0.00000 -0.10309 -0.06906 0.00000
|
|
25 11D-1 0.00000 0.00000 -0.00429 -0.00620 0.00000
|
|
26 11D+2 -0.17926 -0.92767 0.00000 0.00000 -0.03068
|
|
27 11D-2 0.00943 0.48229 0.00000 0.00000 0.01432
|
|
28 12D 0 0.34251 1.38681 0.00000 0.00000 -0.21481
|
|
29 12D+1 0.00000 0.00000 0.07542 0.01612 0.00000
|
|
30 12D-1 0.00000 0.00000 0.28114 -0.09889 0.00000
|
|
31 12D+2 -0.09893 -2.25002 0.00000 0.00000 -0.20624
|
|
32 12D-2 0.27965 0.77197 0.00000 0.00000 -0.01238
|
|
33 13F 0 0.00000 0.00000 0.20967 0.13467 0.00000
|
|
34 13F+1 0.02687 0.01096 0.00000 0.00000 0.09733
|
|
35 13F-1 -0.05007 -0.01058 0.00000 0.00000 -0.00360
|
|
36 13F+2 0.00000 0.00000 -0.06432 0.04118 0.00000
|
|
37 13F-2 0.00000 0.00000 -0.02116 0.12899 0.00000
|
|
38 13F+3 0.03582 -0.09056 0.00000 0.00000 0.00630
|
|
39 13F-3 -0.06709 0.10143 0.00000 0.00000 -0.07877
|
|
40 14F 0 0.00000 0.00000 -0.01502 0.00538 0.00000
|
|
41 14F+1 -0.10804 -0.80941 0.00000 0.00000 0.24143
|
|
42 14F-1 -0.02082 0.15910 0.00000 0.00000 -0.06479
|
|
43 14F+2 0.00000 0.00000 -0.03106 0.13430 0.00000
|
|
44 14F-2 0.00000 0.00000 -0.20719 0.24739 0.00000
|
|
45 14F+3 0.11346 0.79961 0.00000 0.00000 0.18329
|
|
46 14F-3 -0.17899 -0.58840 0.00000 0.00000 -0.13795
|
|
47 15G 0 -0.39303 -0.23838 0.00000 0.00000 0.57959
|
|
48 15G+1 0.00000 0.00000 -0.19051 -0.03652 0.00000
|
|
49 15G-1 0.00000 0.00000 -0.26510 0.25888 0.00000
|
|
50 15G+2 -0.58347 0.31480 0.00000 0.00000 -0.50418
|
|
51 15G-2 -0.63174 0.00801 0.00000 0.00000 0.22784
|
|
52 15G+3 0.00000 0.00000 0.47034 -0.41367 0.00000
|
|
53 15G-3 0.00000 0.00000 0.34109 -0.75481 0.00000
|
|
54 15G+4 -0.24239 -0.22145 0.00000 0.00000 -0.46146
|
|
55 15G-4 -0.15026 0.36901 0.00000 0.00000 0.56826
|
|
56 2 H 1S -0.16696 -1.32547 0.00000 0.00000 -0.05420
|
|
57 2S 0.81171 6.49003 0.00000 0.00000 0.22766
|
|
58 3S 1.24466 5.99608 0.00000 0.00000 -0.13375
|
|
59 4S 0.05711 0.18718 0.00000 0.00000 0.02063
|
|
60 5PX -0.02452 -0.11438 0.00000 0.00000 -0.00803
|
|
61 5PY 0.01607 0.09939 0.00000 0.00000 0.02785
|
|
62 5PZ 0.00000 0.00000 0.11100 0.06712 0.00000
|
|
63 6PX 0.59622 3.99177 0.00000 0.00000 0.11989
|
|
64 6PY -0.05713 -1.07822 0.00000 0.00000 -0.07185
|
|
65 6PZ 0.00000 0.00000 -0.04240 0.01192 0.00000
|
|
66 7PX 0.52488 2.25637 0.00000 0.00000 -0.03340
|
|
67 7PY -0.17843 -0.41730 0.00000 0.00000 0.04061
|
|
68 7PZ 0.00000 0.00000 -0.00889 -0.01771 0.00000
|
|
69 8D 0 0.01907 -0.44884 0.00000 0.00000 0.25993
|
|
70 8D+1 0.00000 0.00000 0.03604 0.11563 0.00000
|
|
71 8D-1 0.00000 0.00000 -0.18983 0.24689 0.00000
|
|
72 8D+2 0.12353 0.49849 0.00000 0.00000 0.15429
|
|
73 8D-2 0.02506 -0.28651 0.00000 0.00000 -0.04789
|
|
74 9D 0 -0.17405 -0.36705 0.00000 0.00000 0.18761
|
|
75 9D+1 0.00000 0.00000 -0.11323 -0.00413 0.00000
|
|
76 9D-1 0.00000 0.00000 -0.12981 0.16785 0.00000
|
|
77 9D+2 0.07484 0.74518 0.00000 0.00000 0.12097
|
|
78 9D-2 -0.09510 -0.34532 0.00000 0.00000 -0.08333
|
|
79 10F 0 0.00000 0.00000 0.10588 0.07221 0.00000
|
|
80 10F+1 -0.06695 -0.14106 0.00000 0.00000 0.47903
|
|
81 10F-1 -0.14390 0.04064 0.00000 0.00000 -0.10385
|
|
82 10F+2 0.00000 0.00000 -0.26587 0.13642 0.00000
|
|
83 10F-2 0.00000 0.00000 -0.28456 0.49232 0.00000
|
|
84 10F+3 -0.05729 0.14886 0.00000 0.00000 0.29922
|
|
85 10F-3 -0.07186 -0.09362 0.00000 0.00000 -0.23857
|
|
86 3 Cl 1S -0.00585 0.00048 0.00000 0.00000 -0.00237
|
|
87 2S -0.03048 0.02360 0.00000 0.00000 -0.01913
|
|
88 3S -0.06812 -0.00170 0.00000 0.00000 -0.02250
|
|
89 4S -0.27641 -0.05767 0.00000 0.00000 0.02492
|
|
90 5S 0.52707 -0.06116 0.00000 0.00000 -0.04576
|
|
91 6S -0.19235 0.25134 0.00000 0.00000 -0.25678
|
|
92 7PX 0.00098 -0.00731 0.00000 0.00000 -0.00645
|
|
93 7PY -0.04074 0.01515 0.00000 0.00000 -0.00940
|
|
94 7PZ 0.00000 0.00000 0.00734 0.00260 0.00000
|
|
95 8PX -0.01457 -0.01636 0.00000 0.00000 -0.02798
|
|
96 8PY -0.32993 0.05457 0.00000 0.00000 -0.07973
|
|
97 8PZ 0.00000 0.00000 0.03725 0.00141 0.00000
|
|
98 9PX -0.01345 0.09405 0.00000 0.00000 0.07645
|
|
99 9PY 0.52219 -0.21734 0.00000 0.00000 0.13796
|
|
100 9PZ 0.00000 0.00000 -0.11321 -0.03518 0.00000
|
|
101 10PX 0.07859 -0.17737 0.00000 0.00000 -0.07802
|
|
102 10PY -0.09699 0.19980 0.00000 0.00000 -0.26340
|
|
103 10PZ 0.00000 0.00000 0.17740 0.06609 0.00000
|
|
104 11PX 0.01465 -0.05397 0.00000 0.00000 0.00337
|
|
105 11PY -0.03384 0.08801 0.00000 0.00000 -0.05820
|
|
106 11PZ 0.00000 0.00000 -0.04862 -0.05288 0.00000
|
|
107 12D 0 0.08209 -0.03945 0.00000 0.00000 0.05016
|
|
108 12D+1 0.00000 0.00000 -0.00280 -0.01290 0.00000
|
|
109 12D-1 0.00000 0.00000 0.11528 0.00358 0.00000
|
|
110 12D+2 0.11213 -0.11209 0.00000 0.00000 0.11434
|
|
111 12D-2 0.07529 -0.14716 0.00000 0.00000 -0.06320
|
|
112 13D 0 -0.17424 -0.01878 0.00000 0.00000 -0.01052
|
|
113 13D+1 0.00000 0.00000 -0.00566 0.01365 0.00000
|
|
114 13D-1 0.00000 0.00000 0.04397 0.07340 0.00000
|
|
115 13D+2 -0.26409 0.08073 0.00000 0.00000 -0.05446
|
|
116 13D-2 0.06699 -0.04591 0.00000 0.00000 -0.00306
|
|
117 14D 0 0.06955 0.03145 0.00000 0.00000 0.00806
|
|
118 14D+1 0.00000 0.00000 0.00236 -0.00485 0.00000
|
|
119 14D-1 0.00000 0.00000 -0.03277 -0.04767 0.00000
|
|
120 14D+2 0.09855 -0.00240 0.00000 0.00000 0.03140
|
|
121 14D-2 -0.04429 0.05653 0.00000 0.00000 0.02141
|
|
122 15F 0 0.00000 0.00000 -0.09797 -0.05340 0.00000
|
|
123 15F+1 -0.03592 0.02154 0.00000 0.00000 0.02834
|
|
124 15F-1 -0.00862 -0.05757 0.00000 0.00000 0.00705
|
|
125 15F+2 0.00000 0.00000 -0.13386 -0.07355 0.00000
|
|
126 15F-2 0.00000 0.00000 -0.00517 -0.01606 0.00000
|
|
127 15F+3 -0.08313 0.16427 0.00000 0.00000 0.07224
|
|
128 15F-3 0.01452 0.01744 0.00000 0.00000 0.01818
|
|
129 16F 0 0.00000 0.00000 0.02153 0.00231 0.00000
|
|
130 16F+1 0.00527 0.00406 0.00000 0.00000 -0.01230
|
|
131 16F-1 -0.07460 -0.00021 0.00000 0.00000 -0.01672
|
|
132 16F+2 0.00000 0.00000 0.03413 0.00402 0.00000
|
|
133 16F-2 0.00000 0.00000 -0.00367 0.01465 0.00000
|
|
134 16F+3 -0.00696 -0.03532 0.00000 0.00000 -0.02492
|
|
135 16F-3 -0.10312 -0.00599 0.00000 0.00000 -0.04116
|
|
136 17G 0 0.06299 0.04006 0.00000 0.00000 0.01288
|
|
137 17G+1 0.00000 0.00000 -0.00118 0.00479 0.00000
|
|
138 17G-1 0.00000 0.00000 -0.05708 -0.06284 0.00000
|
|
139 17G+2 0.08299 0.04581 0.00000 0.00000 0.02333
|
|
140 17G-2 -0.04165 0.04704 0.00000 0.00000 0.02609
|
|
141 17G+3 0.00000 0.00000 0.00150 0.00491 0.00000
|
|
142 17G-3 0.00000 0.00000 -0.04531 -0.06983 0.00000
|
|
143 17G+4 0.06549 -0.00982 0.00000 0.00000 0.06121
|
|
144 17G-4 -0.06613 0.11878 0.00000 0.00000 0.05228
|
|
126 127 128 129 130
|
|
V V V V V
|
|
Eigenvalues -- 11.16325 11.27376 11.37028 11.41951 11.65439
|
|
1 1 O 1S -0.01168 0.00000 0.00859 0.00760 -0.00525
|
|
2 2S -0.00642 0.00000 -0.03345 -0.02919 0.01863
|
|
3 3S -0.12098 0.00000 -0.24273 -0.28160 -0.31894
|
|
4 4S 0.20660 0.00000 -0.61677 -0.07874 2.55104
|
|
5 5S -1.72403 0.00000 0.61044 -0.12607 1.16422
|
|
6 6PX 0.51985 0.00000 0.17465 0.18898 0.35490
|
|
7 6PY 0.76256 0.00000 -0.72770 0.08962 -0.10013
|
|
8 6PZ 0.00000 0.23456 0.00000 0.00000 0.00000
|
|
9 7PX -0.57126 0.00000 -0.10486 -0.09193 -0.79920
|
|
10 7PY -1.31569 0.00000 1.10681 0.02284 0.22781
|
|
11 7PZ 0.00000 -0.18483 0.00000 0.00000 0.00000
|
|
12 8PX -0.02498 0.00000 0.60948 -0.06641 -1.57793
|
|
13 8PY 1.95887 0.00000 -1.15890 -1.04306 0.20337
|
|
14 8PZ 0.00000 -0.73908 0.00000 0.00000 0.00000
|
|
15 9PX -0.03941 0.00000 0.25019 -0.16274 -0.42381
|
|
16 9PY 0.60314 0.00000 -0.35976 -0.04938 0.00279
|
|
17 9PZ 0.00000 -0.16959 0.00000 0.00000 0.00000
|
|
18 10D 0 -0.11057 0.00000 -0.18468 -0.14753 0.14687
|
|
19 10D+1 0.00000 0.55424 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 -0.11896 0.00000 0.00000 0.00000
|
|
21 10D+2 0.15772 0.00000 0.03669 0.29738 -0.16412
|
|
22 10D-2 -0.19229 0.00000 -0.22780 0.45706 0.11551
|
|
23 11D 0 -0.06221 0.00000 0.13019 0.07063 -0.33716
|
|
24 11D+1 0.00000 -0.03972 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.01000 0.00000 0.00000 0.00000
|
|
26 11D+2 -0.00830 0.00000 -0.05370 -0.05857 0.49997
|
|
27 11D-2 0.02136 0.00000 0.03080 -0.03921 -0.23693
|
|
28 12D 0 0.01106 0.00000 -0.31899 -0.19665 -0.27457
|
|
29 12D+1 0.00000 0.92489 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 -0.23079 0.00000 0.00000 0.00000
|
|
31 12D+2 0.76073 0.00000 -0.47317 0.60045 0.28708
|
|
32 12D-2 -0.70285 0.00000 -0.35236 0.73682 -0.03772
|
|
33 13F 0 0.00000 -0.20724 0.00000 0.00000 0.00000
|
|
34 13F+1 -0.29414 0.00000 -0.27926 -0.11452 -0.87915
|
|
35 13F-1 -0.33078 0.00000 0.67100 0.02305 0.07993
|
|
36 13F+2 0.00000 0.12286 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 -0.18540 0.00000 0.00000 0.00000
|
|
38 13F+3 0.14424 0.00000 0.03800 0.24644 0.09694
|
|
39 13F-3 -0.22073 0.00000 0.01275 0.11325 -0.10560
|
|
40 14F 0 0.00000 0.59236 0.00000 0.00000 0.00000
|
|
41 14F+1 0.40752 0.00000 0.29129 0.24203 0.50005
|
|
42 14F-1 -0.08511 0.00000 -0.32963 0.18279 -0.03664
|
|
43 14F+2 0.00000 -0.65034 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.35763 0.00000 0.00000 0.00000
|
|
45 14F+3 -0.24759 0.00000 -0.05907 -0.80401 -0.08010
|
|
46 14F-3 0.44184 0.00000 0.44423 -0.51344 0.01558
|
|
47 15G 0 0.24114 0.00000 0.20654 0.13077 -0.06301
|
|
48 15G+1 0.00000 -0.73830 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00000 0.17201 0.00000 0.00000 0.00000
|
|
50 15G+2 -0.31868 0.00000 -0.20229 -0.28058 0.11243
|
|
51 15G-2 0.27160 0.00000 0.21946 -0.20405 -0.08810
|
|
52 15G+3 0.00000 0.50575 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 -0.40428 0.00000 0.00000 0.00000
|
|
54 15G+4 -0.03628 0.00000 0.13816 0.85787 -0.16388
|
|
55 15G-4 -0.49683 0.00000 -0.43578 0.38369 0.27209
|
|
56 2 H 1S -0.21709 0.00000 -0.40701 -0.17829 0.75795
|
|
57 2S -1.03630 0.00000 -0.03920 -0.49319 -1.80710
|
|
58 3S 0.59939 0.00000 1.44279 0.72463 -2.08657
|
|
59 4S -0.11168 0.00000 0.04503 -0.01863 0.08893
|
|
60 5PX -0.56916 0.00000 -0.62587 -0.40189 0.86146
|
|
61 5PY 0.13872 0.00000 0.16636 0.08491 -0.20386
|
|
62 5PZ 0.00000 0.05833 0.00000 0.00000 0.00000
|
|
63 6PX -0.04366 0.00000 0.66185 0.51162 -2.22572
|
|
64 6PY -0.45698 0.00000 -0.49264 1.05801 0.59015
|
|
65 6PZ 0.00000 1.04504 0.00000 0.00000 0.00000
|
|
66 7PX 0.25858 0.00000 0.62891 0.50317 -0.70503
|
|
67 7PY -0.24229 0.00000 -0.35116 0.09598 0.20760
|
|
68 7PZ 0.00000 0.37536 0.00000 0.00000 0.00000
|
|
69 8D 0 0.14149 0.00000 0.07281 0.10612 0.00442
|
|
70 8D+1 0.00000 0.71530 0.00000 0.00000 0.00000
|
|
71 8D-1 0.00000 -0.17307 0.00000 0.00000 0.00000
|
|
72 8D+2 -0.30956 0.00000 -0.22883 0.19524 -0.01417
|
|
73 8D-2 -0.07119 0.00000 -0.09606 0.71472 0.04492
|
|
74 9D 0 -0.10920 0.00000 -0.19112 -0.22393 0.58256
|
|
75 9D+1 0.00000 0.47825 0.00000 0.00000 0.00000
|
|
76 9D-1 0.00000 -0.07204 0.00000 0.00000 0.00000
|
|
77 9D+2 0.10803 0.00000 0.27210 0.41562 -0.64819
|
|
78 9D-2 -0.32007 0.00000 -0.37257 0.30191 0.36895
|
|
79 10F 0 0.00000 -0.20473 0.00000 0.00000 0.00000
|
|
80 10F+1 0.07133 0.00000 0.01580 -0.04969 0.20500
|
|
81 10F-1 -0.03175 0.00000 0.07318 -0.05822 -0.05878
|
|
82 10F+2 0.00000 0.24059 0.00000 0.00000 0.00000
|
|
83 10F-2 0.00000 -0.10377 0.00000 0.00000 0.00000
|
|
84 10F+3 -0.06481 0.00000 -0.12453 0.17765 -0.11115
|
|
85 10F-3 0.00615 0.00000 -0.10925 0.26655 0.11555
|
|
86 3 Cl 1S 0.00424 0.00000 -0.00346 -0.00257 -0.00055
|
|
87 2S 0.08664 0.00000 -0.06890 -0.05051 -0.00809
|
|
88 3S 0.01226 0.00000 -0.00867 -0.01187 -0.00231
|
|
89 4S -0.56469 0.00000 0.45619 0.19289 0.05021
|
|
90 5S 0.53245 0.00000 -0.30510 -0.12664 -0.08028
|
|
91 6S 1.20666 0.00000 -1.11651 -0.12109 -0.06946
|
|
92 7PX 0.00063 0.00000 0.00210 0.00711 -0.00276
|
|
93 7PY 0.01579 0.00000 -0.01609 -0.00868 0.00021
|
|
94 7PZ 0.00000 0.00089 0.00000 0.00000 0.00000
|
|
95 8PX 0.00508 0.00000 0.00591 0.05890 -0.01493
|
|
96 8PY 0.02290 0.00000 -0.04269 0.02545 0.00266
|
|
97 8PZ 0.00000 0.00350 0.00000 0.00000 0.00000
|
|
98 9PX 0.01533 0.00000 -0.01653 -0.10574 0.02912
|
|
99 9PY -0.37550 0.00000 0.38898 0.12192 0.01693
|
|
