11124 lines
752 KiB
Plaintext
11124 lines
752 KiB
Plaintext
Entering Gaussian System, Link 0=g09
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Input=H2O2.inp
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Output=H2O2.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42959/Gau-125712.inp" -scrdir="/mnt/beegfs/tmpdir/42959/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 125713.
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Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
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Gaussian, Inc. All Rights Reserved.
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This is part of the Gaussian(R) 09 program. It is based on
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the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
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the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
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the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
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the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
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the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
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the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
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the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
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University), and the Gaussian 82(TM) system (copyright 1983,
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Carnegie Mellon University). Gaussian is a federally registered
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trademark of Gaussian, Inc.
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This software contains proprietary and confidential information,
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including trade secrets, belonging to Gaussian, Inc.
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This software is provided under written license and may be
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used, copied, transmitted, or stored only in accord with that
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written license.
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The following legend is applicable only to US Government
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contracts under FAR:
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RESTRICTED RIGHTS LEGEND
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Use, reproduction and disclosure by the US Government is
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subject to restrictions as set forth in subparagraphs (a)
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and (c) of the Commercial Computer Software - Restricted
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Rights clause in FAR 52.227-19.
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Gaussian, Inc.
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340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
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---------------------------------------------------------------
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Warning -- This program may not be used in any manner that
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competes with the business of Gaussian, Inc. or will provide
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assistance to any competitor of Gaussian, Inc. The licensee
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of this program is prohibited from giving any competitor of
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Gaussian, Inc. access to this program. By using this program,
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the user acknowledges that Gaussian, Inc. is engaged in the
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business of creating and licensing software in the field of
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computational chemistry and represents and warrants to the
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licensee that it is not a competitor of Gaussian, Inc. and that
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it will not use this program in any manner prohibited above.
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---------------------------------------------------------------
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Cite this work as:
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Gaussian 09, Revision D.01,
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M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
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M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
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G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
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A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
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M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
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Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
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J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
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K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
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K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
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M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
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V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
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O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
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R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
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P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
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O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
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and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
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******************************************
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Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
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5-Apr-2019
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******************************************
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%nproc=24
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Will use up to 24 processors via shared memory.
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%mem=100GB
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-----------------------------------------
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#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint
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-----------------------------------------
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1/38=1/1;
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2/12=2,17=6,18=5,40=1/2;
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3/5=16,6=1,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
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4//1;
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5/5=2,38=5/2;
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8/5=-1,6=4,9=120000,10=1/1,4;
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9/5=7,14=2/13;
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6/7=3/1;
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99/5=1,9=1/99;
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Leave Link 1 at Fri Apr 5 06:03:58 2019, MaxMem= 13421772800 cpu: 1.8
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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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O 1 AA
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H 1 AH4 2 H4AA
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H 2 AH4 1 H4AA 3 H4AAH8 0
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Variables:
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AA 1.44583
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AH4 0.96725
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H4AA 100.44937
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H4AAH8 112.3368
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NAtoms= 4 NQM= 4 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 4
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IAtWgt= 16 16 1 1
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AtmWgt= 15.9949146 15.9949146 1.0078250 1.0078250
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NucSpn= 0 0 1 1
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AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000
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NQMom= 0.0000000 0.0000000 0.0000000 0.0000000
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NMagM= 0.0000000 0.0000000 2.7928460 2.7928460
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AtZNuc= 8.0000000 8.0000000 1.0000000 1.0000000
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Leave Link 101 at Fri Apr 5 06:03:58 2019, MaxMem= 13421772800 cpu: 1.4
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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 8 0 0.000000 0.000000 1.445828
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3 1 0 0.951208 0.000000 -0.175427
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4 1 0 -0.361507 0.879834 1.621254
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---------------------------------------------------------------------
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Distance matrix (angstroms):
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1 2 3 4
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1 O 0.000000
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2 O 1.445828 0.000000
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3 H 0.967249 1.879697 0.000000
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4 H 1.879697 0.967249 2.392779 0.000000
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Stoichiometry H2O2
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Framework group C2[X(H2O2)]
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Deg. of freedom 4
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Full point group C2 NOp 2
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Largest Abelian subgroup C2 NOp 2
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Largest concise Abelian subgroup C2 NOp 2
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Standard orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 8 0 0.000000 0.722914 -0.058843
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2 8 0 0.000000 -0.722914 -0.058843
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3 1 0 0.790147 0.898341 0.470745
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4 1 0 -0.790147 -0.898341 0.470745
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---------------------------------------------------------------------
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Rotational constants (GHZ): 302.3931524 26.6052275 25.7805318
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Leave Link 202 at Fri Apr 5 06:03:58 2019, MaxMem= 13421772800 cpu: 0.2
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
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Standard basis: Aug-CC-pVTZ (5D, 7F)
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Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
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Ernie: 6 primitive shells out of 82 were deleted.
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AO basis set (Overlap normalization):
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Atom O1 Shell 1 S 7 bf 1 - 1 0.000000000000 1.366109326451 -0.111197460254
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0.1533000000D+05 0.5198089434D-03
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0.2299000000D+04 0.4020256215D-02
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0.5224000000D+03 0.2071282673D-01
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0.1473000000D+03 0.8101055358D-01
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0.4755000000D+02 0.2359629851D+00
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0.1676000000D+02 0.4426534455D+00
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0.6207000000D+01 0.3570644227D+00
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Atom O1 Shell 2 S 6 bf 2 - 2 0.000000000000 1.366109326451 -0.111197460254
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0.5224000000D+03 -0.4421150084D-04
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0.1473000000D+03 -0.1225910413D-02
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0.4755000000D+02 -0.1055177248D-01
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0.1676000000D+02 -0.6744526326D-01
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0.6207000000D+01 -0.1711986073D+00
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0.6882000000D+00 0.1073298561D+01
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Atom O1 Shell 3 S 1 bf 3 - 3 0.000000000000 1.366109326451 -0.111197460254
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0.1752000000D+01 0.1000000000D+01
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Atom O1 Shell 4 S 1 bf 4 - 4 0.000000000000 1.366109326451 -0.111197460254
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0.2384000000D+00 0.1000000000D+01
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Atom O1 Shell 5 S 1 bf 5 - 5 0.000000000000 1.366109326451 -0.111197460254
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0.7376000000D-01 0.1000000000D+01
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Atom O1 Shell 6 P 3 bf 6 - 8 0.000000000000 1.366109326451 -0.111197460254
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0.3446000000D+02 0.4116348957D-01
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0.7749000000D+01 0.2577628359D+00
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0.2280000000D+01 0.8024192744D+00
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Atom O1 Shell 7 P 1 bf 9 - 11 0.000000000000 1.366109326451 -0.111197460254
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0.7156000000D+00 0.1000000000D+01
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Atom O1 Shell 8 P 1 bf 12 - 14 0.000000000000 1.366109326451 -0.111197460254
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0.2140000000D+00 0.1000000000D+01
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Atom O1 Shell 9 P 1 bf 15 - 17 0.000000000000 1.366109326451 -0.111197460254
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0.5974000000D-01 0.1000000000D+01
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Atom O1 Shell 10 D 1 bf 18 - 22 0.000000000000 1.366109326451 -0.111197460254
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0.2314000000D+01 0.1000000000D+01
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Atom O1 Shell 11 D 1 bf 23 - 27 0.000000000000 1.366109326451 -0.111197460254
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0.6450000000D+00 0.1000000000D+01
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Atom O1 Shell 12 D 1 bf 28 - 32 0.000000000000 1.366109326451 -0.111197460254
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0.2140000000D+00 0.1000000000D+01
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Atom O1 Shell 13 F 1 bf 33 - 39 0.000000000000 1.366109326451 -0.111197460254
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0.1428000000D+01 0.1000000000D+01
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Atom O1 Shell 14 F 1 bf 40 - 46 0.000000000000 1.366109326451 -0.111197460254
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0.5000000000D+00 0.1000000000D+01
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Atom O2 Shell 15 S 7 bf 47 - 47 0.000000000000 -1.366109326451 -0.111197460254
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0.1533000000D+05 0.5198089434D-03
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0.2299000000D+04 0.4020256215D-02
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0.5224000000D+03 0.2071282673D-01
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0.1473000000D+03 0.8101055358D-01
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0.4755000000D+02 0.2359629851D+00
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0.1676000000D+02 0.4426534455D+00
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0.6207000000D+01 0.3570644227D+00
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Atom O2 Shell 16 S 6 bf 48 - 48 0.000000000000 -1.366109326451 -0.111197460254
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0.5224000000D+03 -0.4421150084D-04
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0.1473000000D+03 -0.1225910413D-02
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0.4755000000D+02 -0.1055177248D-01
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0.1676000000D+02 -0.6744526326D-01
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0.6207000000D+01 -0.1711986073D+00
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0.6882000000D+00 0.1073298561D+01
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Atom O2 Shell 17 S 1 bf 49 - 49 0.000000000000 -1.366109326451 -0.111197460254
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0.1752000000D+01 0.1000000000D+01
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Atom O2 Shell 18 S 1 bf 50 - 50 0.000000000000 -1.366109326451 -0.111197460254
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0.2384000000D+00 0.1000000000D+01
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Atom O2 Shell 19 S 1 bf 51 - 51 0.000000000000 -1.366109326451 -0.111197460254
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0.7376000000D-01 0.1000000000D+01
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Atom O2 Shell 20 P 3 bf 52 - 54 0.000000000000 -1.366109326451 -0.111197460254
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0.3446000000D+02 0.4116348957D-01
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0.7749000000D+01 0.2577628359D+00
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0.2280000000D+01 0.8024192744D+00
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Atom O2 Shell 21 P 1 bf 55 - 57 0.000000000000 -1.366109326451 -0.111197460254
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0.7156000000D+00 0.1000000000D+01
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Atom O2 Shell 22 P 1 bf 58 - 60 0.000000000000 -1.366109326451 -0.111197460254
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0.2140000000D+00 0.1000000000D+01
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Atom O2 Shell 23 P 1 bf 61 - 63 0.000000000000 -1.366109326451 -0.111197460254
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0.5974000000D-01 0.1000000000D+01
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Atom O2 Shell 24 D 1 bf 64 - 68 0.000000000000 -1.366109326451 -0.111197460254
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0.2314000000D+01 0.1000000000D+01
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Atom O2 Shell 25 D 1 bf 69 - 73 0.000000000000 -1.366109326451 -0.111197460254
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0.6450000000D+00 0.1000000000D+01
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Atom O2 Shell 26 D 1 bf 74 - 78 0.000000000000 -1.366109326451 -0.111197460254
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0.2140000000D+00 0.1000000000D+01
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Atom O2 Shell 27 F 1 bf 79 - 85 0.000000000000 -1.366109326451 -0.111197460254
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0.1428000000D+01 0.1000000000D+01
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Atom O2 Shell 28 F 1 bf 86 - 92 0.000000000000 -1.366109326451 -0.111197460254
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0.5000000000D+00 0.1000000000D+01
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Atom H3 Shell 29 S 3 bf 93 - 93 1.493160871794 1.697617594760 0.889579682035
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0.3387000000D+02 0.2549486323D-01
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0.5095000000D+01 0.1903627659D+00
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0.1159000000D+01 0.8521620222D+00
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Atom H3 Shell 30 S 1 bf 94 - 94 1.493160871794 1.697617594760 0.889579682035
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0.3258000000D+00 0.1000000000D+01
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Atom H3 Shell 31 S 1 bf 95 - 95 1.493160871794 1.697617594760 0.889579682035
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0.1027000000D+00 0.1000000000D+01
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Atom H3 Shell 32 S 1 bf 96 - 96 1.493160871794 1.697617594760 0.889579682035
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0.2526000000D-01 0.1000000000D+01
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Atom H3 Shell 33 P 1 bf 97 - 99 1.493160871794 1.697617594760 0.889579682035
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0.1407000000D+01 0.1000000000D+01
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Atom H3 Shell 34 P 1 bf 100 - 102 1.493160871794 1.697617594760 0.889579682035
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0.3880000000D+00 0.1000000000D+01
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Atom H3 Shell 35 P 1 bf 103 - 105 1.493160871794 1.697617594760 0.889579682035
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0.1020000000D+00 0.1000000000D+01
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Atom H3 Shell 36 D 1 bf 106 - 110 1.493160871794 1.697617594760 0.889579682035
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0.1057000000D+01 0.1000000000D+01
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Atom H3 Shell 37 D 1 bf 111 - 115 1.493160871794 1.697617594760 0.889579682035
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0.2470000000D+00 0.1000000000D+01
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Atom H4 Shell 38 S 3 bf 116 - 116 -1.493160871794 -1.697617594760 0.889579682035
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0.3387000000D+02 0.2549486323D-01
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0.5095000000D+01 0.1903627659D+00
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0.1159000000D+01 0.8521620222D+00
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Atom H4 Shell 39 S 1 bf 117 - 117 -1.493160871794 -1.697617594760 0.889579682035
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0.3258000000D+00 0.1000000000D+01
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Atom H4 Shell 40 S 1 bf 118 - 118 -1.493160871794 -1.697617594760 0.889579682035
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0.1027000000D+00 0.1000000000D+01
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Atom H4 Shell 41 S 1 bf 119 - 119 -1.493160871794 -1.697617594760 0.889579682035
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0.2526000000D-01 0.1000000000D+01
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Atom H4 Shell 42 P 1 bf 120 - 122 -1.493160871794 -1.697617594760 0.889579682035
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0.1407000000D+01 0.1000000000D+01
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Atom H4 Shell 43 P 1 bf 123 - 125 -1.493160871794 -1.697617594760 0.889579682035
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0.3880000000D+00 0.1000000000D+01
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Atom H4 Shell 44 P 1 bf 126 - 128 -1.493160871794 -1.697617594760 0.889579682035
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0.1020000000D+00 0.1000000000D+01
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Atom H4 Shell 45 D 1 bf 129 - 133 -1.493160871794 -1.697617594760 0.889579682035
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0.1057000000D+01 0.1000000000D+01
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Atom H4 Shell 46 D 1 bf 134 - 138 -1.493160871794 -1.697617594760 0.889579682035
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0.2470000000D+00 0.1000000000D+01
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There are 80 symmetry adapted cartesian basis functions of A symmetry.
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There are 80 symmetry adapted cartesian basis functions of B symmetry.
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There are 69 symmetry adapted basis functions of A symmetry.
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There are 69 symmetry adapted basis functions of B symmetry.
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138 basis functions, 198 primitive gaussians, 160 cartesian basis functions
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9 alpha electrons 9 beta electrons
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nuclear repulsion energy 36.9032276141 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= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
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Integral buffers will be 131072 words long.
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Raffenetti 2 integral format.
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Two-electron integral symmetry is turned on.
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Leave Link 301 at Fri Apr 5 06:03:59 2019, MaxMem= 13421772800 cpu: 1.2
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
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NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
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NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
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One-electron integrals computed using PRISM.
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One-electron integral symmetry used in STVInt
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NBasis= 138 RedAO= T EigKep= 1.78D-04 NBF= 69 69
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NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 69 69
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Leave Link 302 at Fri Apr 5 06:03:59 2019, MaxMem= 13421772800 cpu: 4.3
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
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DipDrv: MaxL=1.
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Leave Link 303 at Fri Apr 5 06:03:59 2019, MaxMem= 13421772800 cpu: 0.7
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
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Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
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HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 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= -150.937912721601
|
|
JPrj=0 DoOrth=F DoCkMO=F.
|
|
Initial guess orbital symmetries:
|
|
Occupied (B) (A) (A) (B) (A) (B) (A) (A) (B)
|
|
Virtual (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A)
|
|
(A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A)
|
|
(B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A)
|
|
(A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B)
|
|
(B) (A) (A) (A) (B) (A) (A) (A) (B) (B) (A) (B)
|
|
(B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (B)
|
|
(A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A)
|
|
(A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A)
|
|
(A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B)
|
|
(B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A)
|
|
(A) (B) (B) (A) (B) (B) (A) (A) (B)
|
|
The electronic state of the initial guess is 1-A.
|
|
Leave Link 401 at Fri Apr 5 06:03:59 2019, MaxMem= 13421772800 cpu: 6.1
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
|
|
Restricted open shell SCF:
|
|
Using DIIS extrapolation, IDIIS= 1040.
|
|
Integral symmetry usage will be decided dynamically.
|
|
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=69129234.
|
|
IVT= 100530 IEndB= 100530 NGot= 13421772800 MDV= 13375646511
|
|
LenX= 13375646511 LenY= 13375620470
|
|
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
|
|
Requested convergence on MAX density matrix=1.00D-06.
|
|
Requested convergence on energy=1.00D-06.
|
|
No special actions if energy rises.
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
|
|
NMat0= 1 NMatS0= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
|
|
Cycle 1 Pass 1 IDiag 1:
|
|
E= -150.778435651264
|
|
DIIS: error= 2.98D-02 at cycle 1 NSaved= 1.
|
|
NSaved= 1 IEnMin= 1 EnMin= -150.778435651264 IErMin= 1 ErrMin= 2.98D-02
|
|
ErrMax= 2.98D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-01 BMatP= 2.26D-01
|
|
IDIUse=3 WtCom= 7.02D-01 WtEn= 2.98D-01
|
|
Coeff-Com: 0.100D+01
|
|
Coeff-En: 0.100D+01
|
|
Coeff: 0.100D+01
|
|
Gap= 0.508 Goal= None Shift= 0.000
|
|
GapD= 0.508 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
|
|
RMSDP=1.33D-03 MaxDP=2.88D-02 OVMax= 6.12D-02
|
|
|
|
Cycle 2 Pass 1 IDiag 1:
|
|
E= -150.830557281107 Delta-E= -0.052121629843 Rises=F Damp=F
|
|
DIIS: error= 8.68D-03 at cycle 2 NSaved= 2.
|
|
NSaved= 2 IEnMin= 2 EnMin= -150.830557281107 IErMin= 2 ErrMin= 8.68D-03
|
|
ErrMax= 8.68D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-02 BMatP= 2.26D-01
|
|
IDIUse=3 WtCom= 9.13D-01 WtEn= 8.68D-02
|
|
Coeff-Com: 0.101D+00 0.899D+00
|
|
Coeff-En: 0.000D+00 0.100D+01
|
|
Coeff: 0.919D-01 0.908D+00
|
|
Gap= 0.547 Goal= None Shift= 0.000
|
|
RMSDP=6.65D-04 MaxDP=2.51D-02 DE=-5.21D-02 OVMax= 2.72D-02
|
|
|
|
Cycle 3 Pass 1 IDiag 1:
|
|
E= -150.838127338088 Delta-E= -0.007570056981 Rises=F Damp=F
|
|
DIIS: error= 4.04D-03 at cycle 3 NSaved= 3.
|
|
NSaved= 3 IEnMin= 3 EnMin= -150.838127338088 IErMin= 3 ErrMin= 4.04D-03
|
|
ErrMax= 4.04D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.16D-03 BMatP= 1.52D-02
|
|
IDIUse=3 WtCom= 9.60D-01 WtEn= 4.04D-02
|
|
Coeff-Com: -0.209D-01 0.252D+00 0.769D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.200D-01 0.242D+00 0.778D+00
|
|
Gap= 0.518 Goal= None Shift= 0.000
|
|
RMSDP=1.49D-04 MaxDP=3.76D-03 DE=-7.57D-03 OVMax= 8.67D-03
|
|
|
|
Cycle 4 Pass 1 IDiag 1:
|
|
E= -150.839463486861 Delta-E= -0.001336148773 Rises=F Damp=F
|
|
DIIS: error= 3.90D-04 at cycle 4 NSaved= 4.
|
|
NSaved= 4 IEnMin= 4 EnMin= -150.839463486861 IErMin= 4 ErrMin= 3.90D-04
|
|
ErrMax= 3.90D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-05 BMatP= 2.16D-03
|
|
IDIUse=3 WtCom= 9.96D-01 WtEn= 3.90D-03
|
|
Coeff-Com: -0.160D-02-0.122D-01 0.106D-01 0.100D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.159D-02-0.122D-01 0.105D-01 0.100D+01
|
|
Gap= 0.520 Goal= None Shift= 0.000
|
|
RMSDP=2.15D-05 MaxDP=3.64D-04 DE=-1.34D-03 OVMax= 1.25D-03
|
|
|
|
Cycle 5 Pass 1 IDiag 1:
|
|
E= -150.839484617840 Delta-E= -0.000021130979 Rises=F Damp=F
|
|
DIIS: error= 1.32D-04 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -150.839484617840 IErMin= 5 ErrMin= 1.32D-04
|
|
ErrMax= 1.32D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-06 BMatP= 1.51D-05
|
|
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.32D-03
|
|
Coeff-Com: 0.168D-02-0.167D-01-0.585D-01-0.163D+00 0.124D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.167D-02-0.167D-01-0.584D-01-0.163D+00 0.124D+01
|
|
Gap= 0.520 Goal= None Shift= 0.000
|
|
RMSDP=1.17D-05 MaxDP=1.90D-04 DE=-2.11D-05 OVMax= 7.62D-04
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
E= -150.839488086829 Delta-E= -0.000003468989 Rises=F Damp=F
|
|
DIIS: error= 2.43D-05 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -150.839488086829 IErMin= 6 ErrMin= 2.43D-05
|
|
ErrMax= 2.43D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.72D-08 BMatP= 1.42D-06
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.452D-03 0.565D-02 0.201D-01 0.226D-01-0.459D+00 0.141D+01
|
|
Coeff: -0.452D-03 0.565D-02 0.201D-01 0.226D-01-0.459D+00 0.141D+01
|
|
Gap= 0.520 Goal= None Shift= 0.000
|
|
RMSDP=3.38D-06 MaxDP=5.90D-05 DE=-3.47D-06 OVMax= 2.30D-04
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
E= -150.839488288598 Delta-E= -0.000000201768 Rises=F Damp=F
|
|
DIIS: error= 3.81D-06 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -150.839488288598 IErMin= 7 ErrMin= 3.81D-06
|
|
ErrMax= 3.81D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.25D-09 BMatP= 6.72D-08
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.596D-04-0.897D-03-0.365D-02-0.176D-02 0.852D-01-0.376D+00
|
|
Coeff-Com: 0.130D+01
|
|
Coeff: 0.596D-04-0.897D-03-0.365D-02-0.176D-02 0.852D-01-0.376D+00
|
|
Coeff: 0.130D+01
|
|
Gap= 0.520 Goal= None Shift= 0.000
|
|
RMSDP=6.28D-07 MaxDP=1.23D-05 DE=-2.02D-07 OVMax= 5.07D-05
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
E= -150.839488296052 Delta-E= -0.000000007455 Rises=F Damp=F
|
|
DIIS: error= 1.72D-06 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -150.839488296052 IErMin= 8 ErrMin= 1.72D-06
|
|
ErrMax= 1.72D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.08D-10 BMatP= 2.25D-09
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.722D-06 0.115D-03 0.672D-03-0.226D-02-0.104D-01 0.107D+00
|
|
Coeff-Com: -0.738D+00 0.164D+01
|
|
Coeff: -0.722D-06 0.115D-03 0.672D-03-0.226D-02-0.104D-01 0.107D+00
|
|
Coeff: -0.738D+00 0.164D+01
|
|
Gap= 0.520 Goal= None Shift= 0.000
|
|
RMSDP=2.79D-07 MaxDP=5.02D-06 DE=-7.45D-09 OVMax= 3.03D-05
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
E= -150.839488297406 Delta-E= -0.000000001354 Rises=F Damp=F
|
|
DIIS: error= 6.46D-07 at cycle 9 NSaved= 9.
|
|
NSaved= 9 IEnMin= 9 EnMin= -150.839488297406 IErMin= 9 ErrMin= 6.46D-07
|
|
ErrMax= 6.46D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.83D-11 BMatP= 3.08D-10
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.675D-05 0.410D-04 0.448D-04 0.178D-02-0.538D-02-0.144D-01
|
|
Coeff-Com: 0.280D+00-0.955D+00 0.169D+01
|
|
Coeff: -0.675D-05 0.410D-04 0.448D-04 0.178D-02-0.538D-02-0.144D-01
|
|
Coeff: 0.280D+00-0.955D+00 0.169D+01
|
|
Gap= 0.520 Goal= None Shift= 0.000
|
|
RMSDP=1.22D-07 MaxDP=2.12D-06 DE=-1.35D-09 OVMax= 1.40D-05
|
|
|
|
Cycle 10 Pass 1 IDiag 1:
|
|
E= -150.839488297604 Delta-E= -0.000000000198 Rises=F Damp=F
|
|
DIIS: error= 1.82D-07 at cycle 10 NSaved= 10.
|
|
NSaved=10 IEnMin=10 EnMin= -150.839488297604 IErMin=10 ErrMin= 1.82D-07
|
|
ErrMax= 1.82D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.01D-12 BMatP= 3.83D-11
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.228D-05-0.302D-04-0.104D-03-0.838D-04 0.247D-02-0.747D-02
|
|
Coeff-Com: -0.171D-02 0.888D-01-0.512D+00 0.143D+01
|
|
Coeff: 0.228D-05-0.302D-04-0.104D-03-0.838D-04 0.247D-02-0.747D-02
|
|
Coeff: -0.171D-02 0.888D-01-0.512D+00 0.143D+01
|
|
Gap= 0.520 Goal= None Shift= 0.000
|
|
RMSDP=3.90D-08 MaxDP=6.75D-07 DE=-1.98D-10 OVMax= 4.36D-06
|
|
|
|
Cycle 11 Pass 1 IDiag 1:
|
|
E= -150.839488297615 Delta-E= -0.000000000011 Rises=F Damp=F
|
|
DIIS: error= 2.15D-08 at cycle 11 NSaved= 11.
|
|
NSaved=11 IEnMin=11 EnMin= -150.839488297615 IErMin=11 ErrMin= 2.15D-08
|
|
ErrMax= 2.15D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.76D-14 BMatP= 3.01D-12
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.701D-07 0.254D-05 0.148D-04-0.378D-04-0.252D-03 0.172D-02
|
|
Coeff-Com: -0.101D-01 0.249D-01 0.289D-02-0.224D+00 0.120D+01
|
|
Coeff: -0.701D-07 0.254D-05 0.148D-04-0.378D-04-0.252D-03 0.172D-02
|
|
Coeff: -0.101D-01 0.249D-01 0.289D-02-0.224D+00 0.120D+01
|
|
Gap= 0.520 Goal= None Shift= 0.000
|
|
RMSDP=4.35D-09 MaxDP=6.59D-08 DE=-1.09D-11 OVMax= 4.16D-07
|
|
|
|
SCF Done: E(ROHF) = -150.839488298 A.U. after 11 cycles
|
|
NFock= 11 Conv=0.43D-08 -V/T= 2.0018
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 1.505639630093D+02 PE=-4.320390915629D+02 EE= 9.373241264195D+01
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 0.0000, after 0.0000
|
|
Leave Link 502 at Fri Apr 5 06:04:01 2019, MaxMem= 13421772800 cpu: 41.6
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
|
Windowed orbitals will be sorted by symmetry type.
|
|
GenMOA: NOpAll= 2 NOp2=2 NOpUse= 2 JSym2X=1
|
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 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 1.19D-04
|
|
Largest core mixing into a valence orbital is 2.07D-05
|
|
Largest valence mixing into a core orbital is 1.19D-04
|
|
Largest core mixing into a valence orbital is 2.07D-05
|
|
Range of M.O.s used for correlation: 3 138
|
|
NBasis= 138 NAE= 9 NBE= 9 NFC= 2 NFV= 0
|
|
NROrb= 136 NOA= 7 NOB= 7 NVA= 129 NVB= 129
|
|
|
|
**** Warning!!: The largest alpha MO coefficient is 0.13552179D+02
|
|
|
|
|
|
**** Warning!!: The largest beta MO coefficient is 0.13552179D+02
|
|
|
|
Singles contribution to E2= -0.3344106522D-14
|
|
Leave Link 801 at Fri Apr 5 06:04:01 2019, MaxMem= 13421772800 cpu: 10.4
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2.
|
|
Semi-Direct transformation.
|
|
ModeAB= 4 MOrb= 7 LenV= 13421084231
|
|
LASXX= 4231711 LTotXX= 4231711 LenRXX= 8568411
|
|
LTotAB= 4336700 MaxLAS= 6523104 LenRXY= 0
|
|
NonZer= 12800122 LenScr= 19660800 LnRSAI= 6523104
|
|
LnScr1= 10092544 LExtra= 0 Total= 44844859
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 24
|
|
JobTyp=1 Pass 1: I= 1 to 7.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
ModeAB= 4 MOrb= 7 LenV= 13421084231
|
|
LASXX= 4231711 LTotXX= 4231711 LenRXX= 8135026
|
|
LTotAB= 3903315 MaxLAS= 6523104 LenRXY= 0
|
|
NonZer= 12366737 LenScr= 19005440 LnRSAI= 6523104
|
|
LnScr1= 10092544 LExtra= 0 Total= 43756114
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 24
|
|
JobTyp=2 Pass 1: I= 1 to 7.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
Spin components of T(2) and E(2):
|
|
alpha-alpha T2 = 0.1603680320D-01 E2= -0.6300596843D-01
|
|
alpha-beta T2 = 0.9327136471D-01 E2= -0.3824338359D+00
|
|
beta-beta T2 = 0.1603680320D-01 E2= -0.6300596843D-01
|
|
ANorm= 0.1060822780D+01
|
|
E2 = -0.5084457727D+00 EUMP2 = -0.15134793407033D+03
|
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
|
E(PUHF)= -0.15083948830D+03 E(PMP2)= -0.15134793407D+03
|
|
Leave Link 804 at Fri Apr 5 06:04:04 2019, MaxMem= 13421772800 cpu: 58.6
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
|
CIDS: MDV= 13421772800.
|
|
Frozen-core window: NFC= 2 NFV= 0.
|
|
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
|
Using original routines for 1st iteration, S=T.
|
|
Using DD4UQ or CC4UQ for 2nd and later iterations.
|
|
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=69030250.
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
|
|
NMat0= 1 NMatS0= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
CCSD(T)
|
|
=======
|
|
Iterations= 50 Convergence= 0.100D-06
|
|
Iteration Nr. 1
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
MP4(R+Q)= 0.12457625D-01
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 1.0823973D-01 conv= 1.00D-05.
|
|
RLE energy= -0.4978788099
|
|
E3= -0.16663892D-02 EROMP3= -0.15134960046D+03
|
|
E4(SDQ)= -0.57642383D-02 ROMP4(SDQ)= -0.15135536470D+03
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.49765454 E(Corr)= -151.33714283
|
|
NORM(A)= 0.10575431D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 4.9269821D-01 conv= 1.00D-05.
|
|
RLE energy= -0.4982694583
|
|
DE(Corr)= -0.49934334 E(CORR)= -151.33883163 Delta=-1.69D-03
|
|
NORM(A)= 0.10574637D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 3.7667965D-01 conv= 1.00D-05.
|
|
RLE energy= -0.5059977581
|
|
DE(Corr)= -0.50284144 E(CORR)= -151.34232974 Delta=-3.50D-03
|
|
NORM(A)= 0.10604227D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 2.4775910D-01 conv= 1.00D-05.
|
|
RLE energy= -0.5161473326
|
|
DE(Corr)= -0.50679981 E(CORR)= -151.34628811 Delta=-3.96D-03
|
|
NORM(A)= 0.10675849D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 5.7981853D-02 conv= 1.00D-05.
|
|
RLE energy= -0.5145351199
|
|
DE(Corr)= -0.51622896 E(CORR)= -151.35571726 Delta=-9.43D-03
|
|
NORM(A)= 0.10664093D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 6.7499944D-03 conv= 1.00D-05.
|
|
RLE energy= -0.5146406797
|
|
DE(Corr)= -0.51448319 E(CORR)= -151.35397148 Delta= 1.75D-03
|
|
NORM(A)= 0.10665690D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 1.9128513D-03 conv= 1.00D-05.
|
|
RLE energy= -0.5146232186
|
|
DE(Corr)= -0.51462705 E(CORR)= -151.35411535 Delta=-1.44D-04
|
|
NORM(A)= 0.10665793D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 1.0203264D-03 conv= 1.00D-05.
|
|
RLE energy= -0.5146305486
|
|
DE(Corr)= -0.51463343 E(CORR)= -151.35412173 Delta=-6.38D-06
|
|
NORM(A)= 0.10665805D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 4.4739614D-04 conv= 1.00D-05.
|
|
RLE energy= -0.5146288923
|
|
DE(Corr)= -0.51462648 E(CORR)= -151.35411478 Delta= 6.95D-06
|
|
NORM(A)= 0.10665814D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 1.9689373D-04 conv= 1.00D-05.
|
|
RLE energy= -0.5146271771
|
|
DE(Corr)= -0.51462840 E(CORR)= -151.35411669 Delta=-1.92D-06
|
|
NORM(A)= 0.10665806D+01
|
|
Iteration Nr. 11
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 1.2110474D-04 conv= 1.00D-05.
|
|
RLE energy= -0.5146283310
|
|
DE(Corr)= -0.51462796 E(CORR)= -151.35411625 Delta= 4.39D-07
|
|
NORM(A)= 0.10665812D+01
|
|
Iteration Nr. 12
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 6.2427303D-05 conv= 1.00D-05.
|
|
RLE energy= -0.5146282101
|
|
DE(Corr)= -0.51462822 E(CORR)= -151.35411652 Delta=-2.63D-07
|
|
NORM(A)= 0.10665814D+01
|
|
Iteration Nr. 13
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 3.0269044D-05 conv= 1.00D-05.
|
|
RLE energy= -0.5146285152
|
|
DE(Corr)= -0.51462841 E(CORR)= -151.35411671 Delta=-1.89D-07
|
|
NORM(A)= 0.10665817D+01
|
|
Iteration Nr. 14
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 1.4332208D-05 conv= 1.00D-05.
|
|
RLE energy= -0.5146284933
|
|
DE(Corr)= -0.51462846 E(CORR)= -151.35411676 Delta=-5.46D-08
|
|
NORM(A)= 0.10665818D+01
|
|
Iteration Nr. 15
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 6.2162154D-06 conv= 1.00D-05.
|
|
RLE energy= -0.5146285230
|
|
DE(Corr)= -0.51462851 E(CORR)= -151.35411681 Delta=-5.10D-08
|
|
NORM(A)= 0.10665819D+01
|
|
CI/CC converged in 15 iterations to DelEn=-5.10D-08 Conv= 1.00D-07 ErrA1= 6.22D-06 Conv= 1.00D-05
|
|
Largest amplitude= 4.64D-02
|
|
Time for triples= 13695.16 seconds.
|
|
T4(CCSD)= -0.20840478D-01
|
|
T5(CCSD)= 0.76419425D-03
|
|
CCSD(T)= -0.15137419310D+03
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Fri Apr 5 06:16:01 2019, MaxMem= 13421772800 cpu: 16616.3
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
|
|
|
**********************************************************************
|
|
|
|
Population analysis using the SCF density.
|
|
|
|
**********************************************************************
|
|
|
|
Orbital symmetries:
|
|
Occupied (A) (B) (A) (B) (A) (B) (A) (A) (B)
|
|
Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B)
|
|
(B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A)
|
|
(A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B)
|
|
(A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B)
|
|
(B) (A) (A) (A) (B) (A) (A) (B) (A) (A) (B) (B)
|
|
(B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (B)
|
|
(A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B)
|
|
(B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A)
|
|
(B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B)
|
|
(B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A)
|
|
(A) (B) (B) (A) (B) (B) (A) (A) (B)
|
|
The electronic state is 1-A.