100 9PZ 0.00000 -0.00501 0.00000 0.00000 0.00000
|
|
101 10PX -0.10489 0.00000 -0.01452 0.14240 -0.00879
|
|
102 10PY 1.45254 0.00000 -1.29216 -0.27504 -0.09958
|
|
103 10PZ 0.00000 -0.00791 0.00000 0.00000 0.00000
|
|
104 11PX 0.00490 0.00000 0.01467 0.02592 0.02755
|
|
105 11PY 0.30255 0.00000 -0.29295 -0.00546 -0.00852
|
|
106 11PZ 0.00000 0.00663 0.00000 0.00000 0.00000
|
|
107 12D 0 -0.31306 0.00000 0.36600 0.07230 -0.00756
|
|
108 12D+1 0.00000 -0.03482 0.00000 0.00000 0.00000
|
|
109 12D-1 0.00000 -0.01231 0.00000 0.00000 0.00000
|
|
110 12D+2 -0.65462 0.00000 0.57364 0.09448 0.04599
|
|
111 12D-2 -0.08630 0.00000 0.00158 0.14817 0.00591
|
|
112 13D 0 -0.15704 0.00000 0.08561 0.07353 0.02869
|
|
113 13D+1 0.00000 0.01380 0.00000 0.00000 0.00000
|
|
114 13D-1 0.00000 -0.00878 0.00000 0.00000 0.00000
|
|
115 13D+2 -0.21373 0.00000 0.20989 0.07826 0.00830
|
|
116 13D-2 -0.05985 0.00000 -0.01451 -0.08773 0.01130
|
|
117 14D 0 0.07248 0.00000 -0.03845 -0.05454 -0.01227
|
|
118 14D+1 0.00000 -0.00676 0.00000 0.00000 0.00000
|
|
119 14D-1 0.00000 -0.00026 0.00000 0.00000 0.00000
|
|
120 14D+2 0.10354 0.00000 -0.09956 -0.06867 -0.00317
|
|
121 14D-2 0.02158 0.00000 -0.00493 0.04952 0.00016
|
|
122 15F 0 0.00000 0.01130 0.00000 0.00000 0.00000
|
|
123 15F+1 0.01426 0.00000 -0.01057 0.00249 -0.01085
|
|
124 15F-1 -0.18540 0.00000 0.20307 0.10289 0.00356
|
|
125 15F+2 0.00000 0.01216 0.00000 0.00000 0.00000
|
|
126 15F-2 0.00000 -0.03628 0.00000 0.00000 0.00000
|
|
127 15F+3 0.11021 0.00000 0.00726 -0.02502 0.00313
|
|
128 15F-3 -0.33563 0.00000 0.28573 0.05896 0.02698
|
|
129 16F 0 0.00000 -0.00124 0.00000 0.00000 0.00000
|
|
130 16F+1 0.00319 0.00000 0.00525 0.00541 0.00369
|
|
131 16F-1 -0.01689 0.00000 0.00131 0.00259 0.00643
|
|
132 16F+2 0.00000 0.00305 0.00000 0.00000 0.00000
|
|
133 16F-2 0.00000 0.01414 0.00000 0.00000 0.00000
|
|
134 16F+3 -0.00982 0.00000 0.00371 0.04748 -0.01360
|
|
135 16F-3 0.02794 0.00000 0.00694 0.00476 -0.00750
|
|
136 17G 0 0.03015 0.00000 -0.01273 -0.04354 -0.00322
|
|
137 17G+1 0.00000 -0.00350 0.00000 0.00000 0.00000
|
|
138 17G-1 0.00000 -0.00684 0.00000 0.00000 0.00000
|
|
139 17G+2 0.04788 0.00000 -0.03510 -0.06006 -0.00340
|
|
140 17G-2 -0.00121 0.00000 -0.01591 0.03218 -0.01271
|
|
141 17G+3 0.00000 -0.00390 0.00000 0.00000 0.00000
|
|
142 17G-3 0.00000 0.00621 0.00000 0.00000 0.00000
|
|
143 17G+4 0.07016 0.00000 -0.11230 -0.03354 0.00954
|
|
144 17G-4 0.03255 0.00000 -0.01276 0.09706 0.00515
|
|
131 132 133 134 135
|
|
V V V V V
|
|
Eigenvalues -- 11.70007 11.91096 11.92152 12.26630 12.27693
|
|
1 1 O 1S 0.00000 0.00000 0.01118 0.00000 0.01443
|
|
2 2S 0.00000 0.00000 -0.01727 0.00000 -0.01705
|
|
3 3S 0.00000 0.00000 0.11831 0.00000 -0.34342
|
|
4 4S 0.00000 0.00000 -1.66351 0.00000 0.77828
|
|
5 5S 0.00000 0.00000 -0.20390 0.00000 1.89220
|
|
6 6PX 0.00000 0.00000 -0.34047 0.00000 0.15857
|
|
7 6PY 0.00000 0.00000 -0.41888 0.00000 -0.59558
|
|
8 6PZ -0.04097 0.24328 0.00000 -0.23345 0.00000
|
|
9 7PX 0.00000 0.00000 0.68050 0.00000 -0.31043
|
|
10 7PY 0.00000 0.00000 0.74823 0.00000 1.07505
|
|
11 7PZ 0.08902 -0.39323 0.00000 0.40734 0.00000
|
|
12 8PX 0.00000 0.00000 0.79526 0.00000 -0.37547
|
|
13 8PY 0.00000 0.00000 -1.52625 0.00000 -0.98938
|
|
14 8PZ -0.24531 0.30367 0.00000 -0.48922 0.00000
|
|
15 9PX 0.00000 0.00000 0.23749 0.00000 0.01306
|
|
16 9PY 0.00000 0.00000 -0.39633 0.00000 -0.55527
|
|
17 9PZ -0.04544 0.11131 0.00000 -0.06480 0.00000
|
|
18 10D 0 0.00000 0.00000 0.02068 0.00000 0.04795
|
|
19 10D+1 0.01138 0.13665 0.00000 -0.42316 0.00000
|
|
20 10D-1 -0.07234 0.26700 0.00000 0.20754 0.00000
|
|
21 10D+2 0.00000 0.00000 0.03598 0.00000 -0.15523
|
|
22 10D-2 0.00000 0.00000 -0.18565 0.00000 -0.24545
|
|
23 11D 0 0.00000 0.00000 0.15489 0.00000 -0.06649
|
|
24 11D+1 0.02954 -0.04336 0.00000 0.20034 0.00000
|
|
25 11D-1 0.03478 -0.12702 0.00000 -0.12298 0.00000
|
|
26 11D+2 0.00000 0.00000 -0.21942 0.00000 0.24297
|
|
27 11D-2 0.00000 0.00000 0.18658 0.00000 0.03874
|
|
28 12D 0 0.00000 0.00000 -0.09985 0.00000 -0.39911
|
|
29 12D+1 0.23691 0.07923 0.00000 0.35377 0.00000
|
|
30 12D-1 0.12487 -0.31635 0.00000 -0.10702 0.00000
|
|
31 12D+2 0.00000 0.00000 -0.43065 0.00000 -0.40126
|
|
32 12D-2 0.00000 0.00000 0.83388 0.00000 -0.50019
|
|
33 13F 0 -0.42881 0.83678 0.00000 -0.60573 0.00000
|
|
34 13F+1 0.00000 0.00000 -0.46978 0.00000 0.17966
|
|
35 13F-1 0.00000 0.00000 -0.65525 0.00000 -0.49435
|
|
36 13F+2 0.18717 0.74218 0.00000 0.86342 0.00000
|
|
37 13F-2 1.06826 0.22128 0.00000 -0.38153 0.00000
|
|
38 13F+3 0.00000 0.00000 -0.44494 0.00000 0.93365
|
|
39 13F-3 0.00000 0.00000 0.51854 0.00000 0.03672
|
|
40 14F 0 0.29649 -0.47227 0.00000 0.38317 0.00000
|
|
41 14F+1 0.00000 0.00000 0.28750 0.00000 -0.11545
|
|
42 14F-1 0.00000 0.00000 0.46722 0.00000 0.34667
|
|
43 14F+2 -0.21119 -0.56251 0.00000 -0.57448 0.00000
|
|
44 14F-2 -0.60878 -0.10314 0.00000 0.25434 0.00000
|
|
45 14F+3 0.00000 0.00000 0.31787 0.00000 -0.66652
|
|
46 14F-3 0.00000 0.00000 -0.44891 0.00000 0.32216
|
|
47 15G 0 0.00000 0.00000 0.16416 0.00000 0.01940
|
|
48 15G+1 -0.12477 -0.03878 0.00000 -0.06532 0.00000
|
|
49 15G-1 -0.08180 0.13394 0.00000 0.03751 0.00000
|
|
50 15G+2 0.00000 0.00000 -0.07839 0.00000 0.10179
|
|
51 15G-2 0.00000 0.00000 -0.07002 0.00000 0.05692
|
|
52 15G+3 0.11642 0.05569 0.00000 0.05509 0.00000
|
|
53 15G-3 0.10765 0.09528 0.00000 -0.01787 0.00000
|
|
54 15G+4 0.00000 0.00000 0.13175 0.00000 0.10834
|
|
55 15G-4 0.00000 0.00000 0.00162 0.00000 -0.02137
|
|
56 2 H 1S 0.00000 0.00000 -0.34342 0.00000 0.06508
|
|
57 2S 0.00000 0.00000 1.06082 0.00000 -0.55793
|
|
58 3S 0.00000 0.00000 1.66878 0.00000 -0.72741
|
|
59 4S 0.00000 0.00000 0.00277 0.00000 0.06422
|
|
60 5PX 0.00000 0.00000 -0.40985 0.00000 0.08841
|
|
61 5PY 0.00000 0.00000 -0.06092 0.00000 0.09611
|
|
62 5PZ -0.04632 -0.00700 0.00000 -0.04067 0.00000
|
|
63 6PX 0.00000 0.00000 1.36498 0.00000 -0.57235
|
|
64 6PY 0.00000 0.00000 0.31875 0.00000 -0.08261
|
|
65 6PZ 0.23274 0.08920 0.00000 0.43533 0.00000
|
|
66 7PX 0.00000 0.00000 0.75869 0.00000 -0.27894
|
|
67 7PY 0.00000 0.00000 -0.00884 0.00000 0.12367
|
|
68 7PZ 0.06927 -0.00059 0.00000 0.22068 0.00000
|
|
69 8D 0 0.00000 0.00000 0.01666 0.00000 -0.01828
|
|
70 8D+1 0.05997 0.07742 0.00000 -0.15357 0.00000
|
|
71 8D-1 -0.01072 -0.01371 0.00000 0.03480 0.00000
|
|
72 8D+2 0.00000 0.00000 0.04556 0.00000 -0.12056
|
|
73 8D-2 0.00000 0.00000 -0.01282 0.00000 -0.12889
|
|
74 9D 0 0.00000 0.00000 -0.18928 0.00000 0.05677
|
|
75 9D+1 0.08096 0.02209 0.00000 0.34804 0.00000
|
|
76 9D-1 -0.25252 -0.05284 0.00000 -0.07390 0.00000
|
|
77 9D+2 0.00000 0.00000 0.66742 0.00000 -0.25103
|
|
78 9D-2 0.00000 0.00000 0.07399 0.00000 0.07000
|
|
79 10F 0 -0.04942 -0.00812 0.00000 0.14479 0.00000
|
|
80 10F+1 0.00000 0.00000 -0.02723 0.00000 0.00597
|
|
81 10F-1 0.00000 0.00000 -0.01353 0.00000 0.05093
|
|
82 10F+2 -0.03885 0.07981 0.00000 -0.15765 0.00000
|
|
83 10F-2 -0.14018 -0.03864 0.00000 0.08177 0.00000
|
|
84 10F+3 0.00000 0.00000 0.14426 0.00000 -0.27002
|
|
85 10F-3 0.00000 0.00000 -0.14619 0.00000 -0.12766
|
|
86 3 Cl 1S 0.00000 0.00000 -0.00106 0.00000 0.00070
|
|
87 2S 0.00000 0.00000 -0.03946 0.00000 -0.03292
|
|
88 3S 0.00000 0.00000 0.01080 0.00000 0.03720
|
|
89 4S 0.00000 0.00000 0.42489 0.00000 0.61406
|
|
90 5S 0.00000 0.00000 -0.54798 0.00000 -0.76026
|
|
91 6S 0.00000 0.00000 -0.44730 0.00000 -0.91026
|
|
92 7PX 0.00000 0.00000 -0.00045 0.00000 -0.00278
|
|
93 7PY 0.00000 0.00000 0.01281 0.00000 0.02088
|
|
94 7PZ 0.00112 -0.00322 0.00000 0.00078 0.00000
|
|
95 8PX 0.00000 0.00000 -0.03067 0.00000 0.00852
|
|
96 8PY 0.00000 0.00000 0.11669 0.00000 0.15227
|
|
97 8PZ 0.00042 0.01765 0.00000 0.01166 0.00000
|
|
98 9PX 0.00000 0.00000 -0.03306 0.00000 0.07924
|
|
99 9PY 0.00000 0.00000 -0.04157 0.00000 -0.02256
|
|
100 9PZ -0.02178 0.07981 0.00000 -0.00383 0.00000
|
|
101 10PX 0.00000 0.00000 0.25318 0.00000 -0.27542
|
|
102 10PY 0.00000 0.00000 -0.67556 0.00000 -1.14016
|
|
103 10PZ 0.06754 -0.28668 0.00000 -0.03178 0.00000
|
|
104 11PX 0.00000 0.00000 -0.01941 0.00000 -0.01281
|
|
105 11PY 0.00000 0.00000 -0.10405 0.00000 -0.23694
|
|
106 11PZ -0.00727 -0.00118 0.00000 0.00600 0.00000
|
|
107 12D 0 0.00000 0.00000 0.14954 0.00000 0.24774
|
|
108 12D+1 -0.03513 -0.01364 0.00000 0.01243 0.00000
|
|
109 12D-1 0.03410 -0.21074 0.00000 -0.01450 0.00000
|
|
110 12D+2 0.00000 0.00000 0.22891 0.00000 0.41668
|
|
111 12D-2 0.00000 0.00000 0.15983 0.00000 -0.23239
|
|
112 13D 0 0.00000 0.00000 0.15980 0.00000 0.21076
|
|
113 13D+1 -0.02246 0.00177 0.00000 -0.01100 0.00000
|
|
114 13D-1 0.04472 -0.20732 0.00000 -0.05115 0.00000
|
|
115 13D+2 0.00000 0.00000 0.22661 0.00000 0.35605
|
|
116 13D-2 0.00000 0.00000 0.21151 0.00000 -0.15205
|
|
117 14D 0 0.00000 0.00000 -0.06593 0.00000 -0.07392
|
|
118 14D+1 0.01827 0.00066 0.00000 0.00370 0.00000
|
|
119 14D-1 -0.02459 0.12133 0.00000 0.02688 0.00000
|
|
120 14D+2 0.00000 0.00000 -0.08330 0.00000 -0.11863
|
|
121 14D-2 0.00000 0.00000 -0.10643 0.00000 0.08386
|
|
122 15F 0 -0.02976 0.19769 0.00000 0.02206 0.00000
|
|
123 15F+1 0.00000 0.00000 -0.04904 0.00000 0.06666
|
|
124 15F-1 0.00000 0.00000 0.14734 0.00000 0.18905
|
|
125 15F+2 -0.04537 0.24796 0.00000 0.04291 0.00000
|
|
126 15F-2 -0.10386 -0.02460 0.00000 0.01320 0.00000
|
|
127 15F+3 0.00000 0.00000 -0.24032 0.00000 0.26474
|
|
128 15F-3 0.00000 0.00000 0.10665 0.00000 0.19480
|
|
129 16F 0 -0.00116 -0.00369 0.00000 0.00714 0.00000
|
|
130 16F+1 0.00000 0.00000 -0.00968 0.00000 0.00075
|
|
131 16F-1 0.00000 0.00000 0.02062 0.00000 0.04695
|
|
132 16F+2 0.00494 -0.00063 0.00000 0.00330 0.00000
|
|
133 16F-2 0.02660 0.00821 0.00000 -0.00629 0.00000
|
|
134 16F+3 0.00000 0.00000 -0.00493 0.00000 -0.00095
|
|
135 16F-3 0.00000 0.00000 0.03125 0.00000 0.07931
|
|
136 17G 0 0.00000 0.00000 -0.05229 0.00000 -0.05639
|
|
137 17G+1 0.02925 0.00533 0.00000 -0.00629 0.00000
|
|
138 17G-1 -0.02555 0.16811 0.00000 0.02383 0.00000
|
|
139 17G+2 0.00000 0.00000 -0.06498 0.00000 -0.07399
|
|
140 17G-2 0.00000 0.00000 -0.04645 0.00000 0.05331
|
|
141 17G+3 0.08673 0.01487 0.00000 -0.01035 0.00000
|
|
142 17G-3 -0.01675 0.14405 0.00000 0.04081 0.00000
|
|
143 17G+4 0.00000 0.00000 -0.00243 0.00000 -0.06419
|
|
144 17G-4 0.00000 0.00000 -0.14089 0.00000 0.14981
|
|
136 137 138 139 140
|
|
V V V V V
|
|
Eigenvalues -- 12.59696 12.76258 12.90057 14.13592 14.33764
|
|
1 1 O 1S 0.03191 0.00000 0.01999 0.08139 0.00000
|
|
2 2S -0.02566 0.00000 -0.02538 -0.07855 0.00000
|
|
3 3S -0.23592 0.00000 -0.33530 -0.70441 0.00000
|
|
4 4S -0.49671 0.00000 0.60466 -1.04535 0.00000
|
|
5 5S 1.78356 0.00000 -1.14999 0.34434 0.00000
|
|
6 6PX 0.00270 0.00000 -0.03663 -0.68586 0.00000
|
|
7 6PY -0.55515 0.00000 0.12696 0.29277 0.00000
|
|
8 6PZ 0.00000 -0.04184 0.00000 0.00000 0.19503
|
|
9 7PX -0.01490 0.00000 0.13870 1.97934 0.00000
|
|
10 7PY 1.11206 0.00000 -0.21137 -0.79307 0.00000
|
|
11 7PZ 0.00000 0.08360 0.00000 0.00000 -0.16298
|
|
12 8PX 0.60353 0.00000 -0.05286 -1.30606 0.00000
|
|
13 8PY -1.72032 0.00000 -0.05810 1.10228 0.00000
|
|
14 8PZ 0.00000 -0.06847 0.00000 0.00000 -1.56269
|
|
15 9PX 0.17084 0.00000 0.19506 -0.14439 0.00000
|
|
16 9PY -0.84064 0.00000 0.54886 0.09400 0.00000
|
|
17 9PZ 0.00000 -0.24014 0.00000 0.00000 -0.03152
|
|
18 10D 0 0.23021 0.00000 1.18271 0.38669 0.00000
|
|
19 10D+1 0.00000 0.31251 0.00000 0.00000 -1.23694
|
|
20 10D-1 0.00000 1.29556 0.00000 0.00000 0.28096
|
|
21 10D+2 0.16581 0.00000 0.57371 -0.82744 0.00000
|
|
22 10D-2 0.23655 0.00000 -0.31334 0.42482 0.00000
|
|
23 11D 0 -0.06496 0.00000 -1.04821 -0.09553 0.00000
|
|
24 11D+1 0.00000 -0.26909 0.00000 0.00000 1.89897
|
|
25 11D-1 0.00000 -1.14840 0.00000 0.00000 -0.43232
|
|
26 11D+2 -0.07017 0.00000 -0.59826 0.33774 0.00000
|
|
27 11D-2 -0.12290 0.00000 0.32448 -0.25402 0.00000
|
|
28 12D 0 -0.39721 0.00000 0.50261 -0.24885 0.00000
|
|
29 12D+1 0.00000 0.07388 0.00000 0.00000 0.66116
|
|
30 12D-1 0.00000 0.69413 0.00000 0.00000 -0.11814
|
|
31 12D+2 -1.29530 0.00000 0.55778 0.80941 0.00000
|
|
32 12D-2 -0.13769 0.00000 -0.12133 -0.25034 0.00000
|
|
33 13F 0 0.00000 -0.18201 0.00000 0.00000 0.18825
|
|
34 13F+1 0.01782 0.00000 -0.01378 -0.34639 0.00000
|
|
35 13F-1 -0.32745 0.00000 0.18997 0.11782 0.00000
|
|
36 13F+2 0.00000 -0.24756 0.00000 0.00000 -0.24342
|
|
37 13F-2 0.00000 0.05023 0.00000 0.00000 0.09972
|
|
38 13F+3 -0.31039 0.00000 0.11665 0.38147 0.00000
|
|
39 13F-3 -1.00906 0.00000 0.13875 -0.16912 0.00000
|
|
40 14F 0 0.00000 0.14852 0.00000 0.00000 0.65160
|
|
41 14F+1 -0.05958 0.00000 0.09005 0.47380 0.00000
|
|
42 14F-1 0.38127 0.00000 -0.14441 -0.21391 0.00000
|
|
43 14F+2 0.00000 0.26257 0.00000 0.00000 -0.73333
|
|
44 14F-2 0.00000 0.01292 0.00000 0.00000 0.35332
|
|
45 14F+3 0.31464 0.00000 -0.15837 -0.48274 0.00000
|
|
46 14F-3 0.96577 0.00000 -0.16255 0.25762 0.00000
|
|
47 15G 0 0.09727 0.00000 0.05737 0.10302 0.00000
|
|
48 15G+1 0.00000 0.02244 0.00000 0.00000 -0.56947
|
|
49 15G-1 0.00000 -0.01879 0.00000 0.00000 0.12258
|
|
50 15G+2 0.13851 0.00000 -0.09662 -0.19760 0.00000
|
|
51 15G-2 0.03022 0.00000 0.01608 0.09001 0.00000
|
|
52 15G+3 0.00000 -0.07234 0.00000 0.00000 0.40921
|
|
53 15G-3 0.00000 -0.10063 0.00000 0.00000 -0.31643
|
|
54 15G+4 0.15087 0.00000 0.04095 0.08938 0.00000
|
|
55 15G-4 -0.12850 0.00000 0.04986 -0.19917 0.00000
|
|
56 2 H 1S -0.22072 0.00000 -0.04549 -0.58187 0.00000
|
|
57 2S 0.61657 0.00000 -0.24959 -0.78830 0.00000
|
|
58 3S 0.55024 0.00000 0.65538 0.47016 0.00000
|
|
59 4S 0.07788 0.00000 -0.09193 -0.14534 0.00000
|
|
60 5PX -0.12435 0.00000 -0.11524 -0.77184 0.00000
|
|
61 5PY 0.05235 0.00000 0.02873 0.18124 0.00000
|
|
62 5PZ 0.00000 0.00608 0.00000 0.00000 -0.26146
|
|
63 6PX 0.36807 0.00000 0.14852 0.97702 0.00000
|
|
64 6PY -0.47729 0.00000 0.11322 -0.27593 0.00000
|
|
65 6PZ 0.00000 -0.06857 0.00000 0.00000 1.85132
|
|
66 7PX 0.21756 0.00000 0.19121 0.29674 0.00000
|
|
67 7PY -0.17454 0.00000 -0.12098 -0.08278 0.00000
|
|
68 7PZ 0.00000 0.03760 0.00000 0.00000 0.36690
|
|
69 8D 0 -0.05281 0.00000 0.05088 -0.15411 0.00000
|
|
70 8D+1 0.00000 0.00414 0.00000 0.00000 0.79004
|
|
71 8D-1 0.00000 0.08024 0.00000 0.00000 -0.17215
|
|
72 8D+2 0.04783 0.00000 0.07355 0.25471 0.00000
|
|
73 8D-2 0.02102 0.00000 0.03204 -0.15443 0.00000
|
|
74 9D 0 -0.05162 0.00000 -0.09168 -0.45131 0.00000
|
|
75 9D+1 0.00000 -0.03120 0.00000 0.00000 1.21296
|
|
76 9D-1 0.00000 -0.02083 0.00000 0.00000 -0.27086
|
|
77 9D+2 -0.01978 0.00000 0.09307 0.65090 0.00000
|
|
78 9D-2 -0.27315 0.00000 0.02853 -0.38008 0.00000
|
|
79 10F 0 0.00000 -0.00991 0.00000 0.00000 -0.57782
|
|
80 10F+1 -0.03400 0.00000 0.04798 -0.39949 0.00000
|
|
81 10F-1 -0.04885 0.00000 -0.00945 0.11226 0.00000
|
|
82 10F+2 0.00000 0.04833 0.00000 0.00000 0.67516
|
|
83 10F-2 0.00000 0.11848 0.00000 0.00000 -0.31315
|
|
84 10F+3 0.05302 0.00000 0.10538 0.39109 0.00000
|
|
85 10F-3 0.07281 0.00000 -0.04024 -0.37018 0.00000
|
|
86 3 Cl 1S 0.00557 0.00000 -0.00533 0.00981 0.00000
|
|
87 2S -0.02309 0.00000 -0.04915 0.09527 0.00000
|
|
88 3S 0.10768 0.00000 -0.05145 0.06984 0.00000
|
|
89 4S 1.14739 0.00000 -0.16194 -0.34583 0.00000
|
|
90 5S -1.52652 0.00000 0.44403 0.46730 0.00000
|
|
91 6S -1.27620 0.00000 0.31477 0.25738 0.00000
|
|
92 7PX 0.00128 0.00000 0.00226 0.00434 0.00000
|
|
93 7PY 0.05985 0.00000 -0.02156 -0.00515 0.00000
|
|
94 7PZ 0.00000 0.00444 0.00000 0.00000 0.00121
|
|
95 8PX 0.00481 0.00000 0.01507 0.02147 0.00000
|
|
96 8PY 0.39911 0.00000 -0.04187 -0.07251 0.00000
|
|
97 8PZ 0.00000 0.01762 0.00000 0.00000 0.00509
|
|
98 9PX -0.01989 0.00000 -0.02278 -0.05459 0.00000
|
|
99 9PY -0.32103 0.00000 0.17765 -0.05121 0.00000
|
|
100 9PZ 0.00000 -0.09727 0.00000 0.00000 -0.01857
|
|
101 10PX 0.01656 0.00000 -0.00859 0.06943 0.00000
|
|
102 10PY -1.78021 0.00000 0.30542 0.65694 0.00000
|
|
103 10PZ 0.00000 0.24837 0.00000 0.00000 0.03297
|
|
104 11PX 0.01106 0.00000 -0.02142 -0.02075 0.00000
|
|
105 11PY -0.33029 0.00000 0.06025 0.00113 0.00000
|
|
106 11PZ 0.00000 0.06764 0.00000 0.00000 -0.01103
|
|
107 12D 0 0.35150 0.00000 0.00064 -0.14250 0.00000
|
|
108 12D+1 0.00000 -0.00238 0.00000 0.00000 0.00886
|
|
109 12D-1 0.00000 0.29075 0.00000 0.00000 0.01608
|
|
110 12D+2 0.60646 0.00000 -0.00943 -0.25064 0.00000
|
|
111 12D-2 0.03579 0.00000 -0.01227 0.02909 0.00000
|
|
112 13D 0 0.41720 0.00000 -0.04107 -0.12775 0.00000
|
|
113 13D+1 0.00000 -0.00064 0.00000 0.00000 -0.01343
|
|
114 13D-1 0.00000 0.02653 0.00000 0.00000 0.00934
|
|
115 13D+2 0.76353 0.00000 -0.06481 -0.26271 0.00000
|
|
116 13D-2 -0.00611 0.00000 -0.02637 -0.00797 0.00000
|
|
117 14D 0 -0.13372 0.00000 -0.02542 0.05562 0.00000
|
|
118 14D+1 0.00000 0.00050 0.00000 0.00000 0.00447
|
|
119 14D-1 0.00000 -0.01603 0.00000 0.00000 -0.00615
|
|
120 14D+2 -0.25466 0.00000 -0.04632 0.11478 0.00000
|
|
121 14D-2 -0.00179 0.00000 0.00925 -0.00282 0.00000
|
|
122 15F 0 0.00000 -0.12855 0.00000 0.00000 -0.01029
|
|
123 15F+1 -0.01693 0.00000 -0.00523 0.00054 0.00000
|
|
124 15F-1 0.25837 0.00000 0.07478 -0.15790 0.00000
|
|
125 15F+2 0.00000 -0.17303 0.00000 0.00000 -0.02347
|
|
126 15F-2 0.00000 -0.00478 0.00000 0.00000 0.00573
|
|
127 15F+3 -0.02880 0.00000 0.01207 -0.01775 0.00000
|
|
128 15F-3 0.38448 0.00000 0.09636 -0.22745 0.00000
|
|
129 16F 0 0.00000 0.01049 0.00000 0.00000 -0.00003
|
|
130 16F+1 0.00464 0.00000 0.00673 -0.00064 0.00000
|
|
131 16F-1 0.12618 0.00000 -0.03668 -0.00612 0.00000
|
|
132 16F+2 0.00000 0.01732 0.00000 0.00000 0.00764
|
|
133 16F-2 0.00000 0.00127 0.00000 0.00000 -0.00617
|
|
134 16F+3 -0.00132 0.00000 0.01084 0.01858 0.00000
|
|
135 16F-3 0.16017 0.00000 -0.04616 -0.01275 0.00000
|
|
136 17G 0 -0.06867 0.00000 -0.03988 0.04360 0.00000
|
|
137 17G+1 0.00000 0.00055 0.00000 0.00000 -0.00558
|
|
138 17G-1 0.00000 -0.04266 0.00000 0.00000 -0.00748
|
|
139 17G+2 -0.11298 0.00000 -0.05966 0.06109 0.00000
|
|
140 17G-2 -0.01315 0.00000 -0.00136 -0.00097 0.00000
|
|
141 17G+3 0.00000 0.00192 0.00000 0.00000 -0.00357
|
|
142 17G-3 0.00000 -0.04188 0.00000 0.00000 -0.00163
|
|
143 17G+4 -0.20306 0.00000 -0.08078 0.09076 0.00000
|
|
144 17G-4 -0.02265 0.00000 0.01031 0.01210 0.00000
|
|
141 142 143 144
|
|
V V V V
|
|
Eigenvalues -- 14.36719 16.51192 23.10491 43.06864
|
|
1 1 O 1S 0.00413 -0.01220 0.05410 2.18834
|
|
2 2S -0.00223 -0.09397 0.02851 3.11462
|
|
3 3S -0.03664 -2.46918 -0.36802 3.25309
|
|
4 4S 0.01485 8.46827 0.64875 -3.18595
|
|
5 5S 0.66335 4.02448 2.35878 -1.08930
|
|
6 6PX 0.02642 0.80746 0.02259 0.10471
|
|
7 6PY 0.15482 -0.19264 -0.13087 0.02378
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00027 -1.29198 -0.05844 -0.58610
|
|
10 7PY -0.08682 0.33894 0.49164 -0.07023
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX -0.47521 -6.64383 -0.32994 1.69661
|
|
13 8PY -1.62702 1.32081 -1.37456 0.21838
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX -0.05969 -1.26789 -0.36381 0.38877
|
|
16 9PY -0.18803 0.21161 -0.62643 -0.08649
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 -0.01764 0.60437 0.01702 -0.08942
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 -0.60055 -0.90948 0.03289 0.07561
|
|
22 10D-2 -1.13588 0.42558 -0.01313 -0.03860
|
|
23 11D 0 0.03462 -1.60606 -0.04845 0.13777
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.90782 2.48587 0.02091 -0.09969
|
|
27 11D-2 1.77927 -1.15162 0.01396 0.03890
|
|
28 12D 0 -0.10936 -1.04758 -0.42616 0.54140
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.21073 1.52812 -0.43644 -0.48403
|
|
32 12D-2 0.51975 -0.73298 0.07258 0.42473
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.02227 0.36957 0.01335 0.05279
|
|
35 13F-1 0.05661 -0.09086 -0.00523 -0.00009
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 -0.12981 -0.38559 -0.01380 -0.06619
|
|
39 13F-3 -0.27988 0.27739 0.01025 0.06521
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 0.05305 0.77474 0.02063 -0.25431
|
|
42 14F-1 0.28311 -0.14349 0.11003 -0.00666
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 -0.69571 -0.81819 -0.07086 0.30624
|
|
46 14F-3 -0.76484 0.65834 0.06315 -0.30580
|
|
47 15G 0 0.00644 0.24182 0.00664 -0.04222
|
|
48 15G+1 0.00000 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 0.00000 0.00000
|
|
50 15G+2 -0.11687 -0.30774 -0.00986 0.02972
|
|
51 15G-2 -0.23835 0.14732 -0.01056 -0.02144
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000 0.00000
|
|
54 15G+4 0.55903 0.30982 0.04777 -0.06530
|
|
55 15G-4 0.47751 -0.35618 0.02038 0.04827
|
|
56 2 H 1S -0.02357 1.29451 0.05943 -0.04239
|
|
57 2S -0.00200 -7.11047 -0.19154 1.48486
|
|
58 3S -0.41768 -5.82327 -0.82180 1.23187
|
|
59 4S -0.03043 -0.00498 -0.12493 -0.02240
|
|
60 5PX -0.06295 -0.33065 0.00670 0.16680
|
|
61 5PY -0.23920 0.07534 -0.01250 -0.04002
|
|
62 5PZ 0.00000 0.00000 0.00000 0.00000
|
|
63 6PX 0.36391 -5.19088 -0.17628 0.58998
|
|
64 6PY 1.77880 1.13984 0.18005 -0.12696
|
|
65 6PZ 0.00000 0.00000 0.00000 0.00000
|
|
66 7PX -0.09467 -2.28745 -0.29138 0.41217
|
|
67 7PY 0.49948 0.54064 0.14490 0.00851
|
|
68 7PZ 0.00000 0.00000 0.00000 0.00000
|
|
69 8D 0 -0.02590 0.68528 0.04217 -0.00693
|
|
70 8D+1 0.00000 0.00000 0.00000 0.00000
|
|
71 8D-1 0.00000 0.00000 0.00000 0.00000
|
|
72 8D+2 0.33758 -1.08639 0.00314 0.00417
|
|
73 8D-2 0.72395 0.50160 0.06506 -0.02089
|
|
74 9D 0 0.04277 0.75616 0.03474 0.05609
|
|
75 9D+1 0.00000 0.00000 0.00000 0.00000
|
|
76 9D-1 0.00000 0.00000 0.00000 0.00000
|
|
77 9D+2 0.53185 -1.16820 -0.07332 -0.04691
|
|
78 9D-2 1.16725 0.56219 0.10575 0.06211
|
|
79 10F 0 0.00000 0.00000 0.00000 0.00000
|
|
80 10F+1 -0.05923 0.33084 0.02892 0.15838
|
|
81 10F-1 -0.23675 -0.07756 -0.00213 -0.03133
|
|
82 10F+2 0.00000 0.00000 0.00000 0.00000
|
|
83 10F-2 0.00000 0.00000 0.00000 0.00000
|
|
84 10F+3 0.56614 -0.34592 -0.00225 -0.15295
|
|
85 10F-3 0.72621 0.27225 0.06939 0.10697
|
|
86 3 Cl 1S -0.00055 -0.00671 0.73644 -0.04197
|
|
87 2S -0.00936 -0.05312 4.26361 -0.20465
|
|
88 3S 0.00037 -0.05074 6.73174 -0.40277
|
|
89 4S 0.11949 0.11061 5.84458 -0.68285
|
|
90 5S -0.20755 -0.19424 -4.29126 0.58041
|
|
91 6S -0.12512 -0.04069 -0.17420 0.22360
|
|
92 7PX -0.00677 -0.00026 0.00155 0.00063
|
|
93 7PY 0.00467 0.00510 -0.03493 0.00675
|
|
94 7PZ 0.00000 0.00000 0.00000 0.00000
|
|
95 8PX -0.02891 -0.00456 0.00767 0.00293
|
|
96 8PY 0.02554 0.03584 -0.11281 -0.00783
|
|
97 8PZ 0.00000 0.00000 0.00000 0.00000
|
|
98 9PX 0.09651 0.00943 -0.02188 -0.01608
|
|
99 9PY -0.02117 0.01179 0.67338 -0.21926
|
|
100 9PZ 0.00000 0.00000 0.00000 0.00000
|
|
101 10PX -0.10571 -0.02083 0.04755 0.04559
|
|
102 10PY -0.19636 -0.16219 -1.96858 0.69380
|
|
103 10PZ 0.00000 0.00000 0.00000 0.00000
|
|
104 11PX -0.02965 0.03253 -0.00397 -0.03447
|
|
105 11PY -0.03136 0.01311 -0.10594 0.00090
|
|
106 11PZ 0.00000 0.00000 0.00000 0.00000
|
|
107 12D 0 0.00892 -0.02116 0.38841 -0.17697
|
|
108 12D+1 0.00000 0.00000 0.00000 0.00000
|
|
109 12D-1 0.00000 0.00000 0.00000 0.00000
|
|
110 12D+2 0.09514 0.06348 0.72974 -0.26915
|
|
111 12D-2 -0.12630 -0.01290 0.02413 0.01855
|
|
112 13D 0 0.04383 0.07072 0.20772 -0.10727
|
|
113 13D+1 0.00000 0.00000 0.00000 0.00000
|
|
114 13D-1 0.00000 0.00000 0.00000 0.00000
|
|
115 13D+2 0.02135 0.04624 0.31559 -0.18206
|
|
116 13D-2 0.01729 -0.01145 0.00322 0.02844
|
|
117 14D 0 -0.01069 -0.03117 -0.10386 0.05846
|
|
118 14D+1 0.00000 0.00000 0.00000 0.00000
|
|
119 14D-1 0.00000 0.00000 0.00000 0.00000
|
|
120 14D+2 -0.00102 -0.02388 -0.16161 0.09740
|
|
121 14D-2 0.01029 -0.00197 -0.00197 -0.00977
|
|
122 15F 0 0.00000 0.00000 0.00000 0.00000
|
|
123 15F+1 0.04156 0.00662 0.00189 -0.01288
|
|
124 15F-1 -0.00108 0.02676 0.33309 -0.20204
|
|
125 15F+2 0.00000 0.00000 0.00000 0.00000
|
|
126 15F-2 0.00000 0.00000 0.00000 0.00000
|
|
127 15F+3 0.08752 -0.00253 -0.01454 -0.03678
|
|
128 15F-3 0.04020 0.04593 0.44495 -0.20544
|
|
129 16F 0 0.00000 0.00000 0.00000 0.00000
|
|
130 16F+1 -0.00981 -0.00145 -0.00137 0.00194
|
|
131 16F-1 0.01553 0.02358 -0.02284 0.00847
|
|
132 16F+2 0.00000 0.00000 0.00000 0.00000
|
|
133 16F-2 0.00000 0.00000 0.00000 0.00000
|
|