|
|
Alpha occ. eigenvalues -- -20.63340 -20.63311 -1.47870 -1.21446 -0.71628
|
|
Alpha occ. eigenvalues -- -0.71159 -0.61164 -0.51846 -0.48751
|
|
Alpha virt. eigenvalues -- 0.03254 0.04172 0.11063 0.13176 0.15753
|
|
Alpha virt. eigenvalues -- 0.17028 0.18730 0.19416 0.19918 0.22639
|
|
Alpha virt. eigenvalues -- 0.25140 0.27558 0.32329 0.34229 0.34394
|
|
Alpha virt. eigenvalues -- 0.36982 0.37233 0.43444 0.45052 0.61639
|
|
Alpha virt. eigenvalues -- 0.64448 0.69957 0.72341 0.76532 0.78132
|
|
Alpha virt. eigenvalues -- 0.78681 0.79527 0.80625 0.83672 0.86309
|
|
Alpha virt. eigenvalues -- 0.90267 0.93502 0.93863 0.95521 0.99050
|
|
Alpha virt. eigenvalues -- 0.99850 1.01379 1.01783 1.02596 1.04820
|
|
Alpha virt. eigenvalues -- 1.10397 1.15648 1.23818 1.30860 1.35249
|
|
Alpha virt. eigenvalues -- 1.37837 1.44982 1.52742 1.54637 1.56540
|
|
Alpha virt. eigenvalues -- 1.67668 1.83164 1.94039 1.99357 2.03056
|
|
Alpha virt. eigenvalues -- 2.11707 2.11971 2.24168 2.24851 2.26556
|
|
Alpha virt. eigenvalues -- 2.30929 2.36379 2.39267 2.43872 2.49036
|
|
Alpha virt. eigenvalues -- 2.53411 2.57405 2.59126 2.65077 2.71145
|
|
Alpha virt. eigenvalues -- 2.72482 2.79141 2.81303 2.93555 2.93903
|
|
Alpha virt. eigenvalues -- 3.15685 3.19978 3.21642 3.28255 3.72486
|
|
Alpha virt. eigenvalues -- 3.81436 4.11046 4.16671 4.20815 4.22593
|
|
Alpha virt. eigenvalues -- 4.27093 4.32309 4.44361 4.46111 4.47309
|
|
Alpha virt. eigenvalues -- 4.55331 4.73464 4.76212 4.90905 5.05092
|
|
Alpha virt. eigenvalues -- 5.19805 5.29308 5.30283 5.41678 5.41851
|
|
Alpha virt. eigenvalues -- 5.83593 6.17903 6.37385 6.39551 6.47010
|
|
Alpha virt. eigenvalues -- 6.62031 6.64893 6.74039 6.93014 6.94954
|
|
Alpha virt. eigenvalues -- 7.08029 7.17586 7.19328 7.22017 7.23620
|
|
Alpha virt. eigenvalues -- 7.24995 7.26070 7.28451 7.34261 7.42301
|
|
Alpha virt. eigenvalues -- 7.55133 7.58444 7.82775 8.01719 8.15772
|
|
Alpha virt. eigenvalues -- 8.46442 8.54407 14.28124 15.36434
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
O O O O O
|
|
Eigenvalues -- -20.63340 -20.63311 -1.47870 -1.21446 -0.71628
|
|
1 1 O 1S 0.69072 0.69075 -0.14313 -0.14559 0.01368
|
|
2 2S -0.00651 -0.00633 0.34781 0.36041 -0.03961
|
|
3 3S 0.03057 0.03087 0.09405 0.10205 -0.01043
|
|
4 4S 0.00071 -0.00035 0.19286 0.24575 -0.07681
|
|
5 5S 0.00040 -0.00196 0.01663 0.01959 -0.00351
|
|
6 6PX 0.00087 0.00087 0.01572 0.03668 0.08752
|
|
7 6PY -0.00096 -0.00112 -0.03716 0.04520 0.10900
|
|
8 6PZ 0.00067 0.00065 0.01367 0.02078 0.17054
|
|
9 7PX -0.00075 -0.00077 0.02265 0.04820 0.10264
|
|
10 7PY 0.00066 0.00150 -0.05519 0.05370 0.13998
|
|
11 7PZ -0.00065 -0.00054 0.01914 0.02796 0.21166
|
|
12 8PX -0.00047 -0.00041 0.00356 0.01261 0.04419
|
|
13 8PY -0.00103 0.00015 -0.01444 0.01683 0.07395
|
|
14 8PZ 0.00001 -0.00029 0.00675 0.00894 0.11174
|
|
15 9PX 0.00002 -0.00001 0.00128 0.00210 0.00542
|
|
16 9PY -0.00022 0.00037 0.00091 0.00212 -0.00016
|
|
17 9PZ 0.00010 -0.00003 0.00136 0.00159 0.00580
|
|
18 10D 0 0.00005 0.00001 -0.00194 0.00127 0.00292
|
|
19 10D+1 0.00001 0.00002 0.00174 0.00280 0.00529
|
|
20 10D-1 0.00000 0.00000 -0.00014 0.00086 -0.00115
|
|
21 10D+2 0.00010 0.00004 -0.00192 0.00446 0.00664
|
|
22 10D-2 0.00000 0.00001 0.00031 0.00068 0.00236
|
|
23 11D 0 0.00005 0.00060 -0.00677 0.00268 0.00955
|
|
24 11D+1 -0.00030 -0.00031 0.00404 0.00628 0.01023
|
|
25 11D-1 -0.00003 -0.00008 -0.00046 0.00189 -0.00696
|
|
26 11D+2 -0.00020 0.00081 -0.00806 0.01033 0.01780
|
|
27 11D-2 -0.00014 -0.00014 0.00062 0.00154 0.00384
|
|
28 12D 0 -0.00037 0.00007 -0.00136 0.00131 0.00732
|
|
29 12D+1 -0.00011 -0.00006 -0.00200 -0.00147 0.00029
|
|
30 12D-1 -0.00015 -0.00006 -0.00077 -0.00059 -0.00100
|
|
31 12D+2 -0.00057 0.00001 -0.00209 0.00035 0.00831
|
|
32 12D-2 0.00017 -0.00017 0.00173 -0.00039 -0.00169
|
|
33 13F 0 0.00002 0.00000 -0.00056 -0.00069 -0.00230
|
|
34 13F+1 0.00000 0.00000 0.00033 0.00022 0.00106
|
|
35 13F-1 0.00002 -0.00010 0.00171 -0.00045 -0.00119
|
|
36 13F+2 -0.00001 0.00000 0.00066 0.00093 -0.00058
|
|
37 13F-2 0.00000 0.00002 0.00012 0.00066 0.00121
|
|
38 13F+3 -0.00001 0.00001 0.00044 0.00008 0.00005
|
|
39 13F-3 0.00003 -0.00011 0.00227 -0.00014 -0.00116
|
|
40 14F 0 -0.00002 0.00008 -0.00077 -0.00019 -0.00169
|
|
41 14F+1 -0.00003 -0.00002 -0.00016 0.00020 0.00053
|
|
42 14F-1 0.00015 -0.00022 0.00191 -0.00029 -0.00360
|
|
43 14F+2 -0.00009 -0.00004 -0.00022 0.00075 -0.00055
|
|
44 14F-2 -0.00001 -0.00008 0.00057 0.00051 -0.00128
|
|
45 14F+3 -0.00004 -0.00001 -0.00040 0.00028 0.00127
|
|
46 14F-3 0.00015 -0.00036 0.00239 -0.00045 -0.00325
|
|
47 2 O 1S 0.69072 -0.69075 -0.14313 0.14559 0.01368
|
|
48 2S -0.00651 0.00633 0.34781 -0.36041 -0.03961
|
|
49 3S 0.03057 -0.03087 0.09405 -0.10205 -0.01043
|
|
50 4S 0.00071 0.00035 0.19286 -0.24575 -0.07681
|
|
51 5S 0.00040 0.00196 0.01663 -0.01959 -0.00351
|
|
52 6PX -0.00087 0.00087 -0.01572 0.03668 -0.08752
|
|
53 6PY 0.00096 -0.00112 0.03716 0.04520 -0.10900
|
|
54 6PZ 0.00067 -0.00065 0.01367 -0.02078 0.17054
|
|
55 7PX 0.00075 -0.00077 -0.02265 0.04820 -0.10264
|
|
56 7PY -0.00066 0.00150 0.05519 0.05370 -0.13998
|
|
57 7PZ -0.00065 0.00054 0.01914 -0.02796 0.21166
|
|
58 8PX 0.00047 -0.00041 -0.00356 0.01261 -0.04419
|
|
59 8PY 0.00103 0.00015 0.01444 0.01683 -0.07395
|
|
60 8PZ 0.00001 0.00029 0.00675 -0.00894 0.11174
|
|
61 9PX -0.00002 -0.00001 -0.00128 0.00210 -0.00542
|
|
62 9PY 0.00022 0.00037 -0.00091 0.00212 0.00016
|
|
63 9PZ 0.00010 0.00003 0.00136 -0.00159 0.00580
|
|
64 10D 0 0.00005 -0.00001 -0.00194 -0.00127 0.00292
|
|
65 10D+1 -0.00001 0.00002 -0.00174 0.00280 -0.00529
|
|
66 10D-1 0.00000 0.00000 0.00014 0.00086 0.00115
|
|
67 10D+2 0.00010 -0.00004 -0.00192 -0.00446 0.00664
|
|
68 10D-2 0.00000 -0.00001 0.00031 -0.00068 0.00236
|
|
69 11D 0 0.00005 -0.00060 -0.00677 -0.00268 0.00955
|
|
70 11D+1 0.00030 -0.00031 -0.00404 0.00628 -0.01023
|
|
71 11D-1 0.00003 -0.00008 0.00046 0.00189 0.00696
|
|
72 11D+2 -0.00020 -0.00081 -0.00806 -0.01033 0.01780
|
|
73 11D-2 -0.00014 0.00014 0.00062 -0.00154 0.00384
|
|
74 12D 0 -0.00037 -0.00007 -0.00136 -0.00131 0.00732
|
|
75 12D+1 0.00011 -0.00006 0.00200 -0.00147 -0.00029
|
|
76 12D-1 0.00015 -0.00006 0.00077 -0.00059 0.00100
|
|
77 12D+2 -0.00057 -0.00001 -0.00209 -0.00035 0.00831
|
|
78 12D-2 0.00017 0.00017 0.00173 0.00039 -0.00169
|
|
79 13F 0 0.00002 0.00000 -0.00056 0.00069 -0.00230
|
|
80 13F+1 0.00000 0.00000 -0.00033 0.00022 -0.00106
|
|
81 13F-1 -0.00002 -0.00010 -0.00171 -0.00045 0.00119
|
|
82 13F+2 -0.00001 0.00000 0.00066 -0.00093 -0.00058
|
|
83 13F-2 0.00000 -0.00002 0.00012 -0.00066 0.00121
|
|
84 13F+3 0.00001 0.00001 -0.00044 0.00008 -0.00005
|
|
85 13F-3 -0.00003 -0.00011 -0.00227 -0.00014 0.00116
|
|
86 14F 0 -0.00002 -0.00008 -0.00077 0.00019 -0.00169
|
|
87 14F+1 0.00003 -0.00002 0.00016 0.00020 -0.00053
|
|
88 14F-1 -0.00015 -0.00022 -0.00191 -0.00029 0.00360
|
|
89 14F+2 -0.00009 0.00004 -0.00022 -0.00075 -0.00055
|
|
90 14F-2 -0.00001 0.00008 0.00057 -0.00051 -0.00128
|
|
91 14F+3 0.00004 -0.00001 0.00040 0.00028 -0.00127
|
|
92 14F-3 -0.00015 -0.00036 -0.00239 -0.00045 0.00325
|
|
93 3 H 1S 0.00037 0.00030 0.05580 0.08187 0.10567
|
|
94 2S 0.00130 0.00149 0.04525 0.08053 0.17448
|
|
95 3S -0.00052 0.00052 -0.01901 -0.01552 0.03081
|
|
96 4S 0.00001 -0.00003 -0.00104 -0.00323 -0.00024
|
|
97 5PX -0.00015 -0.00012 -0.00708 -0.00992 -0.01047
|
|
98 5PY -0.00011 -0.00003 -0.00282 -0.00141 0.00076
|
|
99 5PZ -0.00009 -0.00008 -0.00464 -0.00665 -0.00386
|
|
100 6PX -0.00062 -0.00069 -0.00578 -0.00938 -0.02743
|
|
101 6PY 0.00004 0.00010 -0.00421 0.00085 0.00267
|
|
102 6PZ -0.00042 -0.00048 -0.00333 -0.00676 -0.00882
|
|
103 7PX -0.00004 -0.00017 0.00541 0.00668 -0.00103
|
|
104 7PY 0.00023 0.00009 0.00210 0.00260 0.00375
|
|
105 7PZ -0.00002 -0.00013 0.00413 0.00390 0.00163
|
|
106 8D 0 0.00001 -0.00003 -0.00017 -0.00008 -0.00121
|
|
107 8D+1 -0.00005 -0.00003 0.00113 0.00251 0.00359
|
|
108 8D-1 0.00001 -0.00002 0.00067 0.00027 -0.00031
|
|
109 8D+2 -0.00002 -0.00007 0.00077 0.00186 0.00383
|
|
110 8D-2 0.00002 -0.00002 0.00110 0.00043 -0.00016
|
|
111 9D 0 0.00008 0.00002 0.00037 0.00056 -0.00203
|
|
112 9D+1 0.00025 0.00022 -0.00029 -0.00039 0.00063
|
|
113 9D-1 0.00009 -0.00001 0.00095 -0.00048 -0.00153
|
|
114 9D+2 0.00035 0.00020 0.00073 0.00012 0.00191
|
|
115 9D-2 0.00008 -0.00001 0.00132 -0.00093 -0.00151
|
|
116 4 H 1S 0.00037 -0.00030 0.05580 -0.08187 0.10567
|
|
117 2S 0.00130 -0.00149 0.04525 -0.08053 0.17448
|
|
118 3S -0.00052 -0.00052 -0.01901 0.01552 0.03081
|
|
119 4S 0.00001 0.00003 -0.00104 0.00323 -0.00024
|
|
120 5PX 0.00015 -0.00012 0.00708 -0.00992 0.01047
|
|
121 5PY 0.00011 -0.00003 0.00282 -0.00141 -0.00076
|
|
122 5PZ -0.00009 0.00008 -0.00464 0.00665 -0.00386
|
|
123 6PX 0.00062 -0.00069 0.00578 -0.00938 0.02743
|
|
124 6PY -0.00004 0.00010 0.00421 0.00085 -0.00267
|
|
125 6PZ -0.00042 0.00048 -0.00333 0.00676 -0.00882
|
|
126 7PX 0.00004 -0.00017 -0.00541 0.00668 0.00103
|
|
127 7PY -0.00023 0.00009 -0.00210 0.00260 -0.00375
|
|
128 7PZ -0.00002 0.00013 0.00413 -0.00390 0.00163
|
|
129 8D 0 0.00001 0.00003 -0.00017 0.00008 -0.00121
|
|
130 8D+1 0.00005 -0.00003 -0.00113 0.00251 -0.00359
|
|
131 8D-1 -0.00001 -0.00002 -0.00067 0.00027 0.00031
|
|
132 8D+2 -0.00002 0.00007 0.00077 -0.00186 0.00383
|
|
133 8D-2 0.00002 0.00002 0.00110 -0.00043 -0.00016
|
|
134 9D 0 0.00008 -0.00002 0.00037 -0.00056 -0.00203
|
|
135 9D+1 -0.00025 0.00022 0.00029 -0.00039 -0.00063
|
|
136 9D-1 -0.00009 -0.00001 -0.00095 -0.00048 0.00153
|
|
137 9D+2 0.00035 -0.00020 0.00073 -0.00012 0.00191
|
|
138 9D-2 0.00008 0.00001 0.00132 0.00093 -0.00151
|
|
6 7 8 9 10
|
|
O O O O V
|
|
Eigenvalues -- -0.71159 -0.61164 -0.51846 -0.48751 0.03254
|
|
1 1 O 1S 0.04710 -0.02833 0.02972 0.01771 -0.01515
|
|
2 2S -0.12461 0.07633 -0.08029 -0.04849 0.03936
|
|
3 3S -0.03702 0.02505 -0.02574 -0.01501 0.01014
|
|
4 4S -0.23101 0.13612 -0.14204 -0.09217 0.36821
|
|
5 5S -0.04808 0.02012 -0.04682 -0.03856 1.40440
|
|
6 6PX 0.21124 0.04585 0.22317 -0.07072 0.01341
|
|
7 6PY -0.02414 0.18545 -0.10052 -0.00927 0.01670
|
|
8 6PZ 0.03945 -0.14889 -0.07634 0.25873 0.01413
|
|
9 7PX 0.25811 0.06056 0.27717 -0.09237 0.03994
|
|
10 7PY -0.02979 0.24237 -0.13323 -0.01121 0.03350
|
|
11 7PZ 0.04303 -0.18648 -0.10010 0.32472 0.02763
|
|
12 8PX 0.13486 0.06622 0.20414 -0.08368 0.17655
|
|
13 8PY 0.01409 0.16401 -0.09398 -0.00517 0.07390
|
|
14 8PZ 0.00579 -0.11272 -0.08276 0.24825 0.14748
|
|
15 9PX 0.00818 0.00590 0.02196 -0.01103 0.18442
|
|
16 9PY 0.00670 0.01555 -0.01018 0.00077 0.15901
|
|
17 9PZ 0.00154 -0.00855 -0.00925 0.03294 0.09302
|
|
18 10D 0 -0.00166 0.00133 -0.00367 0.00246 -0.00001
|
|
19 10D+1 0.00467 -0.00077 0.00261 0.00359 -0.00031
|
|
20 10D-1 0.00065 0.00403 0.00095 0.00112 -0.00029
|
|
21 10D+2 0.00277 0.00596 0.00117 -0.00015 -0.00020
|
|
22 10D-2 -0.00279 0.00180 0.00047 0.00168 -0.00003
|
|
23 11D 0 -0.00143 0.00514 -0.00945 0.00674 -0.00036
|
|
24 11D+1 0.00746 0.00077 0.00537 0.00748 0.01556
|
|
25 11D-1 -0.00015 0.01313 0.00321 0.00587 0.00326
|
|
26 11D+2 0.00705 0.01982 0.00051 -0.00084 0.00992
|
|
27 11D-2 -0.01307 0.00679 0.00232 0.00497 0.00617
|
|
28 12D 0 0.00581 0.00734 -0.00496 0.00575 -0.01778
|
|
29 12D+1 0.00012 0.00839 0.00223 -0.00246 0.02382
|
|
30 12D-1 0.00343 0.00689 -0.00012 -0.00530 0.02035
|
|
31 12D+2 0.00630 0.02134 -0.00394 0.00128 0.01125
|
|
32 12D-2 -0.00344 -0.00316 -0.00791 0.00295 0.04915
|
|
33 13F 0 -0.00105 0.00097 -0.00035 -0.00044 -0.00047
|
|
34 13F+1 -0.00083 -0.00126 -0.00105 0.00241 0.00039
|
|
35 13F-1 0.00019 -0.00222 0.00069 0.00070 -0.00032
|
|
36 13F+2 0.00127 0.00145 0.00210 0.00013 0.00044
|
|
37 13F-2 -0.00007 0.00090 -0.00028 0.00039 -0.00014
|
|
38 13F+3 -0.00193 -0.00017 0.00074 0.00065 0.00014
|
|
39 13F-3 0.00070 -0.00165 0.00145 -0.00003 -0.00011
|
|
40 14F 0 -0.00035 0.00189 0.00099 0.00029 -0.00381
|
|
41 14F+1 -0.00099 0.00052 -0.00011 0.00094 0.00094
|
|
42 14F-1 -0.00088 -0.00208 0.00086 -0.00002 0.00292
|
|
43 14F+2 0.00071 0.00380 0.00196 0.00106 0.00313
|
|
44 14F-2 -0.00072 0.00066 -0.00077 0.00155 0.00713
|
|
45 14F+3 -0.00294 0.00125 0.00093 0.00216 0.00398
|
|
46 14F-3 -0.00139 -0.00229 0.00175 0.00005 0.00638
|
|
47 2 O 1S -0.04710 -0.02833 0.02972 -0.01771 -0.01515
|
|
48 2S 0.12461 0.07633 -0.08029 0.04849 0.03936
|
|
49 3S 0.03702 0.02505 -0.02574 0.01501 0.01014
|
|
50 4S 0.23101 0.13612 -0.14204 0.09217 0.36821
|
|
51 5S 0.04808 0.02012 -0.04682 0.03856 1.40440
|
|
52 6PX 0.21124 -0.04585 -0.22317 -0.07072 -0.01341
|
|
53 6PY -0.02414 -0.18545 0.10052 -0.00927 -0.01670
|
|
54 6PZ -0.03945 -0.14889 -0.07634 -0.25873 0.01413
|
|
55 7PX 0.25811 -0.06056 -0.27717 -0.09237 -0.03994
|
|
56 7PY -0.02979 -0.24237 0.13323 -0.01121 -0.03350
|
|
57 7PZ -0.04303 -0.18648 -0.10010 -0.32472 0.02763
|
|
58 8PX 0.13486 -0.06622 -0.20414 -0.08368 -0.17655
|
|
59 8PY 0.01409 -0.16401 0.09398 -0.00517 -0.07390
|
|
60 8PZ -0.00579 -0.11272 -0.08276 -0.24825 0.14748
|
|
61 9PX 0.00818 -0.00590 -0.02196 -0.01103 -0.18442
|
|
62 9PY 0.00670 -0.01555 0.01018 0.00077 -0.15901
|
|
63 9PZ -0.00154 -0.00855 -0.00925 -0.03294 0.09302
|
|
64 10D 0 0.00166 0.00133 -0.00367 -0.00246 -0.00001
|
|
65 10D+1 0.00467 0.00077 -0.00261 0.00359 0.00031
|
|
66 10D-1 0.00065 -0.00403 -0.00095 0.00112 0.00029
|
|
67 10D+2 -0.00277 0.00596 0.00117 0.00015 -0.00020
|
|
68 10D-2 0.00279 0.00180 0.00047 -0.00168 -0.00003
|
|
69 11D 0 0.00143 0.00514 -0.00945 -0.00674 -0.00036
|
|
70 11D+1 0.00746 -0.00077 -0.00537 0.00748 -0.01556
|
|
71 11D-1 -0.00015 -0.01313 -0.00321 0.00587 -0.00326
|
|
72 11D+2 -0.00705 0.01982 0.00051 0.00084 0.00992
|
|
73 11D-2 0.01307 0.00679 0.00232 -0.00497 0.00617
|
|
74 12D 0 -0.00581 0.00734 -0.00496 -0.00575 -0.01778
|
|
75 12D+1 0.00012 -0.00839 -0.00223 -0.00246 -0.02382
|
|
76 12D-1 0.00343 -0.00689 0.00012 -0.00530 -0.02035
|
|
77 12D+2 -0.00630 0.02134 -0.00394 -0.00128 0.01125
|
|
78 12D-2 0.00344 -0.00316 -0.00791 -0.00295 0.04915
|
|
79 13F 0 0.00105 0.00097 -0.00035 0.00044 -0.00047
|
|
80 13F+1 -0.00083 0.00126 0.00105 0.00241 -0.00039
|
|
81 13F-1 0.00019 0.00222 -0.00069 0.00070 0.00032
|
|
82 13F+2 -0.00127 0.00145 0.00210 -0.00013 0.00044
|
|
83 13F-2 0.00007 0.00090 -0.00028 -0.00039 -0.00014
|
|
84 13F+3 -0.00193 0.00017 -0.00074 0.00065 -0.00014
|
|
85 13F-3 0.00070 0.00165 -0.00145 -0.00003 0.00011
|
|
86 14F 0 0.00035 0.00189 0.00099 -0.00029 -0.00381
|
|
87 14F+1 -0.00099 -0.00052 0.00011 0.00094 -0.00094
|
|
88 14F-1 -0.00088 0.00208 -0.00086 -0.00002 -0.00292
|
|
89 14F+2 -0.00071 0.00380 0.00196 -0.00106 0.00313
|
|
90 14F-2 0.00072 0.00066 -0.00077 -0.00155 0.00713
|
|
91 14F+3 -0.00294 -0.00125 -0.00093 0.00216 -0.00398
|
|
92 14F-3 -0.00139 0.00229 -0.00175 0.00005 -0.00638
|
|
93 3 H 1S 0.08840 0.01552 0.06056 0.04545 -0.00075
|
|
94 2S 0.16844 -0.01902 0.10935 0.08721 -0.20709
|
|
95 3S 0.01877 -0.00283 0.04938 0.04453 -0.99234
|
|
96 4S -0.00417 -0.00012 0.00179 0.00301 -0.96792
|
|
97 5PX -0.00561 0.00064 -0.00049 -0.00711 -0.00082
|
|
98 5PY -0.00332 0.00569 -0.00380 -0.00082 0.00022
|
|
99 5PZ -0.00643 -0.00483 -0.00702 0.00424 -0.00088
|
|
100 6PX -0.01981 0.01135 -0.00349 -0.01934 0.06864
|
|
101 6PY -0.01121 0.01483 -0.00645 -0.00169 -0.00187
|
|
102 6PZ -0.02151 -0.00651 -0.01939 0.01106 0.05130
|
|
103 7PX 0.00660 0.00512 0.00400 -0.00719 0.27417
|
|
104 7PY 0.00299 0.00091 -0.00158 -0.00065 0.02659
|
|
105 7PZ 0.00194 -0.00157 -0.00613 0.00956 0.21288
|
|
106 8D 0 0.00042 0.00210 0.00170 -0.00267 -0.00018
|
|
107 8D+1 0.00389 0.00123 0.00274 0.00012 -0.00401
|
|
108 8D-1 0.00122 -0.00104 0.00150 -0.00001 -0.00053
|
|
109 8D+2 0.00141 0.00023 -0.00010 0.00256 -0.00363
|
|
110 8D-2 0.00129 -0.00244 0.00141 0.00092 -0.00099
|
|
111 9D 0 0.00201 0.00107 0.00238 -0.00504 0.00189
|
|
112 9D+1 0.00235 0.00176 0.00185 -0.00180 -0.03242
|
|
113 9D-1 0.00079 -0.00346 0.00133 0.00066 -0.00387
|
|
114 9D+2 0.00099 -0.00343 -0.00182 0.00071 -0.01501
|
|
115 9D-2 0.00079 -0.00415 0.00254 -0.00065 0.00412
|
|
116 4 H 1S -0.08840 0.01552 0.06056 -0.04545 -0.00075
|
|
117 2S -0.16844 -0.01902 0.10935 -0.08721 -0.20709
|
|
118 3S -0.01877 -0.00283 0.04938 -0.04453 -0.99234
|
|
119 4S 0.00417 -0.00012 0.00179 -0.00301 -0.96792
|
|
120 5PX -0.00561 -0.00064 0.00049 -0.00711 0.00082
|
|
121 5PY -0.00332 -0.00569 0.00380 -0.00082 -0.00022
|
|
122 5PZ 0.00643 -0.00483 -0.00702 -0.00424 -0.00088
|
|
123 6PX -0.01981 -0.01135 0.00349 -0.01934 -0.06864
|
|
124 6PY -0.01121 -0.01483 0.00645 -0.00169 0.00187
|
|
125 6PZ 0.02151 -0.00651 -0.01939 -0.01106 0.05130
|
|
126 7PX 0.00660 -0.00512 -0.00400 -0.00719 -0.27417
|
|
127 7PY 0.00299 -0.00091 0.00158 -0.00065 -0.02659
|
|
128 7PZ -0.00194 -0.00157 -0.00613 -0.00956 0.21288
|
|
129 8D 0 -0.00042 0.00210 0.00170 0.00267 -0.00018
|
|
130 8D+1 0.00389 -0.00123 -0.00274 0.00012 0.00401
|
|
131 8D-1 0.00122 0.00104 -0.00150 -0.00001 0.00053
|
|
132 8D+2 -0.00141 0.00023 -0.00010 -0.00256 -0.00363
|
|
133 8D-2 -0.00129 -0.00244 0.00141 -0.00092 -0.00099
|
|
134 9D 0 -0.00201 0.00107 0.00238 0.00504 0.00189
|
|
135 9D+1 0.00235 -0.00176 -0.00185 -0.00180 0.03242
|
|
136 9D-1 0.00079 0.00346 -0.00133 0.00066 0.00387
|
|
137 9D+2 -0.00099 -0.00343 -0.00182 -0.00071 -0.01501
|
|
138 9D-2 -0.00079 -0.00415 0.00254 0.00065 0.00412
|
|
11 12 13 14 15
|
|
V V V V V
|
|
Eigenvalues -- 0.04172 0.11063 0.13176 0.15753 0.17028
|
|
1 1 O 1S 0.01131 -0.02983 -0.00518 0.03085 0.01873
|
|
2 2S -0.03913 0.04672 0.02976 -0.07436 -0.06581
|
|
3 3S -0.01075 0.01106 0.00982 -0.02635 -0.02590
|
|
4 4S -0.17240 0.92034 -0.71973 0.55299 1.03454
|
|
5 5S -0.40561 6.88843 -3.08895 3.69751 3.34196
|
|
6 6PX -0.01935 -0.02238 0.02317 -0.05796 -0.04661
|
|
7 6PY 0.01411 -0.04201 0.00217 0.05459 -0.02957
|
|
8 6PZ -0.00893 0.00380 0.05400 -0.02822 0.00209
|
|
9 7PX -0.03789 -0.00054 -0.01336 -0.02584 -0.00337
|
|
10 7PY 0.01913 -0.05124 -0.01252 0.07408 -0.04442
|
|
11 7PZ -0.02182 0.02466 0.03919 0.00440 0.02887
|
|
12 8PX -0.19694 0.17860 -0.33271 0.52001 0.48093
|
|
13 8PY -0.24402 -0.78232 0.05183 0.60778 0.25531
|
|
14 8PZ -0.11344 0.11543 -0.19738 0.28760 0.34757
|
|
15 9PX -0.39597 0.44264 -0.78538 1.28809 1.77402
|
|
16 9PY -0.49991 -2.63988 0.62303 0.48340 1.49761
|
|
17 9PZ -0.16858 -0.00185 -1.09634 0.62838 -0.08736
|
|
18 10D 0 -0.00005 0.00118 -0.00017 -0.00167 -0.00035
|
|
19 10D+1 0.00029 0.00044 0.00020 -0.00101 -0.00142
|
|
20 10D-1 0.00008 0.00000 0.00000 0.00072 0.00055
|
|
21 10D+2 0.00001 0.00205 0.00048 -0.00414 -0.00053
|
|
22 10D-2 0.00082 -0.00050 -0.00085 0.00145 -0.00173
|
|
23 11D 0 -0.00316 -0.00219 0.00206 0.00240 -0.00025
|
|
24 11D+1 -0.01055 0.01004 -0.01889 0.03236 0.03231
|
|
25 11D-1 -0.00082 -0.00146 -0.01911 0.00514 -0.00287
|
|
26 11D+2 -0.01418 0.00407 -0.02297 0.03123 0.01139
|
|
27 11D-2 -0.00135 0.00884 0.00031 0.01995 0.02241
|
|
28 12D 0 -0.03443 -0.15396 -0.02671 0.04007 -0.01444
|
|
29 12D+1 -0.03783 0.04824 -0.08508 0.12486 0.11911
|
|
30 12D-1 -0.01639 -0.01607 0.05767 0.02188 0.13850
|
|
31 12D+2 -0.09833 -0.17985 -0.03736 0.21049 0.17312
|
|
32 12D-2 -0.01042 -0.03933 0.01407 0.00266 0.05441
|
|
33 13F 0 0.00013 -0.00078 -0.00004 -0.00043 -0.00114
|
|
34 13F+1 -0.00006 0.00122 0.00014 0.00092 0.00130
|
|
35 13F-1 -0.00025 -0.00127 -0.00110 0.00046 0.00122
|
|
36 13F+2 -0.00018 0.00121 -0.00216 0.00052 -0.00035
|
|
37 13F-2 0.00008 0.00141 -0.00094 0.00112 -0.00013
|
|
38 13F+3 0.00006 0.00112 -0.00100 0.00123 0.00109
|
|
39 13F-3 -0.00018 -0.00090 -0.00210 0.00097 0.00080
|
|
40 14F 0 0.00196 -0.00028 0.00181 -0.00516 -0.00540
|
|
41 14F+1 -0.00137 -0.00138 -0.00237 0.00244 0.00059
|
|
42 14F-1 0.00457 0.01492 0.00397 -0.00845 -0.00421
|
|
43 14F+2 -0.00548 0.00235 -0.00280 0.01274 0.01400
|
|
44 14F-2 -0.00167 -0.00508 0.00403 0.00021 0.01298
|
|
45 14F+3 -0.00163 0.00219 -0.00037 0.00575 0.00304
|
|
46 14F-3 0.00467 0.01490 0.00749 -0.00904 0.00465
|
|
47 2 O 1S -0.01131 0.02983 -0.00518 -0.03085 0.01873
|
|
48 2S 0.03913 -0.04672 0.02976 0.07436 -0.06581
|
|
49 3S 0.01075 -0.01106 0.00982 0.02635 -0.02590
|
|
50 4S 0.17240 -0.92034 -0.71973 -0.55299 1.03454
|
|
51 5S 0.40561 -6.88843 -3.08895 -3.69751 3.34196
|
|
52 6PX -0.01935 -0.02238 -0.02317 -0.05796 0.04661
|
|
53 6PY 0.01411 -0.04201 -0.00217 0.05459 0.02957
|
|
54 6PZ 0.00893 -0.00380 0.05400 0.02822 0.00209
|
|
55 7PX -0.03789 -0.00054 0.01336 -0.02584 0.00337
|
|
56 7PY 0.01913 -0.05124 0.01252 0.07408 0.04442
|
|
57 7PZ 0.02182 -0.02466 0.03919 -0.00440 0.02887
|
|
58 8PX -0.19694 0.17860 0.33271 0.52001 -0.48093
|
|
59 8PY -0.24402 -0.78232 -0.05183 0.60778 -0.25531
|
|
60 8PZ 0.11344 -0.11543 -0.19738 -0.28760 0.34757
|
|
61 9PX -0.39597 0.44264 0.78538 1.28809 -1.77402
|
|
62 9PY -0.49991 -2.63988 -0.62303 0.48340 -1.49761
|
|
63 9PZ 0.16858 0.00185 -1.09634 -0.62838 -0.08736
|
|
64 10D 0 0.00005 -0.00118 -0.00017 0.00167 -0.00035
|
|
65 10D+1 0.00029 0.00044 -0.00020 -0.00101 0.00142
|
|
66 10D-1 0.00008 0.00000 0.00000 0.00072 -0.00055
|
|
67 10D+2 -0.00001 -0.00205 0.00048 0.00414 -0.00053
|
|
68 10D-2 -0.00082 0.00050 -0.00085 -0.00145 -0.00173
|
|
69 11D 0 0.00316 0.00219 0.00206 -0.00240 -0.00025
|
|
70 11D+1 -0.01055 0.01004 0.01889 0.03236 -0.03231
|
|
71 11D-1 -0.00082 -0.00146 0.01911 0.00514 0.00287
|
|
72 11D+2 0.01418 -0.00407 -0.02297 -0.03123 0.01139
|
|
73 11D-2 0.00135 -0.00884 0.00031 -0.01995 0.02241
|
|
74 12D 0 0.03443 0.15396 -0.02671 -0.04007 -0.01444
|
|
75 12D+1 -0.03783 0.04824 0.08508 0.12486 -0.11911
|
|
76 12D-1 -0.01639 -0.01607 -0.05767 0.02188 -0.13850
|
|
77 12D+2 0.09833 0.17985 -0.03736 -0.21049 0.17312
|
|
78 12D-2 0.01042 0.03933 0.01407 -0.00266 0.05441
|
|
79 13F 0 -0.00013 0.00078 -0.00004 0.00043 -0.00114
|
|
80 13F+1 -0.00006 0.00122 -0.00014 0.00092 -0.00130
|
|
81 13F-1 -0.00025 -0.00127 0.00110 0.00046 -0.00122
|
|
82 13F+2 0.00018 -0.00121 -0.00216 -0.00052 -0.00035
|
|
83 13F-2 -0.00008 -0.00141 -0.00094 -0.00112 -0.00013
|
|
84 13F+3 0.00006 0.00112 0.00100 0.00123 -0.00109
|
|
85 13F-3 -0.00018 -0.00090 0.00210 0.00097 -0.00080
|
|
86 14F 0 -0.00196 0.00028 0.00181 0.00516 -0.00540
|
|
87 14F+1 -0.00137 -0.00138 0.00237 0.00244 -0.00059
|
|
88 14F-1 0.00457 0.01492 -0.00397 -0.00845 0.00421
|
|
89 14F+2 0.00548 -0.00235 -0.00280 -0.01274 0.01400
|
|
90 14F-2 0.00167 0.00508 0.00403 -0.00021 0.01298
|
|
91 14F+3 -0.00163 0.00219 0.00037 0.00575 -0.00304
|
|
92 14F-3 0.00467 0.01490 -0.00749 -0.00904 -0.00465
|
|
93 3 H 1S 0.00088 -0.00226 -0.00465 0.01613 0.01133
|
|
94 2S 0.18100 -0.18905 0.25821 -0.51078 -0.62784
|
|
95 3S 1.04741 -1.28704 3.27433 -3.68662 -2.49436
|
|
96 4S 2.31388 0.77734 0.55505 -2.25021 -0.85833
|
|
97 5PX 0.00197 0.00140 -0.00127 0.00632 0.00828
|
|
98 5PY 0.00107 -0.00498 0.00086 0.00416 0.00578
|
|
99 5PZ 0.00123 0.00119 -0.00197 0.00422 0.00415
|
|
100 6PX -0.05757 0.09064 -0.19140 0.23827 0.20911
|
|
101 6PY -0.00988 0.05280 -0.07718 0.09064 -0.02042
|
|
102 6PZ -0.03865 0.06821 -0.11790 0.16549 0.16026
|
|
103 7PX -0.24476 0.15118 -0.76536 1.06460 0.82567
|
|
104 7PY -0.05002 0.18552 -0.62721 0.45770 -0.43566
|
|
105 7PZ -0.20290 0.25689 -0.27468 0.87102 0.86474
|
|
106 8D 0 -0.00032 0.00160 -0.00110 0.00121 0.00081
|
|
107 8D+1 0.00224 -0.00780 0.01255 -0.01188 -0.01065
|
|
108 8D-1 0.00077 -0.00116 0.00354 -0.00403 -0.00052
|
|
109 8D+2 0.00189 -0.00442 0.00787 -0.00828 -0.00868
|
|
110 8D-2 0.00116 -0.00181 0.00451 -0.00590 -0.00208
|
|
111 9D 0 -0.00160 -0.00953 -0.02960 -0.00184 -0.04434
|
|
112 9D+1 0.02135 -0.02978 0.03626 -0.08026 -0.09083
|
|
113 9D-1 0.00467 -0.03204 0.02225 -0.03754 -0.00188
|
|
114 9D+2 0.00788 0.00572 0.02526 -0.02533 -0.09434
|
|
115 9D-2 0.00741 -0.03310 0.06975 -0.05124 0.05733
|
|
116 4 H 1S -0.00088 0.00226 -0.00465 -0.01613 0.01133
|
|
117 2S -0.18100 0.18905 0.25821 0.51078 -0.62784
|
|
118 3S -1.04741 1.28704 3.27433 3.68662 -2.49436
|
|
119 4S -2.31388 -0.77734 0.55505 2.25021 -0.85833
|
|
120 5PX 0.00197 0.00140 0.00127 0.00632 -0.00828
|
|
121 5PY 0.00107 -0.00498 -0.00086 0.00416 -0.00578
|
|
122 5PZ -0.00123 -0.00119 -0.00197 -0.00422 0.00415
|
|
123 6PX -0.05757 0.09064 0.19140 0.23827 -0.20911
|
|
124 6PY -0.00988 0.05280 0.07718 0.09064 0.02042
|
|
125 6PZ 0.03865 -0.06821 -0.11790 -0.16549 0.16026
|
|
126 7PX -0.24476 0.15118 0.76536 1.06460 -0.82567
|
|
127 7PY -0.05002 0.18552 0.62721 0.45770 0.43566
|
|
128 7PZ 0.20290 -0.25689 -0.27468 -0.87102 0.86474
|
|
129 8D 0 0.00032 -0.00160 -0.00110 -0.00121 0.00081
|
|