134 16F+3 -0.01212 0.00564 0.00403 -0.00107
|
|
135 16F-3 -0.01710 0.01558 -0.03965 -0.00155
|
|
136 17G 0 0.00302 -0.02090 -0.07795 0.05603
|
|
137 17G+1 0.00000 0.00000 0.00000 0.00000
|
|
138 17G-1 0.00000 0.00000 0.00000 0.00000
|
|
139 17G+2 0.00362 -0.02802 -0.11456 0.07961
|
|
140 17G-2 0.02957 -0.00997 0.00097 -0.00410
|
|
141 17G+3 0.00000 0.00000 0.00000 0.00000
|
|
142 17G-3 0.00000 0.00000 0.00000 0.00000
|
|
143 17G+4 0.02743 -0.02213 -0.14415 0.08185
|
|
144 17G-4 0.03805 -0.01269 -0.00261 -0.01558
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 O 1S 0.36011
|
|
2 2S -0.29130 0.25176
|
|
3 3S -0.02349 0.05287 0.07283
|
|
4 4S -0.07313 0.12791 0.14909 0.30884
|
|
5 5S -0.03390 0.06173 0.07472 0.15593 0.09064
|
|
6 6PX -0.00385 0.00628 0.00758 0.01778 0.02412
|
|
7 6PY -0.00326 0.00540 0.00749 0.01053 0.00600
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX -0.00490 0.00940 0.01298 0.03056 0.04327
|
|
10 7PY -0.00430 0.00845 0.01338 0.01862 0.01055
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX -0.00616 0.01185 0.01652 0.03813 0.05319
|
|
13 8PY -0.00477 0.00905 0.01487 0.01840 0.01138
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX -0.00555 0.01024 0.01361 0.02845 0.02871
|
|
16 9PY -0.00428 0.00773 0.01124 0.01742 0.01197
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|
|
141 17G+3 0.00000 0.00001 0.00000 0.00000 0.00007
|
|
142 17G-3 0.00000 0.00002 0.00000 0.00000 0.00013
|
|
143 17G+4 0.00001 0.00000 -0.00002 0.00048 0.00000
|
|
144 17G-4 0.00001 0.00000 0.00007 0.00009 0.00000
|
|
101 102 103 104 105
|
|
101 10PX 0.26295
|
|
102 10PY -0.00192 0.09012
|
|
103 10PZ 0.00000 0.00000 0.26443
|
|
104 11PX 0.12306 -0.00110 0.00000 0.05803
|
|
105 11PY -0.00385 0.02294 0.00000 -0.00189 0.00604
|
|
106 11PZ 0.00000 0.00000 0.12343 0.00000 0.00000
|
|
107 12D 0 0.00310 -0.00560 0.00000 0.00150 -0.00145
|
|
108 12D+1 0.00000 0.00000 -0.00248 0.00000 0.00000
|
|
109 12D-1 0.00000 0.00000 -0.00459 0.00000 0.00000
|
|
110 12D+2 0.00150 -0.00849 0.00000 0.00087 -0.00217
|
|
111 12D-2 -0.00099 -0.00197 0.00000 -0.00080 -0.00045
|
|
112 13D 0 -0.00005 -0.00587 0.00000 0.00002 -0.00140
|
|
113 13D+1 0.00000 0.00000 0.00007 0.00000 0.00000
|
|
114 13D-1 0.00000 0.00000 -0.00053 0.00000 0.00000
|
|
115 13D+2 -0.00016 -0.01038 0.00000 0.00001 -0.00250
|
|
116 13D-2 0.00063 -0.00062 0.00000 -0.00006 -0.00013
|
|
117 14D 0 0.00024 -0.00359 0.00000 0.00013 -0.00089
|
|
118 14D+1 0.00000 0.00000 -0.00036 0.00000 0.00000
|
|
119 14D-1 0.00000 0.00000 -0.00155 0.00000 0.00000
|
|
120 14D+2 -0.00013 -0.00605 0.00000 0.00000 -0.00149
|
|
121 14D-2 -0.00058 -0.00060 0.00000 -0.00045 -0.00013
|
|
122 15F 0 0.00000 0.00000 -0.00209 0.00000 0.00000
|
|
123 15F+1 -0.00120 0.00019 0.00000 -0.00052 0.00006
|
|
124 15F-1 0.00063 -0.00211 0.00000 0.00031 -0.00050
|
|
125 15F+2 0.00000 0.00000 -0.00179 0.00000 0.00000
|
|
126 15F-2 0.00000 0.00000 -0.00082 0.00000 0.00000
|
|
127 15F+3 -0.00267 0.00056 0.00000 -0.00111 0.00016
|
|
128 15F-3 -0.00004 -0.00214 0.00000 0.00004 -0.00050
|
|
129 16F 0 0.00000 0.00000 -0.00057 0.00000 0.00000
|
|
130 16F+1 -0.00026 0.00002 0.00000 -0.00010 0.00001
|
|
131 16F-1 -0.00006 -0.00146 0.00000 -0.00001 -0.00035
|
|
132 16F+2 0.00000 0.00000 -0.00079 0.00000 0.00000
|
|
133 16F-2 0.00000 0.00000 0.00007 0.00000 0.00000
|
|
134 16F+3 -0.00108 0.00012 0.00000 -0.00043 0.00004
|
|
135 16F-3 -0.00007 -0.00198 0.00000 -0.00001 -0.00047
|
|
136 17G 0 -0.00008 0.00034 0.00000 -0.00004 0.00008
|
|
137 17G+1 0.00000 0.00000 0.00006 0.00000 0.00000
|
|
138 17G-1 0.00000 0.00000 0.00005 0.00000 0.00000
|
|
139 17G+2 -0.00008 0.00048 0.00000 -0.00004 0.00011
|
|
140 17G-2 -0.00005 0.00006 0.00000 0.00000 0.00001
|
|
141 17G+3 0.00000 0.00000 0.00010 0.00000 0.00000
|
|
142 17G-3 0.00000 0.00000 0.00020 0.00000 0.00000
|
|
143 17G+4 -0.00004 0.00053 0.00000 -0.00004 0.00012
|
|
144 17G-4 0.00013 0.00010 0.00000 0.00011 0.00002
|
|
106 107 108 109 110
|
|
106 11PZ 0.05845
|
|
107 12D 0 0.00000 0.00039
|
|
108 12D+1 -0.00110 0.00000 0.00003
|
|
109 12D-1 -0.00281 0.00000 0.00000 0.00061
|
|
110 12D+2 0.00000 0.00057 0.00000 0.00000 0.00091
|
|
111 12D-2 0.00000 0.00008 0.00000 0.00000 0.00004
|
|
112 13D 0 0.00000 0.00037 0.00000 0.00000 0.00057
|
|
113 13D+1 0.00003 0.00000 0.00000 0.00000 0.00000
|
|
114 13D-1 -0.00091 0.00000 -0.00004 0.00054 0.00000
|
|
115 13D+2 0.00000 0.00066 0.00000 0.00000 0.00102
|
|
116 13D-2 0.00000 0.00001 0.00000 0.00000 -0.00007
|
|
117 14D 0 0.00000 0.00023 0.00000 0.00000 0.00035
|
|
118 14D+1 -0.00016 0.00000 0.00000 0.00000 0.00000
|
|
119 14D-1 -0.00106 0.00000 -0.00001 0.00030 0.00000
|
|
120 14D+2 0.00000 0.00039 0.00000 0.00000 0.00060
|
|
121 14D-2 0.00000 0.00001 0.00000 0.00000 -0.00001
|
|
122 15F 0 -0.00080 0.00000 0.00003 -0.00010 0.00000
|
|
123 15F+1 0.00000 -0.00002 0.00000 0.00000 -0.00001
|
|
124 15F-1 0.00000 0.00014 0.00000 0.00000 0.00021
|
|
125 15F+2 -0.00062 0.00000 0.00003 -0.00015 0.00000
|
|
126 15F-2 -0.00036 0.00000 0.00001 0.00000 0.00000
|
|
127 15F+3 0.00000 -0.00005 0.00000 0.00000 -0.00001
|
|
128 15F-3 0.00000 0.00014 0.00000 0.00000 0.00023
|
|
129 16F 0 -0.00018 0.00000 0.00001 -0.00005 0.00000
|
|
130 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
131 16F-1 0.00000 0.00009 0.00000 0.00000 0.00014
|
|
132 16F+2 -0.00026 0.00000 0.00001 -0.00007 0.00000
|
|
133 16F-2 0.00003 0.00000 0.00000 0.00000 0.00000
|
|
134 16F+3 0.00000 -0.00001 0.00000 0.00000 0.00001
|
|
135 16F-3 0.00000 0.00013 0.00000 0.00000 0.00019
|
|
136 17G 0 0.00000 -0.00002 0.00000 0.00000 -0.00003
|
|
137 17G+1 0.00003 0.00000 0.00000 0.00000 0.00000
|
|
138 17G-1 0.00010 0.00000 0.00000 -0.00006 0.00000
|
|
139 17G+2 0.00000 -0.00003 0.00000 0.00000 -0.00005
|
|
140 17G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
141 17G+3 0.00004 0.00000 0.00000 0.00000 0.00000
|
|
142 17G-3 0.00016 0.00000 0.00000 -0.00006 0.00000
|
|
143 17G+4 0.00000 -0.00004 0.00000 0.00000 -0.00006
|
|
144 17G-4 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
111 112 113 114 115
|
|
111 12D-2 0.00032
|
|
112 13D 0 0.00011 0.00044
|
|
113 13D+1 0.00000 0.00000 0.00000
|
|
114 13D-1 0.00000 0.00000 0.00000 0.00053
|
|
115 13D+2 0.00018 0.00077 0.00000 0.00000 0.00135
|
|
116 13D-2 0.00029 0.00002 0.00000 0.00000 0.00001
|
|
117 14D 0 0.00007 0.00025 0.00000 0.00000 0.00044
|
|
118 14D+1 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
119 14D-1 0.00000 0.00000 0.00000 0.00027 0.00000
|
|
120 14D+2 0.00010 0.00043 0.00000 0.00000 0.00075
|
|
121 14D-2 0.00016 0.00003 0.00000 0.00000 0.00004
|
|
122 15F 0 0.00000 0.00000 0.00000 -0.00014 0.00000
|
|
123 15F+1 -0.00003 -0.00001 0.00000 0.00000 -0.00002
|
|
124 15F-1 0.00004 0.00016 0.00000 0.00000 0.00029
|
|
125 15F+2 0.00000 0.00000 0.00000 -0.00017 0.00000
|
|
126 15F-2 0.00000 0.00000 0.00000 -0.00002 0.00000
|
|
127 15F+3 -0.00011 -0.00003 0.00000 0.00000 -0.00004
|
|
128 15F-3 0.00000 0.00017 0.00000 0.00000 0.00030
|
|
129 16F 0 0.00000 0.00000 0.00000 -0.00006 0.00000
|
|
130 16F+1 -0.00001 0.00000 0.00000 0.00000 0.00000
|
|
131 16F-1 0.00003 0.00011 0.00000 0.00000 0.00019
|
|
132 16F+2 0.00000 0.00000 0.00000 -0.00008 0.00000
|
|
133 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
134 16F+3 -0.00006 0.00000 0.00000 0.00000 0.00000
|
|
135 16F-3 0.00003 0.00015 0.00000 0.00000 0.00026
|
|
136 17G 0 -0.00001 -0.00003 0.00000 0.00000 -0.00005
|
|
137 17G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
138 17G-1 0.00000 0.00000 0.00000 -0.00006 0.00000
|
|
139 17G+2 -0.00001 -0.00004 0.00000 0.00000 -0.00007
|
|
140 17G-2 -0.00002 0.00000 0.00000 0.00000 0.00000
|
|
141 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
142 17G-3 0.00000 0.00000 0.00000 -0.00005 0.00000
|
|
143 17G+4 0.00000 -0.00005 0.00000 0.00000 -0.00008
|
|
144 17G-4 -0.00004 0.00000 0.00000 0.00000 0.00000
|
|
116 117 118 119 120
|
|
116 13D-2 0.00030
|
|
117 14D 0 0.00002 0.00015
|
|
118 14D+1 0.00000 0.00000 0.00000
|
|
119 14D-1 0.00000 0.00000 0.00000 0.00015
|
|
120 14D+2 0.00000 0.00026 0.00000 0.00000 0.00044
|
|
121 14D-2 0.00015 0.00002 0.00000 0.00000 0.00002
|
|
122 15F 0 0.00000 0.00000 0.00001 -0.00006 0.00000
|
|
123 15F+1 -0.00004 -0.00001 0.00000 0.00000 -0.00001
|
|
124 15F-1 0.00001 0.00009 0.00000 0.00000 0.00015
|
|
125 15F+2 0.00000 0.00000 0.00001 -0.00008 0.00000
|
|
126 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
127 15F+3 -0.00012 -0.00002 0.00000 0.00000 -0.00002
|
|
128 15F-3 -0.00003 0.00010 0.00000 0.00000 0.00017
|
|
129 16F 0 0.00000 0.00000 0.00000 -0.00003 0.00000
|
|
130 16F+1 -0.00002 0.00000 0.00000 0.00000 0.00000
|
|
131 16F-1 0.00000 0.00006 0.00000 0.00000 0.00011
|
|
132 16F+2 0.00000 0.00000 0.00000 -0.00004 0.00000
|
|
133 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
134 16F+3 -0.00006 0.00000 0.00000 0.00000 0.00000
|
|
135 16F-3 0.00000 0.00009 0.00000 0.00000 0.00015
|
|
136 17G 0 0.00000 -0.00002 0.00000 0.00000 -0.00003
|
|
137 17G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
138 17G-1 0.00000 0.00000 0.00000 -0.00003 0.00000
|
|
139 17G+2 0.00000 -0.00002 0.00000 0.00000 -0.00004
|
|
140 17G-2 -0.00002 0.00000 0.00000 0.00000 0.00000
|
|
141 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
142 17G-3 0.00000 0.00000 0.00000 -0.00003 0.00000
|
|
143 17G+4 0.00001 -0.00002 0.00000 0.00000 -0.00004
|
|
144 17G-4 -0.00004 0.00000 0.00000 0.00000 0.00000
|
|
121 122 123 124 125
|
|
121 14D-2 0.00008
|
|
122 15F 0 0.00000 0.00005
|
|
123 15F+1 -0.00002 0.00000 0.00001
|
|
124 15F-1 0.00001 0.00000 -0.00001 0.00006
|
|
125 15F+2 0.00000 0.00006 0.00000 0.00000 0.00007
|
|
126 15F-2 0.00000 0.00001 0.00000 0.00000 0.00001
|
|
127 15F+3 -0.00006 0.00000 0.00003 -0.00002 0.00000
|
|
128 15F-3 -0.00001 0.00000 0.00000 0.00006 0.00000
|
|
129 16F 0 0.00000 0.00002 0.00000 0.00000 0.00003
|
|
130 16F+1 -0.00001 0.00000 0.00000 0.00000 0.00000
|
|
131 16F-1 0.00001 0.00000 0.00000 0.00004 0.00000
|
|
132 16F+2 0.00000 0.00003 0.00000 0.00000 0.00003
|
|
133 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
134 16F+3 -0.00003 0.00000 0.00001 0.00000 0.00000
|
|
135 16F-3 0.00001 0.00000 0.00000 0.00006 0.00000
|
|
136 17G 0 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
137 17G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
138 17G-1 0.00000 0.00002 0.00000 0.00000 0.00002
|
|
139 17G+2 0.00000 0.00000 0.00000 -0.00002 0.00000
|
|
140 17G-2 -0.00001 0.00000 0.00000 0.00000 0.00000
|
|
141 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
142 17G-3 0.00000 0.00001 0.00000 0.00000 0.00002
|
|
143 17G+4 0.00000 0.00000 0.00000 -0.00002 0.00000
|
|
144 17G-4 -0.00002 0.00000 0.00000 0.00000 0.00000
|
|
126 127 128 129 130
|
|
126 15F-2 0.00000
|
|
127 15F+3 0.00000 0.00008
|
|
128 15F-3 0.00000 0.00000 0.00007
|
|
129 16F 0 0.00000 0.00000 0.00000 0.00001
|
|
130 16F+1 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
131 16F-1 0.00000 -0.00001 0.00004 0.00000 0.00000
|
|
132 16F+2 0.00001 0.00000 0.00000 0.00001 0.00000
|
|
133 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
134 16F+3 0.00000 0.00003 0.00001 0.00000 0.00000
|
|
135 16F-3 0.00000 -0.00001 0.00006 0.00000 0.00000
|
|
136 17G 0 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
137 17G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
138 17G-1 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
139 17G+2 0.00000 0.00000 -0.00002 0.00000 0.00000
|
|
140 17G-2 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
141 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
142 17G-3 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
143 17G+4 0.00000 0.00000 -0.00002 0.00000 0.00000
|
|
144 17G-4 0.00000 0.00002 0.00000 0.00000 0.00000
|
|
131 132 133 134 135
|
|
131 16F-1 0.00003
|
|
132 16F+2 0.00000 0.00002
|
|
133 16F-2 0.00000 0.00000 0.00000
|
|
134 16F+3 0.00000 0.00000 0.00000 0.00002
|
|
135 16F-3 0.00004 0.00000 0.00000 0.00000 0.00005
|
|
136 17G 0 -0.00001 0.00000 0.00000 0.00000 -0.00001
|
|