130 8D+1 0.00224 -0.00780 -0.01255 -0.01188 0.01065
|
|
131 8D-1 0.00077 -0.00116 -0.00354 -0.00403 0.00052
|
|
132 8D+2 -0.00189 0.00442 0.00787 0.00828 -0.00868
|
|
133 8D-2 -0.00116 0.00181 0.00451 0.00590 -0.00208
|
|
134 9D 0 0.00160 0.00953 -0.02960 0.00184 -0.04434
|
|
135 9D+1 0.02135 -0.02978 -0.03626 -0.08026 0.09083
|
|
136 9D-1 0.00467 -0.03204 -0.02225 -0.03754 0.00188
|
|
137 9D+2 -0.00788 -0.00572 0.02526 0.02533 -0.09434
|
|
138 9D-2 -0.00741 0.03310 0.06975 0.05124 0.05733
|
|
16 17 18 19 20
|
|
V V V V V
|
|
Eigenvalues -- 0.18730 0.19416 0.19918 0.22639 0.25140
|
|
1 1 O 1S -0.02516 -0.00469 -0.01204 0.00114 0.00472
|
|
2 2S 0.06341 0.00184 0.03863 0.01196 -0.02380
|
|
3 3S 0.02114 -0.00016 0.01642 0.00506 -0.00862
|
|
4 4S 0.11191 0.24766 -0.37039 0.45834 0.01776
|
|
5 5S -0.54011 3.27600 -0.94074 0.63005 1.06834
|
|
6 6PX 0.02556 0.01869 -0.02963 -0.02058 0.03061
|
|
7 6PY 0.00267 -0.00622 0.02772 -0.03875 -0.00465
|
|
8 6PZ 0.00033 -0.04711 0.02339 -0.03701 -0.01796
|
|
9 7PX -0.00303 0.02283 -0.04683 -0.02513 0.03723
|
|
10 7PY -0.05249 -0.00476 0.02769 -0.05262 0.01156
|
|
11 7PZ -0.00002 -0.03934 0.00237 -0.03863 -0.00724
|
|
12 8PX 0.22399 0.15143 -0.19258 -0.46911 0.63298
|
|
13 8PY 0.04856 -0.08746 -0.07172 -0.53142 -0.01006
|
|
14 8PZ -0.02840 0.07518 -0.12367 -0.63416 -0.47518
|
|
15 9PX 1.17901 -0.08133 1.44287 -0.98540 0.65818
|
|
16 9PY 0.88144 -0.63045 -1.22755 -0.72774 -0.18876
|
|
17 9PZ 0.40609 2.36051 -0.19631 -0.88424 -0.48406
|
|
18 10D 0 -0.00050 0.00109 -0.00122 0.00139 0.00336
|
|
19 10D+1 0.00036 0.00005 0.00100 0.00239 0.00038
|
|
20 10D-1 0.00090 -0.00121 -0.00053 -0.00113 0.00046
|
|
21 10D+2 -0.00252 0.00018 0.00038 0.00268 -0.00173
|
|
22 10D-2 0.00034 0.00042 0.00027 0.00090 0.00030
|
|
23 11D 0 -0.01296 -0.01250 0.02181 -0.00981 -0.00245
|
|
24 11D+1 -0.01909 -0.00591 -0.02057 -0.00055 0.00290
|
|
25 11D-1 -0.01026 0.01405 -0.00228 0.00432 0.00191
|
|
26 11D+2 -0.03056 0.00294 -0.00806 -0.01656 0.01453
|
|
27 11D-2 -0.00314 -0.00947 -0.00120 -0.00638 -0.00126
|
|
28 12D 0 0.09916 0.04037 -0.09465 -0.12127 -0.35000
|
|
29 12D+1 0.14965 0.05422 -0.07224 -0.37587 -0.08531
|
|
30 12D-1 0.03021 -0.12161 -0.08232 -0.00738 -0.04870
|
|
31 12D+2 0.22149 -0.03934 -0.06072 -0.38044 0.20567
|
|
32 12D-2 -0.09250 0.06738 -0.22812 0.00551 0.13495
|
|
33 13F 0 0.00086 0.00078 0.00002 -0.00218 0.00400
|
|
34 13F+1 -0.00113 -0.00248 0.00172 0.00273 0.00552
|
|
35 13F-1 0.00359 -0.00002 -0.00088 0.00012 0.00095
|
|
36 13F+2 -0.00347 0.00152 -0.00132 0.00245 0.00070
|
|
37 13F-2 0.00086 -0.00103 0.00182 0.00027 -0.00078
|
|
38 13F+3 -0.00050 -0.00136 0.00076 0.00092 -0.00269
|
|
39 13F-3 0.00284 0.00000 -0.00078 -0.00150 -0.00168
|
|
40 14F 0 -0.00178 -0.00821 0.00683 0.02045 -0.02787
|
|
41 14F+1 0.00192 0.00568 -0.01132 -0.02636 -0.05088
|
|
42 14F-1 -0.02016 0.00146 0.00220 0.00452 -0.01143
|
|
43 14F+2 0.01339 -0.00949 -0.00602 -0.03265 0.00491
|
|
44 14F-2 -0.01396 0.00465 -0.01930 -0.00626 0.00603
|
|
45 14F+3 -0.00168 0.00620 -0.01762 -0.01242 0.03037
|
|
46 14F-3 -0.01987 0.00514 -0.00413 0.02097 0.01900
|
|
47 2 O 1S -0.02516 0.00469 -0.01204 -0.00114 0.00472
|
|
48 2S 0.06341 -0.00184 0.03863 -0.01196 -0.02380
|
|
49 3S 0.02114 0.00016 0.01642 -0.00506 -0.00862
|
|
50 4S 0.11191 -0.24766 -0.37039 -0.45834 0.01776
|
|
51 5S -0.54011 -3.27600 -0.94074 -0.63005 1.06834
|
|
52 6PX -0.02556 0.01869 0.02963 -0.02058 -0.03061
|
|
53 6PY -0.00267 -0.00622 -0.02772 -0.03875 0.00465
|
|
54 6PZ 0.00033 0.04711 0.02339 0.03701 -0.01796
|
|
55 7PX 0.00303 0.02283 0.04683 -0.02513 -0.03723
|
|
56 7PY 0.05249 -0.00476 -0.02769 -0.05262 -0.01156
|
|
57 7PZ -0.00002 0.03934 0.00237 0.03863 -0.00724
|
|
58 8PX -0.22399 0.15143 0.19258 -0.46911 -0.63298
|
|
59 8PY -0.04856 -0.08746 0.07172 -0.53142 0.01006
|
|
60 8PZ -0.02840 -0.07518 -0.12367 0.63416 -0.47518
|
|
61 9PX -1.17901 -0.08133 -1.44287 -0.98540 -0.65818
|
|
62 9PY -0.88144 -0.63045 1.22755 -0.72774 0.18876
|
|
63 9PZ 0.40609 -2.36051 -0.19631 0.88424 -0.48406
|
|
64 10D 0 -0.00050 -0.00109 -0.00122 -0.00139 0.00336
|
|
65 10D+1 -0.00036 0.00005 -0.00100 0.00239 -0.00038
|
|
66 10D-1 -0.00090 -0.00121 0.00053 -0.00113 -0.00046
|
|
67 10D+2 -0.00252 -0.00018 0.00038 -0.00268 -0.00173
|
|
68 10D-2 0.00034 -0.00042 0.00027 -0.00090 0.00030
|
|
69 11D 0 -0.01296 0.01250 0.02181 0.00981 -0.00245
|
|
70 11D+1 0.01909 -0.00591 0.02057 -0.00055 -0.00290
|
|
71 11D-1 0.01026 0.01405 0.00228 0.00432 -0.00191
|
|
72 11D+2 -0.03056 -0.00294 -0.00806 0.01656 0.01453
|
|
73 11D-2 -0.00314 0.00947 -0.00120 0.00638 -0.00126
|
|
74 12D 0 0.09916 -0.04037 -0.09465 0.12127 -0.35000
|
|
75 12D+1 -0.14965 0.05422 0.07224 -0.37587 0.08531
|
|
76 12D-1 -0.03021 -0.12161 0.08232 -0.00738 0.04870
|
|
77 12D+2 0.22149 0.03934 -0.06072 0.38044 0.20567
|
|
78 12D-2 -0.09250 -0.06738 -0.22812 -0.00551 0.13495
|
|
79 13F 0 0.00086 -0.00078 0.00002 0.00218 0.00400
|
|
80 13F+1 0.00113 -0.00248 -0.00172 0.00273 -0.00552
|
|
81 13F-1 -0.00359 -0.00002 0.00088 0.00012 -0.00095
|
|
82 13F+2 -0.00347 -0.00152 -0.00132 -0.00245 0.00070
|
|
83 13F-2 0.00086 0.00103 0.00182 -0.00027 -0.00078
|
|
84 13F+3 0.00050 -0.00136 -0.00076 0.00092 0.00269
|
|
85 13F-3 -0.00284 0.00000 0.00078 -0.00150 0.00168
|
|
86 14F 0 -0.00178 0.00821 0.00683 -0.02045 -0.02787
|
|
87 14F+1 -0.00192 0.00568 0.01132 -0.02636 0.05088
|
|
88 14F-1 0.02016 0.00146 -0.00220 0.00452 0.01143
|
|
89 14F+2 0.01339 0.00949 -0.00602 0.03265 0.00491
|
|
90 14F-2 -0.01396 -0.00465 -0.01930 0.00626 0.00603
|
|
91 14F+3 0.00168 0.00620 0.01762 -0.01242 -0.03037
|
|
92 14F-3 0.01987 0.00514 0.00413 0.02097 -0.01900
|
|
93 3 H 1S -0.02897 -0.00515 -0.00736 0.03276 -0.00883
|
|
94 2S -0.16901 -0.12361 0.35269 0.85784 -0.23034
|
|
95 3S -0.03429 -1.12017 0.10227 1.12431 -1.01368
|
|
96 4S 0.34116 0.15843 0.44932 0.33583 -0.09810
|
|
97 5PX -0.00868 -0.00003 -0.00439 -0.00029 0.00289
|
|
98 5PY 0.00371 -0.00032 -0.00448 0.00013 -0.00175
|
|
99 5PZ -0.00452 -0.00088 -0.00424 -0.00064 -0.00441
|
|
100 6PX -0.05959 0.04348 -0.09828 -0.09891 -0.10468
|
|
101 6PY 0.02686 0.01267 0.06129 -0.12013 0.00711
|
|
102 6PZ -0.03880 0.02626 -0.04107 0.01180 0.28354
|
|
103 7PX -0.61172 0.39907 -0.43740 0.80797 -0.85972
|
|
104 7PY -0.28490 -0.28776 0.25709 -0.01858 0.14396
|
|
105 7PZ -0.43124 -0.19396 -0.01813 0.80337 1.29752
|
|
106 8D 0 0.00093 -0.00077 0.00311 -0.00448 -0.00615
|
|
107 8D+1 0.00389 -0.00383 0.00441 0.00555 -0.00748
|
|
108 8D-1 -0.00055 0.00000 0.00066 0.00409 -0.00227
|
|
109 8D+2 0.00656 0.00252 0.00546 0.00125 0.00016
|
|
110 8D-2 0.00005 -0.00014 0.00067 0.00834 0.00036
|
|
111 9D 0 -0.04759 0.00590 -0.02494 -0.04077 -0.22671
|
|
112 9D+1 0.10265 0.00994 0.00967 -0.18592 -0.09227
|
|
113 9D-1 0.02035 0.02486 -0.02811 -0.00910 -0.05500
|
|
114 9D+2 0.01011 -0.06626 0.02765 -0.10060 0.18356
|
|
115 9D-2 0.01639 0.00324 -0.03077 -0.02740 0.04072
|
|
116 4 H 1S -0.02897 0.00515 -0.00736 -0.03276 -0.00883
|
|
117 2S -0.16901 0.12361 0.35269 -0.85784 -0.23034
|
|
118 3S -0.03429 1.12017 0.10227 -1.12431 -1.01368
|
|
119 4S 0.34116 -0.15843 0.44932 -0.33583 -0.09810
|
|
120 5PX 0.00868 -0.00003 0.00439 -0.00029 -0.00289
|
|
121 5PY -0.00371 -0.00032 0.00448 0.00013 0.00175
|
|
122 5PZ -0.00452 0.00088 -0.00424 0.00064 -0.00441
|
|
123 6PX 0.05959 0.04348 0.09828 -0.09891 0.10468
|
|
124 6PY -0.02686 0.01267 -0.06129 -0.12013 -0.00711
|
|
125 6PZ -0.03880 -0.02626 -0.04107 -0.01180 0.28354
|
|
126 7PX 0.61172 0.39907 0.43740 0.80797 0.85972
|
|
127 7PY 0.28490 -0.28776 -0.25709 -0.01858 -0.14396
|
|
128 7PZ -0.43124 0.19396 -0.01813 -0.80337 1.29752
|
|
129 8D 0 0.00093 0.00077 0.00311 0.00448 -0.00615
|
|
130 8D+1 -0.00389 -0.00383 -0.00441 0.00555 0.00748
|
|
131 8D-1 0.00055 0.00000 -0.00066 0.00409 0.00227
|
|
132 8D+2 0.00656 -0.00252 0.00546 -0.00125 0.00016
|
|
133 8D-2 0.00005 0.00014 0.00067 -0.00834 0.00036
|
|
134 9D 0 -0.04759 -0.00590 -0.02494 0.04077 -0.22671
|
|
135 9D+1 -0.10265 0.00994 -0.00967 -0.18592 0.09227
|
|
136 9D-1 -0.02035 0.02486 0.02811 -0.00910 0.05500
|
|
137 9D+2 0.01011 0.06626 0.02765 0.10060 0.18356
|
|
138 9D-2 0.01639 -0.00324 -0.03077 0.02740 0.04072
|
|
21 22 23 24 25
|
|
V V V V V
|
|
Eigenvalues -- 0.27558 0.32329 0.34229 0.34394 0.36982
|
|
1 1 O 1S 0.04830 -0.00407 0.01017 -0.00655 -0.01012
|
|
2 2S -0.19215 0.01499 -0.07983 0.03210 0.02362
|
|
3 3S -0.06179 0.00314 -0.03252 0.01650 0.01583
|
|
4 4S 0.48441 0.50848 0.95685 -0.14294 -0.18227
|
|
5 5S 4.86250 0.28721 10.70456 -3.63973 -2.63277
|
|
6 6PX 0.02497 -0.01044 -0.01111 -0.03844 -0.02043
|
|
7 6PY 0.20415 -0.05413 0.03269 -0.01953 0.03572
|
|
8 6PZ -0.00276 0.00878 0.03113 -0.02208 -0.06454
|
|
9 7PX 0.03399 -0.00009 0.04074 -0.07060 -0.06617
|
|
10 7PY 0.28391 -0.06760 0.04959 -0.04198 -0.01203
|
|
11 7PZ 0.00572 0.02106 0.04438 -0.03838 -0.06681
|
|
12 8PX -0.12067 -0.35605 0.14442 -0.72652 -0.61958
|
|
13 8PY -1.35093 -0.71912 0.01521 -0.75893 0.75745
|
|
14 8PZ -0.18786 0.47919 0.64792 -0.65484 -0.80729
|
|
15 9PX -0.53359 -0.89999 -0.18323 -2.34047 0.25717
|
|
16 9PY -2.76873 -0.94903 -1.50133 -1.01752 2.07224
|
|
17 9PZ -0.68156 0.20476 1.59888 -0.90713 -0.97477
|
|
18 10D 0 -0.00162 -0.00098 -0.00007 -0.00100 0.00091
|
|
19 10D+1 0.00129 -0.00112 -0.00228 0.00192 0.00325
|
|
20 10D-1 0.00211 0.00077 -0.00069 0.00356 0.00074
|
|
21 10D+2 -0.00227 0.00224 0.00297 -0.00114 0.00194
|
|
22 10D-2 0.00269 0.00143 -0.00159 0.00176 -0.00201
|
|
23 11D 0 -0.02833 0.00723 -0.01165 -0.01179 -0.00573
|
|
24 11D+1 -0.00447 0.01096 0.03370 -0.02445 -0.04528
|
|
25 11D-1 0.00167 -0.01098 0.01051 -0.01303 -0.01038
|
|
26 11D+2 -0.04539 0.01191 -0.02479 -0.04332 -0.02017
|
|
27 11D-2 0.00465 0.00314 0.00593 -0.01840 0.01441
|
|
28 12D 0 -0.27772 0.31152 -0.03683 0.03549 -0.07426
|
|
29 12D+1 -0.07451 0.10792 0.07251 -0.34132 -0.20696
|
|
30 12D-1 -0.07800 0.01965 0.29620 -0.22046 0.19580
|
|
31 12D+2 -0.52723 -0.27321 -0.32627 0.05598 -0.17375
|
|
32 12D-2 -0.12605 -0.29637 0.36663 -0.29722 0.23545
|
|
33 13F 0 -0.00201 -0.00327 -0.00137 -0.00164 0.00055
|
|
34 13F+1 0.00050 -0.00636 -0.00192 0.00124 0.00058
|
|
35 13F-1 -0.00196 -0.00148 -0.00123 0.00460 -0.00087
|
|
36 13F+2 0.00116 0.00027 0.00208 0.00098 0.00397
|
|
37 13F-2 0.00463 0.00343 -0.00505 0.00257 -0.00172
|
|
38 13F+3 -0.00078 0.00399 0.00361 -0.00216 0.00069
|
|
39 13F-3 -0.00024 0.00193 -0.00195 0.00694 -0.00346
|
|
40 14F 0 0.00788 0.02607 -0.00089 0.02144 0.01127
|
|
41 14F+1 -0.00708 0.04827 0.02380 -0.01580 -0.02273
|
|
42 14F-1 0.02813 0.00760 0.03070 -0.02400 -0.00308
|
|
43 14F+2 -0.00883 0.00732 -0.00312 -0.01893 -0.03651
|
|
44 14F-2 -0.01834 -0.02226 0.04655 -0.03546 0.01927
|
|
45 14F+3 -0.00332 -0.01804 -0.02114 0.00852 -0.02104
|
|
46 14F-3 0.02892 -0.02130 0.05463 -0.04867 0.01528
|
|
47 2 O 1S -0.04830 0.00407 -0.01017 -0.00655 -0.01012
|
|
48 2S 0.19215 -0.01499 0.07983 0.03210 0.02362
|
|
49 3S 0.06179 -0.00314 0.03252 0.01650 0.01583
|
|
50 4S -0.48441 -0.50848 -0.95685 -0.14294 -0.18227
|
|
51 5S -4.86250 -0.28721 -10.70456 -3.63973 -2.63277
|
|
52 6PX 0.02497 -0.01044 -0.01111 0.03844 0.02043
|
|
53 6PY 0.20415 -0.05413 0.03269 0.01953 -0.03572
|
|
54 6PZ 0.00276 -0.00878 -0.03113 -0.02208 -0.06454
|
|
55 7PX 0.03399 -0.00009 0.04074 0.07060 0.06617
|
|
56 7PY 0.28391 -0.06760 0.04959 0.04198 0.01203
|
|
57 7PZ -0.00572 -0.02106 -0.04438 -0.03838 -0.06681
|
|
58 8PX -0.12067 -0.35605 0.14442 0.72652 0.61958
|
|
59 8PY -1.35093 -0.71912 0.01521 0.75893 -0.75745
|
|
60 8PZ 0.18786 -0.47919 -0.64792 -0.65484 -0.80729
|
|
61 9PX -0.53359 -0.89999 -0.18323 2.34047 -0.25717
|
|
62 9PY -2.76873 -0.94903 -1.50133 1.01752 -2.07224
|
|
63 9PZ 0.68156 -0.20476 -1.59888 -0.90713 -0.97477
|
|
64 10D 0 0.00162 0.00098 0.00007 -0.00100 0.00091
|
|
65 10D+1 0.00129 -0.00112 -0.00228 -0.00192 -0.00325
|
|
66 10D-1 0.00211 0.00077 -0.00069 -0.00356 -0.00074
|
|
67 10D+2 0.00227 -0.00224 -0.00297 -0.00114 0.00194
|
|
68 10D-2 -0.00269 -0.00143 0.00159 0.00176 -0.00201
|
|
69 11D 0 0.02833 -0.00723 0.01165 -0.01179 -0.00573
|
|
70 11D+1 -0.00447 0.01096 0.03370 0.02445 0.04528
|
|
71 11D-1 0.00167 -0.01098 0.01051 0.01303 0.01038
|
|
72 11D+2 0.04539 -0.01191 0.02479 -0.04332 -0.02017
|
|
73 11D-2 -0.00465 -0.00314 -0.00593 -0.01840 0.01441
|
|
74 12D 0 0.27772 -0.31152 0.03683 0.03549 -0.07426
|
|
75 12D+1 -0.07451 0.10792 0.07251 0.34132 0.20696
|
|
76 12D-1 -0.07800 0.01965 0.29620 0.22046 -0.19580
|
|
77 12D+2 0.52723 0.27321 0.32627 0.05598 -0.17375
|
|
78 12D-2 0.12605 0.29637 -0.36663 -0.29722 0.23545
|
|
79 13F 0 0.00201 0.00327 0.00137 -0.00164 0.00055
|
|
80 13F+1 0.00050 -0.00636 -0.00192 -0.00124 -0.00058
|
|
81 13F-1 -0.00196 -0.00148 -0.00123 -0.00460 0.00087
|
|
82 13F+2 -0.00116 -0.00027 -0.00208 0.00098 0.00397
|
|
83 13F-2 -0.00463 -0.00343 0.00505 0.00257 -0.00172
|
|
84 13F+3 -0.00078 0.00399 0.00361 0.00216 -0.00069
|
|
85 13F-3 -0.00024 0.00193 -0.00195 -0.00694 0.00346
|
|
86 14F 0 -0.00788 -0.02607 0.00089 0.02144 0.01127
|
|
87 14F+1 -0.00708 0.04827 0.02380 0.01580 0.02273
|
|
88 14F-1 0.02813 0.00760 0.03070 0.02400 0.00308
|
|
89 14F+2 0.00883 -0.00732 0.00312 -0.01893 -0.03651
|
|
90 14F-2 0.01834 0.02226 -0.04655 -0.03546 0.01927
|
|
91 14F+3 -0.00332 -0.01804 -0.02114 -0.00852 0.02104
|
|
92 14F-3 0.02892 -0.02130 0.05463 0.04867 -0.01528
|
|
93 3 H 1S 0.00827 0.01282 -0.00088 0.02207 0.01983
|
|
94 2S 0.27823 0.18357 -0.47655 0.89260 0.60713
|
|
95 3S 1.35541 0.02232 -2.88836 3.76125 3.08236
|
|
96 4S 1.21624 0.23383 0.28478 0.23655 0.08844
|
|
97 5PX 0.00129 -0.00001 0.00304 0.00203 0.00004
|
|
98 5PY 0.00350 -0.00582 0.00592 0.00157 0.00675
|
|
99 5PZ 0.00088 0.00109 0.00080 -0.00050 -0.00086
|
|
100 6PX -0.04795 0.14350 0.27543 -0.27352 -0.17358
|
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101 6PY 0.09945 0.15763 -0.20521 0.13240 -0.28408
|
|
102 6PZ -0.01434 -0.17896 0.04714 -0.10227 -0.04379
|
|
103 7PX -0.40567 1.51391 1.43974 -0.21946 0.00903
|
|
104 7PY 0.51353 1.45305 -1.94220 1.60120 -2.27263
|
|
105 7PZ -0.14758 -1.21309 -0.34255 0.42364 0.73786
|
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106 8D 0 -0.00017 0.00055 0.00382 -0.00234 -0.00469
|
|
107 8D+1 -0.00330 -0.00092 -0.01098 0.01364 0.01141
|
|
108 8D-1 -0.00174 -0.00066 0.00123 0.00134 0.00520
|
|
109 8D+2 -0.00170 -0.00396 -0.00901 0.00937 0.00820
|
|
110 8D-2 -0.00208 -0.00195 0.00018 0.00137 0.00869
|
|
111 9D 0 -0.00477 0.29918 0.08305 -0.03528 -0.09087
|
|
112 9D+1 -0.02124 0.06934 -0.01896 -0.05953 -0.10791
|
|
113 9D-1 -0.06344 -0.10244 0.18915 -0.15087 0.12557
|
|
114 9D+2 0.01535 -0.08097 -0.21890 0.04937 -0.09931
|
|
115 9D-2 -0.08115 -0.20243 0.21237 -0.22004 0.26728
|
|
116 4 H 1S -0.00827 -0.01282 0.00088 0.02207 0.01983
|
|
117 2S -0.27823 -0.18357 0.47655 0.89260 0.60713
|
|
118 3S -1.35541 -0.02232 2.88836 3.76125 3.08236
|
|
119 4S -1.21624 -0.23383 -0.28478 0.23655 0.08844
|
|
120 5PX 0.00129 -0.00001 0.00304 -0.00203 -0.00004
|
|
121 5PY 0.00350 -0.00582 0.00592 -0.00157 -0.00675
|
|
122 5PZ -0.00088 -0.00109 -0.00080 -0.00050 -0.00086
|
|
123 6PX -0.04795 0.14350 0.27543 0.27352 0.17358
|
|
124 6PY 0.09945 0.15763 -0.20521 -0.13240 0.28408
|
|
125 6PZ 0.01434 0.17896 -0.04714 -0.10227 -0.04379
|
|
126 7PX -0.40567 1.51391 1.43974 0.21946 -0.00903
|
|
127 7PY 0.51353 1.45305 -1.94220 -1.60120 2.27263
|
|
128 7PZ 0.14758 1.21309 0.34255 0.42364 0.73786
|
|
129 8D 0 0.00017 -0.00055 -0.00382 -0.00234 -0.00469
|
|
130 8D+1 -0.00330 -0.00092 -0.01098 -0.01364 -0.01141
|
|
131 8D-1 -0.00174 -0.00066 0.00123 -0.00134 -0.00520
|
|
132 8D+2 0.00170 0.00396 0.00901 0.00937 0.00820
|
|
133 8D-2 0.00208 0.00195 -0.00018 0.00137 0.00869
|
|
134 9D 0 0.00477 -0.29918 -0.08305 -0.03528 -0.09087
|
|
135 9D+1 -0.02124 0.06934 -0.01896 0.05953 0.10791
|
|
136 9D-1 -0.06344 -0.10244 0.18915 0.15087 -0.12557
|
|
137 9D+2 -0.01535 0.08097 0.21890 0.04937 -0.09931
|
|
138 9D-2 0.08115 0.20243 -0.21237 -0.22004 0.26728
|
|
26 27 28 29 30
|
|
V V V V V
|
|
Eigenvalues -- 0.37233 0.43444 0.45052 0.61639 0.64448
|
|
1 1 O 1S -0.01165 0.04350 0.01471 -0.01843 0.00067
|
|
2 2S -0.04401 -0.08567 -0.11049 0.05507 0.06832
|
|
3 3S -0.03223 -0.02688 -0.03370 0.02097 0.02806
|
|
4 4S 2.33671 -3.08038 -1.44550 0.19921 -2.52119
|
|
5 5S 13.55218 -5.77500 -3.15260 -3.40165 -3.17811
|
|
6 6PX 0.05423 -0.06461 -0.08542 0.00607 0.03801
|
|
7 6PY -0.12677 -0.02120 -0.09265 -0.04029 -0.03737
|
|
8 6PZ 0.00222 -0.05112 -0.05335 0.03498 -0.00748
|
|
9 7PX 0.14869 -0.23370 -0.18678 -0.06120 0.00402
|
|
10 7PY -0.13254 -0.04223 -0.10676 -0.04119 0.05801
|
|
11 7PZ 0.08564 -0.15857 -0.13991 -0.00946 -0.06743
|
|
12 8PX 1.37176 -0.50110 -0.68756 -1.88174 -2.05510
|
|
13 8PY -1.62647 -0.33416 -1.54351 -2.65667 -0.06385
|
|
14 8PZ 0.54821 -0.44461 -0.22493 -1.65702 -0.43977
|
|
15 9PX 1.03783 -0.80385 -0.83693 -1.33572 -1.46302
|
|
16 9PY -2.78819 -0.46848 -0.96408 -0.70839 -0.33791
|
|
17 9PZ -0.08276 -0.37025 -0.53618 -1.31631 -0.39544
|
|
18 10D 0 0.00578 0.00042 0.00311 0.00636 0.00440
|
|
19 10D+1 -0.00343 -0.00008 0.00418 -0.01358 -0.00635
|
|
20 10D-1 0.00004 0.00227 0.00049 0.00006 -0.00703
|
|
21 10D+2 0.00579 0.00341 0.00735 0.00642 -0.00984
|
|
22 10D-2 -0.00250 0.00170 0.00279 -0.00142 0.00117
|
|
23 11D 0 -0.03107 0.00678 -0.01168 -0.03852 0.03553
|
|
24 11D+1 0.07531 -0.04916 -0.03671 -0.09172 -0.05784
|
|
25 11D-1 -0.00134 -0.01460 -0.01001 -0.01063 0.00796
|
|
26 11D+2 0.02370 -0.02901 -0.05428 -0.13482 -0.03046
|
|
27 11D-2 0.01482 -0.02374 -0.01439 -0.03531 -0.01646
|
|
28 12D 0 -0.28780 -0.01785 -0.16251 -0.41470 0.07083
|
|
29 12D+1 0.19643 0.20090 0.20589 -1.19288 -0.63591
|
|
30 12D-1 -0.06913 -0.02323 -0.06958 0.02115 -0.05416
|
|
31 12D+2 -0.06964 0.09058 -0.10902 -1.28489 -1.30726
|
|
32 12D-2 -0.05067 -0.10609 0.03597 -0.08917 0.37923
|
|
33 13F 0 -0.00163 0.00717 0.00423 -0.00280 0.00006
|
|
34 13F+1 0.00240 -0.00299 -0.00170 0.00455 -0.00471
|
|
35 13F-1 -0.00007 -0.00316 -0.00050 0.00038 -0.01433
|
|
36 13F+2 0.00356 -0.00866 -0.00394 0.00065 0.00561
|
|
37 13F-2 0.00478 -0.00099 -0.00232 0.00277 -0.00695
|
|
38 13F+3 0.00014 -0.00302 -0.00049 0.00122 -0.00062
|
|
39 13F-3 0.00051 -0.00679 -0.00007 -0.00445 -0.00798
|
|
40 14F 0 -0.01581 -0.02007 -0.01871 0.05345 0.03396
|
|
41 14F+1 -0.00342 0.01157 0.01520 -0.06178 0.03167
|
|
42 14F-1 0.02207 0.00897 0.02428 0.02808 0.08352
|
|
43 14F+2 0.02976 0.03560 0.01924 -0.08020 -0.07525
|
|
44 14F-2 -0.01803 -0.01625 0.00156 -0.02142 0.04441
|
|
45 14F+3 0.02425 0.01252 0.01451 -0.04155 -0.03525
|
|
46 14F-3 0.02739 0.01149 0.01630 0.06212 0.05795
|
|
47 2 O 1S 0.01165 0.04350 -0.01471 0.01843 0.00067
|
|
48 2S 0.04401 -0.08567 0.11049 -0.05507 0.06832
|
|
49 3S 0.03223 -0.02688 0.03370 -0.02097 0.02806
|
|
50 4S -2.33671 -3.08038 1.44550 -0.19921 -2.52119
|
|
51 5S -13.55218 -5.77500 3.15260 3.40165 -3.17811
|
|
52 6PX 0.05423 0.06461 -0.08542 0.00607 -0.03801
|
|
53 6PY -0.12677 0.02120 -0.09265 -0.04029 0.03737
|
|
54 6PZ -0.00222 -0.05112 0.05335 -0.03498 -0.00748
|
|
55 7PX 0.14869 0.23370 -0.18678 -0.06120 -0.00402
|
|
56 7PY -0.13254 0.04223 -0.10676 -0.04119 -0.05801
|
|
57 7PZ -0.08564 -0.15857 0.13991 0.00946 -0.06743
|
|
58 8PX 1.37176 0.50110 -0.68756 -1.88174 2.05510
|
|
59 8PY -1.62647 0.33416 -1.54351 -2.65667 0.06385
|
|
60 8PZ -0.54821 -0.44461 0.22493 1.65702 -0.43977
|
|
61 9PX 1.03783 0.80385 -0.83693 -1.33572 1.46302
|
|
62 9PY -2.78819 0.46848 -0.96408 -0.70839 0.33791
|
|
63 9PZ 0.08276 -0.37025 0.53618 1.31631 -0.39544
|
|
64 10D 0 -0.00578 0.00042 -0.00311 -0.00636 0.00440
|
|
65 10D+1 -0.00343 0.00008 0.00418 -0.01358 0.00635
|
|
66 10D-1 0.00004 -0.00227 0.00049 0.00006 0.00703
|
|
67 10D+2 -0.00579 0.00341 -0.00735 -0.00642 -0.00984
|
|
68 10D-2 0.00250 0.00170 -0.00279 0.00142 0.00117
|
|
69 11D 0 0.03107 0.00678 0.01168 0.03852 0.03553
|
|
70 11D+1 0.07531 0.04916 -0.03671 -0.09172 0.05784
|
|
71 11D-1 -0.00134 0.01460 -0.01001 -0.01063 -0.00796
|
|
72 11D+2 -0.02370 -0.02901 0.05428 0.13482 -0.03046
|
|
73 11D-2 -0.01482 -0.02374 0.01439 0.03531 -0.01646
|
|
74 12D 0 0.28780 -0.01785 0.16251 0.41470 0.07083
|
|
75 12D+1 0.19643 -0.20090 0.20589 -1.19288 0.63591
|
|
76 12D-1 -0.06913 0.02323 -0.06958 0.02115 0.05416
|
|
77 12D+2 0.06964 0.09058 0.10902 1.28489 -1.30726
|
|
78 12D-2 0.05067 -0.10609 -0.03597 0.08917 0.37923
|
|
79 13F 0 0.00163 0.00717 -0.00423 0.00280 0.00006
|
|
80 13F+1 0.00240 0.00299 -0.00170 0.00455 0.00471
|
|
81 13F-1 -0.00007 0.00316 -0.00050 0.00038 0.01433
|
|
82 13F+2 -0.00356 -0.00866 0.00394 -0.00065 0.00561
|
|
83 13F-2 -0.00478 -0.00099 0.00232 -0.00277 -0.00695
|
|
84 13F+3 0.00014 0.00302 -0.00049 0.00122 0.00062
|
|
85 13F-3 0.00051 0.00679 -0.00007 -0.00445 0.00798
|
|
86 14F 0 0.01581 -0.02007 0.01871 -0.05345 0.03396
|
|
87 14F+1 -0.00342 -0.01157 0.01520 -0.06178 -0.03167
|
|
88 14F-1 0.02207 -0.00897 0.02428 0.02808 -0.08352
|
|
89 14F+2 -0.02976 0.03560 -0.01924 0.08020 -0.07525
|
|
90 14F-2 0.01803 -0.01625 -0.00156 0.02142 0.04441
|
|
91 14F+3 0.02425 -0.01252 0.01451 -0.04155 0.03525
|
|
92 14F-3 0.02739 -0.01149 0.01630 0.06212 -0.05795
|
|
93 3 H 1S 0.00335 0.02915 0.05330 -0.10102 -0.08950
|
|
94 2S -1.14761 0.32289 0.14929 2.22309 1.41731
|
|
95 3S -5.01220 7.16079 7.15086 6.17731 4.43662
|
|
96 4S -0.25264 0.74711 1.41074 0.79936 0.15782
|
|
97 5PX 0.00713 0.01145 0.01609 -0.00717 -0.00568
|
|
98 5PY -0.00729 -0.00240 -0.00214 0.00169 -0.00520
|
|
99 5PZ 0.00440 0.00801 0.01184 -0.01045 0.01134
|
|
100 6PX 0.36079 -0.38677 -0.25750 -0.61706 -0.27464
|
|
101 6PY 0.24368 0.02996 0.02072 -0.30229 -0.25936
|
|
102 6PZ 0.33084 -0.27138 -0.19661 -0.28509 -0.46716
|
|
103 7PX 0.52647 -2.54803 -2.70139 -0.77388 -0.09609
|
|
104 7PY 0.74323 -0.34653 -0.77093 -0.31348 -0.39274
|
|
105 7PZ 1.24032 -1.90452 -1.66893 -0.21712 -0.81775
|
|
106 8D 0 0.00176 0.00028 0.00254 -0.00874 -0.00089
|
|
107 8D+1 -0.02762 0.02373 0.01108 0.02511 0.02145
|
|
108 8D-1 -0.00902 0.00176 0.00096 0.00996 0.01203
|
|
109 8D+2 -0.01677 0.01939 0.00952 0.01197 0.00154
|
|
110 8D-2 -0.01184 0.00348 -0.00011 0.01938 0.00999
|
|
111 9D 0 -0.05045 -0.01031 -0.02185 -0.08442 0.36988
|
|
112 9D+1 -0.11779 0.36332 0.30605 -0.30209 -0.07035
|
|
113 9D-1 -0.08580 0.05994 0.06573 0.06701 0.03536
|
|
114 9D+2 0.04193 0.26215 0.19515 -0.10178 -0.08374
|
|
115 9D-2 -0.10681 0.05178 0.12018 0.01392 0.15455
|
|
116 4 H 1S -0.00335 0.02915 -0.05330 0.10102 -0.08950
|
|
117 2S 1.14761 0.32289 -0.14929 -2.22309 1.41731
|
|
118 3S 5.01220 7.16079 -7.15086 -6.17731 4.43662
|
|
119 4S 0.25264 0.74711 -1.41074 -0.79936 0.15782
|
|
120 5PX 0.00713 -0.01145 0.01609 -0.00717 0.00568
|
|
121 5PY -0.00729 0.00240 -0.00214 0.00169 0.00520
|
|
122 5PZ -0.00440 0.00801 -0.01184 0.01045 0.01134
|
|
123 6PX 0.36079 0.38677 -0.25750 -0.61706 0.27464
|
|
124 6PY 0.24368 -0.02996 0.02072 -0.30229 0.25936
|
|
125 6PZ -0.33084 -0.27138 0.19661 0.28509 -0.46716
|
|
126 7PX 0.52647 2.54803 -2.70139 -0.77388 0.09609
|
|
127 7PY 0.74323 0.34653 -0.77093 -0.31348 0.39274
|
|
128 7PZ -1.24032 -1.90452 1.66893 0.21712 -0.81775
|
|
129 8D 0 -0.00176 0.00028 -0.00254 0.00874 -0.00089
|
|
130 8D+1 -0.02762 -0.02373 0.01108 0.02511 -0.02145
|
|
131 8D-1 -0.00902 -0.00176 0.00096 0.00996 -0.01203
|
|
132 8D+2 0.01677 0.01939 -0.00952 -0.01197 0.00154
|
|
133 8D-2 0.01184 0.00348 0.00011 -0.01938 0.00999
|
|
134 9D 0 0.05045 -0.01031 0.02185 0.08442 0.36988
|
|
135 9D+1 -0.11779 -0.36332 0.30605 -0.30209 0.07035
|
|
136 9D-1 -0.08580 -0.05994 0.06573 0.06701 -0.03536
|
|
137 9D+2 -0.04193 0.26215 -0.19515 0.10178 -0.08374
|
|
138 9D-2 0.10681 0.05178 -0.12018 -0.01392 0.15455
|
|
31 32 33 34 35
|
|
V V V V V
|
|
Eigenvalues -- 0.69957 0.72341 0.76532 0.78132 0.78681
|
|
1 1 O 1S 0.00745 0.02848 -0.00678 0.01084 -0.02087
|
|
2 2S -0.03175 -0.00229 0.04079 0.03033 -0.01448
|
|
3 3S -0.01671 -0.00525 0.00295 0.00748 -0.00112
|
|
4 4S 1.29669 -2.17169 0.59527 0.04905 1.48091
|
|
5 5S 0.79738 -1.85176 -0.64256 -2.62992 3.76668
|
|
6 6PX -0.00516 0.01158 0.05003 0.05754 -0.01271
|
|
7 6PY 0.03134 0.04869 0.01659 0.07579 -0.08818
|
|
8 6PZ -0.00924 -0.02587 -0.01143 0.00358 0.05172
|
|
9 7PX -0.00820 -0.00489 0.09253 0.03299 0.01223
|
|
10 7PY -0.03775 0.06371 0.02298 0.01033 -0.13771
|
|
11 7PZ 0.02071 -0.07793 -0.03805 -0.04212 0.09825
|
|
12 8PX 0.05406 1.14166 0.41771 -0.45280 0.15139
|
|
13 8PY 0.19779 4.17004 0.62064 -1.47982 -1.54497
|
|
14 8PZ 1.42224 0.33846 0.56097 -0.65140 -1.29903
|
|
15 9PX -0.05096 0.46494 0.26748 -1.48718 0.24336