137 17G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
138 17G-1 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
139 17G+2 -0.00001 0.00000 0.00000 0.00000 -0.00001
|
|
140 17G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
141 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
142 17G-3 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
143 17G+4 -0.00001 0.00000 0.00000 0.00000 -0.00002
|
|
144 17G-4 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
136 137 138 139 140
|
|
136 17G 0 0.00000
|
|
137 17G+1 0.00000 0.00000
|
|
138 17G-1 0.00000 0.00000 0.00001
|
|
139 17G+2 0.00000 0.00000 0.00000 0.00000
|
|
140 17G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
141 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
142 17G-3 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
143 17G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
144 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
141 142 143 144
|
|
141 17G+3 0.00000
|
|
142 17G-3 0.00000 0.00001
|
|
143 17G+4 0.00000 0.00000 0.00001
|
|
144 17G-4 0.00000 0.00000 0.00000 0.00001
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 O 1S 0.36011
|
|
2 2S -0.29130 0.25176
|
|
3 3S -0.02349 0.05287 0.07283
|
|
4 4S -0.07313 0.12791 0.14909 0.30884
|
|
5 5S -0.03390 0.06173 0.07472 0.15593 0.09064
|
|
6 6PX -0.00385 0.00628 0.00758 0.01778 0.02412
|
|
7 6PY -0.00326 0.00540 0.00749 0.01053 0.00600
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX -0.00490 0.00940 0.01298 0.03056 0.04327
|
|
10 7PY -0.00430 0.00845 0.01338 0.01862 0.01055
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX -0.00616 0.01185 0.01652 0.03813 0.05319
|
|
13 8PY -0.00477 0.00905 0.01487 0.01840 0.01138
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX -0.00555 0.01024 0.01361 0.02845 0.02871
|
|
16 9PY -0.00428 0.00773 0.01124 0.01742 0.01197
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 -0.00011 0.00016 0.00016 0.00034 0.00038
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 -0.00010 0.00018 0.00024 0.00035 -0.00013
|
|
22 10D-2 0.00004 -0.00009 -0.00014 -0.00024 -0.00014
|
|
23 11D 0 0.00056 -0.00075 -0.00055 -0.00132 0.00017
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 -0.00003 0.00011 0.00029 -0.00011 -0.00122
|
|
27 11D-2 0.00041 -0.00071 -0.00087 -0.00164 -0.00098
|
|
28 12D 0 0.00009 -0.00008 0.00022 -0.00010 0.00110
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 -0.00004 -0.00009 -0.00001 -0.00118 -0.00165
|
|
32 12D-2 0.00068 -0.00109 -0.00132 -0.00253 -0.00250
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 -0.00002 0.00004 0.00005 0.00008 -0.00010
|
|
35 13F-1 0.00003 -0.00005 -0.00007 -0.00011 -0.00004
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00002 -0.00006 -0.00008 -0.00017 -0.00001
|
|
39 13F-3 0.00000 0.00002 0.00004 0.00008 -0.00005
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 -0.00007 0.00009 0.00004 0.00005 -0.00039
|
|
42 14F-1 -0.00013 0.00024 0.00020 0.00070 0.00027
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00021 -0.00032 -0.00034 -0.00076 -0.00068
|
|
46 14F-3 -0.00035 0.00056 0.00054 0.00135 0.00057
|
|
47 15G 0 -0.00003 0.00005 0.00004 0.00011 0.00002
|
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 15G+2 -0.00002 0.00003 0.00003 0.00009 0.00006
|
|
51 15G-2 -0.00001 0.00002 0.00002 0.00004 0.00004
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 15G+4 -0.00004 0.00008 0.00008 0.00020 0.00009
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135 16F-3 -0.00007 -0.00198 0.00000 -0.00001 -0.00047
|
|
136 17G 0 -0.00008 0.00034 0.00000 -0.00004 0.00008
|
|
137 17G+1 0.00000 0.00000 0.00006 0.00000 0.00000
|
|
138 17G-1 0.00000 0.00000 0.00005 0.00000 0.00000
|
|
139 17G+2 -0.00008 0.00048 0.00000 -0.00004 0.00011
|
|
140 17G-2 -0.00005 0.00006 0.00000 0.00000 0.00001
|
|
141 17G+3 0.00000 0.00000 0.00010 0.00000 0.00000
|
|
142 17G-3 0.00000 0.00000 0.00020 0.00000 0.00000
|
|
143 17G+4 -0.00004 0.00053 0.00000 -0.00004 0.00012
|
|
144 17G-4 0.00013 0.00010 0.00000 0.00011 0.00002
|
|
106 107 108 109 110
|
|
106 11PZ 0.05845
|
|
107 12D 0 0.00000 0.00039
|
|
108 12D+1 -0.00110 0.00000 0.00003
|
|
109 12D-1 -0.00281 0.00000 0.00000 0.00061
|
|
110 12D+2 0.00000 0.00057 0.00000 0.00000 0.00091
|
|
111 12D-2 0.00000 0.00008 0.00000 0.00000 0.00004
|
|
112 13D 0 0.00000 0.00037 0.00000 0.00000 0.00057
|
|
113 13D+1 0.00003 0.00000 0.00000 0.00000 0.00000
|
|
114 13D-1 -0.00091 0.00000 -0.00004 0.00054 0.00000
|
|
115 13D+2 0.00000 0.00066 0.00000 0.00000 0.00102
|
|
116 13D-2 0.00000 0.00001 0.00000 0.00000 -0.00007
|
|
117 14D 0 0.00000 0.00023 0.00000 0.00000 0.00035
|
|
118 14D+1 -0.00016 0.00000 0.00000 0.00000 0.00000
|
|
119 14D-1 -0.00106 0.00000 -0.00001 0.00030 0.00000
|
|
120 14D+2 0.00000 0.00039 0.00000 0.00000 0.00060
|
|
121 14D-2 0.00000 0.00001 0.00000 0.00000 -0.00001
|
|
122 15F 0 -0.00080 0.00000 0.00003 -0.00010 0.00000
|
|
123 15F+1 0.00000 -0.00002 0.00000 0.00000 -0.00001
|
|
124 15F-1 0.00000 0.00014 0.00000 0.00000 0.00021
|
|
125 15F+2 -0.00062 0.00000 0.00003 -0.00015 0.00000
|
|
126 15F-2 -0.00036 0.00000 0.00001 0.00000 0.00000
|
|
127 15F+3 0.00000 -0.00005 0.00000 0.00000 -0.00001
|
|
128 15F-3 0.00000 0.00014 0.00000 0.00000 0.00023
|
|
129 16F 0 -0.00018 0.00000 0.00001 -0.00005 0.00000
|
|
130 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
131 16F-1 0.00000 0.00009 0.00000 0.00000 0.00014
|
|
132 16F+2 -0.00026 0.00000 0.00001 -0.00007 0.00000
|
|
133 16F-2 0.00003 0.00000 0.00000 0.00000 0.00000
|
|
134 16F+3 0.00000 -0.00001 0.00000 0.00000 0.00001
|
|
135 16F-3 0.00000 0.00013 0.00000 0.00000 0.00019
|
|
136 17G 0 0.00000 -0.00002 0.00000 0.00000 -0.00003
|
|
137 17G+1 0.00003 0.00000 0.00000 0.00000 0.00000
|
|
138 17G-1 0.00010 0.00000 0.00000 -0.00006 0.00000
|
|
139 17G+2 0.00000 -0.00003 0.00000 0.00000 -0.00005
|
|
140 17G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
141 17G+3 0.00004 0.00000 0.00000 0.00000 0.00000
|
|
142 17G-3 0.00016 0.00000 0.00000 -0.00006 0.00000
|
|
143 17G+4 0.00000 -0.00004 0.00000 0.00000 -0.00006
|
|
144 17G-4 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
111 112 113 114 115
|
|
111 12D-2 0.00032
|
|
112 13D 0 0.00011 0.00044
|
|
113 13D+1 0.00000 0.00000 0.00000
|
|
114 13D-1 0.00000 0.00000 0.00000 0.00053
|
|
115 13D+2 0.00018 0.00077 0.00000 0.00000 0.00135
|
|
116 13D-2 0.00029 0.00002 0.00000 0.00000 0.00001
|
|
117 14D 0 0.00007 0.00025 0.00000 0.00000 0.00044
|
|
118 14D+1 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
119 14D-1 0.00000 0.00000 0.00000 0.00027 0.00000
|
|
120 14D+2 0.00010 0.00043 0.00000 0.00000 0.00075
|
|
121 14D-2 0.00016 0.00003 0.00000 0.00000 0.00004
|
|
122 15F 0 0.00000 0.00000 0.00000 -0.00014 0.00000
|
|
123 15F+1 -0.00003 -0.00001 0.00000 0.00000 -0.00002
|
|
124 15F-1 0.00004 0.00016 0.00000 0.00000 0.00029
|
|
125 15F+2 0.00000 0.00000 0.00000 -0.00017 0.00000
|
|
126 15F-2 0.00000 0.00000 0.00000 -0.00002 0.00000
|
|
127 15F+3 -0.00011 -0.00003 0.00000 0.00000 -0.00004
|
|
128 15F-3 0.00000 0.00017 0.00000 0.00000 0.00030
|
|
129 16F 0 0.00000 0.00000 0.00000 -0.00006 0.00000
|
|
130 16F+1 -0.00001 0.00000 0.00000 0.00000 0.00000
|
|
131 16F-1 0.00003 0.00011 0.00000 0.00000 0.00019
|
|
132 16F+2 0.00000 0.00000 0.00000 -0.00008 0.00000
|
|
133 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
134 16F+3 -0.00006 0.00000 0.00000 0.00000 0.00000
|
|
135 16F-3 0.00003 0.00015 0.00000 0.00000 0.00026
|
|
136 17G 0 -0.00001 -0.00003 0.00000 0.00000 -0.00005
|
|
137 17G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
138 17G-1 0.00000 0.00000 0.00000 -0.00006 0.00000
|
|
139 17G+2 -0.00001 -0.00004 0.00000 0.00000 -0.00007
|
|
140 17G-2 -0.00002 0.00000 0.00000 0.00000 0.00000
|
|
141 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
142 17G-3 0.00000 0.00000 0.00000 -0.00005 0.00000
|
|
143 17G+4 0.00000 -0.00005 0.00000 0.00000 -0.00008
|
|
144 17G-4 -0.00004 0.00000 0.00000 0.00000 0.00000
|
|
116 117 118 119 120
|
|
116 13D-2 0.00030
|
|
117 14D 0 0.00002 0.00015
|
|
118 14D+1 0.00000 0.00000 0.00000
|
|
119 14D-1 0.00000 0.00000 0.00000 0.00015
|
|
120 14D+2 0.00000 0.00026 0.00000 0.00000 0.00044
|
|
121 14D-2 0.00015 0.00002 0.00000 0.00000 0.00002
|
|
122 15F 0 0.00000 0.00000 0.00001 -0.00006 0.00000
|
|
123 15F+1 -0.00004 -0.00001 0.00000 0.00000 -0.00001
|
|
124 15F-1 0.00001 0.00009 0.00000 0.00000 0.00015
|
|
125 15F+2 0.00000 0.00000 0.00001 -0.00008 0.00000
|
|
126 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
127 15F+3 -0.00012 -0.00002 0.00000 0.00000 -0.00002
|
|
128 15F-3 -0.00003 0.00010 0.00000 0.00000 0.00017
|
|
129 16F 0 0.00000 0.00000 0.00000 -0.00003 0.00000
|
|
130 16F+1 -0.00002 0.00000 0.00000 0.00000 0.00000
|
|
131 16F-1 0.00000 0.00006 0.00000 0.00000 0.00011
|
|
132 16F+2 0.00000 0.00000 0.00000 -0.00004 0.00000
|
|
133 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
134 16F+3 -0.00006 0.00000 0.00000 0.00000 0.00000
|
|
135 16F-3 0.00000 0.00009 0.00000 0.00000 0.00015
|
|
136 17G 0 0.00000 -0.00002 0.00000 0.00000 -0.00003
|
|
137 17G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
138 17G-1 0.00000 0.00000 0.00000 -0.00003 0.00000
|
|
139 17G+2 0.00000 -0.00002 0.00000 0.00000 -0.00004
|
|
140 17G-2 -0.00002 0.00000 0.00000 0.00000 0.00000
|
|
141 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
142 17G-3 0.00000 0.00000 0.00000 -0.00003 0.00000
|
|
143 17G+4 0.00001 -0.00002 0.00000 0.00000 -0.00004
|
|
144 17G-4 -0.00004 0.00000 0.00000 0.00000 0.00000
|
|
121 122 123 124 125
|
|
121 14D-2 0.00008
|
|
122 15F 0 0.00000 0.00005
|
|
123 15F+1 -0.00002 0.00000 0.00001
|
|
124 15F-1 0.00001 0.00000 -0.00001 0.00006
|
|
125 15F+2 0.00000 0.00006 0.00000 0.00000 0.00007
|
|
126 15F-2 0.00000 0.00001 0.00000 0.00000 0.00001
|
|
127 15F+3 -0.00006 0.00000 0.00003 -0.00002 0.00000
|
|
128 15F-3 -0.00001 0.00000 0.00000 0.00006 0.00000
|
|
129 16F 0 0.00000 0.00002 0.00000 0.00000 0.00003
|
|
130 16F+1 -0.00001 0.00000 0.00000 0.00000 0.00000
|
|
131 16F-1 0.00001 0.00000 0.00000 0.00004 0.00000
|
|
132 16F+2 0.00000 0.00003 0.00000 0.00000 0.00003
|
|
133 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
134 16F+3 -0.00003 0.00000 0.00001 0.00000 0.00000
|
|
135 16F-3 0.00001 0.00000 0.00000 0.00006 0.00000
|
|
136 17G 0 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
137 17G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
138 17G-1 0.00000 0.00002 0.00000 0.00000 0.00002
|
|
139 17G+2 0.00000 0.00000 0.00000 -0.00002 0.00000
|
|
140 17G-2 -0.00001 0.00000 0.00000 0.00000 0.00000
|
|
141 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
142 17G-3 0.00000 0.00001 0.00000 0.00000 0.00002
|
|
143 17G+4 0.00000 0.00000 0.00000 -0.00002 0.00000
|
|
144 17G-4 -0.00002 0.00000 0.00000 0.00000 0.00000
|
|
126 127 128 129 130
|
|
126 15F-2 0.00000
|
|
127 15F+3 0.00000 0.00008
|
|
128 15F-3 0.00000 0.00000 0.00007
|
|
129 16F 0 0.00000 0.00000 0.00000 0.00001
|
|
130 16F+1 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
131 16F-1 0.00000 -0.00001 0.00004 0.00000 0.00000
|
|
132 16F+2 0.00001 0.00000 0.00000 0.00001 0.00000
|
|
133 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
134 16F+3 0.00000 0.00003 0.00001 0.00000 0.00000
|
|
135 16F-3 0.00000 -0.00001 0.00006 0.00000 0.00000
|
|
136 17G 0 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
137 17G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
138 17G-1 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
139 17G+2 0.00000 0.00000 -0.00002 0.00000 0.00000
|
|
140 17G-2 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
141 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
142 17G-3 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
143 17G+4 0.00000 0.00000 -0.00002 0.00000 0.00000
|
|
144 17G-4 0.00000 0.00002 0.00000 0.00000 0.00000
|
|
131 132 133 134 135
|
|
131 16F-1 0.00003
|
|
132 16F+2 0.00000 0.00002
|
|
133 16F-2 0.00000 0.00000 0.00000
|
|
134 16F+3 0.00000 0.00000 0.00000 0.00002
|
|