|
|
16 9PY 0.49150 1.73593 0.84735 -0.60302 -0.81140
|
|
17 9PZ 0.68068 0.27825 -0.47284 -0.41617 0.08685
|
|
18 10D 0 0.01483 0.00039 -0.00179 0.00823 -0.00857
|
|
19 10D+1 0.00249 -0.01294 -0.01358 -0.01080 0.00867
|
|
20 10D-1 0.00494 0.00065 0.02244 -0.00403 -0.00592
|
|
21 10D+2 0.00108 0.00428 0.00368 0.01131 0.00179
|
|
22 10D-2 0.00060 0.01036 -0.00700 0.00118 0.00644
|
|
23 11D 0 0.01279 -0.01458 0.00627 -0.03049 -0.03306
|
|
24 11D+1 0.04967 0.05293 0.04306 -0.03095 -0.05752
|
|
25 11D-1 0.00866 0.02042 -0.03194 -0.06422 0.01684
|
|
26 11D+2 -0.03056 0.02270 -0.01189 -0.07070 -0.00923
|
|
27 11D-2 0.00122 0.04825 0.05194 -0.04811 0.00845
|
|
28 12D 0 1.22113 0.27023 0.04966 0.43162 -1.34591
|
|
29 12D+1 0.69086 -0.05113 -0.17098 -0.60220 -0.46722
|
|
30 12D-1 0.28295 0.36517 0.75075 -0.54232 -0.25122
|
|
31 12D+2 0.15750 1.43303 0.16166 0.81859 -0.41937
|
|
32 12D-2 -0.20166 0.89887 -0.01277 -0.72795 0.42251
|
|
33 13F 0 -0.00525 0.00585 -0.00249 -0.00204 0.00155
|
|
34 13F+1 -0.01100 0.00298 -0.00018 -0.00019 0.01358
|
|
35 13F-1 0.00196 0.00455 0.00101 0.00620 -0.00588
|
|
36 13F+2 -0.00293 -0.00098 -0.00084 -0.00644 0.00513
|
|
37 13F-2 0.00187 -0.00772 -0.00273 0.00284 -0.00410
|
|
38 13F+3 0.00509 -0.00174 0.00417 -0.00752 -0.00575
|
|
39 13F-3 0.00993 0.00259 -0.00667 0.01397 -0.00331
|
|
40 14F 0 0.03398 -0.05701 0.00908 0.02883 -0.02851
|
|
41 14F+1 0.12038 -0.02424 0.01120 -0.00769 -0.12945
|
|
42 14F-1 -0.01637 -0.03826 0.00573 -0.06644 0.03672
|
|
43 14F+2 0.03186 0.01649 0.01495 0.01127 -0.06277
|
|
44 14F-2 -0.00467 0.07630 0.05350 -0.07727 0.02402
|
|
45 14F+3 -0.04345 0.02189 -0.03271 0.06202 0.03280
|
|
46 14F-3 -0.07180 0.00485 0.04841 -0.13963 0.06548
|
|
47 2 O 1S 0.00745 -0.02848 -0.00678 0.01084 0.02087
|
|
48 2S -0.03175 0.00229 0.04079 0.03033 0.01448
|
|
49 3S -0.01671 0.00525 0.00295 0.00748 0.00112
|
|
50 4S 1.29669 2.17169 0.59527 0.04905 -1.48091
|
|
51 5S 0.79738 1.85176 -0.64256 -2.62992 -3.76668
|
|
52 6PX 0.00516 0.01158 -0.05003 -0.05754 -0.01271
|
|
53 6PY -0.03134 0.04869 -0.01659 -0.07579 -0.08818
|
|
54 6PZ -0.00924 0.02587 -0.01143 0.00358 -0.05172
|
|
55 7PX 0.00820 -0.00489 -0.09253 -0.03299 0.01223
|
|
56 7PY 0.03775 0.06371 -0.02298 -0.01033 -0.13771
|
|
57 7PZ 0.02071 0.07793 -0.03805 -0.04212 -0.09825
|
|
58 8PX -0.05406 1.14166 -0.41771 0.45280 0.15139
|
|
59 8PY -0.19779 4.17004 -0.62064 1.47982 -1.54497
|
|
60 8PZ 1.42224 -0.33846 0.56097 -0.65140 1.29903
|
|
61 9PX 0.05096 0.46494 -0.26748 1.48718 0.24336
|
|
62 9PY -0.49150 1.73593 -0.84735 0.60302 -0.81140
|
|
63 9PZ 0.68068 -0.27825 -0.47284 -0.41617 -0.08685
|
|
64 10D 0 0.01483 -0.00039 -0.00179 0.00823 0.00857
|
|
65 10D+1 -0.00249 -0.01294 0.01358 0.01080 0.00867
|
|
66 10D-1 -0.00494 0.00065 -0.02244 0.00403 -0.00592
|
|
67 10D+2 0.00108 -0.00428 0.00368 0.01131 -0.00179
|
|
68 10D-2 0.00060 -0.01036 -0.00700 0.00118 -0.00644
|
|
69 11D 0 0.01279 0.01458 0.00627 -0.03049 0.03306
|
|
70 11D+1 -0.04967 0.05293 -0.04306 0.03095 -0.05752
|
|
71 11D-1 -0.00866 0.02042 0.03194 0.06422 0.01684
|
|
72 11D+2 -0.03056 -0.02270 -0.01189 -0.07070 0.00923
|
|
73 11D-2 0.00122 -0.04825 0.05194 -0.04811 -0.00845
|
|
74 12D 0 1.22113 -0.27023 0.04966 0.43162 1.34591
|
|
75 12D+1 -0.69086 -0.05113 0.17098 0.60220 -0.46722
|
|
76 12D-1 -0.28295 0.36517 -0.75075 0.54232 -0.25122
|
|
77 12D+2 0.15750 -1.43303 0.16166 0.81859 0.41937
|
|
78 12D-2 -0.20166 -0.89887 -0.01277 -0.72795 -0.42251
|
|
79 13F 0 -0.00525 -0.00585 -0.00249 -0.00204 -0.00155
|
|
80 13F+1 0.01100 0.00298 0.00018 0.00019 0.01358
|
|
81 13F-1 -0.00196 0.00455 -0.00101 -0.00620 -0.00588
|
|
82 13F+2 -0.00293 0.00098 -0.00084 -0.00644 -0.00513
|
|
83 13F-2 0.00187 0.00772 -0.00273 0.00284 0.00410
|
|
84 13F+3 -0.00509 -0.00174 -0.00417 0.00752 -0.00575
|
|
85 13F-3 -0.00993 0.00259 0.00667 -0.01397 -0.00331
|
|
86 14F 0 0.03398 0.05701 0.00908 0.02883 0.02851
|
|
87 14F+1 -0.12038 -0.02424 -0.01120 0.00769 -0.12945
|
|
88 14F-1 0.01637 -0.03826 -0.00573 0.06644 0.03672
|
|
89 14F+2 0.03186 -0.01649 0.01495 0.01127 0.06277
|
|
90 14F-2 -0.00467 -0.07630 0.05350 -0.07727 -0.02402
|
|
91 14F+3 0.04345 0.02189 0.03271 -0.06202 0.03280
|
|
92 14F-3 0.07180 0.00485 -0.04841 0.13963 0.06548
|
|
93 3 H 1S 0.03722 0.03252 -0.03750 -0.05346 0.01451
|
|
94 2S -0.66021 -1.11916 -0.96638 0.72794 0.63147
|
|
95 3S -1.28826 -2.11017 1.12375 2.74422 0.36750
|
|
96 4S -0.05357 -0.44924 -0.06949 0.13440 0.21558
|
|
97 5PX -0.02069 0.01047 0.01131 0.00017 0.00574
|
|
98 5PY 0.01327 0.03547 0.01674 -0.01625 0.00621
|
|
99 5PZ 0.02802 -0.00704 0.00652 -0.01025 -0.02753
|
|
100 6PX 0.46498 0.11419 0.07444 -0.47453 -0.30613
|
|
101 6PY 0.04383 -0.31924 -0.23521 0.32996 -0.22270
|
|
102 6PZ -0.34687 0.26615 -0.03143 -0.21823 0.40200
|
|
103 7PX 0.94238 0.11257 0.11282 -0.35106 -0.87719
|
|
104 7PY -0.06690 -1.33333 -0.94945 1.82191 -0.90754
|
|
105 7PZ -1.10630 0.73313 0.22528 0.05867 0.94661
|
|
106 8D 0 0.01191 -0.00236 0.00619 -0.00117 -0.00843
|
|
107 8D+1 0.00004 -0.00042 0.00144 0.02715 -0.00991
|
|
108 8D-1 -0.00136 -0.00068 0.00094 0.00078 0.00952
|
|
109 8D+2 -0.00680 -0.00034 -0.00773 0.01790 0.00999
|
|
110 8D-2 -0.00853 -0.00251 0.01228 -0.00677 0.01296
|
|
111 9D 0 0.48252 -0.21472 -0.05592 -0.07862 -0.65677
|
|
112 9D+1 0.31663 0.02908 -0.05645 -0.02260 -0.33344
|
|
113 9D-1 0.13814 0.35690 0.21964 -0.51077 -0.12382
|
|
114 9D+2 -0.40431 0.03416 -0.18590 0.15190 -0.01640
|
|
115 9D-2 -0.05050 0.60716 0.09464 -0.55568 0.26117
|
|
116 4 H 1S 0.03722 -0.03252 -0.03750 -0.05346 -0.01451
|
|
117 2S -0.66021 1.11916 -0.96638 0.72794 -0.63147
|
|
118 3S -1.28826 2.11017 1.12375 2.74422 -0.36750
|
|
119 4S -0.05357 0.44924 -0.06949 0.13440 -0.21558
|
|
120 5PX 0.02069 0.01047 -0.01131 -0.00017 0.00574
|
|
121 5PY -0.01327 0.03547 -0.01674 0.01625 0.00621
|
|
122 5PZ 0.02802 0.00704 0.00652 -0.01025 0.02753
|
|
123 6PX -0.46498 0.11419 -0.07444 0.47453 -0.30613
|
|
124 6PY -0.04383 -0.31924 0.23521 -0.32996 -0.22270
|
|
125 6PZ -0.34687 -0.26615 -0.03143 -0.21823 -0.40200
|
|
126 7PX -0.94238 0.11257 -0.11282 0.35106 -0.87719
|
|
127 7PY 0.06690 -1.33333 0.94945 -1.82191 -0.90754
|
|
128 7PZ -1.10630 -0.73313 0.22528 0.05867 -0.94661
|
|
129 8D 0 0.01191 0.00236 0.00619 -0.00117 0.00843
|
|
130 8D+1 -0.00004 -0.00042 -0.00144 -0.02715 -0.00991
|
|
131 8D-1 0.00136 -0.00068 -0.00094 -0.00078 0.00952
|
|
132 8D+2 -0.00680 0.00034 -0.00773 0.01790 -0.00999
|
|
133 8D-2 -0.00853 0.00251 0.01228 -0.00677 -0.01296
|
|
134 9D 0 0.48252 0.21472 -0.05592 -0.07862 0.65677
|
|
135 9D+1 -0.31663 0.02908 0.05645 0.02260 -0.33344
|
|
136 9D-1 -0.13814 0.35690 -0.21964 0.51077 -0.12382
|
|
137 9D+2 -0.40431 -0.03416 -0.18590 0.15190 0.01640
|
|
138 9D-2 -0.05050 -0.60716 0.09464 -0.55568 -0.26117
|
|
36 37 38 39 40
|
|
V V V V V
|
|
Eigenvalues -- 0.79527 0.80625 0.83672 0.86309 0.90267
|
|
1 1 O 1S -0.01742 0.01724 -0.01997 0.02093 -0.00539
|
|
2 2S -0.00010 -0.02418 0.00146 -0.03014 0.01058
|
|
3 3S -0.00486 0.00640 -0.00212 0.00967 0.00712
|
|
4 4S 1.13469 -2.19233 1.51740 -2.29511 -0.11927
|
|
5 5S 3.55287 -2.13435 4.30273 -0.37118 -0.45239
|
|
6 6PX 0.00874 0.10320 0.03684 -0.02787 0.02620
|
|
7 6PY -0.03386 -0.02588 -0.06173 -0.01818 -0.00521
|
|
8 6PZ 0.03820 -0.03931 -0.09994 0.02458 -0.00890
|
|
9 7PX 0.03811 0.09774 0.13974 -0.13142 -0.00080
|
|
10 7PY -0.04428 -0.04342 -0.11331 -0.04418 -0.01350
|
|
11 7PZ 0.07505 -0.15547 -0.15921 -0.01591 -0.01897
|
|
12 8PX -0.26104 -0.99058 -0.69508 -2.26800 -1.09794
|
|
13 8PY -0.26983 -1.04655 -0.15837 -0.48269 -0.87909
|
|
14 8PZ 1.03602 0.05302 -0.34075 -1.33681 0.46773
|
|
15 9PX -0.51933 0.04795 -0.04933 -0.11972 -0.47007
|
|
16 9PY -0.57586 -0.90971 -0.49990 -0.22921 -0.21548
|
|
17 9PZ 1.17324 -0.06677 0.01560 -0.00031 0.30495
|
|
18 10D 0 0.01198 -0.01423 -0.00833 0.00562 -0.00977
|
|
19 10D+1 0.00530 0.00578 0.00256 -0.00011 -0.00621
|
|
20 10D-1 -0.00916 0.00033 0.01074 0.00651 -0.00158
|
|
21 10D+2 -0.00354 -0.00012 0.00248 -0.00071 0.00482
|
|
22 10D-2 0.01482 -0.00649 -0.00556 0.00487 0.00484
|
|
23 11D 0 -0.02504 0.08568 0.03518 -0.02055 0.06452
|
|
24 11D+1 0.00162 -0.05368 0.01200 -0.06480 0.00806
|
|
25 11D-1 0.05554 -0.03265 -0.00005 -0.03271 -0.00604
|
|
26 11D+2 -0.05004 -0.04519 -0.05321 -0.04019 -0.05300
|
|
27 11D-2 -0.01095 -0.04569 0.06112 -0.03671 -0.02628
|
|
28 12D 0 0.59611 0.09794 -0.18353 0.14571 -0.09983
|
|
29 12D+1 0.23591 -0.06371 0.01868 -1.41371 -0.16809
|
|
30 12D-1 -0.40029 -0.39560 1.71278 -0.11547 0.26693
|
|
31 12D+2 -0.80361 -0.62941 -0.92520 -0.69590 -0.38867
|
|
32 12D-2 0.78137 -1.56565 0.34635 0.53725 -0.22016
|
|
33 13F 0 0.00274 -0.00494 -0.01157 -0.01203 0.00117
|
|
34 13F+1 -0.00887 -0.00327 -0.00167 0.00174 -0.00191
|
|
35 13F-1 0.00318 -0.00134 -0.00458 -0.00233 -0.01407
|
|
36 13F+2 0.00584 -0.00201 -0.00722 0.01119 0.00183
|
|
37 13F-2 -0.00745 0.00891 -0.00854 -0.00507 -0.00338
|
|
38 13F+3 0.00102 0.00827 0.00798 -0.00982 0.00052
|
|
39 13F-3 -0.00577 -0.00068 -0.00610 -0.00506 0.00912
|
|
40 14F 0 -0.01918 0.06229 0.09453 0.09570 0.00454
|
|
41 14F+1 0.07295 0.03611 0.03767 -0.03428 0.01457
|
|
42 14F-1 0.01379 0.01762 0.05978 0.00978 0.08269
|
|
43 14F+2 -0.05450 -0.01583 0.05550 -0.12078 -0.02542
|
|
44 14F-2 0.06759 -0.10260 0.07908 0.02016 0.00567
|
|
45 14F+3 -0.02958 -0.10750 -0.07342 0.02552 -0.01257
|
|
46 14F-3 0.08870 -0.03963 0.08433 0.00708 -0.05498
|
|
47 2 O 1S 0.01742 0.01724 0.01997 0.02093 0.00539
|
|
48 2S 0.00010 -0.02418 -0.00146 -0.03014 -0.01058
|
|
49 3S 0.00486 0.00640 0.00212 0.00967 -0.00712
|
|
50 4S -1.13469 -2.19233 -1.51740 -2.29511 0.11927
|
|
51 5S -3.55287 -2.13435 -4.30273 -0.37118 0.45239
|
|
52 6PX 0.00874 -0.10320 0.03684 0.02787 0.02620
|
|
53 6PY -0.03386 0.02588 -0.06173 0.01818 -0.00521
|
|
54 6PZ -0.03820 -0.03931 0.09994 0.02458 0.00890
|
|
55 7PX 0.03811 -0.09774 0.13974 0.13142 -0.00080
|
|
56 7PY -0.04428 0.04342 -0.11331 0.04418 -0.01350
|
|
57 7PZ -0.07505 -0.15547 0.15921 -0.01591 0.01897
|
|
58 8PX -0.26104 0.99058 -0.69508 2.26800 -1.09794
|
|
59 8PY -0.26983 1.04655 -0.15837 0.48269 -0.87909
|
|
60 8PZ -1.03602 0.05302 0.34075 -1.33681 -0.46773
|
|
61 9PX -0.51933 -0.04795 -0.04933 0.11972 -0.47007
|
|
62 9PY -0.57586 0.90971 -0.49990 0.22921 -0.21548
|
|
63 9PZ -1.17324 -0.06677 -0.01560 -0.00031 -0.30495
|
|
64 10D 0 -0.01198 -0.01423 0.00833 0.00562 0.00977
|
|
65 10D+1 0.00530 -0.00578 0.00256 0.00011 -0.00621
|
|
66 10D-1 -0.00916 -0.00033 0.01074 -0.00651 -0.00158
|
|
67 10D+2 0.00354 -0.00012 -0.00248 -0.00071 -0.00482
|
|
68 10D-2 -0.01482 -0.00649 0.00556 0.00487 -0.00484
|
|
69 11D 0 0.02504 0.08568 -0.03518 -0.02055 -0.06452
|
|
70 11D+1 0.00162 0.05368 0.01200 0.06480 0.00806
|
|
71 11D-1 0.05554 0.03265 -0.00005 0.03271 -0.00604
|
|
72 11D+2 0.05004 -0.04519 0.05321 -0.04019 0.05300
|
|
73 11D-2 0.01095 -0.04569 -0.06112 -0.03671 0.02628
|
|
74 12D 0 -0.59611 0.09794 0.18353 0.14571 0.09983
|
|
75 12D+1 0.23591 0.06371 0.01868 1.41371 -0.16809
|
|
76 12D-1 -0.40029 0.39560 1.71278 0.11547 0.26693
|
|
77 12D+2 0.80361 -0.62941 0.92520 -0.69590 0.38867
|
|
78 12D-2 -0.78137 -1.56565 -0.34635 0.53725 0.22016
|
|
79 13F 0 -0.00274 -0.00494 0.01157 -0.01203 -0.00117
|
|
80 13F+1 -0.00887 0.00327 -0.00167 -0.00174 -0.00191
|
|
81 13F-1 0.00318 0.00134 -0.00458 0.00233 -0.01407
|
|
82 13F+2 -0.00584 -0.00201 0.00722 0.01119 -0.00183
|
|
83 13F-2 0.00745 0.00891 0.00854 -0.00507 0.00338
|
|
84 13F+3 0.00102 -0.00827 0.00798 0.00982 0.00052
|
|
85 13F-3 -0.00577 0.00068 -0.00610 0.00506 0.00912
|
|
86 14F 0 0.01918 0.06229 -0.09453 0.09570 -0.00454
|
|
87 14F+1 0.07295 -0.03611 0.03767 0.03428 0.01457
|
|
88 14F-1 0.01379 -0.01762 0.05978 -0.00978 0.08269
|
|
89 14F+2 0.05450 -0.01583 -0.05550 -0.12078 0.02542
|
|
90 14F-2 -0.06759 -0.10260 -0.07908 0.02016 -0.00567
|
|
91 14F+3 -0.02958 0.10750 -0.07342 -0.02552 -0.01257
|
|
92 14F-3 0.08870 0.03963 0.08433 -0.00708 -0.05498
|
|
93 3 H 1S -0.01092 0.00706 -0.00272 0.00092 -0.02181
|
|
94 2S -0.38858 1.62219 0.28048 3.45257 0.61559
|
|
95 3S -0.08773 2.54985 -1.47005 0.01018 1.51821
|
|
96 4S 0.26320 0.27774 0.05792 0.10382 0.23662
|
|
97 5PX -0.01431 -0.01614 -0.01017 -0.02919 -0.00345
|
|
98 5PY 0.01465 -0.03035 0.01910 -0.00874 0.00072
|
|
99 5PZ 0.01878 0.00337 0.00060 -0.01655 -0.00163
|
|
100 6PX 0.23382 -0.27643 0.31442 -0.33149 -0.14780
|
|
101 6PY -0.28971 0.36809 -0.46164 -0.22062 -0.02481
|
|
102 6PZ -0.23999 -0.57772 -0.10824 -0.19453 -0.16369
|
|
103 7PX 0.84965 -0.39907 0.95243 -0.09004 0.28375
|
|
104 7PY -1.09363 0.66231 -1.01038 0.14741 -0.13556
|
|
105 7PZ -0.70423 -0.97842 -0.31472 0.11839 -1.01746
|
|
106 8D 0 0.00540 0.02126 0.01232 0.00763 -0.01750
|
|
107 8D+1 -0.00010 0.02341 -0.00107 0.00267 -0.00063
|
|
108 8D-1 0.01166 0.00098 0.00508 0.00587 0.01477
|
|
109 8D+2 -0.00097 0.01960 -0.02056 0.01003 0.01094
|
|
110 8D-2 0.01309 0.00337 0.01010 0.02094 -0.00371
|
|
111 9D 0 0.17754 0.36141 0.21684 -0.38830 0.85026
|
|
112 9D+1 0.00713 0.29887 -0.02256 0.27146 0.40590
|
|
113 9D-1 0.32184 -0.06754 0.36282 -0.04171 -0.42518
|
|
114 9D+2 -0.51013 -0.16542 -0.39196 -0.00658 -0.37496
|
|
115 9D-2 0.14317 -0.55098 0.38727 -0.25300 0.14389
|
|
116 4 H 1S 0.01092 0.00706 0.00272 0.00092 0.02181
|
|
117 2S 0.38858 1.62219 -0.28048 3.45257 -0.61559
|
|
118 3S 0.08773 2.54985 1.47005 0.01018 -1.51821
|
|
119 4S -0.26320 0.27774 -0.05792 0.10382 -0.23662
|
|
120 5PX -0.01431 0.01614 -0.01017 0.02919 -0.00345
|
|
121 5PY 0.01465 0.03035 0.01910 0.00874 0.00072
|
|
122 5PZ -0.01878 0.00337 -0.00060 -0.01655 0.00163
|
|
123 6PX 0.23382 0.27643 0.31442 0.33149 -0.14780
|
|
124 6PY -0.28971 -0.36809 -0.46164 0.22062 -0.02481
|
|
125 6PZ 0.23999 -0.57772 0.10824 -0.19453 0.16369
|
|
126 7PX 0.84965 0.39907 0.95243 0.09004 0.28375
|
|
127 7PY -1.09363 -0.66231 -1.01038 -0.14741 -0.13556
|
|
128 7PZ 0.70423 -0.97842 0.31472 0.11839 1.01746
|
|
129 8D 0 -0.00540 0.02126 -0.01232 0.00763 0.01750
|
|
130 8D+1 -0.00010 -0.02341 -0.00107 -0.00267 -0.00063
|
|
131 8D-1 0.01166 -0.00098 0.00508 -0.00587 0.01477
|
|
132 8D+2 0.00097 0.01960 0.02056 0.01003 -0.01094
|
|
133 8D-2 -0.01309 0.00337 -0.01010 0.02094 0.00371
|
|
134 9D 0 -0.17754 0.36141 -0.21684 -0.38830 -0.85026
|
|
135 9D+1 0.00713 -0.29887 -0.02256 -0.27146 0.40590
|
|
136 9D-1 0.32184 0.06754 0.36282 0.04171 -0.42518
|
|
137 9D+2 0.51013 -0.16542 0.39196 -0.00658 0.37496
|
|
138 9D-2 -0.14317 -0.55098 -0.38727 -0.25300 -0.14389
|
|
41 42 43 44 45
|
|
V V V V V
|
|
Eigenvalues -- 0.93502 0.93863 0.95521 0.99050 0.99850
|
|
1 1 O 1S 0.01150 -0.01033 -0.02427 0.01526 -0.01807
|
|
2 2S -0.01675 0.02106 -0.04229 -0.04343 -0.07468
|
|
3 3S 0.00651 0.01782 -0.04943 0.00691 -0.05742
|
|
4 4S -1.62775 -2.38360 5.06651 -2.71918 6.70293
|
|
5 5S -1.75377 -2.38766 7.67554 -4.30385 10.81769
|
|
6 6PX 0.02606 -0.01222 -0.05531 0.11085 -0.16233
|
|
7 6PY -0.02364 0.00317 0.07409 0.00428 0.01895
|
|
8 6PZ 0.03137 0.09412 -0.03982 0.11998 -0.07311
|
|
9 7PX -0.10157 -0.13123 0.13899 -0.08645 -0.05294
|
|
10 7PY -0.11521 0.03589 0.17751 -0.22332 0.10831
|
|
11 7PZ -0.02963 0.13952 0.11376 0.13039 0.08436
|
|
12 8PX 0.51895 -0.92433 2.38384 -1.66633 1.15211
|
|
13 8PY 0.24445 -0.84187 -2.47413 1.11604 -3.65364
|
|
14 8PZ -1.40544 -1.08323 0.68333 -1.80888 1.21290
|
|
15 9PX 0.16645 -0.75053 0.40632 -0.07780 0.46288
|
|
16 9PY 0.13755 -0.23111 -1.27145 0.89479 -1.62122
|
|
17 9PZ -0.31955 -0.13322 -0.14588 -0.54246 0.43473
|
|
18 10D 0 0.00815 0.00830 0.00628 0.00019 0.00603
|
|
19 10D+1 0.00467 0.00259 -0.00645 0.01190 -0.00788
|
|
20 10D-1 0.00564 -0.00041 0.00498 -0.00504 0.00052
|
|
21 10D+2 -0.00150 -0.00536 0.00675 0.00296 0.00594
|
|
22 10D-2 -0.00650 0.00498 0.01103 -0.00256 -0.00066
|
|
23 11D 0 -0.03936 -0.02934 -0.08253 -0.01763 -0.07952
|
|
24 11D+1 -0.08579 -0.05883 0.14752 -0.21488 0.18418
|
|
25 11D-1 -0.02440 -0.00532 0.01439 -0.01548 0.02360
|
|
26 11D+2 -0.04519 0.00175 0.00043 -0.14334 0.01177
|
|
27 11D-2 -0.01568 -0.07098 -0.00087 -0.01352 0.08152
|
|
28 12D 0 -0.17218 -0.07368 -0.58094 0.10604 -0.57363
|
|
29 12D+1 -0.54106 -0.27454 0.70755 -0.00737 -0.39587
|
|
30 12D-1 0.17942 -0.65126 0.61086 0.07948 -0.72819
|
|
31 12D+2 -0.15302 -0.54379 0.13255 0.14266 -1.40340
|
|
32 12D-2 -1.54647 0.27073 0.22531 0.47630 -0.16688
|
|
33 13F 0 0.00704 0.00849 -0.00006 -0.00152 -0.00683
|
|
34 13F+1 0.00935 0.00028 0.00259 -0.00382 0.00450
|
|
35 13F-1 -0.00433 0.01212 -0.00253 0.00591 -0.00076
|
|
36 13F+2 0.00101 0.00364 -0.00969 -0.00855 0.02324
|
|
37 13F-2 -0.00064 0.00363 0.00268 0.00144 0.01483
|
|
38 13F+3 0.01804 0.00355 -0.00048 -0.00986 0.01189
|
|
39 13F-3 0.01038 -0.00545 0.00167 -0.00593 -0.00079
|
|
40 14F 0 -0.00601 -0.03412 -0.01888 0.04259 -0.02001
|
|
41 14F+1 -0.09746 -0.02685 0.00989 -0.02651 -0.00623
|
|
42 14F-1 0.00591 -0.05572 0.06102 -0.05827 0.05049
|
|
43 14F+2 -0.04285 -0.03289 0.16431 -0.04518 -0.09271
|
|
44 14F-2 -0.02506 -0.04782 0.00722 -0.04411 -0.05443
|
|
45 14F+3 -0.19296 -0.01636 0.05117 0.01244 -0.00882
|
|
46 14F-3 -0.07024 0.00898 0.07089 -0.01397 0.08333
|
|
47 2 O 1S 0.01150 -0.01033 0.02427 0.01526 0.01807
|
|
48 2S -0.01675 0.02106 0.04229 -0.04343 0.07468
|
|
49 3S 0.00651 0.01782 0.04943 0.00691 0.05742
|
|
50 4S -1.62775 -2.38360 -5.06651 -2.71918 -6.70293
|
|
51 5S -1.75377 -2.38766 -7.67554 -4.30385 -10.81769
|
|
52 6PX -0.02606 0.01222 -0.05531 -0.11085 -0.16233
|
|
53 6PY 0.02364 -0.00317 0.07409 -0.00428 0.01895
|
|
54 6PZ 0.03137 0.09412 0.03982 0.11998 0.07311
|
|
55 7PX 0.10157 0.13123 0.13899 0.08645 -0.05294
|
|
56 7PY 0.11521 -0.03589 0.17751 0.22332 0.10831
|
|
57 7PZ -0.02963 0.13952 -0.11376 0.13039 -0.08436
|
|
58 8PX -0.51895 0.92433 2.38384 1.66633 1.15211
|
|
59 8PY -0.24445 0.84187 -2.47413 -1.11604 -3.65364
|
|
60 8PZ -1.40544 -1.08323 -0.68333 -1.80888 -1.21290
|
|
61 9PX -0.16645 0.75053 0.40632 0.07780 0.46288
|
|
62 9PY -0.13755 0.23111 -1.27145 -0.89479 -1.62122
|
|
63 9PZ -0.31955 -0.13322 0.14588 -0.54246 -0.43473
|
|
64 10D 0 0.00815 0.00830 -0.00628 0.00019 -0.00603
|
|
65 10D+1 -0.00467 -0.00259 -0.00645 -0.01190 -0.00788
|
|
66 10D-1 -0.00564 0.00041 0.00498 0.00504 0.00052
|
|
67 10D+2 -0.00150 -0.00536 -0.00675 0.00296 -0.00594
|
|
68 10D-2 -0.00650 0.00498 -0.01103 -0.00256 0.00066
|
|
69 11D 0 -0.03936 -0.02934 0.08253 -0.01763 0.07952
|
|
70 11D+1 0.08579 0.05883 0.14752 0.21488 0.18418
|
|
71 11D-1 0.02440 0.00532 0.01439 0.01548 0.02360
|
|
72 11D+2 -0.04519 0.00175 -0.00043 -0.14334 -0.01177
|
|
73 11D-2 -0.01568 -0.07098 0.00087 -0.01352 -0.08152
|
|
74 12D 0 -0.17218 -0.07368 0.58094 0.10604 0.57363
|
|
75 12D+1 0.54106 0.27454 0.70755 0.00737 -0.39587
|
|
76 12D-1 -0.17942 0.65126 0.61086 -0.07948 -0.72819
|
|
77 12D+2 -0.15302 -0.54379 -0.13255 0.14266 1.40340
|
|
78 12D-2 -1.54647 0.27073 -0.22531 0.47630 0.16688
|
|
79 13F 0 0.00704 0.00849 0.00006 -0.00152 0.00683
|
|
80 13F+1 -0.00935 -0.00028 0.00259 0.00382 0.00450
|
|
81 13F-1 0.00433 -0.01212 -0.00253 -0.00591 -0.00076
|
|
82 13F+2 0.00101 0.00364 0.00969 -0.00855 -0.02324
|
|
83 13F-2 -0.00064 0.00363 -0.00268 0.00144 -0.01483
|
|
84 13F+3 -0.01804 -0.00355 -0.00048 0.00986 0.01189
|
|
85 13F-3 -0.01038 0.00545 0.00167 0.00593 -0.00079
|
|
86 14F 0 -0.00601 -0.03412 0.01888 0.04259 0.02001
|
|
87 14F+1 0.09746 0.02685 0.00989 0.02651 -0.00623
|
|
88 14F-1 -0.00591 0.05572 0.06102 0.05827 0.05049
|
|
89 14F+2 -0.04285 -0.03289 -0.16431 -0.04518 0.09271
|
|
90 14F-2 -0.02506 -0.04782 -0.00722 -0.04411 0.05443
|
|
91 14F+3 0.19296 0.01636 0.05117 -0.01244 -0.00882
|
|
92 14F-3 0.07024 -0.00898 0.07089 0.01397 0.08333
|
|
93 3 H 1S 0.01158 -0.03823 0.01809 -0.06725 0.09370
|
|
94 2S 1.69278 1.14493 -3.27740 1.33566 -0.07574
|
|
95 3S 2.03915 3.39493 -3.34795 5.71961 -6.54806
|
|
96 4S 0.16113 0.18580 -0.21398 0.32564 -0.25572
|
|
97 5PX -0.01057 -0.00149 0.02820 -0.02155 0.00512
|
|
98 5PY -0.00026 -0.01370 -0.00271 0.02368 -0.00868
|
|
99 5PZ -0.02268 0.00634 0.01206 -0.01761 0.00172
|
|
100 6PX -0.46634 -0.48523 0.69578 -1.01810 1.04629
|
|
101 6PY -0.02730 0.08332 0.39123 -0.44711 0.37472
|
|
102 6PZ -0.07860 -0.18553 0.55836 -0.55449 0.75291
|
|
103 7PX -0.65435 -0.94381 0.62403 -1.18751 1.90879
|
|
104 7PY -0.45856 0.21890 0.55110 -1.81248 0.57885
|
|
105 7PZ 0.17683 -0.57069 0.86949 -0.41003 1.17916
|
|
106 8D 0 0.00560 -0.01617 -0.00383 -0.00625 0.00014
|
|
107 8D+1 0.02049 0.01381 -0.02683 0.05620 -0.07477
|
|
108 8D-1 0.01067 -0.02747 -0.00902 0.01061 -0.01935
|
|
109 8D+2 0.01593 0.00427 -0.03349 0.05771 -0.03945
|
|
110 8D-2 -0.00091 0.01405 -0.01659 0.01729 -0.02425
|
|
111 9D 0 -0.41516 0.12265 0.06305 -0.43649 0.09153
|
|
112 9D+1 -0.21414 0.00930 -0.59451 0.20328 -0.41165
|
|
113 9D-1 -0.17020 0.52925 -0.44330 0.47948 0.03508
|
|
114 9D+2 0.38089 0.77789 0.06686 -0.26545 -0.41481
|
|
115 9D-2 0.62781 -0.51823 -0.42610 0.57349 -0.21373
|
|
116 4 H 1S 0.01158 -0.03823 -0.01809 -0.06725 -0.09370
|
|
117 2S 1.69278 1.14493 3.27740 1.33566 0.07574
|
|
118 3S 2.03915 3.39493 3.34795 5.71961 6.54806
|
|
119 4S 0.16113 0.18580 0.21398 0.32564 0.25572
|
|
120 5PX 0.01057 0.00149 0.02820 0.02155 0.00512
|
|
121 5PY 0.00026 0.01370 -0.00271 -0.02368 -0.00868
|
|
122 5PZ -0.02268 0.00634 -0.01206 -0.01761 -0.00172
|
|
123 6PX 0.46634 0.48523 0.69578 1.01810 1.04629
|
|
124 6PY 0.02730 -0.08332 0.39123 0.44711 0.37472
|
|
125 6PZ -0.07860 -0.18553 -0.55836 -0.55449 -0.75291
|
|
126 7PX 0.65435 0.94381 0.62403 1.18751 1.90879
|
|
127 7PY 0.45856 -0.21890 0.55110 1.81248 0.57885
|
|
128 7PZ 0.17683 -0.57069 -0.86949 -0.41003 -1.17916
|
|
129 8D 0 0.00560 -0.01617 0.00383 -0.00625 -0.00014
|
|
130 8D+1 -0.02049 -0.01381 -0.02683 -0.05620 -0.07477
|
|
131 8D-1 -0.01067 0.02747 -0.00902 -0.01061 -0.01935
|
|
132 8D+2 0.01593 0.00427 0.03349 0.05771 0.03945
|
|
133 8D-2 -0.00091 0.01405 0.01659 0.01729 0.02425
|
|
134 9D 0 -0.41516 0.12265 -0.06305 -0.43649 -0.09153
|
|
135 9D+1 0.21414 -0.00930 -0.59451 -0.20328 -0.41165
|
|
136 9D-1 0.17020 -0.52925 -0.44330 -0.47948 0.03508
|
|
137 9D+2 0.38089 0.77789 -0.06686 -0.26545 0.41481
|
|
138 9D-2 0.62781 -0.51823 0.42610 0.57349 0.21373
|
|
46 47 48 49 50
|
|
V V V V V
|
|
Eigenvalues -- 1.01379 1.01783 1.02596 1.04820 1.10397
|
|
1 1 O 1S 0.02991 -0.05538 -0.04842 -0.04590 -0.03597
|
|
2 2S -0.02871 -0.00822 0.09084 -0.03672 0.00606
|
|
3 3S -0.00047 -0.01750 0.02491 -0.02497 -0.00897
|
|
4 4S -0.28870 0.13256 -2.37223 2.40266 0.25552
|
|
5 5S 0.66778 4.45742 -1.38198 0.91291 2.04197
|
|
6 6PX -0.02895 0.03012 0.04853 0.05322 -0.02967
|
|
7 6PY -0.03795 0.06356 0.02989 0.02755 0.07654
|
|
8 6PZ -0.00390 0.00848 0.04320 -0.02055 0.07978
|
|
9 7PX -0.05083 -0.02086 -0.12385 0.16089 -0.13342
|
|
10 7PY -0.13285 0.10407 0.01448 0.08111 0.19876
|
|
11 7PZ 0.00304 -0.03265 -0.04326 -0.08775 0.19721
|
|
12 8PX -2.21271 1.47661 0.65963 0.52843 0.50268
|
|
13 8PY 0.66165 -2.00655 -0.21360 -2.02043 -0.58925
|
|
14 8PZ -0.54802 0.55846 0.99043 2.23734 0.23174
|
|
15 9PX 0.10896 -0.02162 -0.16801 -0.11185 -0.11070
|
|
16 9PY 0.29496 -1.56724 -0.49141 -0.65853 -0.53036
|
|
17 9PZ 0.05950 -0.21214 0.17904 -0.16298 0.32360
|
|
18 10D 0 -0.00753 0.00686 -0.00790 -0.00729 0.00323
|
|
19 10D+1 -0.00719 -0.00845 -0.00995 0.00252 0.00253
|
|
20 10D-1 -0.00920 0.00400 -0.00021 -0.00100 -0.00348
|
|
21 10D+2 0.01636 -0.00171 0.00190 0.00438 0.01539
|
|
22 10D-2 0.00060 0.00839 0.00170 -0.00416 -0.01164
|
|
23 11D 0 0.02007 -0.06431 0.03423 0.00813 -0.05173
|
|
24 11D+1 -0.00692 0.06106 0.02978 0.03263 -0.01400
|
|
25 11D-1 0.05840 -0.01001 -0.01247 -0.00732 0.02178
|
|
26 11D+2 -0.09719 -0.01260 -0.03791 -0.01529 -0.13413
|
|
27 11D-2 -0.01297 -0.02242 -0.02578 0.05431 0.00209
|
|
28 12D 0 0.03110 -0.07791 -0.06359 -0.79256 -0.31669
|
|
29 12D+1 -1.35414 0.45156 0.48254 0.94308 0.49330
|
|
30 12D-1 -0.27000 0.36780 0.23523 -1.25494 0.09939
|
|
31 12D+2 -0.45693 0.11175 0.60212 -0.66389 0.79115
|
|
32 12D-2 0.25823 0.22070 0.03392 -0.04307 0.16065
|
|
33 13F 0 0.00025 -0.00753 0.00435 0.01781 0.00013
|
|
34 13F+1 0.00272 -0.00019 -0.00148 -0.00104 -0.00727
|
|
35 13F-1 0.00708 -0.00187 -0.00326 0.00151 -0.00027
|
|
36 13F+2 0.01231 -0.00151 -0.00671 0.01347 -0.01123
|
|
37 13F-2 -0.00615 0.00389 -0.00560 0.00696 -0.00684
|
|
38 13F+3 0.00857 -0.00612 -0.00313 0.01586 -0.01495
|
|
39 13F-3 0.00216 -0.00190 0.00264 -0.00053 0.00325
|
|
40 14F 0 0.03936 0.01280 -0.04918 -0.16371 -0.01019
|
|
41 14F+1 -0.04759 0.02555 0.02419 0.04809 0.01939
|
|
42 14F-1 -0.03959 0.04383 0.01585 0.01663 0.04209