135 16F-3 0.00004 0.00000 0.00000 0.00000 0.00005
|
|
136 17G 0 -0.00001 0.00000 0.00000 0.00000 -0.00001
|
|
137 17G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
138 17G-1 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
139 17G+2 -0.00001 0.00000 0.00000 0.00000 -0.00001
|
|
140 17G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
141 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
142 17G-3 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
143 17G+4 -0.00001 0.00000 0.00000 0.00000 -0.00002
|
|
144 17G-4 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
136 137 138 139 140
|
|
136 17G 0 0.00000
|
|
137 17G+1 0.00000 0.00000
|
|
138 17G-1 0.00000 0.00000 0.00001
|
|
139 17G+2 0.00000 0.00000 0.00000 0.00000
|
|
140 17G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
141 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
142 17G-3 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
143 17G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
144 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
141 142 143 144
|
|
141 17G+3 0.00000
|
|
142 17G-3 0.00000 0.00001
|
|
143 17G+4 0.00000 0.00000 0.00001
|
|
144 17G-4 0.00000 0.00000 0.00000 0.00001
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 O 1S 0.72023
|
|
2 2S 0.48800 0.50352
|
|
3 3S -0.01591 -0.06771 0.14565
|
|
4 4S -0.02625 -0.09646 0.25364 0.61768
|
|
5 5S -0.00599 -0.02407 0.08098 0.26160 0.18128
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 2 H 1S 0.00000 -0.00001 0.00038 0.00248 -0.00053
|
|
57 2S -0.00022 -0.00097 0.00436 0.01474 -0.00493
|
|
58 3S -0.00004 -0.00019 0.00067 -0.00378 -0.03200
|
|
59 4S 0.00001 0.00003 -0.00001 -0.00123 -0.00422
|
|
60 5PX 0.00000 -0.00003 0.00028 0.00087 0.00009
|
|
61 5PY 0.00000 0.00000 0.00001 0.00002 -0.00001
|
|
62 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 6PX -0.00009 -0.00044 0.00169 0.00378 0.00028
|
|
64 6PY 0.00000 0.00000 -0.00002 -0.00003 -0.00010
|
|
65 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 7PX -0.00009 -0.00041 0.00155 0.00277 -0.00103
|
|
67 7PY 0.00001 0.00004 -0.00016 -0.00040 -0.00039
|
|
68 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 8D 0 0.00000 -0.00001 0.00004 0.00006 0.00000
|
|
70 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 8D+2 0.00000 -0.00002 0.00009 0.00014 0.00001
|
|
73 8D-2 0.00000 0.00000 0.00001 0.00002 0.00000
|
|
74 9D 0 0.00001 0.00001 0.00001 -0.00005 -0.00005
|
|
75 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 9D+2 -0.00002 -0.00011 0.00035 0.00045 0.00003
|
|
78 9D-2 0.00000 0.00002 -0.00004 -0.00008 -0.00004
|
|
79 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 10F+1 0.00000 -0.00001 0.00003 0.00002 0.00000
|
|
81 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 10F+3 0.00000 -0.00002 0.00004 0.00003 0.00000
|
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 3 Cl 1S 0.00000 0.00000 0.00000 0.00000 -0.00005
|
|
87 2S 0.00000 0.00000 0.00000 0.00002 0.00047
|
|
88 3S 0.00000 0.00000 0.00000 0.00013 0.00228
|
|
89 4S 0.00000 0.00000 -0.00005 -0.00058 -0.00360
|
|
90 5S 0.00003 0.00015 -0.00097 -0.00403 -0.01659
|
|
91 6S 0.00010 0.00043 -0.00165 -0.00724 -0.01344
|
|
92 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 7PY 0.00000 0.00000 0.00000 -0.00008 -0.00019
|
|
94 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 8PY 0.00000 0.00000 0.00000 -0.00002 0.00001
|
|
97 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 9PY -0.00001 -0.00003 0.00019 0.00323 0.00354
|
|
100 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
101 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
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143 17G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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144 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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110 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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113 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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115 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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126 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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144 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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106 107 108 109 110
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106 11PZ 0.11690
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108 12D+1 0.00000 0.00000 0.00005
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109 12D-1 0.00000 0.00000 0.00000 0.00122
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110 12D+2 0.00000 0.00000 0.00000 0.00000 0.00181
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112 13D 0 0.00000 0.00053 0.00000 0.00000 0.00000
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113 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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114 13D-1 0.00000 0.00000 0.00000 0.00076 0.00000
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115 13D+2 0.00000 0.00000 0.00000 0.00000 0.00144
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116 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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117 14D 0 0.00000 0.00013 0.00000 0.00000 0.00000
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118 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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119 14D-1 0.00000 0.00000 0.00000 0.00017 0.00000
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120 14D+2 0.00000 0.00000 0.00000 0.00000 0.00034
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121 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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122 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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123 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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124 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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125 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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126 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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127 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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128 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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129 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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130 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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131 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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132 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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133 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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134 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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135 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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136 17G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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137 17G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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138 17G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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139 17G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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140 17G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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141 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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142 17G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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143 17G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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144 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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111 112 113 114 115
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111 12D-2 0.00065
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112 13D 0 0.00000 0.00088
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113 13D+1 0.00000 0.00000 0.00000
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114 13D-1 0.00000 0.00000 0.00000 0.00107
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115 13D+2 0.00000 0.00000 0.00000 0.00000 0.00270
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116 13D-2 0.00041 0.00000 0.00000 0.00000 0.00000
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117 14D 0 0.00000 0.00036 0.00000 0.00000 0.00000
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118 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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119 14D-1 0.00000 0.00000 0.00000 0.00039 0.00000
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120 14D+2 0.00000 0.00000 0.00000 0.00000 0.00106
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121 14D-2 0.00009 0.00000 0.00000 0.00000 0.00000
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122 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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123 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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124 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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125 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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126 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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127 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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128 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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129 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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130 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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131 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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132 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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133 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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134 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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135 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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136 17G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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137 17G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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138 17G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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139 17G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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140 17G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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141 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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142 17G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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143 17G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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144 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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116 117 118 119 120