|
|
43 14F+2 -0.11846 0.09345 0.07111 -0.06472 0.09580
|
|
44 14F-2 0.02459 0.00773 0.03858 -0.01356 0.03121
|
|
45 14F+3 -0.10669 0.05947 0.04452 -0.04846 0.09150
|
|
46 14F-3 -0.03197 0.07114 0.00200 0.03297 0.02121
|
|
47 2 O 1S 0.02991 0.05538 -0.04842 0.04590 0.03597
|
|
48 2S -0.02871 0.00822 0.09084 0.03672 -0.00606
|
|
49 3S -0.00047 0.01750 0.02491 0.02497 0.00897
|
|
50 4S -0.28870 -0.13256 -2.37223 -2.40266 -0.25552
|
|
51 5S 0.66778 -4.45742 -1.38198 -0.91291 -2.04197
|
|
52 6PX 0.02895 0.03012 -0.04853 0.05322 -0.02967
|
|
53 6PY 0.03795 0.06356 -0.02989 0.02755 0.07654
|
|
54 6PZ -0.00390 -0.00848 0.04320 0.02055 -0.07978
|
|
55 7PX 0.05083 -0.02086 0.12385 0.16089 -0.13342
|
|
56 7PY 0.13285 0.10407 -0.01448 0.08111 0.19876
|
|
57 7PZ 0.00304 0.03265 -0.04326 0.08775 -0.19721
|
|
58 8PX 2.21271 1.47661 -0.65963 0.52843 0.50268
|
|
59 8PY -0.66165 -2.00655 0.21360 -2.02043 -0.58925
|
|
60 8PZ -0.54802 -0.55846 0.99043 -2.23734 -0.23174
|
|
61 9PX -0.10896 -0.02162 0.16801 -0.11185 -0.11070
|
|
62 9PY -0.29496 -1.56724 0.49141 -0.65853 -0.53036
|
|
63 9PZ 0.05950 0.21214 0.17904 0.16298 -0.32360
|
|
64 10D 0 -0.00753 -0.00686 -0.00790 0.00729 -0.00323
|
|
65 10D+1 0.00719 -0.00845 0.00995 0.00252 0.00253
|
|
66 10D-1 0.00920 0.00400 0.00021 -0.00100 -0.00348
|
|
67 10D+2 0.01636 0.00171 0.00190 -0.00438 -0.01539
|
|
68 10D-2 0.00060 -0.00839 0.00170 0.00416 0.01164
|
|
69 11D 0 0.02007 0.06431 0.03423 -0.00813 0.05173
|
|
70 11D+1 0.00692 0.06106 -0.02978 0.03263 -0.01400
|
|
71 11D-1 -0.05840 -0.01001 0.01247 -0.00732 0.02178
|
|
72 11D+2 -0.09719 0.01260 -0.03791 0.01529 0.13413
|
|
73 11D-2 -0.01297 0.02242 -0.02578 -0.05431 -0.00209
|
|
74 12D 0 0.03110 0.07791 -0.06359 0.79256 0.31669
|
|
75 12D+1 1.35414 0.45156 -0.48254 0.94308 0.49330
|
|
76 12D-1 0.27000 0.36780 -0.23523 -1.25494 0.09939
|
|
77 12D+2 -0.45693 -0.11175 0.60212 0.66389 -0.79115
|
|
78 12D-2 0.25823 -0.22070 0.03392 0.04307 -0.16065
|
|
79 13F 0 0.00025 0.00753 0.00435 -0.01781 -0.00013
|
|
80 13F+1 -0.00272 -0.00019 0.00148 -0.00104 -0.00727
|
|
81 13F-1 -0.00708 -0.00187 0.00326 0.00151 -0.00027
|
|
82 13F+2 0.01231 0.00151 -0.00671 -0.01347 0.01123
|
|
83 13F-2 -0.00615 -0.00389 -0.00560 -0.00696 0.00684
|
|
84 13F+3 -0.00857 -0.00612 0.00313 0.01586 -0.01495
|
|
85 13F-3 -0.00216 -0.00190 -0.00264 -0.00053 0.00325
|
|
86 14F 0 0.03936 -0.01280 -0.04918 0.16371 0.01019
|
|
87 14F+1 0.04759 0.02555 -0.02419 0.04809 0.01939
|
|
88 14F-1 0.03959 0.04383 -0.01585 0.01663 0.04209
|
|
89 14F+2 -0.11846 -0.09345 0.07111 0.06472 -0.09580
|
|
90 14F-2 0.02459 -0.00773 0.03858 0.01356 -0.03121
|
|
91 14F+3 0.10669 0.05947 -0.04452 -0.04846 0.09150
|
|
92 14F-3 0.03197 0.07114 -0.00200 0.03297 0.02121
|
|
93 3 H 1S 0.03649 -0.06816 -0.08105 -0.00943 -0.04267
|
|
94 2S 2.84429 -1.81693 -1.28527 -1.92191 -1.71638
|
|
95 3S -1.70858 1.74646 2.97069 2.23194 1.90052
|
|
96 4S -0.07187 0.54737 0.23188 0.35165 0.31831
|
|
97 5PX -0.02683 0.03183 0.02393 0.01771 0.01213
|
|
98 5PY -0.00038 0.00363 0.00205 -0.00894 -0.00188
|
|
99 5PZ -0.01927 0.02052 0.01593 0.02153 -0.00598
|
|
100 6PX -0.05497 0.03568 -0.30499 0.31064 -0.20691
|
|
101 6PY -0.27234 0.13727 0.00908 0.30715 0.14847
|
|
102 6PZ -0.06641 0.01031 -0.23769 -0.07254 0.12065
|
|
103 7PX 0.99741 -1.40126 -1.69009 -1.00660 -0.77720
|
|
104 7PY -0.32004 0.06905 0.14255 -0.24423 -0.96375
|
|
105 7PZ 0.34409 -0.65566 -1.59932 -0.65498 -0.67339
|
|
106 8D 0 -0.01536 0.00953 -0.00599 0.00842 -0.00685
|
|
107 8D+1 0.00404 -0.02773 -0.00169 -0.00923 0.00267
|
|
108 8D-1 -0.00679 0.00116 0.00638 -0.01463 -0.02662
|
|
109 8D+2 0.00094 -0.01435 0.00895 -0.02672 0.03418
|
|
110 8D-2 0.00507 -0.00698 -0.00796 -0.02171 -0.00425
|
|
111 9D 0 0.64263 -0.32960 0.33274 0.44127 -0.09378
|
|
112 9D+1 -0.25484 1.02283 1.31155 -0.06123 0.36908
|
|
113 9D-1 0.55220 -0.19966 -0.03049 0.48409 0.55814
|
|
114 9D+2 -0.42915 0.63716 0.53561 0.56668 -0.47033
|
|
115 9D-2 0.31058 -0.09691 0.36088 0.30072 0.33647
|
|
116 4 H 1S 0.03649 0.06816 -0.08105 0.00943 0.04267
|
|
117 2S 2.84429 1.81693 -1.28527 1.92191 1.71638
|
|
118 3S -1.70858 -1.74646 2.97069 -2.23194 -1.90052
|
|
119 4S -0.07187 -0.54737 0.23188 -0.35165 -0.31831
|
|
120 5PX 0.02683 0.03183 -0.02393 0.01771 0.01213
|
|
121 5PY 0.00038 0.00363 -0.00205 -0.00894 -0.00188
|
|
122 5PZ -0.01927 -0.02052 0.01593 -0.02153 0.00598
|
|
123 6PX 0.05497 0.03568 0.30499 0.31064 -0.20691
|
|
124 6PY 0.27234 0.13727 -0.00908 0.30715 0.14847
|
|
125 6PZ -0.06641 -0.01031 -0.23769 0.07254 -0.12065
|
|
126 7PX -0.99741 -1.40126 1.69009 -1.00660 -0.77720
|
|
127 7PY 0.32004 0.06905 -0.14255 -0.24423 -0.96375
|
|
128 7PZ 0.34409 0.65566 -1.59932 0.65498 0.67339
|
|
129 8D 0 -0.01536 -0.00953 -0.00599 -0.00842 0.00685
|
|
130 8D+1 -0.00404 -0.02773 0.00169 -0.00923 0.00267
|
|
131 8D-1 0.00679 0.00116 -0.00638 -0.01463 -0.02662
|
|
132 8D+2 0.00094 0.01435 0.00895 0.02672 -0.03418
|
|
133 8D-2 0.00507 0.00698 -0.00796 0.02171 0.00425
|
|
134 9D 0 0.64263 0.32960 0.33274 -0.44127 0.09378
|
|
135 9D+1 0.25484 1.02283 -1.31155 -0.06123 0.36908
|
|
136 9D-1 -0.55220 -0.19966 0.03049 0.48409 0.55814
|
|
137 9D+2 -0.42915 -0.63716 0.53561 -0.56668 0.47033
|
|
138 9D-2 0.31058 0.09691 0.36088 -0.30072 -0.33647
|
|
51 52 53 54 55
|
|
V V V V V
|
|
Eigenvalues -- 1.15648 1.23818 1.30860 1.35249 1.37837
|
|
1 1 O 1S 0.01951 0.01207 0.00381 -0.00022 0.00723
|
|
2 2S -0.08593 -0.01518 -0.03673 -0.06805 0.02266
|
|
3 3S -0.00708 0.00280 0.02007 -0.05773 0.00530
|
|
4 4S -0.80257 -0.85471 -0.35303 4.99968 -1.39905
|
|
5 5S -1.42238 -0.19431 -2.41957 1.41318 1.08390
|
|
6 6PX -0.04496 0.01969 0.05117 -0.06621 -0.06396
|
|
7 6PY -0.00089 -0.04152 0.06456 0.04272 -0.06555
|
|
8 6PZ 0.10922 -0.00777 0.03304 0.00681 0.07093
|
|
9 7PX -0.13993 0.08097 -0.20598 -0.10320 -0.22081
|
|
10 7PY 0.07221 -0.10353 0.12409 0.15381 -0.22716
|
|
11 7PZ 0.33929 -0.03362 0.03460 0.32270 0.37872
|
|
12 8PX -1.24808 0.40397 -4.99897 7.53328 2.97405
|
|
13 8PY -1.15414 1.14042 -7.44800 1.17091 5.27400
|
|
14 8PZ -1.01872 2.09721 -5.93506 1.65118 -1.28562
|
|
15 9PX -0.77386 -0.10334 -0.91121 0.84177 0.64063
|
|
16 9PY -0.10451 0.03509 -0.94148 0.45289 0.62566
|
|
17 9PZ -0.34717 0.23708 -0.94914 0.21111 0.27614
|
|
18 10D 0 -0.00719 -0.02161 0.00574 0.00157 -0.00688
|
|
19 10D+1 0.00895 -0.00995 0.02161 -0.01669 -0.00431
|
|
20 10D-1 0.01743 -0.00047 0.00429 -0.01032 -0.00686
|
|
21 10D+2 0.00287 -0.00076 0.02269 -0.01212 -0.02221
|
|
22 10D-2 0.00602 0.01556 0.01975 -0.00276 -0.00589
|
|
23 11D 0 0.04038 0.10682 -0.06062 -0.02787 0.05519
|
|
24 11D+1 -0.07179 0.04270 -0.24091 0.18930 0.04112
|
|
25 11D-1 -0.04508 0.01040 -0.06446 -0.00599 0.05258
|
|
26 11D+2 -0.00785 0.06890 -0.25979 0.15706 0.17207
|
|
27 11D-2 -0.04817 -0.05217 -0.03872 0.06363 0.05141
|
|
28 12D 0 -0.39783 0.04539 -1.00730 0.26304 -0.12377
|
|
29 12D+1 -0.41969 0.26998 -1.76114 1.13256 0.96245
|
|
30 12D-1 0.30824 -1.16782 1.02793 0.21190 2.18640
|
|
31 12D+2 -0.62256 1.14136 -3.16075 1.23094 0.80670
|
|
32 12D-2 -0.55059 0.43358 -0.72464 -2.85685 0.67727
|
|
33 13F 0 0.00575 0.00022 -0.01049 -0.01083 -0.00515
|
|
34 13F+1 -0.00050 -0.00950 0.00077 0.00965 -0.00030
|
|
35 13F-1 -0.00625 0.00670 -0.00216 0.00651 0.00068
|
|
36 13F+2 0.00831 0.00003 -0.01634 0.00513 -0.01280
|
|
37 13F-2 -0.00226 0.00677 0.00849 0.00956 -0.00282
|
|
38 13F+3 -0.00008 -0.00339 0.00819 0.03134 0.00527
|
|
39 13F-3 0.00723 -0.00190 -0.00362 0.00454 -0.00527
|
|
40 14F 0 -0.00368 -0.01831 0.19105 -0.03272 0.03164
|
|
41 14F+1 -0.03134 0.06277 -0.08379 -0.06577 -0.01469
|
|
42 14F-1 0.02420 -0.07673 0.05806 -0.05065 -0.05433
|
|
43 14F+2 -0.08291 0.01778 -0.03641 0.08096 0.17159
|
|
44 14F-2 -0.00828 -0.02543 -0.12488 -0.04549 0.08038
|
|
45 14F+3 -0.02083 0.03103 -0.09886 -0.20844 -0.00646
|
|
46 14F-3 -0.05747 -0.03379 0.05655 0.00438 0.03619
|
|
47 2 O 1S 0.01951 -0.01207 -0.00381 -0.00022 -0.00723
|
|
48 2S -0.08593 0.01518 0.03673 -0.06805 -0.02266
|
|
49 3S -0.00708 -0.00280 -0.02007 -0.05773 -0.00530
|
|
50 4S -0.80257 0.85471 0.35303 4.99968 1.39905
|
|
51 5S -1.42238 0.19431 2.41957 1.41318 -1.08390
|
|
52 6PX 0.04496 0.01969 0.05117 0.06621 -0.06396
|
|
53 6PY 0.00089 -0.04152 0.06456 -0.04272 -0.06555
|
|
54 6PZ 0.10922 0.00777 -0.03304 0.00681 -0.07093
|
|
55 7PX 0.13993 0.08097 -0.20598 0.10320 -0.22081
|
|
56 7PY -0.07221 -0.10353 0.12409 -0.15381 -0.22716
|
|
57 7PZ 0.33929 0.03362 -0.03460 0.32270 -0.37872
|
|
58 8PX 1.24808 0.40397 -4.99897 -7.53328 2.97405
|
|
59 8PY 1.15414 1.14042 -7.44800 -1.17091 5.27400
|
|
60 8PZ -1.01872 -2.09721 5.93506 1.65118 1.28562
|
|
61 9PX 0.77386 -0.10334 -0.91121 -0.84177 0.64063
|
|
62 9PY 0.10451 0.03509 -0.94148 -0.45289 0.62566
|
|
63 9PZ -0.34717 -0.23708 0.94914 0.21111 -0.27614
|
|
64 10D 0 -0.00719 0.02161 -0.00574 0.00157 0.00688
|
|
65 10D+1 -0.00895 -0.00995 0.02161 0.01669 -0.00431
|
|
66 10D-1 -0.01743 -0.00047 0.00429 0.01032 -0.00686
|
|
67 10D+2 0.00287 0.00076 -0.02269 -0.01212 0.02221
|
|
68 10D-2 0.00602 -0.01556 -0.01975 -0.00276 0.00589
|
|
69 11D 0 0.04038 -0.10682 0.06062 -0.02787 -0.05519
|
|
70 11D+1 0.07179 0.04270 -0.24091 -0.18930 0.04112
|
|
71 11D-1 0.04508 0.01040 -0.06446 0.00599 0.05258
|
|
72 11D+2 -0.00785 -0.06890 0.25979 0.15706 -0.17207
|
|
73 11D-2 -0.04817 0.05217 0.03872 0.06363 -0.05141
|
|
74 12D 0 -0.39783 -0.04539 1.00730 0.26304 0.12377
|
|
75 12D+1 0.41969 0.26998 -1.76114 -1.13256 0.96245
|
|
76 12D-1 -0.30824 -1.16782 1.02793 -0.21190 2.18640
|
|
77 12D+2 -0.62256 -1.14136 3.16075 1.23094 -0.80670
|
|
78 12D-2 -0.55059 -0.43358 0.72464 -2.85685 -0.67727
|
|
79 13F 0 0.00575 -0.00022 0.01049 -0.01083 0.00515
|
|
80 13F+1 0.00050 -0.00950 0.00077 -0.00965 -0.00030
|
|
81 13F-1 0.00625 0.00670 -0.00216 -0.00651 0.00068
|
|
82 13F+2 0.00831 -0.00003 0.01634 0.00513 0.01280
|
|
83 13F-2 -0.00226 -0.00677 -0.00849 0.00956 0.00282
|
|
84 13F+3 0.00008 -0.00339 0.00819 -0.03134 0.00527
|
|
85 13F-3 -0.00723 -0.00190 -0.00362 -0.00454 -0.00527
|
|
86 14F 0 -0.00368 0.01831 -0.19105 -0.03272 -0.03164
|
|
87 14F+1 0.03134 0.06277 -0.08379 0.06577 -0.01469
|
|
88 14F-1 -0.02420 -0.07673 0.05806 0.05065 -0.05433
|
|
89 14F+2 -0.08291 -0.01778 0.03641 0.08096 -0.17159
|
|
90 14F-2 -0.00828 0.02543 0.12488 -0.04549 -0.08038
|
|
91 14F+3 0.02083 0.03103 -0.09886 0.20844 -0.00646
|
|
92 14F-3 0.05747 -0.03379 0.05655 -0.00438 0.03619
|
|
93 3 H 1S 0.04361 0.01543 0.06740 -0.00016 -0.07338
|
|
94 2S 1.84973 -1.16781 8.34433 -5.73918 -2.47466
|
|
95 3S 1.45209 -0.92238 5.66779 -1.82487 -5.20443
|
|
96 4S 0.02283 -0.09474 0.52923 -0.07972 -0.41499
|
|
97 5PX -0.01638 0.01596 -0.04721 0.03963 0.02334
|
|
98 5PY -0.01128 0.00131 -0.02010 0.01037 0.03319
|
|
99 5PZ -0.00882 0.00035 -0.05061 0.01728 0.00137
|
|
100 6PX -0.32517 0.10027 -1.67983 1.16939 0.43727
|
|
101 6PY 0.08864 0.30624 -0.26764 0.52759 -0.72557
|
|
102 6PZ -0.20674 -0.05344 -0.78309 0.96650 0.60144
|
|
103 7PX 0.33866 0.75095 -0.80090 0.33062 0.90260
|
|
104 7PY 0.50991 0.61015 0.65935 -0.74383 0.43381
|
|
105 7PZ 0.32512 -0.41273 -0.61392 0.17219 0.55387
|
|
106 8D 0 -0.02249 0.00917 -0.03424 0.01935 -0.04259
|
|
107 8D+1 0.00985 -0.00479 0.08027 -0.09577 -0.02915
|
|
108 8D-1 0.02044 -0.02263 0.00849 -0.03052 -0.00265
|
|
109 8D+2 0.01893 0.00554 0.03998 -0.00044 -0.04930
|
|
110 8D-2 -0.00015 0.02313 0.03987 -0.02760 0.01422
|
|
111 9D 0 0.60055 0.27483 0.36794 -0.53559 0.55714
|
|
112 9D+1 -0.28221 0.46237 -0.47838 0.26225 0.12923
|
|
113 9D-1 -0.81518 0.46353 -0.17293 0.15881 0.38560
|
|
114 9D+2 -0.17607 -0.28915 0.33405 -0.95176 0.91669
|
|
115 9D-2 -0.30361 -1.25411 -0.43435 0.21009 0.33353
|
|
116 4 H 1S 0.04361 -0.01543 -0.06740 -0.00016 0.07338
|
|
117 2S 1.84973 1.16781 -8.34433 -5.73918 2.47466
|
|
118 3S 1.45209 0.92238 -5.66779 -1.82487 5.20443
|
|
119 4S 0.02283 0.09474 -0.52923 -0.07972 0.41499
|
|
120 5PX 0.01638 0.01596 -0.04721 -0.03963 0.02334
|
|
121 5PY 0.01128 0.00131 -0.02010 -0.01037 0.03319
|
|
122 5PZ -0.00882 -0.00035 0.05061 0.01728 -0.00137
|
|
123 6PX 0.32517 0.10027 -1.67983 -1.16939 0.43727
|
|
124 6PY -0.08864 0.30624 -0.26764 -0.52759 -0.72557
|
|
125 6PZ -0.20674 0.05344 0.78309 0.96650 -0.60144
|
|
126 7PX -0.33866 0.75095 -0.80090 -0.33062 0.90260
|
|
127 7PY -0.50991 0.61015 0.65935 0.74383 0.43381
|
|
128 7PZ 0.32512 0.41273 0.61392 0.17219 -0.55387
|
|
129 8D 0 -0.02249 -0.00917 0.03424 0.01935 0.04259
|
|
130 8D+1 -0.00985 -0.00479 0.08027 0.09577 -0.02915
|
|
131 8D-1 -0.02044 -0.02263 0.00849 0.03052 -0.00265
|
|
132 8D+2 0.01893 -0.00554 -0.03998 -0.00044 0.04930
|
|
133 8D-2 -0.00015 -0.02313 -0.03987 -0.02760 -0.01422
|
|
134 9D 0 0.60055 -0.27483 -0.36794 -0.53559 -0.55714
|
|
135 9D+1 0.28221 0.46237 -0.47838 -0.26225 0.12923
|
|
136 9D-1 0.81518 0.46353 -0.17293 -0.15881 0.38560
|
|
137 9D+2 -0.17607 0.28915 -0.33405 -0.95176 -0.91669
|
|
138 9D-2 -0.30361 1.25411 0.43435 0.21009 -0.33353
|
|
56 57 58 59 60
|
|
V V V V V
|
|
Eigenvalues -- 1.44982 1.52742 1.54637 1.56540 1.67668
|
|
1 1 O 1S -0.00060 -0.00004 -0.01039 -0.00331 0.01539
|
|
2 2S -0.05480 0.00675 0.03017 -0.01509 -0.51133
|
|
3 3S -0.05242 0.00235 0.01347 -0.00797 -0.19261
|
|
4 4S 5.38969 -0.56198 1.36120 0.79620 6.77333
|
|
5 5S 0.96854 0.00292 0.31863 0.36276 4.00239
|
|
6 6PX -0.00813 0.02451 0.01537 -0.01853 0.04693
|
|
7 6PY -0.10144 0.00834 -0.07638 -0.01738 0.00670
|
|
8 6PZ 0.01237 -0.05146 0.00481 0.02177 -0.02139
|
|
9 7PX 0.12885 0.07340 0.10222 -0.04970 0.54359
|
|
10 7PY -0.68245 0.00068 -0.10272 -0.15541 -0.24578
|
|
11 7PZ 0.16532 -0.20554 0.14807 0.10067 0.22561
|
|
12 8PX 4.38144 1.63155 1.78372 -1.37858 1.43260
|
|
13 8PY 0.13791 0.99481 -1.52217 0.70711 2.79775
|
|
14 8PZ 1.48458 -1.54265 0.62008 2.35106 1.62283
|
|
15 9PX 0.29500 0.21653 0.51957 -0.01696 0.93573
|
|
16 9PY -0.02240 0.11641 -0.11886 0.22547 0.67117
|
|
17 9PZ 0.15745 -0.27750 -0.07203 0.38778 0.34657
|
|
18 10D 0 0.00013 0.01666 0.00223 -0.01636 -0.00091
|
|
19 10D+1 -0.01511 0.00741 -0.00259 -0.00875 0.00248
|
|
20 10D-1 0.00338 0.00236 0.01551 -0.00700 -0.00382
|
|
21 10D+2 -0.01690 -0.00904 -0.02461 0.00845 -0.00965
|
|
22 10D-2 0.00556 -0.00300 0.00761 -0.00010 -0.01771
|
|
23 11D 0 -0.07174 -0.02802 0.06173 -0.04054 -0.04841
|
|
24 11D+1 0.13580 0.00246 -0.02219 0.00165 0.09020
|
|
25 11D-1 0.01973 -0.01252 -0.07535 -0.04717 -0.04614
|
|
26 11D+2 -0.03367 -0.00480 0.20564 -0.03341 0.01736
|
|
27 11D-2 0.00797 -0.03333 0.09018 0.00212 0.12937
|
|
28 12D 0 0.64361 -1.39123 0.01383 1.36283 -0.08646
|
|
29 12D+1 1.04962 -0.41580 0.69277 0.93767 0.79561
|
|
30 12D-1 -0.25727 -0.42381 -0.69431 0.44047 0.98060
|
|
31 12D+2 2.23538 1.03747 0.78834 -0.44576 0.98491
|
|
32 12D-2 -1.43235 0.68117 -1.43943 0.46678 2.03359
|
|
33 13F 0 -0.00078 0.00801 -0.00148 -0.00511 -0.01326
|
|
34 13F+1 0.00345 0.00798 0.00022 -0.01796 0.00817
|
|
35 13F-1 0.01474 0.00007 -0.00169 -0.00864 0.02533
|
|
36 13F+2 -0.00420 0.00256 -0.00027 -0.00668 0.02517
|
|
37 13F-2 0.01658 0.00084 0.00687 -0.00232 -0.00098
|
|
38 13F+3 -0.00152 -0.00782 -0.00065 0.00545 0.00189
|
|
39 13F-3 0.02351 -0.00288 0.01788 0.00909 0.03417
|
|
40 14F 0 -0.04247 -0.08747 -0.02882 0.03885 -0.00479
|
|
41 14F+1 -0.00416 -0.13847 0.02304 0.21262 -0.02549
|
|
42 14F-1 -0.08333 -0.01263 -0.06751 0.10162 -0.16737
|
|
43 14F+2 0.11823 -0.04888 0.07936 0.01904 -0.08184
|
|
44 14F-2 -0.13301 -0.01618 -0.07441 0.04869 0.13250
|
|
45 14F+3 0.08152 0.05071 0.12551 -0.08038 0.09079
|
|
46 14F-3 -0.10944 0.05255 -0.29370 -0.07845 -0.13729
|
|
47 2 O 1S -0.00060 0.00004 0.01039 -0.00331 0.01539
|
|
48 2S -0.05480 -0.00675 -0.03017 -0.01509 -0.51133
|
|
49 3S -0.05242 -0.00235 -0.01347 -0.00797 -0.19261
|
|
50 4S 5.38969 0.56198 -1.36120 0.79620 6.77333
|
|
51 5S 0.96854 -0.00292 -0.31863 0.36276 4.00239
|
|
52 6PX 0.00813 0.02451 0.01537 0.01853 -0.04693
|
|
53 6PY 0.10144 0.00834 -0.07638 0.01738 -0.00670
|
|
54 6PZ 0.01237 0.05146 -0.00481 0.02177 -0.02139
|
|
55 7PX -0.12885 0.07340 0.10222 0.04970 -0.54359
|
|
56 7PY 0.68245 0.00068 -0.10272 0.15541 0.24578
|
|
57 7PZ 0.16532 0.20554 -0.14807 0.10067 0.22561
|
|
58 8PX -4.38144 1.63155 1.78372 1.37858 -1.43260
|
|
59 8PY -0.13791 0.99481 -1.52217 -0.70711 -2.79775
|
|
60 8PZ 1.48458 1.54265 -0.62008 2.35106 1.62283
|
|
61 9PX -0.29500 0.21653 0.51957 0.01696 -0.93573
|
|
62 9PY 0.02240 0.11641 -0.11886 -0.22547 -0.67117
|
|
63 9PZ 0.15745 0.27750 0.07203 0.38778 0.34657
|
|
64 10D 0 0.00013 -0.01666 -0.00223 -0.01636 -0.00091
|
|
65 10D+1 0.01511 0.00741 -0.00259 0.00875 -0.00248
|
|
66 10D-1 -0.00338 0.00236 0.01551 0.00700 0.00382
|
|
67 10D+2 -0.01690 0.00904 0.02461 0.00845 -0.00965
|
|
68 10D-2 0.00556 0.00300 -0.00761 -0.00010 -0.01771
|
|
69 11D 0 -0.07174 0.02802 -0.06173 -0.04054 -0.04841
|
|
70 11D+1 -0.13580 0.00246 -0.02219 -0.00165 -0.09020
|
|
71 11D-1 -0.01973 -0.01252 -0.07535 0.04717 0.04614
|
|
72 11D+2 -0.03367 0.00480 -0.20564 -0.03341 0.01736
|
|
73 11D-2 0.00797 0.03333 -0.09018 0.00212 0.12937
|
|
74 12D 0 0.64361 1.39123 -0.01383 1.36283 -0.08646
|
|
75 12D+1 -1.04962 -0.41580 0.69277 -0.93767 -0.79561
|
|
76 12D-1 0.25727 -0.42381 -0.69431 -0.44047 -0.98060
|
|
77 12D+2 2.23538 -1.03747 -0.78834 -0.44576 0.98491
|
|
78 12D-2 -1.43235 -0.68117 1.43943 0.46678 2.03359
|
|
79 13F 0 -0.00078 -0.00801 0.00148 -0.00511 -0.01326
|
|
80 13F+1 -0.00345 0.00798 0.00022 0.01796 -0.00817
|
|
81 13F-1 -0.01474 0.00007 -0.00169 0.00864 -0.02533
|
|
82 13F+2 -0.00420 -0.00256 0.00027 -0.00668 0.02517
|
|
83 13F-2 0.01658 -0.00084 -0.00687 -0.00232 -0.00098
|
|
84 13F+3 0.00152 -0.00782 -0.00065 -0.00545 -0.00189
|
|
85 13F-3 -0.02351 -0.00288 0.01788 -0.00909 -0.03417
|
|
86 14F 0 -0.04247 0.08747 0.02882 0.03885 -0.00479
|
|
87 14F+1 0.00416 -0.13847 0.02304 -0.21262 0.02549
|
|
88 14F-1 0.08333 -0.01263 -0.06751 -0.10162 0.16737
|
|
89 14F+2 0.11823 0.04888 -0.07936 0.01904 -0.08184
|
|
90 14F-2 -0.13301 0.01618 0.07441 0.04869 0.13250
|
|
91 14F+3 -0.08152 0.05071 0.12551 0.08038 -0.09079
|
|
92 14F-3 0.10944 0.05255 -0.29370 0.07845 0.13729
|
|
93 3 H 1S -0.02752 -0.01701 -0.01845 -0.02906 -0.07272
|
|
94 2S -4.29110 -0.47188 -1.86431 -0.64518 -3.99857
|
|
95 3S -2.20674 0.01523 -1.72527 -0.57894 -6.19912
|
|
96 4S -0.02138 -0.00437 -0.24285 -0.00921 -0.26988
|
|
97 5PX 0.02830 0.03964 0.02126 -0.04049 0.02006
|
|
98 5PY -0.01491 0.01798 -0.05995 0.01819 0.06674
|
|
99 5PZ 0.01245 -0.06542 -0.00111 0.05108 0.00640
|
|
100 6PX 0.53578 -1.20347 0.04169 1.43356 1.39788
|
|
101 6PY 1.43487 -0.44094 2.41250 -0.34788 -1.28749
|
|
102 6PZ 0.67826 1.84608 0.50144 -1.83024 1.36059
|
|
103 7PX 0.22139 -0.75519 -0.22953 0.69038 1.20747
|
|
104 7PY 0.98089 -0.29387 1.44703 -0.23315 -0.41067
|
|
105 7PZ 0.33957 0.97130 0.36883 -1.01415 1.16207
|
|
106 8D 0 -0.00004 -0.03452 0.00785 0.03987 -0.01948
|
|
107 8D+1 -0.04207 -0.01340 -0.02462 0.02021 -0.11170
|
|
108 8D-1 -0.01698 -0.01101 -0.04751 0.00939 -0.00681
|
|
109 8D+2 -0.00725 0.01579 0.01512 -0.03720 -0.10331
|
|
110 8D-2 -0.02668 0.02308 -0.06479 0.00675 -0.00711
|
|
111 9D 0 -0.24118 -1.08001 -0.10068 0.95251 -0.09255
|
|
112 9D+1 0.29280 -0.47240 0.02453 0.46244 -0.14771
|
|
113 9D-1 -0.67896 0.21751 -0.84203 0.27957 0.11363
|
|
114 9D+2 0.03341 0.62415 0.56922 -0.44577 0.13262
|
|
115 9D-2 -0.83712 0.04356 -0.65628 -0.07125 0.57893
|
|
116 4 H 1S -0.02752 0.01701 0.01845 -0.02906 -0.07272
|
|
117 2S -4.29110 0.47188 1.86431 -0.64518 -3.99857
|
|
118 3S -2.20674 -0.01523 1.72527 -0.57894 -6.19912
|
|
119 4S -0.02138 0.00437 0.24285 -0.00921 -0.26988
|
|
120 5PX -0.02830 0.03964 0.02126 0.04049 -0.02006
|
|
121 5PY 0.01491 0.01798 -0.05995 -0.01819 -0.06674
|
|
122 5PZ 0.01245 0.06542 0.00111 0.05108 0.00640
|
|
123 6PX -0.53578 -1.20347 0.04169 -1.43356 -1.39788
|
|
124 6PY -1.43487 -0.44094 2.41250 0.34788 1.28749
|
|
125 6PZ 0.67826 -1.84608 -0.50144 -1.83024 1.36059
|
|
126 7PX -0.22139 -0.75519 -0.22953 -0.69038 -1.20747
|
|
127 7PY -0.98089 -0.29387 1.44703 0.23315 0.41067
|
|
128 7PZ 0.33957 -0.97130 -0.36883 -1.01415 1.16207
|
|
129 8D 0 -0.00004 0.03452 -0.00785 0.03987 -0.01948
|
|
130 8D+1 0.04207 -0.01340 -0.02462 -0.02021 0.11170
|
|
131 8D-1 0.01698 -0.01101 -0.04751 -0.00939 0.00681
|
|
132 8D+2 -0.00725 -0.01579 -0.01512 -0.03720 -0.10331
|
|
133 8D-2 -0.02668 -0.02308 0.06479 0.00675 -0.00711
|
|
134 9D 0 -0.24118 1.08001 0.10068 0.95251 -0.09255
|
|
135 9D+1 -0.29280 -0.47240 0.02453 -0.46244 0.14771
|
|
136 9D-1 0.67896 0.21751 -0.84203 -0.27957 -0.11363
|
|
137 9D+2 0.03341 -0.62415 -0.56922 -0.44577 0.13262
|
|
138 9D-2 -0.83712 -0.04356 0.65628 -0.07125 0.57893
|
|
61 62 63 64 65
|
|
V V V V V
|
|
Eigenvalues -- 1.83164 1.94039 1.99357 2.03056 2.11707
|
|
1 1 O 1S -0.02330 -0.01015 0.01748 -0.00326 0.00159
|
|
2 2S 0.28701 -0.14221 -0.35413 0.18301 -0.18429
|
|
3 3S 0.08715 -0.07581 -0.12984 0.09881 -0.04754
|
|
4 4S 1.02565 9.03463 -3.02498 -1.82019 -0.51661
|
|
5 5S -0.97368 6.66184 -2.44902 -0.01631 0.12132
|
|
6 6PX -0.02423 0.11078 -0.09632 0.05124 -0.06687
|
|
7 6PY -0.07380 0.05661 -0.01771 0.02146 0.01088
|
|
8 6PZ -0.00122 0.06275 -0.10015 0.00073 -0.02181
|
|
9 7PX -0.16728 0.76573 -0.49131 0.03760 -0.18050
|
|
10 7PY -0.23330 0.19184 -0.32028 0.15801 0.00308
|
|
11 7PZ 0.04600 0.51857 -0.35010 -0.02786 -0.09428
|
|
12 8PX 0.95834 0.44593 0.04929 -2.35127 -1.01842
|
|
13 8PY 2.45708 -3.38426 -0.14044 -1.02908 -1.84042
|
|
14 8PZ -0.28482 -0.32574 -0.42983 -0.84404 -0.79901
|
|
15 9PX 0.05825 0.37411 -0.33721 0.09296 -0.27908
|
|
16 9PY 0.81247 -0.67262 -0.00925 0.07069 -0.30465
|
|
17 9PZ -0.35322 0.43630 -0.28067 -0.11889 0.12479
|
|
18 10D 0 0.01313 0.00765 -0.00517 -0.00138 0.00020
|
|
19 10D+1 0.00341 -0.00680 0.00940 -0.00127 0.00076
|
|
20 10D-1 -0.00798 -0.01227 0.00006 -0.00304 0.00643
|
|
21 10D+2 0.00938 0.00987 0.00035 -0.00157 0.00316
|
|
22 10D-2 -0.02820 -0.00540 0.01616 0.00622 -0.00615
|
|
23 11D 0 -0.05798 0.01442 -0.06613 0.16981 -0.09910
|
|
24 11D+1 0.12586 -0.16855 0.14779 -0.17820 -0.13938
|
|
25 11D-1 -0.16229 -0.00417 -0.33954 -0.52354 0.11287
|
|
26 11D+2 -0.00095 0.00079 -0.02765 -0.26224 0.04302
|
|
27 11D-2 0.08429 0.04172 0.07545 0.00263 -0.62396
|
|
28 12D 0 0.03675 -0.72532 0.13037 -0.37445 -0.14238
|
|
29 12D+1 0.23805 -0.09772 -0.17158 -0.60840 -0.21097
|
|
30 12D-1 1.02218 0.60276 0.12537 0.04381 -0.09768
|
|
31 12D+2 0.66629 -1.36928 0.27190 -0.76496 -0.83787
|
|
32 12D-2 0.69289 0.34026 -0.53782 0.17823 0.36547
|
|
33 13F 0 0.01092 -0.00582 -0.02302 0.03141 0.01814
|
|
34 13F+1 -0.00269 -0.00250 0.00800 -0.01260 -0.00409
|
|
35 13F-1 -0.02416 -0.00337 0.01853 0.01826 0.00569
|
|
36 13F+2 -0.00529 -0.00977 0.02555 -0.03432 0.00245
|
|
37 13F-2 -0.01762 -0.00824 0.00488 -0.00839 -0.02953
|
|
38 13F+3 -0.01132 0.00952 0.02444 -0.00129 0.00532
|
|
39 13F-3 -0.03423 -0.00293 0.02561 -0.02990 0.00040
|
|
40 14F 0 -0.14111 0.08344 0.09738 -0.18127 -0.17825
|
|
41 14F+1 0.01298 0.02555 -0.03515 0.00292 -0.01028
|
|
42 14F-1 0.18861 0.08567 -0.13774 -0.23212 -0.01457
|
|
43 14F+2 0.00807 0.09851 -0.13819 0.01146 -0.11944
|
|
44 14F-2 0.22441 0.12626 0.00162 -0.01787 0.30912
|
|
45 14F+3 0.14062 -0.08694 -0.21569 -0.16090 -0.18081
|
|
46 14F-3 0.31407 0.10880 -0.15018 0.20372 0.02037
|
|
47 2 O 1S -0.02330 0.01015 0.01748 -0.00326 -0.00159
|
|
48 2S 0.28701 0.14221 -0.35413 0.18301 0.18429
|
|
49 3S 0.08715 0.07581 -0.12984 0.09881 0.04754
|
|
50 4S 1.02565 -9.03463 -3.02498 -1.82019 0.51661
|
|
51 5S -0.97368 -6.66184 -2.44902 -0.01631 -0.12132
|
|
52 6PX 0.02423 0.11078 0.09632 -0.05124 -0.06687
|
|
53 6PY 0.07380 0.05661 0.01771 -0.02146 0.01088
|
|
54 6PZ -0.00122 -0.06275 -0.10015 0.00073 0.02181
|
|
55 7PX 0.16728 0.76573 0.49131 -0.03760 -0.18050
|
|
56 7PY 0.23330 0.19184 0.32028 -0.15801 0.00308
|
|
57 7PZ 0.04600 -0.51857 -0.35010 -0.02786 0.09428
|
|
58 8PX -0.95834 0.44593 -0.04929 2.35127 -1.01842
|
|
59 8PY -2.45708 -3.38426 0.14044 1.02908 -1.84042
|
|
60 8PZ -0.28482 0.32574 -0.42983 -0.84404 0.79901
|
|
61 9PX -0.05825 0.37411 0.33721 -0.09296 -0.27908
|
|
62 9PY -0.81247 -0.67262 0.00925 -0.07069 -0.30465
|
|
63 9PZ -0.35322 -0.43630 -0.28067 -0.11889 -0.12479
|
|
64 10D 0 0.01313 -0.00765 -0.00517 -0.00138 -0.00020
|
|
65 10D+1 -0.00341 -0.00680 -0.00940 0.00127 0.00076
|
|
66 10D-1 0.00798 -0.01227 -0.00006 0.00304 0.00643
|
|
67 10D+2 0.00938 -0.00987 0.00035 -0.00157 -0.00316
|
|
68 10D-2 -0.02820 0.00540 0.01616 0.00622 0.00615
|
|
69 11D 0 -0.05798 -0.01442 -0.06613 0.16981 0.09910
|
|
70 11D+1 -0.12586 -0.16855 -0.14779 0.17820 -0.13938
|
|
71 11D-1 0.16229 -0.00417 0.33954 0.52354 0.11287
|
|
72 11D+2 -0.00095 -0.00079 -0.02765 -0.26224 -0.04302
|
|
73 11D-2 0.08429 -0.04172 0.07545 0.00263 0.62396
|
|
74 12D 0 0.03675 0.72532 0.13037 -0.37445 0.14238
|
|
75 12D+1 -0.23805 -0.09772 0.17158 0.60840 -0.21097
|
|
76 12D-1 -1.02218 0.60276 -0.12537 -0.04381 -0.09768
|
|
77 12D+2 0.66629 1.36928 0.27190 -0.76496 0.83787
|
|
78 12D-2 0.69289 -0.34026 -0.53782 0.17823 -0.36547
|
|
79 13F 0 0.01092 0.00582 -0.02302 0.03141 -0.01814
|
|
80 13F+1 0.00269 -0.00250 -0.00800 0.01260 -0.00409
|
|
81 13F-1 0.02416 -0.00337 -0.01853 -0.01826 0.00569
|
|
82 13F+2 -0.00529 0.00977 0.02555 -0.03432 -0.00245
|
|
83 13F-2 -0.01762 0.00824 0.00488 -0.00839 0.02953
|
|
84 13F+3 0.01132 0.00952 -0.02444 0.00129 0.00532
|
|
85 13F-3 0.03423 -0.00293 -0.02561 0.02990 0.00040
|
|
86 14F 0 -0.14111 -0.08344 0.09738 -0.18127 0.17825
|
|
87 14F+1 -0.01298 0.02555 0.03515 -0.00292 -0.01028
|
|
88 14F-1 -0.18861 0.08567 0.13774 0.23212 -0.01457
|
|
89 14F+2 0.00807 -0.09851 -0.13819 0.01146 0.11944
|
|
90 14F-2 0.22441 -0.12626 0.00162 -0.01787 -0.30912
|
|
91 14F+3 -0.14062 -0.08694 0.21569 0.16090 -0.18081
|
|
92 14F-3 -0.31407 0.10880 0.15018 -0.20372 0.02037
|
|
93 3 H 1S 0.07064 -0.08202 0.15186 -0.12319 0.04085
|
|
94 2S -1.56791 -1.39726 1.25465 2.84234 1.98846
|
|
95 3S 1.31306 -4.67192 3.88913 -0.18216 1.64817
|
|
96 4S -0.00957 -0.26106 0.17726 -0.02327 0.18445
|
|
97 5PX 0.02364 -0.04601 0.08312 -0.07794 0.02032
|
|
98 5PY 0.00656 -0.01444 0.03254 -0.02759 -0.01181
|
|
99 5PZ 0.00955 -0.04518 0.04141 -0.04683 0.01068
|
|
100 6PX -0.12480 2.05074 -1.59459 -0.09431 -0.66598
|
|
101 6PY -1.62715 -0.11586 -0.12561 0.22072 -0.17280
|
|
102 6PZ 0.46002 1.40403 -0.98680 -0.17379 -0.46152
|
|
103 7PX -0.03879 1.44639 -1.10578 0.20701 -0.29672
|
|
104 7PY -1.25192 -0.10586 -0.15823 0.11838 -0.11804
|
|
105 7PZ 0.35143 0.84045 -0.66024 0.25952 -0.34324
|
|
106 8D 0 -0.02121 0.02430 0.00406 -0.01278 -0.00973
|
|
107 8D+1 0.02300 -0.06253 -0.00506 0.06741 0.02461
|
|
108 8D-1 0.03756 -0.00416 -0.01670 0.00655 0.05567
|
|
109 8D+2 0.01525 -0.03349 -0.01676 0.04398 0.00602
|
|
110 8D-2 0.06168 0.00099 0.00705 0.05080 0.03522
|
|
111 9D 0 -0.37708 0.00729 -0.12620 0.37177 0.13556
|
|
112 9D+1 -0.18449 -0.92271 0.75533 -0.49664 0.01454
|
|
113 9D-1 0.05432 -0.01427 0.08062 -0.01771 -0.18890
|
|
114 9D+2 -0.45383 -0.67108 0.58346 0.05173 0.27029
|
|
115 9D-2 0.59872 -0.10154 0.10431 -0.35404 -0.18671
|
|
116 4 H 1S 0.07064 0.08202 0.15186 -0.12319 -0.04085
|
|
117 2S -1.56791 1.39726 1.25465 2.84234 -1.98846
|
|
118 3S 1.31306 4.67192 3.88913 -0.18216 -1.64817
|
|
119 4S -0.00957 0.26106 0.17726 -0.02327 -0.18445
|
|
120 5PX -0.02364 -0.04601 -0.08312 0.07794 0.02032
|
|
121 5PY -0.00656 -0.01444 -0.03254 0.02759 -0.01181
|
|
122 5PZ 0.00955 0.04518 0.04141 -0.04683 -0.01068
|
|
123 6PX 0.12480 2.05074 1.59459 0.09431 -0.66598
|
|
124 6PY 1.62715 -0.11586 0.12561 -0.22072 -0.17280
|
|
125 6PZ 0.46002 -1.40403 -0.98680 -0.17379 0.46152
|
|
126 7PX 0.03879 1.44639 1.10578 -0.20701 -0.29672
|
|
127 7PY 1.25192 -0.10586 0.15823 -0.11838 -0.11804
|
|
128 7PZ 0.35143 -0.84045 -0.66024 0.25952 0.34324
|
|
129 8D 0 -0.02121 -0.02430 0.00406 -0.01278 0.00973
|
|
130 8D+1 -0.02300 -0.06253 0.00506 -0.06741 0.02461
|
|
131 8D-1 -0.03756 -0.00416 0.01670 -0.00655 0.05567
|
|
132 8D+2 0.01525 0.03349 -0.01676 0.04398 -0.00602
|
|
133 8D-2 0.06168 -0.00099 0.00705 0.05080 -0.03522
|
|
134 9D 0 -0.37708 -0.00729 -0.12620 0.37177 -0.13556
|
|
135 9D+1 0.18449 -0.92271 -0.75533 0.49664 0.01454
|
|
136 9D-1 -0.05432 -0.01427 -0.08062 0.01771 -0.18890
|
|
137 9D+2 -0.45383 0.67108 0.58346 0.05173 -0.27029
|
|
138 9D-2 0.59872 0.10154 0.10431 -0.35404 0.18671
|
|
66 67 68 69 70
|
|
V V V V V
|
|
Eigenvalues -- 2.11971 2.24168 2.24851 2.26556 2.30929
|
|
1 1 O 1S 0.02526 -0.01213 0.01223 0.01128 0.00772
|
|
2 2S 0.23418 0.13854 -0.32371 -0.48264 -0.23563
|
|
3 3S 0.07892 0.07737 -0.13346 -0.19696 -0.09406
|
|
4 4S -1.85942 -0.19080 -1.00251 2.75941 1.79525
|
|
5 5S -1.23260 0.32467 0.50026 2.32970 1.06099
|
|
6 6PX 0.00685 0.06860 -0.06684 -0.03242 0.01674
|
|
7 6PY 0.07110 -0.00136 0.02820 0.05326 0.05838
|
|
8 6PZ -0.00471 0.01065 -0.04351 -0.02253 -0.01789
|
|
9 7PX -0.32967 0.20781 -0.14166 0.09786 0.03869
|
|
10 7PY -0.23722 0.24936 -0.01011 0.07977 0.02913
|
|
11 7PZ -0.21762 0.09840 -0.10764 0.08079 -0.00810
|
|
12 8PX -1.04112 0.29745 0.82345 0.59118 -0.43232
|
|
13 8PY 0.04278 -0.99331 1.63702 -1.57844 -1.39110
|
|
14 8PZ -0.95930 -0.76462 -0.01325 -0.21696 1.37051
|
|
15 9PX -0.38695 -0.01789 -0.04695 0.03059 -0.08676
|
|
16 9PY 0.17695 -0.13446 -0.16724 -0.60084 -0.38284
|
|
17 9PZ -0.10600 -0.01464 0.06931 -0.08193 0.30430
|
|
18 10D 0 -0.01329 0.00328 -0.00665 0.00877 0.00125
|
|
19 10D+1 0.00037 0.00118 -0.00098 0.00619 0.00783
|
|
20 10D-1 0.00301 -0.00380 -0.01919 -0.00052 0.02303
|
|
21 10D+2 -0.02469 0.01086 0.00433 0.00162 0.01020
|
|
22 10D-2 0.00420 0.01432 0.00011 -0.00137 0.00365
|
|
23 11D 0 -0.48723 -0.18694 -0.07837 0.47993 0.01000
|
|
24 11D+1 -0.04360 -0.18945 -0.13695 0.12230 -0.34504
|
|
25 11D-1 -0.02745 -0.26854 -0.06837 0.03000 0.32513
|
|
26 11D+2 -0.61534 0.33522 0.30511 0.08489 0.20699
|
|
27 11D-2 -0.07287 0.03084 0.22758 0.10695 0.14130
|
|
28 12D 0 0.40254 -0.26712 0.43501 -1.01070 -0.27355
|
|
29 12D+1 -0.44153 -0.33797 0.67792 -0.01512 -0.00748
|
|
30 12D-1 -0.06439 0.12889 1.16731 0.35996 -1.45957
|
|
31 12D+2 0.50793 -0.73746 0.20800 -0.19613 -0.80814
|
|
32 12D-2 -0.18355 -1.04353 0.30910 0.19738 0.06277
|
|
33 13F 0 0.02649 0.00938 -0.05115 -0.02123 0.01396
|
|
34 13F+1 -0.01315 -0.01066 -0.02215 0.06329 -0.01688
|
|
35 13F-1 0.01403 -0.04711 0.00251 -0.01481 -0.00950
|
|
36 13F+2 -0.03536 0.00345 0.00687 0.02348 0.05875
|
|
37 13F-2 -0.01460 0.00068 -0.02625 -0.00642 0.02350
|
|
38 13F+3 -0.00898 0.02462 0.00916 -0.00101 -0.00148
|
|
39 13F-3 0.03190 0.00460 -0.00637 0.00818 -0.01107
|
|
40 14F 0 -0.13888 -0.02164 0.47653 0.08512 -0.25203
|
|
41 14F+1 0.05783 0.07659 0.34227 -0.57591 0.12019
|
|
42 14F-1 -0.09938 0.45711 0.00444 0.14142 0.13285
|
|
43 14F+2 0.12143 -0.15997 0.20507 -0.04875 -0.73845
|
|
44 14F-2 0.00963 -0.03503 0.39347 0.17925 -0.15479
|
|
45 14F+3 -0.04042 -0.41628 -0.01646 0.13455 0.02560
|
|
46 14F-3 -0.39570 -0.14251 0.15181 0.05711 0.17071
|
|
47 2 O 1S 0.02526 -0.01213 -0.01223 -0.01128 -0.00772
|
|
48 2S 0.23418 0.13854 0.32371 0.48264 0.23563
|
|
49 3S 0.07892 0.07737 0.13346 0.19696 0.09406
|
|
50 4S -1.85942 -0.19080 1.00251 -2.75941 -1.79525
|
|
51 5S -1.23260 0.32467 -0.50026 -2.32970 -1.06099
|
|
52 6PX -0.00685 -0.06860 -0.06684 -0.03242 0.01674
|
|
53 6PY -0.07110 0.00136 0.02820 0.05326 0.05838
|
|
54 6PZ -0.00471 0.01065 0.04351 0.02253 0.01789
|
|
55 7PX 0.32967 -0.20781 -0.14166 0.09786 0.03869
|
|
56 7PY 0.23722 -0.24936 -0.01011 0.07977 0.02913
|
|
57 7PZ -0.21762 0.09840 0.10764 -0.08079 0.00810
|
|
58 8PX 1.04112 -0.29745 0.82345 0.59118 -0.43232
|
|
59 8PY -0.04278 0.99331 1.63702 -1.57844 -1.39110
|
|
60 8PZ -0.95930 -0.76462 0.01325 0.21696 -1.37051
|
|
61 9PX 0.38695 0.01789 -0.04695 0.03059 -0.08676
|
|
62 9PY -0.17695 0.13446 -0.16724 -0.60084 -0.38284
|
|
63 9PZ -0.10600 -0.01464 -0.06931 0.08193 -0.30430
|
|
64 10D 0 -0.01329 0.00328 0.00665 -0.00877 -0.00125
|
|
65 10D+1 -0.00037 -0.00118 -0.00098 0.00619 0.00783
|
|
66 10D-1 -0.00301 0.00380 -0.01919 -0.00052 0.02303
|
|
67 10D+2 -0.02469 0.01086 -0.00433 -0.00162 -0.01020
|
|
68 10D-2 0.00420 0.01432 -0.00011 0.00137 -0.00365
|
|
69 11D 0 -0.48723 -0.18694 0.07837 -0.47993 -0.01000
|
|
70 11D+1 0.04360 0.18945 -0.13695 0.12230 -0.34504
|
|
71 11D-1 0.02745 0.26854 -0.06837 0.03000 0.32513
|
|
72 11D+2 -0.61534 0.33522 -0.30511 -0.08489 -0.20699
|
|
73 11D-2 -0.07287 0.03084 -0.22758 -0.10695 -0.14130
|
|
74 12D 0 0.40254 -0.26712 -0.43501 1.01070 0.27355
|
|
75 12D+1 0.44153 0.33797 0.67792 -0.01512 -0.00748
|
|
76 12D-1 0.06439 -0.12889 1.16731 0.35996 -1.45957
|
|
77 12D+2 0.50793 -0.73746 -0.20800 0.19613 0.80814
|
|
78 12D-2 -0.18355 -1.04353 -0.30910 -0.19738 -0.06277
|
|
79 13F 0 0.02649 0.00938 0.05115 0.02123 -0.01396
|
|
80 13F+1 0.01315 0.01066 -0.02215 0.06329 -0.01688
|
|
81 13F-1 -0.01403 0.04711 0.00251 -0.01481 -0.00950
|
|
82 13F+2 -0.03536 0.00345 -0.00687 -0.02348 -0.05875
|
|
83 13F-2 -0.01460 0.00068 0.02625 0.00642 -0.02350
|
|
84 13F+3 0.00898 -0.02462 0.00916 -0.00101 -0.00148
|
|
85 13F-3 -0.03190 -0.00460 -0.00637 0.00818 -0.01107
|
|
86 14F 0 -0.13888 -0.02164 -0.47653 -0.08512 0.25203
|
|
87 14F+1 -0.05783 -0.07659 0.34227 -0.57591 0.12019
|
|
88 14F-1 0.09938 -0.45711 0.00444 0.14142 0.13285
|
|
89 14F+2 0.12143 -0.15997 -0.20507 0.04875 0.73845
|
|
90 14F-2 0.00963 -0.03503 -0.39347 -0.17925 0.15479
|
|
91 14F+3 0.04042 0.41628 -0.01646 0.13455 0.02560
|
|
92 14F-3 0.39570 0.14251 0.15181 0.05711 0.17071
|
|
93 3 H 1S -0.08144 -0.09974 0.11606 0.09393 -0.00034
|
|
94 2S 2.31075 1.05083 -1.61256 -1.03816 0.49504
|
|
95 3S 1.42328 -0.71197 0.77319 0.47266 0.62009
|
|
96 4S 0.05578 -0.03175 0.16098 0.16888 0.17055
|
|
97 5PX -0.04630 -0.04394 0.10139 0.03444 -0.01924
|
|
98 5PY 0.02205 -0.02237 -0.00493 0.00771 0.01418
|
|
99 5PZ -0.04143 -0.06705 0.02163 0.08044 -0.02269
|
|
100 6PX -0.94338 0.24311 -0.19608 -0.12795 0.05190
|
|
101 6PY -0.17212 0.50226 -0.66972 -0.27050 -0.35353
|
|
102 6PZ -0.36961 0.60569 -0.50074 0.45336 0.01112
|
|
103 7PX -0.22161 0.33334 -0.36456 -0.39656 -0.19150
|
|
104 7PY 0.12170 0.24133 -0.44645 -0.31369 -0.29326
|
|
105 7PZ -0.11174 0.33679 -0.47002 -0.00243 -0.14827
|
|
106 8D 0 -0.01414 0.04356 0.05443 -0.02743 0.01120
|
|
107 8D+1 0.11605 0.00607 -0.02381 -0.10739 -0.06106
|
|
108 8D-1 0.00642 0.01566 0.00234 -0.00480 0.02180
|
|
109 8D+2 0.04696 -0.02269 -0.06056 -0.02431 -0.00647
|
|
110 8D-2 -0.01001 0.00698 0.01655 0.00390 -0.00507
|
|
111 9D 0 -0.02352 -0.12898 -0.14959 -0.02830 -0.13219
|
|
112 9D+1 -0.13007 -0.50087 0.48999 0.26947 -0.01443
|
|
113 9D-1 -0.06986 -0.53393 0.17760 0.00498 0.22295
|
|
114 9D+2 0.11138 0.00775 0.22667 0.02249 -0.10796
|
|
115 9D-2 0.16013 -0.08601 0.44571 0.18584 0.27072
|
|
116 4 H 1S -0.08144 -0.09974 -0.11606 -0.09393 0.00034
|
|
117 2S 2.31075 1.05083 1.61256 1.03816 -0.49504
|
|
118 3S 1.42328 -0.71197 -0.77319 -0.47266 -0.62009
|
|
119 4S 0.05578 -0.03175 -0.16098 -0.16888 -0.17055
|
|
120 5PX 0.04630 0.04394 0.10139 0.03444 -0.01924
|
|
121 5PY -0.02205 0.02237 -0.00493 0.00771 0.01418
|
|
122 5PZ -0.04143 -0.06705 -0.02163 -0.08044 0.02269
|
|
123 6PX 0.94338 -0.24311 -0.19608 -0.12795 0.05190
|
|
124 6PY 0.17212 -0.50226 -0.66972 -0.27050 -0.35353
|
|
125 6PZ -0.36961 0.60569 0.50074 -0.45336 -0.01112
|
|
126 7PX 0.22161 -0.33334 -0.36456 -0.39656 -0.19150
|
|
127 7PY -0.12170 -0.24133 -0.44645 -0.31369 -0.29326
|
|
128 7PZ -0.11174 0.33679 0.47002 0.00243 0.14827
|
|
129 8D 0 -0.01414 0.04356 -0.05443 0.02743 -0.01120
|
|
130 8D+1 -0.11605 -0.00607 -0.02381 -0.10739 -0.06106
|
|
131 8D-1 -0.00642 -0.01566 0.00234 -0.00480 0.02180
|
|
132 8D+2 0.04696 -0.02269 0.06056 0.02431 0.00647
|
|
133 8D-2 -0.01001 0.00698 -0.01655 -0.00390 0.00507
|
|
134 9D 0 -0.02352 -0.12898 0.14959 0.02830 0.13219
|
|
135 9D+1 0.13007 0.50087 0.48999 0.26947 -0.01443
|
|
136 9D-1 0.06986 0.53393 0.17760 0.00498 0.22295
|
|
137 9D+2 0.11138 0.00775 -0.22667 -0.02249 0.10796
|
|
138 9D-2 0.16013 -0.08601 -0.44571 -0.18584 -0.27072
|
|
71 72 73 74 75
|
|
V V V V V
|
|
Eigenvalues -- 2.36379 2.39267 2.43872 2.49036 2.53411
|
|
1 1 O 1S -0.00669 -0.00044 0.00240 -0.00583 -0.01418
|
|
2 2S -0.16426 -0.16097 -0.16027 -0.16446 0.44867
|
|
3 3S -0.04059 -0.06174 -0.11214 -0.14001 0.23399
|
|
4 4S -1.77799 -0.66539 7.36457 7.05607 -3.37226
|
|
5 5S -1.23234 -0.58024 4.10644 4.71590 -0.94818
|
|
6 6PX -0.07651 -0.03050 0.08686 0.00622 -0.02314
|
|
7 6PY -0.02168 -0.02369 -0.00818 -0.01873 0.00093
|
|
8 6PZ -0.03437 -0.04549 0.05514 0.04391 0.05412
|
|
9 7PX -0.51007 -0.17517 0.69490 0.28631 -0.36189
|
|
10 7PY -0.31505 -0.16794 0.23819 -0.32180 -0.13490
|
|
11 7PZ -0.27941 -0.15160 0.49143 0.25353 -0.13299
|
|
12 8PX 1.26297 -0.43585 1.41978 0.96829 -1.83670
|
|
13 8PY 1.16476 0.12530 -2.24607 -4.69638 1.10007
|
|
14 8PZ -0.17504 0.06354 1.47050 0.13807 -1.48996
|
|
15 9PX 0.33382 -0.12829 0.17753 0.02976 0.24539
|
|
16 9PY 0.18187 0.07012 -0.42734 -1.14374 0.36020
|
|
17 9PZ -0.09111 0.07563 0.12226 -0.14917 -0.11202
|
|
18 10D 0 0.00206 -0.00308 -0.00012 0.00775 -0.00202
|
|
19 10D+1 -0.00230 -0.00883 0.00471 -0.00155 0.00816
|
|
20 10D-1 0.00187 -0.00034 0.00621 -0.01127 0.01045
|
|
21 10D+2 0.00169 -0.00176 0.00816 0.01430 0.00768
|
|
22 10D-2 0.01181 -0.00810 -0.00158 -0.00794 0.01620
|
|
23 11D 0 0.30751 -0.35863 -0.25092 -0.02202 -0.06996
|
|
24 11D+1 -0.52827 -0.37202 0.82397 0.29623 -0.30922
|
|
25 11D-1 0.10900 0.07302 0.01830 -0.09841 -0.02576
|
|
26 11D+2 -0.20805 0.23139 0.26867 0.06841 -0.33171
|
|
27 11D-2 0.18631 -0.10867 0.04842 -0.21328 0.16124
|
|
28 12D 0 -0.15782 0.32585 0.08135 -0.66720 0.35063
|
|
29 12D+1 0.89613 0.68800 -0.25909 0.20914 -0.69215
|
|
30 12D-1 0.31807 -0.15508 -0.38673 0.29841 0.29774
|
|
31 12D+2 0.51226 0.10549 -0.61021 -1.35516 -0.63569
|
|
32 12D-2 -0.71809 0.77604 -0.11699 -0.27462 -0.35546
|
|
33 13F 0 0.04875 0.01227 -0.05742 -0.02587 -0.03847
|
|
34 13F+1 0.00692 -0.06043 0.01593 -0.00441 -0.00948
|
|
35 13F-1 -0.00573 0.03423 0.03218 -0.02882 0.00648
|
|
36 13F+2 -0.03932 -0.00151 0.07600 -0.00124 -0.01900
|
|
37 13F-2 0.02103 0.01635 0.00849 0.04281 0.00880
|
|
38 13F+3 0.02209 -0.00597 0.01864 0.00198 0.02454
|
|
39 13F-3 0.00838 -0.01541 0.01201 -0.03957 -0.03152
|
|
40 14F 0 -0.37014 -0.11326 0.32448 0.22754 0.63874
|
|
41 14F+1 -0.10854 0.61292 -0.02809 0.11630 -0.00599
|
|
42 14F-1 0.05293 -0.29424 -0.29370 0.45645 -0.10237
|
|
43 14F+2 0.30100 0.07180 -0.48337 0.20371 -0.18959
|
|
44 14F-2 -0.25476 -0.16477 -0.00073 -0.31291 -0.25129
|
|
45 14F+3 -0.35105 0.17765 -0.01717 -0.06479 -0.60707
|
|
46 14F-3 -0.12719 0.14247 -0.03726 0.69490 0.17189
|
|
47 2 O 1S -0.00669 -0.00044 -0.00240 0.00583 -0.01418
|
|
48 2S -0.16426 -0.16097 0.16027 0.16446 0.44867
|
|
49 3S -0.04059 -0.06174 0.11214 0.14001 0.23399
|
|
50 4S -1.77799 -0.66539 -7.36457 -7.05607 -3.37226
|
|
51 5S -1.23234 -0.58024 -4.10644 -4.71590 -0.94818
|
|
52 6PX 0.07651 0.03050 0.08686 0.00622 0.02314
|
|
53 6PY 0.02168 0.02369 -0.00818 -0.01873 -0.00093
|
|
54 6PZ -0.03437 -0.04549 -0.05514 -0.04391 0.05412
|
|
55 7PX 0.51007 0.17517 0.69490 0.28631 0.36189
|
|
56 7PY 0.31505 0.16794 0.23819 -0.32180 0.13490
|
|
57 7PZ -0.27941 -0.15160 -0.49143 -0.25353 -0.13299
|
|
58 8PX -1.26297 0.43585 1.41978 0.96829 1.83670
|
|
59 8PY -1.16476 -0.12530 -2.24607 -4.69638 -1.10007
|
|
60 8PZ -0.17504 0.06354 -1.47050 -0.13807 -1.48996
|
|
61 9PX -0.33382 0.12829 0.17753 0.02976 -0.24539
|
|
62 9PY -0.18187 -0.07012 -0.42734 -1.14374 -0.36020
|
|
63 9PZ -0.09111 0.07563 -0.12226 0.14917 -0.11202
|
|
64 10D 0 0.00206 -0.00308 0.00012 -0.00775 -0.00202
|
|
65 10D+1 0.00230 0.00883 0.00471 -0.00155 -0.00816
|
|
66 10D-1 -0.00187 0.00034 0.00621 -0.01127 -0.01045
|
|
67 10D+2 0.00169 -0.00176 -0.00816 -0.01430 0.00768
|
|
68 10D-2 0.01181 -0.00810 0.00158 0.00794 0.01620
|
|
69 11D 0 0.30751 -0.35863 0.25092 0.02202 -0.06996
|
|
70 11D+1 0.52827 0.37202 0.82397 0.29623 0.30922
|
|
71 11D-1 -0.10900 -0.07302 0.01830 -0.09841 0.02576
|
|
72 11D+2 -0.20805 0.23139 -0.26867 -0.06841 -0.33171
|
|
73 11D-2 0.18631 -0.10867 -0.04842 0.21328 0.16124
|
|
74 12D 0 -0.15782 0.32585 -0.08135 0.66720 0.35063
|
|
75 12D+1 -0.89613 -0.68800 -0.25909 0.20914 0.69215
|
|
76 12D-1 -0.31807 0.15508 -0.38673 0.29841 -0.29774
|
|
77 12D+2 0.51226 0.10549 0.61021 1.35516 -0.63569
|
|
78 12D-2 -0.71809 0.77604 0.11699 0.27462 -0.35546
|
|
79 13F 0 0.04875 0.01227 0.05742 0.02587 -0.03847
|
|
80 13F+1 -0.00692 0.06043 0.01593 -0.00441 0.00948
|
|
81 13F-1 0.00573 -0.03423 0.03218 -0.02882 -0.00648
|
|
82 13F+2 -0.03932 -0.00151 -0.07600 0.00124 -0.01900
|
|
83 13F-2 0.02103 0.01635 -0.00849 -0.04281 0.00880
|
|
84 13F+3 -0.02209 0.00597 0.01864 0.00198 -0.02454
|
|
85 13F-3 -0.00838 0.01541 0.01201 -0.03957 0.03152
|
|
86 14F 0 -0.37014 -0.11326 -0.32448 -0.22754 0.63874
|
|
87 14F+1 0.10854 -0.61292 -0.02809 0.11630 0.00599
|
|
88 14F-1 -0.05293 0.29424 -0.29370 0.45645 0.10237
|
|
89 14F+2 0.30100 0.07180 0.48337 -0.20371 -0.18959
|
|
90 14F-2 -0.25476 -0.16477 0.00073 0.31291 -0.25129
|
|
91 14F+3 0.35105 -0.17765 -0.01717 -0.06479 0.60707
|
|
92 14F-3 0.12719 -0.14247 -0.03726 0.69490 -0.17189
|
|
93 3 H 1S 0.00124 0.02966 0.02070 0.01789 -0.08727
|
|
94 2S 0.21732 -0.27717 -2.97521 -1.63325 4.30793
|
|
95 3S 2.19609 1.13605 -3.49189 -1.52230 0.92287
|
|
96 4S 0.12047 0.05010 -0.18812 0.07761 0.06919
|
|
97 5PX -0.01039 0.06261 0.02214 0.02988 -0.10963
|
|
98 5PY 0.04748 0.01703 -0.01059 -0.01920 0.01933
|
|
99 5PZ 0.00301 -0.00976 0.01136 0.01879 -0.08676
|
|
100 6PX -1.14607 -0.53700 1.96741 0.86445 -0.45295
|
|
101 6PY -0.83939 -0.05134 0.69879 1.05149 -1.43310
|
|
102 6PZ -0.63642 -0.43779 1.22908 0.37164 -0.65982
|
|
103 7PX -0.79330 -0.40049 1.08346 0.41833 0.15847
|
|
104 7PY -0.71851 -0.15243 0.33197 0.67387 -0.82500
|
|
105 7PZ -0.43982 -0.38502 0.71776 0.14135 0.02266
|
|
106 8D 0 0.01948 0.02617 0.00562 -0.00672 0.06352
|
|
107 8D+1 0.05994 0.04064 -0.15778 -0.05259 0.09498
|
|
108 8D-1 0.00893 0.01308 -0.02210 0.01953 0.00900
|
|
109 8D+2 0.07682 0.01333 -0.13120 -0.10097 0.10088
|
|
110 8D-2 -0.00614 -0.01502 -0.06887 0.03116 0.02332
|
|
111 9D 0 -0.07969 -0.20546 -0.07722 0.22725 -0.23065
|
|
112 9D+1 0.30857 0.16810 -0.28970 -0.05170 -0.24415
|
|
113 9D-1 0.18061 0.18023 -0.23878 -0.22316 0.42249
|
|
114 9D+2 0.07237 0.34424 -0.34518 0.22828 -0.57334
|
|
115 9D-2 0.60421 -0.08502 -0.19535 -0.51359 0.37258
|
|
116 4 H 1S 0.00124 0.02966 -0.02070 -0.01789 -0.08727
|
|
117 2S 0.21732 -0.27717 2.97521 1.63325 4.30793
|
|
118 3S 2.19609 1.13605 3.49189 1.52230 0.92287
|
|
119 4S 0.12047 0.05010 0.18812 -0.07761 0.06919
|
|
120 5PX 0.01039 -0.06261 0.02214 0.02988 0.10963
|
|
121 5PY -0.04748 -0.01703 -0.01059 -0.01920 -0.01933
|
|
122 5PZ 0.00301 -0.00976 -0.01136 -0.01879 -0.08676
|
|
123 6PX 1.14607 0.53700 1.96741 0.86445 0.45295
|
|
124 6PY 0.83939 0.05134 0.69879 1.05149 1.43310
|
|
125 6PZ -0.63642 -0.43779 -1.22908 -0.37164 -0.65982
|
|
126 7PX 0.79330 0.40049 1.08346 0.41833 -0.15847
|
|
127 7PY 0.71851 0.15243 0.33197 0.67387 0.82500
|
|
128 7PZ -0.43982 -0.38502 -0.71776 -0.14135 0.02266
|
|
129 8D 0 0.01948 0.02617 -0.00562 0.00672 0.06352
|
|
130 8D+1 -0.05994 -0.04064 -0.15778 -0.05259 -0.09498
|
|
131 8D-1 -0.00893 -0.01308 -0.02210 0.01953 -0.00900
|
|
132 8D+2 0.07682 0.01333 0.13120 0.10097 0.10088
|
|
133 8D-2 -0.00614 -0.01502 0.06887 -0.03116 0.02332
|
|
134 9D 0 -0.07969 -0.20546 0.07722 -0.22725 -0.23065
|
|
135 9D+1 -0.30857 -0.16810 -0.28970 -0.05170 0.24415
|
|
136 9D-1 -0.18061 -0.18023 -0.23878 -0.22316 -0.42249
|
|
137 9D+2 0.07237 0.34424 0.34518 -0.22828 -0.57334
|
|
138 9D-2 0.60421 -0.08502 0.19535 0.51359 0.37258
|
|
76 77 78 79 80
|
|
V V V V V
|
|
Eigenvalues -- 2.57405 2.59126 2.65077 2.71145 2.72482
|
|
1 1 O 1S -0.00066 0.00673 -0.00423 -0.00765 -0.00386
|
|
2 2S 0.13814 -0.08409 0.20682 0.51810 0.47369
|
|
3 3S 0.15721 0.03909 0.11261 0.29743 0.23268
|
|
4 4S -9.94363 -2.68414 -2.22062 -7.40809 -3.95357
|
|
5 5S -2.71160 -2.62224 -0.27694 -3.73104 -2.46495
|
|
6 6PX -0.05442 -0.07633 0.04580 0.02708 -0.00953
|
|
7 6PY 0.03478 0.04295 0.04258 0.01723 0.03397
|
|
8 6PZ -0.08467 0.02180 -0.06921 -0.07159 0.04247
|
|
9 7PX -0.80335 -0.48235 -0.06123 -0.49526 -0.30401
|
|
10 7PY -0.09625 0.13901 0.07070 -0.13714 -0.12066
|
|
11 7PZ -0.57437 -0.21120 -0.22411 -0.41528 -0.17563
|
|
12 8PX -7.64961 -4.21867 -2.00409 -3.81538 -3.36600
|
|
13 8PY -2.18035 -4.07804 0.08048 -0.92122 0.04701
|
|
14 8PZ -3.60511 -3.32244 -1.09007 -5.50819 -0.87992
|
|
15 9PX -0.56375 -0.33709 -0.09968 -0.30200 -0.28399
|
|
16 9PY -0.29246 -0.10425 -0.09736 0.33789 0.36141
|
|
17 9PZ -0.29641 -0.42177 0.01909 -0.26698 -0.01789
|
|
18 10D 0 -0.00256 -0.00456 0.00259 -0.00099 -0.00701
|
|
19 10D+1 0.00623 0.01363 0.01421 0.00427 0.00226
|
|
20 10D-1 0.00111 0.00148 -0.01653 -0.00403 -0.00046
|
|
21 10D+2 -0.00143 0.00740 0.00828 -0.00294 0.00563
|
|
22 10D-2 -0.00942 -0.00783 0.00529 0.00794 0.00063
|
|
23 11D 0 0.15507 0.26840 -0.00456 -0.32370 0.16591
|
|
24 11D+1 -0.99482 -0.53395 -0.01416 -0.80268 -0.05479
|
|
25 11D-1 -0.35901 -0.21833 0.57497 -0.02425 -0.08243
|
|
26 11D+2 -0.53114 -0.21937 -0.11727 -0.27240 -0.35594
|
|
27 11D-2 -0.32610 0.01847 -0.04253 -0.51629 -0.05155
|
|
28 12D 0 -0.46057 -0.13419 -0.12806 -0.22452 0.40288
|
|
29 12D+1 -1.62898 -1.15653 -0.78291 -1.79980 -0.91312
|
|
30 12D-1 -0.33514 0.15634 -0.49896 0.59728 0.16171
|
|
31 12D+2 -1.51762 -1.98520 -0.75575 -0.73320 -0.84655
|
|
32 12D-2 1.21976 -0.95478 0.29136 -0.02728 -0.23347
|
|
33 13F 0 0.00354 -0.00824 0.05403 -0.01696 -0.00630
|
|
34 13F+1 -0.01115 0.00050 -0.00285 0.01222 -0.02359
|
|
35 13F-1 -0.01748 0.02604 0.00063 0.00634 -0.07745
|
|
36 13F+2 -0.03152 -0.01749 0.06990 -0.03905 0.00243
|
|
37 13F-2 -0.01452 0.01594 0.01020 -0.00854 -0.02697
|
|
38 13F+3 -0.07109 0.04528 0.00923 -0.07410 0.00347
|
|
39 13F-3 -0.01269 -0.00168 -0.01518 -0.02747 0.03134
|
|
40 14F 0 0.31253 0.38086 -0.33366 0.57397 0.31493
|
|
41 14F+1 -0.09873 -0.08029 -0.13868 -0.59149 0.22179
|
|
42 14F-1 0.12235 -0.33031 -0.06043 -0.11491 0.87017
|
|
43 14F+2 -0.37356 -0.20354 -0.77872 -0.11326 -0.41280
|
|
44 14F-2 -0.12910 -0.36447 -0.12800 -0.15051 0.17787
|
|
45 14F+3 0.59966 -0.64255 -0.27276 0.40555 -0.25757
|
|
46 14F-3 -0.14698 -0.17228 0.11449 0.12659 -0.43836
|
|
47 2 O 1S -0.00066 -0.00673 -0.00423 0.00765 0.00386
|
|
48 2S 0.13814 0.08409 0.20682 -0.51810 -0.47369
|
|
49 3S 0.15721 -0.03909 0.11261 -0.29743 -0.23268
|
|
50 4S -9.94363 2.68414 -2.22062 7.40809 3.95357
|
|
51 5S -2.71160 2.62224 -0.27694 3.73104 2.46495
|
|
52 6PX 0.05442 -0.07633 -0.04580 0.02708 -0.00953
|
|
53 6PY -0.03478 0.04295 -0.04258 0.01723 0.03397
|
|
54 6PZ -0.08467 -0.02180 -0.06921 0.07159 -0.04247
|
|
55 7PX 0.80335 -0.48235 0.06123 -0.49526 -0.30401
|
|
56 7PY 0.09625 0.13901 -0.07070 -0.13714 -0.12066
|
|
57 7PZ -0.57437 0.21120 -0.22411 0.41528 0.17563
|
|
58 8PX 7.64961 -4.21867 2.00409 -3.81538 -3.36600
|
|
59 8PY 2.18035 -4.07804 -0.08048 -0.92122 0.04701
|
|
60 8PZ -3.60511 3.32244 -1.09007 5.50819 0.87992
|
|
61 9PX 0.56375 -0.33709 0.09968 -0.30200 -0.28399
|
|
62 9PY 0.29246 -0.10425 0.09736 0.33789 0.36141
|
|
63 9PZ -0.29641 0.42177 0.01909 0.26698 0.01789
|
|
64 10D 0 -0.00256 0.00456 0.00259 0.00099 0.00701
|
|
65 10D+1 -0.00623 0.01363 -0.01421 0.00427 0.00226
|
|
66 10D-1 -0.00111 0.00148 0.01653 -0.00403 -0.00046
|
|
67 10D+2 -0.00143 -0.00740 0.00828 0.00294 -0.00563
|
|
68 10D-2 -0.00942 0.00783 0.00529 -0.00794 -0.00063
|
|
69 11D 0 0.15507 -0.26840 -0.00456 0.32370 -0.16591
|
|
70 11D+1 0.99482 -0.53395 0.01416 -0.80268 -0.05479
|
|
71 11D-1 0.35901 -0.21833 -0.57497 -0.02425 -0.08243
|
|
72 11D+2 -0.53114 0.21937 -0.11727 0.27240 0.35594
|
|
73 11D-2 -0.32610 -0.01847 -0.04253 0.51629 0.05155
|
|
74 12D 0 -0.46057 0.13419 -0.12806 0.22452 -0.40288
|
|
75 12D+1 1.62898 -1.15653 0.78291 -1.79980 -0.91312
|
|
76 12D-1 0.33514 0.15634 0.49896 0.59728 0.16171
|
|
77 12D+2 -1.51762 1.98520 -0.75575 0.73320 0.84655
|
|
78 12D-2 1.21976 0.95478 0.29136 0.02728 0.23347
|
|
79 13F 0 0.00354 0.00824 0.05403 0.01696 0.00630
|
|
80 13F+1 0.01115 0.00050 0.00285 0.01222 -0.02359
|
|
81 13F-1 0.01748 0.02604 -0.00063 0.00634 -0.07745
|
|
82 13F+2 -0.03152 0.01749 0.06990 0.03905 -0.00243
|
|
83 13F-2 -0.01452 -0.01594 0.01020 0.00854 0.02697
|
|
84 13F+3 0.07109 0.04528 -0.00923 -0.07410 0.00347
|
|
85 13F-3 0.01269 -0.00168 0.01518 -0.02747 0.03134
|
|
86 14F 0 0.31253 -0.38086 -0.33366 -0.57397 -0.31493
|
|
87 14F+1 0.09873 -0.08029 0.13868 -0.59149 0.22179
|
|
88 14F-1 -0.12235 -0.33031 0.06043 -0.11491 0.87017
|
|
89 14F+2 -0.37356 0.20354 -0.77872 0.11326 0.41280
|
|
90 14F-2 -0.12910 0.36447 -0.12800 0.15051 -0.17787
|
|
91 14F+3 -0.59966 -0.64255 0.27276 0.40555 -0.25757
|
|
92 14F-3 0.14698 -0.17228 -0.11449 0.12659 -0.43836
|
|
93 3 H 1S -0.25283 -0.29700 -0.15954 -0.18144 -0.15879
|
|
94 2S 10.38800 7.78320 3.02622 8.78684 5.01520
|
|
95 3S 3.89300 2.69264 0.12912 2.60598 1.17419
|
|
96 4S 0.20448 0.16519 0.03735 0.09431 0.02349