|
|
116 13D-2 0.00060
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117 14D 0 0.00000 0.00030
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118 14D+1 0.00000 0.00000 0.00000
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119 14D-1 0.00000 0.00000 0.00000 0.00030
|
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120 14D+2 0.00000 0.00000 0.00000 0.00000 0.00087
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121 14D-2 0.00021 0.00000 0.00000 0.00000 0.00000
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122 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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123 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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124 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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125 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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126 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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127 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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128 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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129 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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130 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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131 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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132 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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133 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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134 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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135 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
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136 17G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
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137 17G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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138 17G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
139 17G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
140 17G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
141 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
142 17G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
143 17G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
144 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
121 122 123 124 125
|
|
121 14D-2 0.00017
|
|
122 15F 0 0.00000 0.00011
|
|
123 15F+1 0.00000 0.00000 0.00002
|
|
124 15F-1 0.00000 0.00000 0.00000 0.00013
|
|
125 15F+2 0.00000 0.00000 0.00000 0.00000 0.00014
|
|
126 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
127 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
128 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
129 16F 0 0.00000 0.00003 0.00000 0.00000 0.00000
|
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130 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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131 16F-1 0.00000 0.00000 0.00000 0.00005 0.00000
|
|
132 16F+2 0.00000 0.00000 0.00000 0.00000 0.00004
|
|
133 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
134 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
135 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
136 17G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
137 17G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
138 17G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
139 17G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
140 17G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
141 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
142 17G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
143 17G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
144 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
126 127 128 129 130
|
|
126 15F-2 0.00001
|
|
127 15F+3 0.00000 0.00015
|
|
128 15F-3 0.00000 0.00000 0.00015
|
|
129 16F 0 0.00000 0.00000 0.00000 0.00002
|
|
130 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
131 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
132 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
133 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
134 16F+3 0.00000 0.00004 0.00000 0.00000 0.00000
|
|
135 16F-3 0.00000 0.00000 0.00007 0.00000 0.00000
|
|
136 17G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
137 17G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
138 17G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
139 17G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
140 17G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
141 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
142 17G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
143 17G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
144 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
131 132 133 134 135
|
|
131 16F-1 0.00006
|
|
132 16F+2 0.00000 0.00003
|
|
133 16F-2 0.00000 0.00000 0.00000
|
|
134 16F+3 0.00000 0.00000 0.00000 0.00003
|
|
135 16F-3 0.00000 0.00000 0.00000 0.00000 0.00010
|
|
136 17G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
137 17G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
138 17G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
139 17G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
140 17G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
141 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
142 17G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
143 17G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
144 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
136 137 138 139 140
|
|
136 17G 0 0.00000
|
|
137 17G+1 0.00000 0.00000
|
|
138 17G-1 0.00000 0.00000 0.00001
|
|
139 17G+2 0.00000 0.00000 0.00000 0.00001
|
|
140 17G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
141 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
142 17G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
143 17G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
144 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
141 142 143 144
|
|
141 17G+3 0.00000
|
|
142 17G-3 0.00000 0.00001
|
|
143 17G+4 0.00000 0.00000 0.00001
|
|
144 17G-4 0.00000 0.00000 0.00000 0.00001
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 O 1S 1.15952 0.57976 0.57976 0.00000
|
|
2 2S 0.80087 0.40044 0.40044 0.00000
|
|
3 3S 0.40468 0.20234 0.20234 0.00000
|
|
4 4S 1.03589 0.51795 0.51795 0.00000
|
|
5 5S 0.43447 0.21723 0.21723 0.00000
|
|
6 6PX 0.14792 0.07396 0.07396 0.00000
|
|
7 6PY 0.10174 0.05087 0.05087 0.00000
|
|
8 6PZ 0.20044 0.10022 0.10022 0.00000
|
|
9 7PX 0.44555 0.22277 0.22277 0.00000
|
|
10 7PY 0.30862 0.15431 0.15431 0.00000
|
|
11 7PZ 0.57172 0.28586 0.28586 0.00000
|
|
12 8PX 0.63847 0.31924 0.31924 0.00000
|
|
13 8PY 0.53098 0.26549 0.26549 0.00000
|
|
14 8PZ 0.79781 0.39890 0.39890 0.00000
|
|
15 9PX 0.20644 0.10322 0.10322 0.00000
|
|
16 9PY 0.19805 0.09903 0.09903 0.00000
|
|
17 9PZ 0.34511 0.17256 0.17256 0.00000
|
|
18 10D 0 0.00009 0.00005 0.00005 0.00000
|
|
19 10D+1 0.00004 0.00002 0.00002 0.00000
|
|
20 10D-1 0.00003 0.00001 0.00001 0.00000
|
|
21 10D+2 0.00033 0.00017 0.00017 0.00000
|
|
22 10D-2 0.00006 0.00003 0.00003 0.00000
|
|
23 11D 0 0.00154 0.00077 0.00077 0.00000
|
|
24 11D+1 0.00037 0.00019 0.00019 0.00000
|
|
25 11D-1 0.00075 0.00038 0.00038 0.00000
|
|
26 11D+2 0.00508 0.00254 0.00254 0.00000
|
|
27 11D-2 0.00108 0.00054 0.00054 0.00000
|
|
28 12D 0 0.00544 0.00272 0.00272 0.00000
|
|
29 12D+1 0.00096 0.00048 0.00048 0.00000
|
|
30 12D-1 0.00367 0.00183 0.00183 0.00000
|
|
31 12D+2 0.01485 0.00743 0.00743 0.00000
|
|
32 12D-2 0.00373 0.00186 0.00186 0.00000
|
|
33 13F 0 0.00002 0.00001 0.00001 0.00000
|
|
34 13F+1 0.00005 0.00002 0.00002 0.00000
|
|
35 13F-1 0.00002 0.00001 0.00001 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00003 0.00001 0.00001 0.00000
|
|
39 13F-3 0.00003 0.00001 0.00001 0.00000
|
|
40 14F 0 0.00036 0.00018 0.00018 0.00000
|
|
41 14F+1 0.00046 0.00023 0.00023 0.00000
|
|
42 14F-1 0.00086 0.00043 0.00043 0.00000
|
|
43 14F+2 0.00030 0.00015 0.00015 0.00000
|
|
44 14F-2 0.00001 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00049 0.00024 0.00024 0.00000
|
|
46 14F-3 0.00083 0.00042 0.00042 0.00000
|
|
47 15G 0 0.00001 0.00001 0.00001 0.00000
|
|
48 15G+1 0.00000 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00001 0.00001 0.00001 0.00000
|
|
50 15G+2 0.00002 0.00001 0.00001 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00001 0.00001 0.00001 0.00000
|
|
54 15G+4 0.00003 0.00002 0.00002 0.00000
|
|
55 15G-4 0.00003 0.00002 0.00002 0.00000
|
|
56 2 H 1S 0.06410 0.03205 0.03205 0.00000
|
|
57 2S 0.28110 0.14055 0.14055 0.00000
|
|
58 3S 0.27031 0.13516 0.13516 0.00000
|
|
59 4S 0.01450 0.00725 0.00725 0.00000
|
|
60 5PX 0.00427 0.00214 0.00214 0.00000
|
|
61 5PY 0.00081 0.00041 0.00041 0.00000
|
|
62 5PZ 0.00108 0.00054 0.00054 0.00000
|
|
63 6PX 0.01591 0.00796 0.00796 0.00000
|
|
64 6PY 0.00520 0.00260 0.00260 0.00000
|
|
65 6PZ 0.00778 0.00389 0.00389 0.00000
|
|
66 7PX 0.00628 0.00314 0.00314 0.00000
|
|
67 7PY 0.01101 0.00550 0.00550 0.00000
|
|
68 7PZ 0.02825 0.01413 0.01413 0.00000
|
|
69 8D 0 0.00027 0.00014 0.00014 0.00000
|
|
70 8D+1 0.00050 0.00025 0.00025 0.00000
|
|
71 8D-1 0.00003 0.00002 0.00002 0.00000
|
|
72 8D+2 0.00074 0.00037 0.00037 0.00000
|
|
73 8D-2 0.00043 0.00022 0.00022 0.00000
|
|
74 9D 0 0.00001 0.00000 0.00000 0.00000
|
|
75 9D+1 0.00478 0.00239 0.00239 0.00000
|
|
76 9D-1 0.00031 0.00015 0.00015 0.00000
|
|
77 9D+2 0.00237 0.00118 0.00118 0.00000
|
|
78 9D-2 0.00039 0.00019 0.00019 0.00000
|
|
79 10F 0 0.00021 0.00010 0.00010 0.00000
|
|
80 10F+1 0.00007 0.00004 0.00004 0.00000
|
|
81 10F-1 0.00001 0.00001 0.00001 0.00000
|
|
82 10F+2 0.00029 0.00014 0.00014 0.00000
|
|
83 10F-2 0.00007 0.00004 0.00004 0.00000
|
|
84 10F+3 0.00025 0.00013 0.00013 0.00000
|
|
85 10F-3 0.00012 0.00006 0.00006 0.00000
|
|
86 3 Cl 1S 1.99901 0.99950 0.99950 0.00000
|
|
87 2S 0.89428 0.44714 0.44714 0.00000
|
|
88 3S 1.03588 0.51794 0.51794 0.00000
|
|
89 4S 0.38849 0.19425 0.19425 0.00000
|
|
90 5S 1.15443 0.57721 0.57721 0.00000
|
|
91 6S 0.47340 0.23670 0.23670 0.00000
|
|
92 7PX 1.94907 0.97453 0.97453 0.00000
|
|
93 7PY 1.92784 0.96392 0.96392 0.00000
|
|
94 7PZ 1.94930 0.97465 0.97465 0.00000
|
|
95 8PX 0.11327 0.05663 0.05663 0.00000
|
|
96 8PY 0.09208 0.04604 0.04604 0.00000
|
|
97 8PZ 0.11362 0.05681 0.05681 0.00000
|
|
98 9PX 0.63136 0.31568 0.31568 0.00000
|
|
99 9PY 0.32171 0.16086 0.16086 0.00000
|
|
100 9PZ 0.63512 0.31756 0.31756 0.00000
|
|
101 10PX 0.97343 0.48672 0.48672 0.00000
|
|
102 10PY 0.45197 0.22599 0.22599 0.00000
|
|
103 10PZ 0.97402 0.48701 0.48701 0.00000
|
|
104 11PX 0.33486 0.16743 0.16743 0.00000
|
|
105 11PY 0.06065 0.03033 0.03033 0.00000
|
|
106 11PZ 0.33090 0.16545 0.16545 0.00000
|
|
107 12D 0 0.00462 0.00231 0.00231 0.00000
|
|
108 12D+1 0.00007 0.00004 0.00004 0.00000
|
|
109 12D-1 0.01725 0.00862 0.00862 0.00000
|
|
110 12D+2 0.01377 0.00688 0.00688 0.00000
|
|
111 12D-2 0.01099 0.00550 0.00550 0.00000
|
|
112 13D 0 0.00519 0.00260 0.00260 0.00000
|
|
113 13D+1 0.00000 0.00000 0.00000 0.00000
|
|
114 13D-1 0.00739 0.00369 0.00369 0.00000
|
|
115 13D+2 0.01567 0.00783 0.00783 0.00000
|
|
116 13D-2 0.00456 0.00228 0.00228 0.00000
|
|
117 14D 0 0.00131 0.00065 0.00065 0.00000
|
|
118 14D+1 0.00000 0.00000 0.00000 0.00000
|
|
119 14D-1 0.00146 0.00073 0.00073 0.00000
|
|
120 14D+2 0.00383 0.00191 0.00191 0.00000
|
|
121 14D-2 0.00085 0.00042 0.00042 0.00000