|
|
97 5PX -0.12562 -0.11754 -0.08219 -0.11598 -0.07639
|
|
98 5PY -0.03267 -0.06110 -0.04097 -0.00393 -0.01401
|
|
99 5PZ -0.07391 -0.07781 -0.04807 -0.08627 -0.09343
|
|
100 6PX -2.88152 -1.23945 -0.16783 -2.56940 -0.10279
|
|
101 6PY -0.14945 0.22430 -0.60371 -0.54155 -0.61242
|
|
102 6PZ -1.63224 -1.21923 -0.13223 -0.16349 -1.46831
|
|
103 7PX -0.87526 -0.34388 0.08858 -0.48688 0.33297
|
|
104 7PY 0.15154 0.46892 -0.12309 0.08708 -0.12025
|
|
105 7PZ -0.38465 -0.45656 0.03041 0.10261 -0.37719
|
|
106 8D 0 -0.02123 0.01067 -0.03574 -0.05233 0.02834
|
|
107 8D+1 0.16769 0.04316 -0.01766 0.15488 0.10318
|
|
108 8D-1 0.05934 0.00125 0.00163 0.05680 0.03693
|
|
109 8D+2 0.14310 -0.00631 0.00222 0.16482 0.04462
|
|
110 8D-2 0.05030 0.02644 0.03276 0.06954 0.03620
|
|
111 9D 0 0.13965 0.28935 0.14417 -0.42081 0.41659
|
|
112 9D+1 -0.01004 -0.15693 -0.22938 -0.27463 0.00782
|
|
113 9D-1 -0.22566 -0.07991 0.29844 -0.25822 -0.11838
|
|
114 9D+2 0.40554 0.14131 -0.07521 0.08372 -0.52270
|
|
115 9D-2 -0.12069 -0.30128 0.17085 -0.26631 0.03164
|
|
116 4 H 1S -0.25283 0.29700 -0.15954 0.18144 0.15879
|
|
117 2S 10.38800 -7.78320 3.02622 -8.78684 -5.01520
|
|
118 3S 3.89300 -2.69264 0.12912 -2.60598 -1.17419
|
|
119 4S 0.20448 -0.16519 0.03735 -0.09431 -0.02349
|
|
120 5PX 0.12562 -0.11754 0.08219 -0.11598 -0.07639
|
|
121 5PY 0.03267 -0.06110 0.04097 -0.00393 -0.01401
|
|
122 5PZ -0.07391 0.07781 -0.04807 0.08627 0.09343
|
|
123 6PX 2.88152 -1.23945 0.16783 -2.56940 -0.10279
|
|
124 6PY 0.14945 0.22430 0.60371 -0.54155 -0.61242
|
|
125 6PZ -1.63224 1.21923 -0.13223 0.16349 1.46831
|
|
126 7PX 0.87526 -0.34388 -0.08858 -0.48688 0.33297
|
|
127 7PY -0.15154 0.46892 0.12309 0.08708 -0.12025
|
|
128 7PZ -0.38465 0.45656 0.03041 -0.10261 0.37719
|
|
129 8D 0 -0.02123 -0.01067 -0.03574 0.05233 -0.02834
|
|
130 8D+1 -0.16769 0.04316 0.01766 0.15488 0.10318
|
|
131 8D-1 -0.05934 0.00125 -0.00163 0.05680 0.03693
|
|
132 8D+2 0.14310 0.00631 0.00222 -0.16482 -0.04462
|
|
133 8D-2 0.05030 -0.02644 0.03276 -0.06954 -0.03620
|
|
134 9D 0 0.13965 -0.28935 0.14417 0.42081 -0.41659
|
|
135 9D+1 0.01004 -0.15693 0.22938 -0.27463 0.00782
|
|
136 9D-1 0.22566 -0.07991 -0.29844 -0.25822 -0.11838
|
|
137 9D+2 0.40554 -0.14131 -0.07521 -0.08372 0.52270
|
|
138 9D-2 -0.12069 0.30128 0.17085 0.26631 -0.03164
|
|
81 82 83 84 85
|
|
V V V V V
|
|
Eigenvalues -- 2.79141 2.81303 2.93555 2.93903 3.15685
|
|
1 1 O 1S -0.00002 -0.00704 -0.02238 -0.01307 -0.03006
|
|
2 2S -0.04829 0.05315 0.21837 0.71191 0.63173
|
|
3 3S -0.06530 0.03220 0.12125 0.32871 0.30466
|
|
4 4S 3.64518 0.09934 -0.70117 -4.97171 -1.63208
|
|
5 5S 1.67507 -0.28918 0.19979 -2.60048 -0.47958
|
|
6 6PX 0.01773 0.04006 0.01553 0.00528 0.01948
|
|
7 6PY -0.00460 -0.02396 -0.08414 0.05282 -0.14471
|
|
8 6PZ 0.01708 -0.05193 0.00441 0.03458 -0.02650
|
|
9 7PX 0.20183 -0.08470 -0.29241 -0.26183 -0.32454
|
|
10 7PY -0.02500 -0.10887 -0.45297 -0.28264 -0.78419
|
|
11 7PZ 0.19224 -0.09233 -0.17600 -0.14597 -0.17076
|
|
12 8PX 2.37738 2.28820 -1.30584 -0.84725 -0.00541
|
|
13 8PY 0.03281 0.71687 2.09838 5.26191 -0.95850
|
|
14 8PZ -1.01509 -1.83617 0.13906 -0.73634 -0.30832
|
|
15 9PX 0.34116 0.11718 0.09720 -0.05556 -0.13157
|
|
16 9PY -0.10492 0.19877 0.27443 0.87950 -0.21820
|
|
17 9PZ -0.13820 -0.18722 0.04788 0.07868 0.06925
|
|
18 10D 0 -0.00133 0.00797 0.01046 0.00424 0.02099
|
|
19 10D+1 0.00285 0.00580 -0.00052 -0.00404 0.01327
|
|
20 10D-1 -0.00051 0.00249 -0.00092 0.00032 0.00229
|
|
21 10D+2 0.00868 0.00378 0.01964 -0.00203 0.04212
|
|
22 10D-2 -0.01048 0.00169 -0.00358 -0.00780 0.00152
|
|
23 11D 0 -0.71281 -0.67251 0.14645 0.12496 0.10794
|
|
24 11D+1 0.07057 -0.35480 -0.35610 -0.05069 0.12425
|
|
25 11D-1 0.03471 -0.04914 0.18757 0.13742 -0.23473
|
|
26 11D+2 0.48361 0.36675 -0.21592 -0.32418 0.03145
|
|
27 11D-2 0.55175 -0.03426 0.04021 0.43774 -0.64022
|
|
28 12D 0 -0.82793 -0.72737 0.37377 0.41104 0.48581
|
|
29 12D+1 0.11719 -0.39563 -0.30713 -0.48408 -0.12159
|
|
30 12D-1 0.50810 -0.01046 0.61121 0.61552 -0.59049
|
|
31 12D+2 0.17503 0.66524 0.11813 0.06692 0.63972
|
|
32 12D-2 -0.15534 -0.37978 0.92867 0.93951 -1.16035
|
|
33 13F 0 0.00399 0.01093 0.01672 0.02262 0.02004
|
|
34 13F+1 0.05460 0.06749 -0.01925 0.00556 -0.00701
|
|
35 13F-1 -0.02479 0.02352 0.02477 0.02752 0.04264
|
|
36 13F+2 0.00045 -0.01400 -0.01665 -0.00486 -0.03900
|
|
37 13F-2 0.01100 -0.01535 -0.10458 -0.02942 0.01733
|
|
38 13F+3 0.04901 0.00259 0.01364 0.01903 0.00461
|
|
39 13F-3 0.01418 -0.01582 0.01946 -0.06324 0.04324
|
|
40 14F 0 -0.22689 -0.18243 0.03786 -0.13749 -0.00129
|
|
41 14F+1 -0.68998 -1.12890 0.15268 -0.11733 0.02553
|
|
42 14F-1 0.30727 -0.29976 -0.23032 -0.21841 -0.49512
|
|
43 14F+2 0.15432 0.08675 -0.12931 -0.37234 0.20861
|
|
44 14F-2 0.01948 0.12017 1.28911 0.57386 -0.67667
|
|
45 14F+3 -0.25786 -0.01304 -0.47936 -0.40316 -0.10436
|
|
46 14F-3 0.03344 0.20979 -0.15604 0.97574 -0.86542
|
|
47 2 O 1S 0.00002 -0.00704 -0.02238 0.01307 -0.03006
|
|
48 2S 0.04829 0.05315 0.21837 -0.71191 0.63173
|
|
49 3S 0.06530 0.03220 0.12125 -0.32871 0.30466
|
|
50 4S -3.64518 0.09934 -0.70117 4.97171 -1.63208
|
|
51 5S -1.67507 -0.28918 0.19979 2.60048 -0.47958
|
|
52 6PX 0.01773 -0.04006 -0.01553 0.00528 -0.01948
|
|
53 6PY -0.00460 0.02396 0.08414 0.05282 0.14471
|
|
54 6PZ -0.01708 -0.05193 0.00441 -0.03458 -0.02650
|
|
55 7PX 0.20183 0.08470 0.29241 -0.26183 0.32454
|
|
56 7PY -0.02500 0.10887 0.45297 -0.28264 0.78419
|
|
57 7PZ -0.19224 -0.09233 -0.17600 0.14597 -0.17076
|
|
58 8PX 2.37738 -2.28820 1.30584 -0.84725 0.00541
|
|
59 8PY 0.03281 -0.71687 -2.09838 5.26191 0.95850
|
|
60 8PZ 1.01509 -1.83617 0.13906 0.73634 -0.30832
|
|
61 9PX 0.34116 -0.11718 -0.09720 -0.05556 0.13157
|
|
62 9PY -0.10492 -0.19877 -0.27443 0.87950 0.21820
|
|
63 9PZ 0.13820 -0.18722 0.04788 -0.07868 0.06925
|
|
64 10D 0 0.00133 0.00797 0.01046 -0.00424 0.02099
|
|
65 10D+1 0.00285 -0.00580 0.00052 -0.00404 -0.01327
|
|
66 10D-1 -0.00051 -0.00249 0.00092 0.00032 -0.00229
|
|
67 10D+2 -0.00868 0.00378 0.01964 0.00203 0.04212
|
|
68 10D-2 0.01048 0.00169 -0.00358 0.00780 0.00152
|
|
69 11D 0 0.71281 -0.67251 0.14645 -0.12496 0.10794
|
|
70 11D+1 0.07057 0.35480 0.35610 -0.05069 -0.12425
|
|
71 11D-1 0.03471 0.04914 -0.18757 0.13742 0.23473
|
|
72 11D+2 -0.48361 0.36675 -0.21592 0.32418 0.03145
|
|
73 11D-2 -0.55175 -0.03426 0.04021 -0.43774 -0.64022
|
|
74 12D 0 0.82793 -0.72737 0.37377 -0.41104 0.48581
|
|
75 12D+1 0.11719 0.39563 0.30713 -0.48408 0.12159
|
|
76 12D-1 0.50810 0.01046 -0.61121 0.61552 0.59049
|
|
77 12D+2 -0.17503 0.66524 0.11813 -0.06692 0.63972
|
|
78 12D-2 0.15534 -0.37978 0.92867 -0.93951 -1.16035
|
|
79 13F 0 -0.00399 0.01093 0.01672 -0.02262 0.02004
|
|
80 13F+1 0.05460 -0.06749 0.01925 0.00556 0.00701
|
|
81 13F-1 -0.02479 -0.02352 -0.02477 0.02752 -0.04264
|
|
82 13F+2 -0.00045 -0.01400 -0.01665 0.00486 -0.03900
|
|
83 13F-2 -0.01100 -0.01535 -0.10458 0.02942 0.01733
|
|
84 13F+3 0.04901 -0.00259 -0.01364 0.01903 -0.00461
|
|
85 13F-3 0.01418 0.01582 -0.01946 -0.06324 -0.04324
|
|
86 14F 0 0.22689 -0.18243 0.03786 0.13749 -0.00129
|
|
87 14F+1 -0.68998 1.12890 -0.15268 -0.11733 -0.02553
|
|
88 14F-1 0.30727 0.29976 0.23032 -0.21841 0.49512
|
|
89 14F+2 -0.15432 0.08675 -0.12931 0.37234 0.20861
|
|
90 14F-2 -0.01948 0.12017 1.28911 -0.57386 -0.67667
|
|
91 14F+3 -0.25786 0.01304 0.47936 -0.40316 0.10436
|
|
92 14F-3 0.03344 -0.20979 0.15604 0.97574 0.86542
|
|
93 3 H 1S 0.00062 -0.06117 -0.20249 -0.06325 -0.16202
|
|
94 2S -2.69779 -0.07725 1.58063 1.74552 2.06159
|
|
95 3S -1.79797 0.32900 -0.54944 -0.84903 0.29314
|
|
96 4S -0.10444 0.00947 -0.01144 -0.13970 0.06317
|
|
97 5PX 0.03462 -0.02056 -0.06871 -0.07070 -0.12884
|
|
98 5PY -0.00865 -0.01393 -0.01804 0.02400 -0.09874
|
|
99 5PZ -0.02137 -0.03211 -0.04848 -0.00079 -0.06399
|
|
100 6PX 0.07475 -1.40939 -0.04290 -0.00503 -0.73987
|
|
101 6PY -0.02863 -0.45658 -1.82376 -2.38911 1.58394
|
|
102 6PZ 2.05224 1.94562 -0.72016 -0.06606 -0.66927
|
|
103 7PX -0.10888 -0.39880 0.22271 0.60247 -0.14281
|
|
104 7PY 0.09721 -0.31736 -0.42766 -0.52543 0.71138
|
|
105 7PZ 0.82805 0.63920 -0.01237 0.22584 -0.19634
|
|
106 8D 0 -0.03171 -0.08678 0.00819 -0.02160 0.03593
|
|
107 8D+1 -0.09336 -0.03732 0.05345 0.11497 0.06337
|
|
108 8D-1 0.01131 -0.02775 0.08854 0.08916 -0.02079
|
|
109 8D+2 -0.06109 0.04661 0.00653 0.03649 0.11941
|
|
110 8D-2 -0.02503 0.04173 0.07938 0.12896 -0.04920
|
|
111 9D 0 -0.50438 -0.81016 0.24561 0.05517 0.11228
|
|
112 9D+1 -0.44327 -0.33406 0.09625 -0.23783 0.14535
|
|
113 9D-1 -0.17289 0.00808 0.26657 0.51693 -0.28622
|
|
114 9D+2 0.47751 0.29186 -0.02902 -0.16064 0.15480
|
|
115 9D-2 0.43140 0.24104 0.54408 0.46942 -0.54833
|
|
116 4 H 1S -0.00062 -0.06117 -0.20249 0.06325 -0.16202
|
|
117 2S 2.69779 -0.07725 1.58063 -1.74552 2.06159
|
|
118 3S 1.79797 0.32900 -0.54944 0.84903 0.29314
|
|
119 4S 0.10444 0.00947 -0.01144 0.13970 0.06317
|
|
120 5PX 0.03462 0.02056 0.06871 -0.07070 0.12884
|
|
121 5PY -0.00865 0.01393 0.01804 0.02400 0.09874
|
|
122 5PZ 0.02137 -0.03211 -0.04848 0.00079 -0.06399
|
|
123 6PX 0.07475 1.40939 0.04290 -0.00503 0.73987
|
|
124 6PY -0.02863 0.45658 1.82376 -2.38911 -1.58394
|
|
125 6PZ -2.05224 1.94562 -0.72016 0.06606 -0.66927
|
|
126 7PX -0.10888 0.39880 -0.22271 0.60247 0.14281
|
|
127 7PY 0.09721 0.31736 0.42766 -0.52543 -0.71138
|
|
128 7PZ -0.82805 0.63920 -0.01237 -0.22584 -0.19634
|
|
129 8D 0 0.03171 -0.08678 0.00819 0.02160 0.03593
|
|
130 8D+1 -0.09336 0.03732 -0.05345 0.11497 -0.06337
|
|
131 8D-1 0.01131 0.02775 -0.08854 0.08916 0.02079
|
|
132 8D+2 0.06109 0.04661 0.00653 -0.03649 0.11941
|
|
133 8D-2 0.02503 0.04173 0.07938 -0.12896 -0.04920
|
|
134 9D 0 0.50438 -0.81016 0.24561 -0.05517 0.11228
|
|
135 9D+1 -0.44327 0.33406 -0.09625 -0.23783 -0.14535
|
|
136 9D-1 -0.17289 -0.00808 -0.26657 0.51693 0.28622
|
|
137 9D+2 -0.47751 0.29186 -0.02902 0.16064 0.15480
|
|
138 9D-2 -0.43140 0.24104 0.54408 -0.46942 -0.54833
|
|
86 87 88 89 90
|
|
V V V V V
|
|
Eigenvalues -- 3.19978 3.21642 3.28255 3.72486 3.81436
|
|
1 1 O 1S -0.02180 -0.01729 -0.00309 -0.01221 0.00949
|
|
2 2S -0.79631 0.42489 -0.32450 0.18545 -0.05791
|
|
3 3S -0.45026 0.16475 -0.15320 0.10151 -0.02913
|
|
4 4S 9.31647 2.60736 0.31809 -1.25491 -0.27412
|
|
5 5S 4.43179 0.34987 0.57331 -1.70946 1.97819
|
|
6 6PX 0.03666 -0.05810 -0.01848 0.04277 0.17086
|
|
7 6PY -0.28502 -0.07751 -0.08684 -0.01538 -0.00288
|
|
8 6PZ -0.04849 0.02263 0.10943 -0.14789 -0.08173
|
|
9 7PX 0.11888 0.36241 -0.20517 -0.11188 -0.24468
|
|
10 7PY -0.14582 -0.24991 -0.14379 -0.08831 -0.10508
|
|
11 7PZ 0.15007 0.10465 -0.34598 0.09184 0.00396
|
|
12 8PX -1.37534 -0.97320 -1.44148 0.62705 -0.00916
|
|
13 8PY -7.73657 0.77892 -3.15645 -0.13998 -0.02397
|
|
14 8PZ -1.32678 0.10995 0.73052 -0.70515 -1.00825
|
|
15 9PX -0.36673 -0.06187 -0.20370 -0.43791 0.17945
|
|
16 9PY -1.31799 0.16799 -0.47370 0.06441 -0.15890
|
|
17 9PZ -0.11801 -0.08959 -0.14410 -0.27659 0.24021
|
|
18 10D 0 0.02302 0.00556 0.00603 0.00580 0.00458
|
|
19 10D+1 -0.00372 -0.01595 0.00165 -0.04492 0.04287
|
|
20 10D-1 0.00208 -0.00986 -0.00437 -0.01073 0.01675
|
|
21 10D+2 0.03319 0.00546 0.01852 -0.02931 0.02904
|
|
22 10D-2 -0.00231 0.00442 0.00797 -0.02183 0.01680
|
|
23 11D 0 -0.61317 -0.11265 -0.32207 0.03368 -0.06861
|
|
24 11D+1 -0.08395 0.04896 -0.29968 -0.28798 0.16081
|
|
25 11D-1 0.48139 0.07694 -1.12930 -0.02058 0.19897
|
|
26 11D+2 -1.34234 0.13027 -0.53362 -0.15023 0.02935
|
|
27 11D-2 0.18819 1.01733 -0.14044 -0.60009 -0.09816
|
|
28 12D 0 -1.05009 0.03307 -0.62894 0.08298 -0.03919
|
|
29 12D+1 -0.37970 -0.01729 -0.58147 -0.22159 -0.12147
|
|
30 12D-1 0.63584 -0.03379 -1.50556 -0.11134 0.65302
|
|
31 12D+2 -2.36899 0.58212 -0.79504 -0.09199 -0.23261
|
|
32 12D-2 0.25712 1.28191 0.17111 -1.09260 0.27917
|
|
33 13F 0 -0.03531 -0.00806 0.06793 -0.03911 0.03043
|
|
34 13F+1 0.00505 -0.00477 -0.00236 0.01812 -0.02692
|
|
35 13F-1 -0.00358 0.02490 -0.00844 0.00855 0.00308
|
|
36 13F+2 -0.00244 0.02827 0.05255 0.03834 -0.06261
|
|
37 13F-2 0.00749 0.01394 -0.02051 0.01248 -0.02218
|
|
38 13F+3 0.01558 -0.06803 -0.01719 0.06155 -0.00260
|
|
39 13F-3 -0.00516 0.04772 -0.01953 0.01793 -0.01868
|
|
40 14F 0 0.37985 -0.08375 -0.84881 0.20059 -0.10006
|
|
41 14F+1 -0.02956 0.08108 -0.15375 -0.27934 0.08720
|
|
42 14F-1 0.46931 -0.26123 0.14451 -0.05444 -0.01154
|
|
43 14F+2 0.08690 -0.18765 -1.05890 -0.27359 0.54553
|
|
44 14F-2 0.13345 0.02012 0.07259 -0.12769 0.18835
|
|
45 14F+3 -0.21932 1.10805 0.19647 -0.77882 0.12395
|
|
46 14F-3 0.66161 -0.33677 0.29759 -0.14631 0.22913
|
|
47 2 O 1S 0.02180 -0.01729 0.00309 -0.01221 -0.00949
|
|
48 2S 0.79631 0.42489 0.32450 0.18545 0.05791
|
|
49 3S 0.45026 0.16475 0.15320 0.10151 0.02913
|
|
50 4S -9.31647 2.60736 -0.31809 -1.25491 0.27412
|
|
51 5S -4.43179 0.34987 -0.57331 -1.70946 -1.97819
|
|
52 6PX 0.03666 0.05810 -0.01848 -0.04277 0.17086
|
|
53 6PY -0.28502 0.07751 -0.08684 0.01538 -0.00288
|
|
54 6PZ 0.04849 0.02263 -0.10943 -0.14789 0.08173
|
|
55 7PX 0.11888 -0.36241 -0.20517 0.11188 -0.24468
|
|
56 7PY -0.14582 0.24991 -0.14379 0.08831 -0.10508
|
|
57 7PZ -0.15007 0.10465 0.34598 0.09184 -0.00396
|
|
58 8PX -1.37534 0.97320 -1.44148 -0.62705 -0.00916
|
|
59 8PY -7.73657 -0.77892 -3.15645 0.13998 -0.02397
|
|
60 8PZ 1.32678 0.10995 -0.73052 -0.70515 1.00825
|
|
61 9PX -0.36673 0.06187 -0.20370 0.43791 0.17945
|
|
62 9PY -1.31799 -0.16799 -0.47370 -0.06441 -0.15890
|
|
63 9PZ 0.11801 -0.08959 0.14410 -0.27659 -0.24021
|
|
64 10D 0 -0.02302 0.00556 -0.00603 0.00580 -0.00458
|
|
65 10D+1 -0.00372 0.01595 0.00165 0.04492 0.04287
|
|
66 10D-1 0.00208 0.00986 -0.00437 0.01073 0.01675
|
|
67 10D+2 -0.03319 0.00546 -0.01852 -0.02931 -0.02904
|
|
68 10D-2 0.00231 0.00442 -0.00797 -0.02183 -0.01680
|
|
69 11D 0 0.61317 -0.11265 0.32207 0.03368 0.06861
|
|
70 11D+1 -0.08395 -0.04896 -0.29968 0.28798 0.16081
|
|
71 11D-1 0.48139 -0.07694 -1.12930 0.02058 0.19897
|
|
72 11D+2 1.34234 0.13027 0.53362 -0.15023 -0.02935
|
|
73 11D-2 -0.18819 1.01733 0.14044 -0.60009 0.09816
|
|
74 12D 0 1.05009 0.03307 0.62894 0.08298 0.03919
|
|
75 12D+1 -0.37970 0.01729 -0.58147 0.22159 -0.12147
|
|
76 12D-1 0.63584 0.03379 -1.50556 0.11134 0.65302
|
|
77 12D+2 2.36899 0.58212 0.79504 -0.09199 0.23261
|
|
78 12D-2 -0.25712 1.28191 -0.17111 -1.09260 -0.27917
|
|
79 13F 0 0.03531 -0.00806 -0.06793 -0.03911 -0.03043
|
|
80 13F+1 0.00505 0.00477 -0.00236 -0.01812 -0.02692
|
|
81 13F-1 -0.00358 -0.02490 -0.00844 -0.00855 0.00308
|
|
82 13F+2 0.00244 0.02827 -0.05255 0.03834 0.06261
|
|
83 13F-2 -0.00749 0.01394 0.02051 0.01248 0.02218
|
|
84 13F+3 0.01558 0.06803 -0.01719 -0.06155 -0.00260
|
|
85 13F-3 -0.00516 -0.04772 -0.01953 -0.01793 -0.01868
|
|
86 14F 0 -0.37985 -0.08375 0.84881 0.20059 0.10006
|
|
87 14F+1 -0.02956 -0.08108 -0.15375 0.27934 0.08720
|
|
88 14F-1 0.46931 0.26123 0.14451 0.05444 -0.01154
|
|
89 14F+2 -0.08690 -0.18765 1.05890 -0.27359 -0.54553
|
|
90 14F-2 -0.13345 0.02012 -0.07259 -0.12769 -0.18835
|
|
91 14F+3 -0.21932 -1.10805 0.19647 0.77882 0.12395
|
|
92 14F-3 0.66161 0.33677 0.29759 0.14631 0.22913
|
|
93 3 H 1S 0.08676 0.35165 -0.20315 0.86380 -0.95255
|
|
94 2S 0.98245 -2.09580 3.28030 0.41085 1.66090
|
|
95 3S 2.26386 -0.98800 2.30706 2.34937 -1.64544
|
|
96 4S 0.41075 -0.05770 0.24664 0.06332 -0.05351
|
|
97 5PX 0.02076 0.08413 -0.03405 0.28418 -0.26744
|
|
98 5PY 0.06374 0.12086 -0.08010 -0.01291 -0.03144
|
|
99 5PZ 0.02858 0.02068 -0.06108 0.16926 -0.21854
|
|
100 6PX 0.34045 0.58770 -1.35622 -0.45241 -0.14003
|
|
101 6PY -0.96242 0.02950 -0.44973 0.02604 -0.31181
|
|
102 6PZ -0.10596 1.00464 -0.16495 -0.32860 -0.04912
|
|
103 7PX -0.45694 0.37201 -0.70964 -0.16096 0.30628
|
|
104 7PY -0.65615 0.07908 -0.33809 -0.11760 -0.00989
|
|
105 7PZ -0.40506 0.51837 -0.17818 -0.07411 0.10407
|
|
106 8D 0 -0.02677 -0.00684 0.01546 -0.16991 0.08193
|
|
107 8D+1 -0.04941 0.05274 0.01155 0.27242 -0.33167
|
|
108 8D-1 -0.00326 -0.01970 -0.05483 0.05257 -0.02288
|
|
109 8D+2 -0.06533 0.03634 0.02273 0.09257 0.10409
|
|
110 8D-2 -0.02713 0.04017 0.00248 -0.01776 -0.09075
|
|
111 9D 0 0.05042 -0.16022 -0.33554 0.02580 0.03629
|
|
112 9D+1 -0.12347 -0.34034 -0.01546 -0.09874 0.13261
|
|
113 9D-1 0.26059 -0.07054 0.06507 -0.01808 0.06437
|
|
114 9D+2 -0.32916 -0.04610 0.09324 -0.15725 0.02313
|
|
115 9D-2 0.40147 -0.03427 0.07592 -0.02345 -0.01741
|
|
116 4 H 1S -0.08676 0.35165 0.20315 0.86380 0.95255
|
|
117 2S -0.98245 -2.09580 -3.28030 0.41085 -1.66090
|
|
118 3S -2.26386 -0.98800 -2.30706 2.34937 1.64544
|
|
119 4S -0.41075 -0.05770 -0.24664 0.06332 0.05351
|
|
120 5PX 0.02076 -0.08413 -0.03405 -0.28418 -0.26744
|
|
121 5PY 0.06374 -0.12086 -0.08010 0.01291 -0.03144
|
|
122 5PZ -0.02858 0.02068 0.06108 0.16926 0.21854
|
|
123 6PX 0.34045 -0.58770 -1.35622 0.45241 -0.14003
|
|
124 6PY -0.96242 -0.02950 -0.44973 -0.02604 -0.31181
|
|
125 6PZ 0.10596 1.00464 0.16495 -0.32860 0.04912
|
|
126 7PX -0.45694 -0.37201 -0.70964 0.16096 0.30628
|
|
127 7PY -0.65615 -0.07908 -0.33809 0.11760 -0.00989
|
|
128 7PZ 0.40506 0.51837 0.17818 -0.07411 -0.10407
|
|
129 8D 0 0.02677 -0.00684 -0.01546 -0.16991 -0.08193
|
|
130 8D+1 -0.04941 -0.05274 0.01155 -0.27242 -0.33167
|
|
131 8D-1 -0.00326 0.01970 -0.05483 -0.05257 -0.02288
|
|
132 8D+2 0.06533 0.03634 -0.02273 0.09257 -0.10409
|
|
133 8D-2 0.02713 0.04017 -0.00248 -0.01776 0.09075
|
|
134 9D 0 -0.05042 -0.16022 0.33554 0.02580 -0.03629
|
|
135 9D+1 -0.12347 0.34034 -0.01546 0.09874 0.13261
|
|
136 9D-1 0.26059 0.07054 0.06507 0.01808 0.06437
|
|
137 9D+2 0.32916 -0.04610 -0.09324 -0.15725 -0.02313
|
|
138 9D-2 -0.40147 -0.03427 -0.07592 -0.02345 0.01741
|
|
91 92 93 94 95
|
|
V V V V V
|
|
Eigenvalues -- 4.11046 4.16671 4.20815 4.22593 4.27093
|
|
1 1 O 1S 0.00587 0.00656 -0.01009 0.00012 0.00842
|
|
2 2S -0.05892 -0.03759 -0.08014 0.02836 0.01195
|
|
3 3S -0.04002 -0.03075 -0.02891 0.01017 -0.02978
|
|
4 4S 0.65814 1.07848 1.01811 0.26000 1.36760
|
|
5 5S 0.23748 -0.22919 0.39032 -0.36119 -0.33758
|
|
6 6PX 0.00135 0.37555 -0.25975 -0.19222 -0.07922
|
|
7 6PY -0.01713 -0.14062 -0.06654 -0.01140 0.56830
|
|
8 6PZ 0.01118 -0.49495 0.29729 0.27568 0.08668
|
|
9 7PX 0.00037 -0.37798 0.30237 0.25833 -0.08157
|
|
10 7PY 0.01128 0.23378 0.09707 0.07133 -0.97334
|
|
11 7PZ -0.01633 0.59935 -0.28326 -0.24601 -0.19378
|
|
12 8PX 1.05856 2.09038 0.23568 -0.60315 2.01223
|
|
13 8PY -0.10823 0.23944 -0.07750 -0.16369 1.08551
|
|
14 8PZ 0.12092 0.16733 1.66180 0.61548 0.67193
|
|
15 9PX 0.03907 0.00318 0.00814 -0.03966 0.17519
|
|
16 9PY -0.06184 0.19533 -0.06622 0.06998 0.07677
|
|
17 9PZ 0.01964 0.01998 0.00744 -0.03024 -0.03120
|
|
18 10D 0 -0.01085 0.01033 -0.01353 -0.00618 -0.01959
|
|
19 10D+1 0.00608 0.01294 0.00346 -0.00141 -0.01611
|
|
20 10D-1 -0.00738 0.01433 0.02512 -0.00164 -0.01731
|
|
21 10D+2 -0.00001 -0.02301 0.00508 0.00178 -0.01817
|
|
22 10D-2 0.01749 0.02586 -0.00905 0.01159 -0.02145
|
|
23 11D 0 -0.03598 -0.21930 0.02119 0.16631 0.01630
|
|
24 11D+1 0.13005 0.04020 0.18608 0.05403 0.08486
|
|
25 11D-1 -0.15214 -0.02546 0.10454 -0.06257 0.18969
|
|
26 11D+2 0.03530 0.09837 -0.15197 -0.20555 -0.09417
|
|
27 11D-2 0.04023 -0.07258 0.00220 0.09359 -0.08404
|
|
28 12D 0 -0.07766 0.06544 0.09789 0.40784 0.41998
|
|
29 12D+1 0.18861 0.35307 0.15511 -0.03491 0.42130
|
|
30 12D-1 0.01545 0.11688 -0.70957 0.02146 0.00946
|
|
31 12D+2 0.25633 0.19821 0.46562 -0.30231 0.93944
|
|
32 12D-2 -0.43241 -0.72260 -0.01132 -0.01836 -0.73279
|
|
33 13F 0 -0.01597 0.00154 0.02100 0.00488 0.02816
|
|
34 13F+1 -0.03203 -0.00182 0.02329 0.04773 0.01699
|
|
35 13F-1 0.01245 0.01663 -0.00462 0.04677 0.02178
|
|
36 13F+2 -0.02749 -0.00116 -0.01206 -0.00380 0.01638
|
|
37 13F-2 0.01492 0.01063 -0.00862 0.02872 -0.00558
|
|
38 13F+3 0.01289 0.00701 -0.00975 0.00018 0.02290
|
|
39 13F-3 -0.01028 0.01405 0.02351 -0.02515 0.01936
|
|
40 14F 0 -0.01479 -0.11657 -0.17727 0.06251 -0.21980
|
|
41 14F+1 0.04105 -0.12874 0.06035 0.16795 -0.04568
|
|
42 14F-1 -0.15484 0.02514 0.13916 -0.32643 -0.15913
|
|
43 14F+2 0.10700 0.11879 -0.01759 0.02119 -0.02054
|
|
44 14F-2 -0.26767 -0.08232 -0.03052 -0.04252 0.21503
|
|
45 14F+3 -0.09288 -0.10751 -0.11047 -0.08381 -0.43444
|
|
46 14F-3 0.09837 0.00973 -0.27091 0.22830 -0.21179
|
|
47 2 O 1S 0.00587 0.00656 0.01009 -0.00012 0.00842
|
|
48 2S -0.05892 -0.03759 0.08014 -0.02836 0.01195
|
|
49 3S -0.04002 -0.03075 0.02891 -0.01017 -0.02978
|
|
50 4S 0.65814 1.07848 -1.01811 -0.26000 1.36760
|
|
51 5S 0.23748 -0.22919 -0.39032 0.36119 -0.33758
|
|
52 6PX -0.00135 -0.37555 -0.25975 -0.19222 0.07922
|
|
53 6PY 0.01713 0.14062 -0.06654 -0.01140 -0.56830
|
|
54 6PZ 0.01118 -0.49495 -0.29729 -0.27568 0.08668
|
|
55 7PX -0.00037 0.37798 0.30237 0.25833 0.08157
|
|
56 7PY -0.01128 -0.23378 0.09707 0.07133 0.97334
|
|
57 7PZ -0.01633 0.59935 0.28326 0.24601 -0.19378
|
|
58 8PX -1.05856 -2.09038 0.23568 -0.60315 -2.01223
|
|
59 8PY 0.10823 -0.23944 -0.07750 -0.16369 -1.08551
|
|
60 8PZ 0.12092 0.16733 -1.66180 -0.61548 0.67193
|
|
61 9PX -0.03907 -0.00318 0.00814 -0.03966 -0.17519
|
|
62 9PY 0.06184 -0.19533 -0.06622 0.06998 -0.07677
|
|
63 9PZ 0.01964 0.01998 -0.00744 0.03024 -0.03120
|
|
64 10D 0 -0.01085 0.01033 0.01353 0.00618 -0.01959
|
|
65 10D+1 -0.00608 -0.01294 0.00346 -0.00141 0.01611
|
|
66 10D-1 0.00738 -0.01433 0.02512 -0.00164 0.01731
|
|
67 10D+2 -0.00001 -0.02301 -0.00508 -0.00178 -0.01817
|
|
68 10D-2 0.01749 0.02586 0.00905 -0.01159 -0.02145
|
|
69 11D 0 -0.03598 -0.21930 -0.02119 -0.16631 0.01630
|
|
70 11D+1 -0.13005 -0.04020 0.18608 0.05403 -0.08486
|
|
71 11D-1 0.15214 0.02546 0.10454 -0.06257 -0.18969
|
|
72 11D+2 0.03530 0.09837 0.15197 0.20555 -0.09417
|
|
73 11D-2 0.04023 -0.07258 -0.00220 -0.09359 -0.08404
|
|
74 12D 0 -0.07766 0.06544 -0.09789 -0.40784 0.41998
|
|
75 12D+1 -0.18861 -0.35307 0.15511 -0.03491 -0.42130
|
|
76 12D-1 -0.01545 -0.11688 -0.70957 0.02146 -0.00946
|
|
77 12D+2 0.25633 0.19821 -0.46562 0.30231 0.93944
|
|
78 12D-2 -0.43241 -0.72260 0.01132 0.01836 -0.73279
|
|
79 13F 0 -0.01597 0.00154 -0.02100 -0.00488 0.02816
|
|
80 13F+1 0.03203 0.00182 0.02329 0.04773 -0.01699
|
|
81 13F-1 -0.01245 -0.01663 -0.00462 0.04677 -0.02178
|
|
82 13F+2 -0.02749 -0.00116 0.01206 0.00380 0.01638
|
|
83 13F-2 0.01492 0.01063 0.00862 -0.02872 -0.00558
|
|
84 13F+3 -0.01289 -0.00701 -0.00975 0.00018 -0.02290
|
|
85 13F-3 0.01028 -0.01405 0.02351 -0.02515 -0.01936
|
|
86 14F 0 -0.01479 -0.11657 0.17727 -0.06251 -0.21980
|
|
87 14F+1 -0.04105 0.12874 0.06035 0.16795 0.04568
|
|
88 14F-1 0.15484 -0.02514 0.13916 -0.32643 0.15913
|
|
89 14F+2 0.10700 0.11879 0.01759 -0.02119 -0.02054
|
|
90 14F-2 -0.26767 -0.08232 0.03052 0.04252 0.21503
|
|
91 14F+3 0.09288 0.10751 -0.11047 -0.08381 0.43444
|
|
92 14F-3 -0.09837 -0.00973 -0.27091 0.22830 0.21179
|
|
93 3 H 1S -0.00788 0.11048 0.15181 0.02128 0.13117
|
|
94 2S -0.73719 -1.72615 -1.51013 0.03281 -1.56347
|
|
95 3S -0.29895 0.42334 0.33623 0.57461 0.23626
|
|
96 4S -0.01135 0.01111 0.02425 0.02347 0.04837
|
|
97 5PX 0.07252 -0.13797 -0.02841 -0.18837 0.12660
|
|
98 5PY -0.00120 0.17240 0.04189 0.11899 -0.23451
|
|
99 5PZ -0.14194 0.11041 0.05858 0.18675 0.14179
|
|
100 6PX -0.04396 0.31403 0.44875 0.52121 -0.08616
|
|
101 6PY 0.26036 0.00551 0.23013 -0.23481 0.05829
|
|
102 6PZ 0.29902 0.25298 -0.08224 -0.52755 -0.27698
|
|
103 7PX -0.00771 -0.01879 -0.09158 -0.09478 -0.12023
|
|
104 7PY 0.10288 -0.35198 -0.22543 -0.23989 -0.07825
|
|
105 7PZ 0.06945 -0.08378 -0.05741 -0.10508 -0.05515
|
|
106 8D 0 -0.00844 0.02578 0.64082 0.18073 0.42059
|
|
107 8D+1 -0.11227 -0.31502 -0.11620 -0.05102 -0.09893
|
|
108 8D-1 0.63453 -0.11933 -0.21363 0.67184 0.14073
|
|
109 8D+2 0.23096 0.44335 0.26862 -0.07083 0.29093
|
|
110 8D-2 -0.47156 0.06121 0.25352 -0.37261 0.31586
|
|
111 9D 0 -0.12637 -0.07317 -0.26931 0.01481 -0.17263
|
|
112 9D+1 0.03723 0.12570 0.09885 0.01636 0.28932
|
|
113 9D-1 -0.24527 0.06438 0.10665 -0.18998 -0.05247
|
|
114 9D+2 -0.06876 -0.40161 -0.34150 -0.19248 -0.07848
|
|
115 9D-2 0.07673 0.07967 -0.11995 0.23148 -0.08223
|
|
116 4 H 1S -0.00788 0.11048 -0.15181 -0.02128 0.13117
|
|
117 2S -0.73719 -1.72615 1.51013 -0.03281 -1.56347
|
|
118 3S -0.29895 0.42334 -0.33623 -0.57461 0.23626
|
|
119 4S -0.01135 0.01111 -0.02425 -0.02347 0.04837
|
|
120 5PX -0.07252 0.13797 -0.02841 -0.18837 -0.12660
|
|
121 5PY 0.00120 -0.17240 0.04189 0.11899 0.23451
|
|
122 5PZ -0.14194 0.11041 -0.05858 -0.18675 0.14179
|
|
123 6PX 0.04396 -0.31403 0.44875 0.52121 0.08616