|
|
122 15F 0 0.00181 0.00090 0.00090 0.00000
|
|
123 15F+1 0.00023 0.00012 0.00012 0.00000
|
|
124 15F-1 0.00197 0.00099 0.00099 0.00000
|
|
125 15F+2 0.00294 0.00147 0.00147 0.00000
|
|
126 15F-2 0.00001 0.00001 0.00001 0.00000
|
|
127 15F+3 0.00289 0.00144 0.00144 0.00000
|
|
128 15F-3 0.00306 0.00153 0.00153 0.00000
|
|
129 16F 0 0.00020 0.00010 0.00010 0.00000
|
|
130 16F+1 0.00002 0.00001 0.00001 0.00000
|
|
131 16F-1 0.00053 0.00027 0.00027 0.00000
|
|
132 16F+2 0.00033 0.00017 0.00017 0.00000
|
|
133 16F-2 0.00000 0.00000 0.00000 0.00000
|
|
134 16F+3 0.00035 0.00017 0.00017 0.00000
|
|
135 16F-3 0.00092 0.00046 0.00046 0.00000
|
|
136 17G 0 0.00010 0.00005 0.00005 0.00000
|
|
137 17G+1 0.00000 0.00000 0.00000 0.00000
|
|
138 17G-1 0.00038 0.00019 0.00019 0.00000
|
|
139 17G+2 0.00021 0.00010 0.00010 0.00000
|
|
140 17G-2 0.00006 0.00003 0.00003 0.00000
|
|
141 17G+3 0.00000 0.00000 0.00000 0.00000
|
|
142 17G-3 0.00028 0.00014 0.00014 0.00000
|
|
143 17G+4 0.00034 0.00017 0.00017 0.00000
|
|
144 17G-4 0.00036 0.00018 0.00018 0.00000
|
|
Condensed to atoms (all electrons):
|
|
1 2 3
|
|
1 O 7.932319 0.334227 0.103352
|
|
2 H 0.334227 0.417509 -0.030285
|
|
3 Cl 0.103352 -0.030285 16.835584
|
|
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 -0.369898 0.000000
|
|
2 H 0.278549 0.000000
|
|
3 Cl 0.091349 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 -0.091349 0.000000
|
|
3 Cl 0.091349 0.000000
|
|
Electronic spatial extent (au): <R**2>= 105.3737
|
|
Charge= 0.0000 electrons
|
|
Dipole moment (field-independent basis, Debye):
|
|
X= -1.6203 Y= 0.2510 Z= 0.0000 Tot= 1.6397
|
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -16.9172 YY= -16.6479 ZZ= -19.1929
|
|
XY= -2.6424 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= 0.6688 YY= 0.9380 ZZ= -1.6069
|
|
XY= -2.6424 XZ= 0.0000 YZ= 0.0000
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
|
XXX= -2.3875 YYY= 1.1279 ZZZ= 0.0000 XYY= -3.6227
|
|
XXY= 3.8775 XXZ= 0.0000 XZZ= -0.1972 YZZ= 0.9918
|
|
YYZ= 0.0000 XYZ= 0.0000
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|
XXXX= -18.9025 YYYY= -79.2258 ZZZZ= -19.4744 XXXY= -0.8567
|
|
XXXZ= 0.0000 YYYX= -3.5841 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -15.3798 XXZZ= -6.7322 YYZZ= -19.0236
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.5173
|
|
N-N= 5.073237965498D+01 E-N=-1.374746609938D+03 KE= 5.347780823649D+02
|
|
Symmetry A' KE= 4.839936024821D+02
|
|
Symmetry A" KE= 5.078447988285D+01
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 O -104.889901 137.136100
|
|
2 O -20.641225 29.207888
|
|
3 O -10.610058 21.795742
|
|
4 O -8.077352 20.605734
|
|
5 O -8.074582 20.672955
|
|
6 O -8.074432 20.674048
|
|
7 O -1.406299 2.651273
|
|
8 O -1.061313 3.102767
|
|
9 O -0.717563 2.054217
|
|
10 O -0.610604 2.187592
|
|
11 O -0.599418 2.342987
|
|
12 O -0.469213 2.427138
|
|
13 O -0.445822 2.530600
|
|
14 V 0.080068 1.590101
|
|
15 V 0.140292 1.041877
|
|
16 V 0.346925 0.939133
|
|
17 V 0.349811 0.941852
|
|
18 V 0.351099 1.547447
|
|
19 V 0.410942 0.939207
|
|
20 V 0.447458 1.272541
|
|
21 V 0.482860 1.104225
|
|
22 V 0.486636 0.992393
|
|
23 V 0.504296 1.102648
|
|
24 V 0.541105 1.435608
|
|
25 V 0.566977 1.257675
|
|
26 V 0.624428 1.165399
|
|
27 V 0.635497 1.247677
|
|
28 V 0.701171 0.919718
|
|
29 V 0.816739 1.891418
|
|
30 V 0.874749 1.383770
|
|
31 V 0.972923 1.806406
|
|
32 V 1.114959 1.877361
|
|
33 V 1.338786 1.971967
|
|
34 V 1.358168 1.897266
|
|
35 V 1.385567 1.700361
|
|
36 V 1.444337 2.152426
|
|
37 V 1.477381 2.386545
|
|
38 V 1.523930 2.482201
|
|
39 V 1.530235 2.279953
|
|
40 V 1.542689 2.713034
|
|
41 V 1.543580 1.998866
|
|
42 V 1.567630 2.657043
|
|
43 V 1.572906 2.790614
|
|
44 V 1.627025 3.629138
|
|
45 V 1.656640 3.599091
|
|
46 V 1.669281 2.445457
|
|
47 V 1.672371 3.214016
|
|
48 V 1.712139 3.123375
|
|
49 V 1.829456 2.863994
|
|
50 V 1.913012 2.849391
|
|
51 V 2.003622 2.572481
|
|
52 V 2.027577 2.680362
|
|
53 V 2.145007 3.187603
|
|
54 V 2.266628 2.621443
|
|
55 V 2.399860 3.581574
|
|
56 V 2.425297 2.831972
|
|
57 V 2.473640 7.310750
|
|
58 V 2.625829 3.322540
|
|
59 V 2.656040 4.190865
|
|
60 V 2.799899 3.404810
|
|
61 V 2.925792 3.928236
|
|
62 V 2.941645 3.871161
|
|
63 V 3.152951 4.561745
|
|
64 V 3.345617 4.550633
|
|
65 V 3.363282 4.158701
|
|
66 V 3.438123 4.997109
|
|
67 V 3.551314 4.088927
|
|
68 V 3.588547 4.871663
|
|
69 V 3.607867 4.974930
|
|
70 V 3.827290 6.492046
|
|
71 V 3.911559 4.564861
|
|
72 V 3.915424 4.751822
|
|
73 V 3.929226 4.562261
|
|
74 V 3.935376 4.860286
|
|
75 V 3.963376 4.984174
|
|
76 V 4.103576 5.961657
|
|
77 V 4.110399 5.901600
|
|
78 V 4.122614 6.611941
|
|
79 V 4.123631 6.332869
|
|
80 V 4.129425 6.563141
|
|
81 V 4.148865 6.008796
|
|
82 V 4.231321 5.603729
|
|
83 V 4.281599 5.774714
|
|
84 V 4.295630 5.796375
|
|
85 V 4.336134 5.848708
|
|
86 V 4.373285 5.791687
|
|
87 V 4.386558 5.961841
|
|
88 V 4.436043 5.857141
|
|
89 V 4.460927 5.681863
|
|
90 V 4.493145 5.771263
|
|
91 V 4.499837 5.759113
|
|
92 V 4.714178 6.133874
|
|
93 V 4.785382 5.593123
|
|
94 V 4.788174 6.233474
|
|
95 V 4.936835 6.671190
|
|
96 V 5.151798 6.059301
|
|
97 V 5.160583 6.489890
|
|
98 V 5.405482 6.700298
|
|
99 V 5.956136 10.032229
|
|
100 V 5.961720 12.375089
|
|
101 V 6.011332 10.709373
|
|
102 V 6.117191 8.624421
|
|
103 V 6.145245 7.418835
|
|
104 V 6.684596 11.395156
|
|
105 V 6.845366 7.305088
|
|
106 V 6.967346 7.789969
|
|
107 V 7.354608 8.266128
|
|
108 V 7.450129 8.756367
|
|
109 V 7.491052 8.827702
|
|
110 V 8.032168 8.694797
|
|
111 V 8.131840 9.319987
|
|
112 V 8.134839 8.723250
|
|
113 V 8.213455 9.541279
|
|
114 V 8.478550 9.385235
|
|
115 V 8.802763 10.107219
|
|
116 V 8.874113 9.960681
|
|
117 V 8.932342 9.984411
|
|
118 V 9.448572 10.383755
|
|
119 V 9.469579 10.562167
|
|
120 V 9.582396 10.626584
|
|
121 V 9.618897 10.930366
|
|
122 V 9.950605 14.584820
|
|
123 V 10.537396 16.342410
|
|
124 V 10.573090 13.922326
|
|
125 V 10.608936 11.697007
|
|
126 V 11.163252 15.978086
|
|
127 V 11.273762 13.333886
|
|
128 V 11.370283 15.309615
|
|
129 V 11.419512 13.507027
|
|
130 V 11.654392 14.153329
|
|
131 V 11.700066 13.784080
|
|
132 V 11.910959 14.337024
|
|
133 V 11.921522 14.989150
|
|
134 V 12.266303 14.830466
|
|
135 V 12.276929 15.698777
|
|
136 V 12.596957 15.968083
|
|
137 V 12.762576 16.855177
|
|
138 V 12.900565 17.091353
|
|
139 V 14.135919 18.982742
|
|
140 V 14.337643 17.508620
|
|
141 V 14.367193 17.556437
|
|
142 V 16.511924 21.123629
|
|
143 V 23.104910 37.971086
|
|
144 V 43.068637 102.776362
|
|
Total kinetic energy from orbitals= 5.347780823649D+02
|
|
Isotropic Fermi Contact Couplings
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
|
1 O(17) 0.00000 0.00000 0.00000 0.00000
|
|
2 H(1) 0.00000 0.00000 0.00000 0.00000
|
|
3 Cl(35) 0.00000 0.00000 0.00000 0.00000
|
|
--------------------------------------------------------
|
|
Center ---- Spin Dipole Couplings ----
|
|
3XX-RR 3YY-RR 3ZZ-RR
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
2 Atom 0.000000 0.000000 0.000000
|
|
3 Atom 0.000000 0.000000 0.000000
|
|
--------------------------------------------------------
|
|
XY XZ YZ
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
2 Atom 0.000000 0.000000 0.000000
|
|
3 Atom 0.000000 0.000000 0.000000
|
|
--------------------------------------------------------
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
Anisotropic Spin Dipole Couplings in Principal Axis System
|
|
---------------------------------------------------------------------------------
|
|
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
1 O(17) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
3 Cl(35) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
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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 Sat Mar 30 12:16:12 2019, MaxMem= 33554432 cpu: 0.3
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
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1\1\GINC-COMPUTE-7-0\SP\ROCCSD(T)-FC\CC-pVQZ\Cl1H1O1\LOOS\30-Mar-2019\
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0\\#p ROCCSD(T) cc-pVQZ 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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4.9296671\MP2=-535.4076511\MP3=-535.4220792\PUHF=-534.9296671\PMP2-0=-
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535.4076511\MP4SDQ=-535.4244556\CCSD=-535.4231011\CCSD(T)=-535.4445012
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\RMSD=7.802e-10\PG=CS [SG(Cl1H1O1)]\\@
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NOBODY LOSES ALL THE TIME
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I HAD AN UNCLE NAMED
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SOL WHO WAS A BORN FAILURE AND
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NEARLY EVERYBODY SAID HE SHOULD HAVE GONE
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INTO VAUDEVILLE PERHAPS BECAUSE MY UNCLE SOL COULD
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SING MCCANN HE WAS A DIVER ON XMAS EVE LIKE HELL ITSELF WHICH
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MAY OR MAY NOT ACCOUNT FOR THE FACT THAT MY UNCLE
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SOL INDULGED IN THAT POSSIBLY MOST INEXCUSABLE
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OF ALL TO USE A HIGHFALOOTIN PHRASE
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LUXURIES THAT IS OR TO
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WIT FARMING AND BE
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IT NEEDLESSLY
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ADDED
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MY UNCLE SOL'S FARM
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FAILED BECAUSE THE CHICKENS
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ATE THE VEGETABLES SO
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MY UNCLE SOL HAD A
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CHICKEN FARM TILL THE
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SKUNKS ATE THE CHICKENS WHEN
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MY UNCLE SOL
|
|
HAD A SKUNK FARM BUT
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THE SKUNKS CAUGHT COLD AND
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DIED AND SO
|
|
MY UNCLE SOL IMITATED THE
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SKUNKS IN A SUBTLE MANNER
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OR BY DROWNING HIMSELF IN THE WATERTANK
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BUT SOMEBODY WHO'D GIVEN MY UNCLE SOL A VICTOR
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VICTROLA AND RECORDS WHILE HE LIVED PRESENTED TO
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HIM UPON THE AUSPICIOUS OCCASION OF HIS DECEASE A
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SCRUMPTIOUS NOT TO MENTION SPLENDIFEROUS FUNERAL WITH
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TALL BOYS IN BLACK GLOVES AND FLOWERS AND EVERYTHING AND
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I REMEMBER WE ALL CRIED LIKE THE MISSOURI
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|
WHEN MY UNCLE SOL'S COFFIN LURCHED BECAUSE
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SOMEBODY PRESSED A BUTTON
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(AND DOWN WENT
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MY UNCLE
|
|
SOL
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AND STARTED A WORM FARM)
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E. E. CUMMINGS
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Job cpu time: 0 days 0 hours 10 minutes 23.1 seconds.
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File lengths (MBytes): RWF= 824 Int= 0 D2E= 0 Chk= 3 Scr= 1
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Normal termination of Gaussian 09 at Sat Mar 30 12:16:12 2019.
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