|
|
124 6PY -0.26036 -0.00551 0.23013 -0.23481 -0.05829
|
|
125 6PZ 0.29902 0.25298 0.08224 0.52755 -0.27698
|
|
126 7PX 0.00771 0.01879 -0.09158 -0.09478 0.12023
|
|
127 7PY -0.10288 0.35198 -0.22543 -0.23989 0.07825
|
|
128 7PZ 0.06945 -0.08378 0.05741 0.10508 -0.05515
|
|
129 8D 0 -0.00844 0.02578 -0.64082 -0.18073 0.42059
|
|
130 8D+1 0.11227 0.31502 -0.11620 -0.05102 0.09893
|
|
131 8D-1 -0.63453 0.11933 -0.21363 0.67184 -0.14073
|
|
132 8D+2 0.23096 0.44335 -0.26862 0.07083 0.29093
|
|
133 8D-2 -0.47156 0.06121 -0.25352 0.37261 0.31586
|
|
134 9D 0 -0.12637 -0.07317 0.26931 -0.01481 -0.17263
|
|
135 9D+1 -0.03723 -0.12570 0.09885 0.01636 -0.28932
|
|
136 9D-1 0.24527 -0.06438 0.10665 -0.18998 0.05247
|
|
137 9D+2 -0.06876 -0.40161 0.34150 0.19248 -0.07848
|
|
138 9D-2 0.07673 0.07967 0.11995 -0.23148 -0.08223
|
|
96 97 98 99 100
|
|
V V V V V
|
|
Eigenvalues -- 4.32309 4.44361 4.46111 4.47309 4.55331
|
|
1 1 O 1S -0.00476 -0.00946 0.01504 -0.00802 -0.00151
|
|
2 2S -0.04121 0.09907 0.13494 0.00860 0.09357
|
|
3 3S -0.01901 0.08592 0.06183 0.03022 0.04944
|
|
4 4S 0.22054 2.29401 0.10269 1.18900 -0.26397
|
|
5 5S 0.08569 0.44299 -0.02852 0.34138 0.05549
|
|
6 6PX -0.10324 -0.03682 -0.25736 -0.02350 0.05554
|
|
7 6PY -0.02440 0.45050 0.03541 0.15273 0.02018
|
|
8 6PZ 0.14200 -0.35371 0.34227 -0.18730 -0.11701
|
|
9 7PX 0.22063 0.25314 0.46809 -0.02499 0.11365
|
|
10 7PY 0.08531 -0.73647 -0.03322 -0.24606 0.25088
|
|
11 7PZ -0.30207 0.47307 -0.31429 0.37781 0.22676
|
|
12 8PX 1.07993 0.29260 -0.65848 -0.91282 0.19548
|
|
13 8PY 0.87889 0.57454 -0.44511 0.62861 2.38785
|
|
14 8PZ -0.31371 -0.24860 -1.04936 1.11943 0.63547
|
|
15 9PX 0.02893 0.09811 0.02375 0.03622 0.00533
|
|
16 9PY 0.05205 0.19830 0.09568 0.14049 0.23405
|
|
17 9PZ 0.01994 -0.00808 -0.13563 0.12286 0.13374
|
|
18 10D 0 0.00579 0.01349 -0.02104 0.00923 -0.00714
|
|
19 10D+1 -0.00968 0.03634 0.00654 0.01880 -0.00714
|
|
20 10D-1 -0.00649 0.01143 0.05087 0.00764 -0.04125
|
|
21 10D+2 -0.00645 0.01782 0.02393 0.01271 -0.00309
|
|
22 10D-2 -0.00155 0.03246 0.02892 0.00674 0.01505
|
|
23 11D 0 -0.15417 -0.22635 0.35258 0.11213 -0.07622
|
|
24 11D+1 -0.03656 -0.16965 0.06800 0.03259 -0.01701
|
|
25 11D-1 -0.02804 -0.13577 0.37769 0.04481 0.04895
|
|
26 11D+2 0.04755 0.24191 -0.00609 -0.03427 -0.11139
|
|
27 11D-2 0.17287 0.44749 -0.35605 0.24872 0.23287
|
|
28 12D 0 -0.44082 -0.06748 -0.21741 0.62401 0.05924
|
|
29 12D+1 -0.04093 0.02775 -0.29402 0.44080 -0.06270
|
|
30 12D-1 -0.09050 0.15476 0.46287 0.19046 0.12154
|
|
31 12D+2 0.60213 0.62183 -0.25687 -0.11972 0.33192
|
|
32 12D-2 0.25782 0.39613 0.23962 0.55029 0.79891
|
|
33 13F 0 -0.02524 -0.00826 -0.04174 0.02287 0.00419
|
|
34 13F+1 -0.10708 -0.04220 -0.01726 0.09327 0.00815
|
|
35 13F-1 -0.01265 -0.00312 -0.01185 0.01369 -0.00709
|
|
36 13F+2 0.00049 0.02432 -0.02532 -0.01222 0.00210
|
|
37 13F-2 0.00295 -0.03473 0.01504 0.01930 0.10093
|
|
38 13F+3 0.03451 -0.01503 -0.00883 -0.05843 -0.04407
|
|
39 13F-3 0.03152 -0.00463 0.00028 -0.00604 0.06297
|
|
40 14F 0 -0.06950 0.10465 0.45767 0.10350 -0.18832
|
|
41 14F+1 -0.09300 -0.03803 0.17510 0.07910 -0.02894
|
|
42 14F-1 -0.19459 -0.09032 0.14894 -0.09747 0.08671
|
|
43 14F+2 0.00976 0.10019 0.37739 0.00996 -0.21645
|
|
44 14F-2 -0.00488 0.15178 0.03910 -0.00063 0.17610
|
|
45 14F+3 -0.06347 0.49850 0.29043 0.20844 0.04602
|
|
46 14F-3 0.10123 0.00155 -0.10904 0.07404 -0.11774
|
|
47 2 O 1S 0.00476 -0.00946 -0.01504 -0.00802 0.00151
|
|
48 2S 0.04121 0.09907 -0.13494 0.00860 -0.09357
|
|
49 3S 0.01901 0.08592 -0.06183 0.03022 -0.04944
|
|
50 4S -0.22054 2.29401 -0.10269 1.18900 0.26397
|
|
51 5S -0.08569 0.44299 0.02852 0.34138 -0.05549
|
|
52 6PX -0.10324 0.03682 -0.25736 0.02350 0.05554
|
|
53 6PY -0.02440 -0.45050 0.03541 -0.15273 0.02018
|
|
54 6PZ -0.14200 -0.35371 -0.34227 -0.18730 0.11701
|
|
55 7PX 0.22063 -0.25314 0.46809 0.02499 0.11365
|
|
56 7PY 0.08531 0.73647 -0.03322 0.24606 0.25088
|
|
57 7PZ 0.30207 0.47307 0.31429 0.37781 -0.22676
|
|
58 8PX 1.07993 -0.29260 -0.65848 0.91282 0.19548
|
|
59 8PY 0.87889 -0.57454 -0.44511 -0.62861 2.38785
|
|
60 8PZ 0.31371 -0.24860 1.04936 1.11943 -0.63547
|
|
61 9PX 0.02893 -0.09811 0.02375 -0.03622 0.00533
|
|
62 9PY 0.05205 -0.19830 0.09568 -0.14049 0.23405
|
|
63 9PZ -0.01994 -0.00808 0.13563 0.12286 -0.13374
|
|
64 10D 0 -0.00579 0.01349 0.02104 0.00923 0.00714
|
|
65 10D+1 -0.00968 -0.03634 0.00654 -0.01880 -0.00714
|
|
66 10D-1 -0.00649 -0.01143 0.05087 -0.00764 -0.04125
|
|
67 10D+2 0.00645 0.01782 -0.02393 0.01271 0.00309
|
|
68 10D-2 0.00155 0.03246 -0.02892 0.00674 -0.01505
|
|
69 11D 0 0.15417 -0.22635 -0.35258 0.11213 0.07622
|
|
70 11D+1 -0.03656 0.16965 0.06800 -0.03259 -0.01701
|
|
71 11D-1 -0.02804 0.13577 0.37769 -0.04481 0.04895
|
|
72 11D+2 -0.04755 0.24191 0.00609 -0.03427 0.11139
|
|
73 11D-2 -0.17287 0.44749 0.35605 0.24872 -0.23287
|
|
74 12D 0 0.44082 -0.06748 0.21741 0.62401 -0.05924
|
|
75 12D+1 -0.04093 -0.02775 -0.29402 -0.44080 -0.06270
|
|
76 12D-1 -0.09050 -0.15476 0.46287 -0.19046 0.12154
|
|
77 12D+2 -0.60213 0.62183 0.25687 -0.11972 -0.33192
|
|
78 12D-2 -0.25782 0.39613 -0.23962 0.55029 -0.79891
|
|
79 13F 0 0.02524 -0.00826 0.04174 0.02287 -0.00419
|
|
80 13F+1 -0.10708 0.04220 -0.01726 -0.09327 0.00815
|
|
81 13F-1 -0.01265 0.00312 -0.01185 -0.01369 -0.00709
|
|
82 13F+2 -0.00049 0.02432 0.02532 -0.01222 -0.00210
|
|
83 13F-2 -0.00295 -0.03473 -0.01504 0.01930 -0.10093
|
|
84 13F+3 0.03451 0.01503 -0.00883 0.05843 -0.04407
|
|
85 13F-3 0.03152 0.00463 0.00028 0.00604 0.06297
|
|
86 14F 0 0.06950 0.10465 -0.45767 0.10350 0.18832
|
|
87 14F+1 -0.09300 0.03803 0.17510 -0.07910 -0.02894
|
|
88 14F-1 -0.19459 0.09032 0.14894 0.09747 0.08671
|
|
89 14F+2 -0.00976 0.10019 -0.37739 0.00996 0.21645
|
|
90 14F-2 0.00488 0.15178 -0.03910 -0.00063 -0.17610
|
|
91 14F+3 -0.06347 -0.49850 0.29043 -0.20844 0.04602
|
|
92 14F-3 0.10123 -0.00155 -0.10904 -0.07404 -0.11774
|
|
93 3 H 1S 0.13597 -0.06372 -0.23172 0.00891 0.05002
|
|
94 2S -1.25423 -1.13748 1.08240 -0.70609 -0.93861
|
|
95 3S -0.00415 -1.23955 -0.34186 -0.72457 -0.66989
|
|
96 4S 0.01729 -0.03405 -0.05828 -0.02060 -0.04841
|
|
97 5PX 0.50117 -0.01484 -0.07945 -0.58658 -0.21060
|
|
98 5PY 0.17509 -0.31345 0.13734 0.05965 0.85090
|
|
99 5PZ -0.68339 -0.29538 -0.34698 0.67049 0.01602
|
|
100 6PX -0.67327 0.13339 0.22779 1.26267 0.68155
|
|
101 6PY -0.35447 0.34176 -0.04064 -0.29686 -1.84547
|
|
102 6PZ 1.45270 1.17104 0.09189 -1.09263 0.27829
|
|
103 7PX -0.17497 0.31806 0.15104 0.40174 0.30623
|
|
104 7PY -0.21989 0.08694 -0.00161 -0.08252 -0.44418
|
|
105 7PZ 0.21691 0.46889 0.15899 -0.17057 0.11771
|
|
106 8D 0 -0.19567 -0.58815 0.03137 0.04464 -0.01149
|
|
107 8D+1 -0.20655 -0.06559 0.29281 0.19607 -0.19997
|
|
108 8D-1 0.20245 -0.04915 -0.30009 0.24750 0.10675
|
|
109 8D+2 0.26659 -0.07877 -0.55940 -0.28771 -0.25520
|
|
110 8D-2 0.04401 -0.01433 -0.17551 -0.05741 0.45388
|
|
111 9D 0 -0.48103 -0.04443 -0.00102 0.43598 -0.05585
|
|
112 9D+1 -0.15217 -0.23380 -0.24199 0.08557 -0.04932
|
|
113 9D-1 0.03943 -0.29457 0.04248 0.12507 0.38615
|
|
114 9D+2 0.15011 0.07624 0.03301 -0.22797 -0.32552
|
|
115 9D-2 0.16249 -0.18375 -0.15123 -0.07729 0.31733
|
|
116 4 H 1S -0.13597 -0.06372 0.23172 0.00891 -0.05002
|
|
117 2S 1.25423 -1.13748 -1.08240 -0.70609 0.93861
|
|
118 3S 0.00415 -1.23955 0.34186 -0.72457 0.66989
|
|
119 4S -0.01729 -0.03405 0.05828 -0.02060 0.04841
|
|
120 5PX 0.50117 0.01484 -0.07945 0.58658 -0.21060
|
|
121 5PY 0.17509 0.31345 0.13734 -0.05965 0.85090
|
|
122 5PZ 0.68339 -0.29538 0.34698 0.67049 -0.01602
|
|
123 6PX -0.67327 -0.13339 0.22779 -1.26267 0.68155
|
|
124 6PY -0.35447 -0.34176 -0.04064 0.29686 -1.84547
|
|
125 6PZ -1.45270 1.17104 -0.09189 -1.09263 -0.27829
|
|
126 7PX -0.17497 -0.31806 0.15104 -0.40174 0.30623
|
|
127 7PY -0.21989 -0.08694 -0.00161 0.08252 -0.44418
|
|
128 7PZ -0.21691 0.46889 -0.15899 -0.17057 -0.11771
|
|
129 8D 0 0.19567 -0.58815 -0.03137 0.04464 0.01149
|
|
130 8D+1 -0.20655 0.06559 0.29281 -0.19607 -0.19997
|
|
131 8D-1 0.20245 0.04915 -0.30009 -0.24750 0.10675
|
|
132 8D+2 -0.26659 -0.07877 0.55940 -0.28771 0.25520
|
|
133 8D-2 -0.04401 -0.01433 0.17551 -0.05741 -0.45388
|
|
134 9D 0 0.48103 -0.04443 0.00102 0.43598 0.05585
|
|
135 9D+1 -0.15217 0.23380 -0.24199 -0.08557 -0.04932
|
|
136 9D-1 0.03943 0.29457 0.04248 -0.12507 0.38615
|
|
137 9D+2 -0.15011 0.07624 -0.03301 -0.22797 0.32552
|
|
138 9D-2 -0.16249 -0.18375 0.15123 -0.07729 -0.31733
|
|
101 102 103 104 105
|
|
V V V V V
|
|
Eigenvalues -- 4.73464 4.76212 4.90905 5.05092 5.19805
|
|
1 1 O 1S -0.01866 0.01873 -0.04713 -0.02777 0.04386
|
|
2 2S 0.25400 0.14626 -0.06725 0.12471 -0.75885
|
|
3 3S 0.19163 0.07242 -0.00280 0.01982 -0.41527
|
|
4 4S 4.26995 6.18393 -1.20917 6.25821 -4.90387
|
|
5 5S 1.39053 2.47100 -1.10161 2.35687 -1.49016
|
|
6 6PX -0.35159 -0.48905 0.38752 0.01491 -0.11316
|
|
7 6PY 0.01087 -0.08959 0.12582 0.21951 -0.10689
|
|
8 6PZ -0.12539 -0.41048 0.22340 -0.06634 -0.07366
|
|
9 7PX 0.85988 1.06024 -0.77038 0.51099 -1.26559
|
|
10 7PY 0.17416 0.14490 -0.33086 -0.28218 -0.00809
|
|
11 7PZ 0.44242 0.81912 -0.49296 0.60781 -0.80608
|
|
12 8PX 1.98067 0.02248 0.37619 0.53440 -2.13605
|
|
13 8PY 2.26643 -2.54279 1.68430 -2.12984 -0.00388
|
|
14 8PZ 0.54371 0.13087 -0.26362 0.22468 -1.52673
|
|
15 9PX 0.40258 0.17541 -0.06164 0.02844 -0.16687
|
|
16 9PY 0.38094 -0.19007 0.21915 -0.42179 0.10628
|
|
17 9PZ 0.05461 0.18294 -0.12095 0.01512 -0.20145
|
|
18 10D 0 -0.00688 -0.00261 0.04540 -0.02976 -0.00370
|
|
19 10D+1 0.03540 0.09451 -0.04807 -0.01524 0.11646
|
|
20 10D-1 0.01456 -0.00244 -0.00285 0.00000 0.04007
|
|
21 10D+2 0.01268 0.04969 -0.00851 -0.06438 0.06898
|
|
22 10D-2 -0.06090 0.01758 -0.03494 -0.02572 0.00079
|
|
23 11D 0 -0.07632 -0.14980 -0.28856 -0.15529 -0.01345
|
|
24 11D+1 -0.08269 -0.18315 0.00362 0.27182 -0.52792
|
|
25 11D-1 0.23840 -0.22036 0.15365 0.62339 -0.04613
|
|
26 11D+2 -0.13798 -0.23675 0.15912 -0.75920 -0.34026
|
|
27 11D-2 0.10909 -0.00011 0.67802 0.62368 -0.00205
|
|
28 12D 0 0.04328 -0.36193 0.10311 -0.40281 -0.18644
|
|
29 12D+1 0.35334 -0.28544 0.31723 0.03072 -0.31201
|
|
30 12D-1 0.65333 -0.31575 0.45815 0.34255 0.19057
|
|
31 12D+2 0.43871 -0.79506 0.68109 -0.98539 -0.36118
|
|
32 12D-2 0.16869 -0.15275 0.55010 0.20854 0.32119
|
|
33 13F 0 -0.03972 -0.00813 0.04185 -0.09075 0.12903
|
|
34 13F+1 -0.00496 0.00071 -0.01909 0.03754 -0.08260
|
|
35 13F-1 0.01915 0.01552 -0.00290 -0.03306 -0.03178
|
|
36 13F+2 0.03522 0.04243 0.01610 0.07722 -0.19762
|
|
37 13F-2 0.07979 0.01402 0.00802 0.01391 -0.08768
|
|
38 13F+3 0.02876 -0.00574 -0.05434 0.17750 -0.08666
|
|
39 13F-3 0.09491 0.01996 -0.00256 -0.05973 -0.12803
|
|
40 14F 0 0.07440 0.03477 -0.08245 0.15278 -0.06827
|
|
41 14F+1 -0.16032 -0.15001 -0.07272 0.03453 0.02613
|
|
42 14F-1 -0.02362 -0.00707 -0.15134 0.31622 0.09341
|
|
43 14F+2 -0.17075 -0.44992 0.14884 -0.14031 0.16991
|
|
44 14F-2 0.07211 -0.17521 0.10227 0.34163 0.17474
|
|
45 14F+3 -0.59601 -0.12707 0.33022 -0.44291 0.06160
|
|
46 14F-3 0.05099 0.03859 0.17065 0.70283 0.25507
|
|
47 2 O 1S -0.01866 -0.01873 -0.04713 0.02777 0.04386
|
|
48 2S 0.25400 -0.14626 -0.06725 -0.12471 -0.75885
|
|
49 3S 0.19163 -0.07242 -0.00280 -0.01982 -0.41527
|
|
50 4S 4.26995 -6.18393 -1.20917 -6.25821 -4.90387
|
|
51 5S 1.39053 -2.47100 -1.10161 -2.35687 -1.49016
|
|
52 6PX 0.35159 -0.48905 -0.38752 0.01491 0.11316
|
|
53 6PY -0.01087 -0.08959 -0.12582 0.21951 0.10689
|
|
54 6PZ -0.12539 0.41048 0.22340 0.06634 -0.07366
|
|
55 7PX -0.85988 1.06024 0.77038 0.51099 1.26559
|
|
56 7PY -0.17416 0.14490 0.33086 -0.28218 0.00809
|
|
57 7PZ 0.44242 -0.81912 -0.49296 -0.60781 -0.80608
|
|
58 8PX -1.98067 0.02248 -0.37619 0.53440 2.13605
|
|
59 8PY -2.26643 -2.54279 -1.68430 -2.12984 0.00388
|
|
60 8PZ 0.54371 -0.13087 -0.26362 -0.22468 -1.52673
|
|
61 9PX -0.40258 0.17541 0.06164 0.02844 0.16687
|
|
62 9PY -0.38094 -0.19007 -0.21915 -0.42179 -0.10628
|
|
63 9PZ 0.05461 -0.18294 -0.12095 -0.01512 -0.20145
|
|
64 10D 0 -0.00688 0.00261 0.04540 0.02976 -0.00370
|
|
65 10D+1 -0.03540 0.09451 0.04807 -0.01524 -0.11646
|
|
66 10D-1 -0.01456 -0.00244 0.00285 0.00000 -0.04007
|
|
67 10D+2 0.01268 -0.04969 -0.00851 0.06438 0.06898
|
|
68 10D-2 -0.06090 -0.01758 -0.03494 0.02572 0.00079
|
|
69 11D 0 -0.07632 0.14980 -0.28856 0.15529 -0.01345
|
|
70 11D+1 0.08269 -0.18315 -0.00362 0.27182 0.52792
|
|
71 11D-1 -0.23840 -0.22036 -0.15365 0.62339 0.04613
|
|
72 11D+2 -0.13798 0.23675 0.15912 0.75920 -0.34026
|
|
73 11D-2 0.10909 0.00011 0.67802 -0.62368 -0.00205
|
|
74 12D 0 0.04328 0.36193 0.10311 0.40281 -0.18644
|
|
75 12D+1 -0.35334 -0.28544 -0.31723 0.03072 0.31201
|
|
76 12D-1 -0.65333 -0.31575 -0.45815 0.34255 -0.19057
|
|
77 12D+2 0.43871 0.79506 0.68109 0.98539 -0.36118
|
|
78 12D-2 0.16869 0.15275 0.55010 -0.20854 0.32119
|
|
79 13F 0 -0.03972 0.00813 0.04185 0.09075 0.12903
|
|
80 13F+1 0.00496 0.00071 0.01909 0.03754 0.08260
|
|
81 13F-1 -0.01915 0.01552 0.00290 -0.03306 0.03178
|
|
82 13F+2 0.03522 -0.04243 0.01610 -0.07722 -0.19762
|
|
83 13F-2 0.07979 -0.01402 0.00802 -0.01391 -0.08768
|
|
84 13F+3 -0.02876 -0.00574 0.05434 0.17750 0.08666
|
|
85 13F-3 -0.09491 0.01996 0.00256 -0.05973 0.12803
|
|
86 14F 0 0.07440 -0.03477 -0.08245 -0.15278 -0.06827
|
|
87 14F+1 0.16032 -0.15001 0.07272 0.03453 -0.02613
|
|
88 14F-1 0.02362 -0.00707 0.15134 0.31622 -0.09341
|
|
89 14F+2 -0.17075 0.44992 0.14884 0.14031 0.16991
|
|
90 14F-2 0.07211 0.17521 0.10227 -0.34163 0.17474
|
|
91 14F+3 0.59601 -0.12707 -0.33022 -0.44291 -0.06160
|
|
92 14F-3 -0.05099 0.03859 -0.17065 0.70283 -0.25507
|
|
93 3 H 1S 0.46318 0.59645 -0.51864 0.13330 -0.53834
|
|
94 2S -3.25174 -1.46687 0.40013 -2.09926 5.26851
|
|
95 3S -2.55905 -2.45253 1.80690 -1.19168 2.43106
|
|
96 4S -0.11227 -0.19197 0.07821 0.00388 0.08236
|
|
97 5PX -0.23049 -0.59133 0.43469 0.20315 -0.13379
|
|
98 5PY 0.57731 -0.20260 0.42768 -0.48524 0.06420
|
|
99 5PZ -0.36440 -0.38110 0.32058 -0.03878 -0.18374
|
|
100 6PX 1.64361 1.88722 -1.46492 1.53992 -2.46557
|
|
101 6PY -1.71048 0.57113 -1.68189 -0.56751 -1.23392
|
|
102 6PZ 1.45293 1.47921 -0.28119 0.64014 -1.33458
|
|
103 7PX 0.78666 0.83912 -0.57558 0.38985 -0.52279
|
|
104 7PY -0.41408 0.20987 -0.50714 0.09470 -0.38496
|
|
105 7PZ 0.68943 0.55647 -0.26720 0.16901 -0.22681
|
|
106 8D 0 -0.03006 -0.06866 -0.41008 0.19878 -0.15518
|
|
107 8D+1 -0.33718 -0.13677 -0.15322 -0.41867 0.85909
|
|
108 8D-1 0.29645 0.00293 0.29777 0.35123 0.25874
|
|
109 8D+2 -0.23638 0.00843 -0.11024 -0.63957 0.56263
|
|
110 8D-2 0.41240 -0.03255 0.38122 0.47713 0.47900
|
|
111 9D 0 -0.19293 0.01205 -0.23171 0.10325 -0.06094
|
|
112 9D+1 -0.41843 -0.69555 0.41981 -0.15616 0.04931
|
|
113 9D-1 0.09557 -0.16667 0.17795 0.02755 0.09436
|
|
114 9D+2 -0.47630 -0.47616 0.19955 -0.04822 0.09256
|
|
115 9D-2 0.40239 -0.23195 0.43655 -0.01940 0.24892
|
|
116 4 H 1S 0.46318 -0.59645 -0.51864 -0.13330 -0.53834
|
|
117 2S -3.25174 1.46687 0.40013 2.09926 5.26851
|
|
118 3S -2.55905 2.45253 1.80690 1.19168 2.43106
|
|
119 4S -0.11227 0.19197 0.07821 -0.00388 0.08236
|
|
120 5PX 0.23049 -0.59133 -0.43469 0.20315 0.13379
|
|
121 5PY -0.57731 -0.20260 -0.42768 -0.48524 -0.06420
|
|
122 5PZ -0.36440 0.38110 0.32058 0.03878 -0.18374
|
|
123 6PX -1.64361 1.88722 1.46492 1.53992 2.46557
|
|
124 6PY 1.71048 0.57113 1.68189 -0.56751 1.23392
|
|
125 6PZ 1.45293 -1.47921 -0.28119 -0.64014 -1.33458
|
|
126 7PX -0.78666 0.83912 0.57558 0.38985 0.52279
|
|
127 7PY 0.41408 0.20987 0.50714 0.09470 0.38496
|
|
128 7PZ 0.68943 -0.55647 -0.26720 -0.16901 -0.22681
|
|
129 8D 0 -0.03006 0.06866 -0.41008 -0.19878 -0.15518
|
|
130 8D+1 0.33718 -0.13677 0.15322 -0.41867 -0.85909
|
|
131 8D-1 -0.29645 0.00293 -0.29777 0.35123 -0.25874
|
|
132 8D+2 -0.23638 -0.00843 -0.11024 0.63957 0.56263
|
|
133 8D-2 0.41240 0.03255 0.38122 -0.47713 0.47900
|
|
134 9D 0 -0.19293 -0.01205 -0.23171 -0.10325 -0.06094
|
|
135 9D+1 0.41843 -0.69555 -0.41981 -0.15616 -0.04931
|
|
136 9D-1 -0.09557 -0.16667 -0.17795 0.02755 -0.09436
|
|
137 9D+2 -0.47630 0.47616 0.19955 0.04822 0.09256
|
|
138 9D-2 0.40239 0.23195 0.43655 0.01940 0.24892
|
|
106 107 108 109 110
|
|
V V V V V
|
|
Eigenvalues -- 5.29308 5.30283 5.41678 5.41851 5.83593
|
|
1 1 O 1S 0.03768 0.02318 0.01677 0.00320 -0.01733
|
|
2 2S -0.63362 -0.03215 -0.40582 -0.07449 -0.38326
|
|
3 3S -0.37162 -0.07072 -0.25952 -0.05251 -0.31436
|
|
4 4S -4.39806 0.77001 -0.90895 0.67193 7.13265
|
|
5 5S -1.59347 0.54131 -0.29524 0.20200 3.40311
|
|
6 6PX 0.07300 -0.26078 -0.26484 0.22660 -0.30056
|
|
7 6PY -0.05397 -0.37583 0.13843 -0.27165 0.59955
|
|
8 6PZ -0.21195 0.22259 0.35569 -0.31696 -0.25951
|
|
9 7PX -1.43448 0.85352 -0.05817 -0.25195 0.97160
|
|
10 7PY -0.18028 1.19353 -0.41882 0.95208 -1.16090
|
|
11 7PZ -0.41066 -0.37112 -1.20414 0.81501 0.73334
|
|
12 8PX -2.35137 -0.02644 -1.19163 -0.51868 2.44304
|
|
13 8PY -0.20880 -0.82122 -1.28165 -0.04864 -1.60471
|
|
14 8PZ -1.26705 -0.36297 -1.80163 0.46528 1.96122
|
|
15 9PX -0.26178 -0.06821 -0.19504 -0.09111 0.19720
|
|
16 9PY 0.03634 -0.21974 -0.16127 -0.03669 -0.50053
|
|
17 9PZ -0.07678 -0.00090 -0.11308 0.01068 0.18098
|
|
18 10D 0 -0.00247 -0.02205 -0.03145 -0.01808 -0.11977
|
|
19 10D+1 0.09160 -0.01355 0.06768 -0.01968 0.02890
|
|
20 10D-1 -0.00292 -0.02351 0.05186 0.01155 -0.01750
|
|
21 10D+2 0.07741 -0.04731 0.00783 -0.02928 -0.18687
|
|
22 10D-2 0.05208 0.00746 0.04386 0.04235 0.03711
|
|
23 11D 0 0.37682 -0.59064 -0.77062 0.43874 -0.18074
|
|
24 11D+1 -0.26862 -0.31050 -0.55779 0.15734 0.58992
|
|
25 11D-1 0.17899 0.22218 0.12398 0.40489 -0.04800
|
|
26 11D+2 -0.79435 0.16669 -0.27175 -0.44020 0.06145
|
|
27 11D-2 -0.02689 0.49528 0.16709 0.57179 -0.11096
|
|
28 12D 0 0.17909 -0.56880 -0.59669 0.08074 -0.35991
|
|
29 12D+1 -0.30725 -0.48114 -0.54817 -0.04057 0.87430
|
|
30 12D-1 0.34487 -0.22332 0.24675 0.22331 -0.07955
|
|
31 12D+2 -0.55919 -0.56351 -0.52149 -0.57468 0.13085
|
|
32 12D-2 0.27400 0.09324 0.39830 0.24833 0.12393
|
|
33 13F 0 0.10500 0.03313 0.06696 0.03781 0.01840
|
|
34 13F+1 -0.09321 0.09696 0.08289 -0.07953 -0.08296
|
|
35 13F-1 -0.01585 0.00692 -0.03082 -0.08164 -0.17234
|
|
36 13F+2 -0.16748 0.09330 -0.11582 0.12056 -0.03599
|
|
37 13F-2 -0.09759 -0.06006 -0.00689 -0.10012 -0.00871
|
|
38 13F+3 -0.00722 -0.00563 0.02640 0.01220 -0.25049
|
|
39 13F-3 -0.06844 -0.09926 -0.11621 -0.04913 -0.16553
|
|
40 14F 0 -0.03169 -0.18548 -0.14659 0.14939 -0.17251
|
|
41 14F+1 0.39778 -0.58604 -0.50020 0.46357 0.23327
|
|
42 14F-1 0.12478 0.07863 0.12106 0.32911 0.29187
|
|
43 14F+2 0.18976 -0.35155 0.12585 -0.23266 0.33256
|
|
44 14F-2 0.33465 0.35872 0.21883 0.56071 -0.04783
|
|
45 14F+3 -0.08918 -0.01947 0.21755 -0.24455 0.37351
|
|
46 14F-3 0.26291 0.49020 0.54061 0.34819 0.26536
|
|
47 2 O 1S -0.03768 0.02318 -0.01677 0.00320 0.01733
|
|
48 2S 0.63362 -0.03215 0.40582 -0.07449 0.38326
|
|
49 3S 0.37162 -0.07072 0.25952 -0.05251 0.31436
|
|
50 4S 4.39806 0.77001 0.90895 0.67193 -7.13265
|
|
51 5S 1.59347 0.54131 0.29524 0.20200 -3.40311
|
|
52 6PX 0.07300 0.26078 -0.26484 -0.22660 -0.30056
|
|
53 6PY -0.05397 0.37583 0.13843 0.27165 0.59955
|
|
54 6PZ 0.21195 0.22259 -0.35569 -0.31696 0.25951
|
|
55 7PX -1.43448 -0.85352 -0.05817 0.25195 0.97160
|
|
56 7PY -0.18028 -1.19353 -0.41882 -0.95208 -1.16090
|
|
57 7PZ 0.41066 -0.37112 1.20414 0.81501 -0.73334
|
|
58 8PX -2.35137 0.02644 -1.19163 0.51868 2.44304
|
|
59 8PY -0.20880 0.82122 -1.28165 0.04864 -1.60471
|
|
60 8PZ 1.26705 -0.36297 1.80163 0.46528 -1.96122
|
|
61 9PX -0.26178 0.06821 -0.19504 0.09111 0.19720
|
|
62 9PY 0.03634 0.21974 -0.16127 0.03669 -0.50053
|
|
63 9PZ 0.07678 -0.00090 0.11308 0.01068 -0.18098
|
|
64 10D 0 0.00247 -0.02205 0.03145 -0.01808 0.11977
|
|
65 10D+1 0.09160 0.01355 0.06768 0.01968 0.02890
|
|
66 10D-1 -0.00292 0.02351 0.05186 -0.01155 -0.01750
|
|
67 10D+2 -0.07741 -0.04731 -0.00783 -0.02928 0.18687
|
|
68 10D-2 -0.05208 0.00746 -0.04386 0.04235 -0.03711
|
|
69 11D 0 -0.37682 -0.59064 0.77062 0.43874 0.18074
|
|
70 11D+1 -0.26862 0.31050 -0.55779 -0.15734 0.58992
|
|
71 11D-1 0.17899 -0.22218 0.12398 -0.40489 -0.04800
|
|
72 11D+2 0.79435 0.16669 0.27175 -0.44020 -0.06145
|
|
73 11D-2 0.02689 0.49528 -0.16709 0.57179 0.11096
|
|
74 12D 0 -0.17909 -0.56880 0.59669 0.08074 0.35991
|
|
75 12D+1 -0.30725 0.48114 -0.54817 0.04057 0.87430
|
|
76 12D-1 0.34487 0.22332 0.24675 -0.22331 -0.07955
|
|
77 12D+2 0.55919 -0.56351 0.52149 -0.57468 -0.13085
|
|
78 12D-2 -0.27400 0.09324 -0.39830 0.24833 -0.12393
|
|
79 13F 0 -0.10500 0.03313 -0.06696 0.03781 -0.01840
|
|
80 13F+1 -0.09321 -0.09696 0.08289 0.07953 -0.08296
|
|
81 13F-1 -0.01585 -0.00692 -0.03082 0.08164 -0.17234
|
|
82 13F+2 0.16748 0.09330 0.11582 0.12056 0.03599
|
|
83 13F-2 0.09759 -0.06006 0.00689 -0.10012 0.00871
|
|
84 13F+3 -0.00722 0.00563 0.02640 -0.01220 -0.25049
|
|
85 13F-3 -0.06844 0.09926 -0.11621 0.04913 -0.16553
|
|
86 14F 0 0.03169 -0.18548 0.14659 0.14939 0.17251
|
|
87 14F+1 0.39778 0.58604 -0.50020 -0.46357 0.23327
|
|
88 14F-1 0.12478 -0.07863 0.12106 -0.32911 0.29187
|
|
89 14F+2 -0.18976 -0.35155 -0.12585 -0.23266 -0.33256
|
|
90 14F-2 -0.33465 0.35872 -0.21883 0.56071 0.04783
|
|
91 14F+3 -0.08918 0.01947 0.21755 0.24455 0.37351
|
|
92 14F-3 0.26291 -0.49020 0.54061 -0.34819 0.26536
|
|
93 3 H 1S -0.59607 0.23595 -0.43703 0.05341 -0.25567
|
|
94 2S 5.37417 -0.70337 3.53332 -0.59464 -5.00862
|
|
95 3S 2.35252 -0.72753 1.49922 -0.29577 -1.46660
|
|
96 4S 0.15730 -0.04708 0.14363 -0.02351 -0.01657
|
|
97 5PX -0.06232 -0.17759 -0.23300 0.18971 0.31849
|
|
98 5PY -0.02722 -0.56339 -0.11653 -0.43064 0.20036
|
|
99 5PZ -0.22882 0.26391 0.15831 -0.17487 0.17557
|
|
100 6PX -1.70754 0.41759 -1.81731 1.21016 1.02930
|
|
101 6PY -1.34377 0.05237 -1.11607 -0.60480 0.79266
|
|
102 6PZ -2.20303 1.36911 0.17461 -0.45468 0.58026
|
|
103 7PX -0.42578 0.18752 -0.31489 0.21921 0.13795
|
|
104 7PY -0.31952 0.25111 -0.23110 0.00643 -0.03278
|
|
105 7PZ -0.47513 0.24522 -0.13516 0.00131 0.12307
|
|
106 8D 0 0.33704 -0.49558 -0.73215 0.46178 0.12116
|
|
107 8D+1 0.94192 -0.50672 0.07105 0.05554 -0.04627
|
|
108 8D-1 0.45163 0.14463 0.09455 0.42118 -0.18490
|
|
109 8D+2 0.14944 0.15558 0.40472 -0.61198 0.02138
|
|
110 8D-2 0.40552 0.40473 0.53724 0.40222 -0.34787
|
|
111 9D 0 0.14273 -0.01616 -0.16784 0.19822 -0.03599
|
|
112 9D+1 0.17394 -0.31334 -0.04130 -0.05821 0.12550
|
|
113 9D-1 0.17127 -0.02985 0.10449 -0.00729 -0.01053
|
|
114 9D+2 0.00167 0.00522 0.12208 -0.15079 0.02217
|
|
115 9D-2 0.12988 -0.11540 0.03775 0.00663 0.01239
|
|
116 4 H 1S 0.59607 0.23595 0.43703 0.05341 0.25567
|
|
117 2S -5.37417 -0.70337 -3.53332 -0.59464 5.00862
|
|
118 3S -2.35252 -0.72753 -1.49922 -0.29577 1.46660
|
|
119 4S -0.15730 -0.04708 -0.14363 -0.02351 0.01657
|
|
120 5PX -0.06232 0.17759 -0.23300 -0.18971 0.31849
|
|
121 5PY -0.02722 0.56339 -0.11653 0.43064 0.20036
|
|
122 5PZ 0.22882 0.26391 -0.15831 -0.17487 -0.17557
|
|
123 6PX -1.70754 -0.41759 -1.81731 -1.21016 1.02930
|
|
124 6PY -1.34377 -0.05237 -1.11607 0.60480 0.79266
|
|
125 6PZ 2.20303 1.36911 -0.17461 -0.45468 -0.58026
|
|
126 7PX -0.42578 -0.18752 -0.31489 -0.21921 0.13795
|
|
127 7PY -0.31952 -0.25111 -0.23110 -0.00643 -0.03278
|
|
128 7PZ 0.47513 0.24522 0.13516 0.00131 -0.12307
|
|
129 8D 0 -0.33704 -0.49558 0.73215 0.46178 -0.12116
|
|
130 8D+1 0.94192 0.50672 0.07105 -0.05554 -0.04627
|
|
131 8D-1 0.45163 -0.14463 0.09455 -0.42118 -0.18490
|
|
132 8D+2 -0.14944 0.15558 -0.40472 -0.61198 -0.02138
|
|
133 8D-2 -0.40552 0.40473 -0.53724 0.40222 0.34787
|
|
134 9D 0 -0.14273 -0.01616 0.16784 0.19822 0.03599
|
|
135 9D+1 0.17394 0.31334 -0.04130 0.05821 0.12550
|
|
136 9D-1 0.17127 0.02985 0.10449 0.00729 -0.01053
|
|
137 9D+2 -0.00167 0.00522 -0.12208 -0.15079 -0.02217
|
|
138 9D-2 -0.12988 -0.11540 -0.03775 0.00663 -0.01239
|
|
111 112 113 114 115
|
|
V V V V V
|
|
Eigenvalues -- 6.17903 6.37385 6.39551 6.47010 6.62031
|
|
1 1 O 1S 0.06800 0.07290 -0.05808 0.02626 0.00768
|
|
2 2S 0.11192 -0.01600 0.00009 0.01158 -0.04557
|
|
3 3S 0.04114 -0.09625 0.10782 -0.01460 -0.06007
|
|
4 4S -7.49351 -5.38025 2.99170 -2.14136 1.65976
|
|
5 5S -1.71001 -2.44464 0.82502 -0.45302 0.08081
|
|
6 6PX 0.47089 0.43007 -0.15303 0.22215 0.03770
|
|
7 6PY 0.05929 0.26245 -0.05220 0.02894 0.16648
|
|
8 6PZ 0.37016 0.24886 -0.10811 0.09412 -0.06319
|
|
9 7PX -1.88864 -1.71574 0.57835 -0.80358 -0.10172
|
|
10 7PY -0.53840 -0.75780 -0.07740 -0.13569 -0.35244
|
|
11 7PZ -1.44214 -1.04175 0.41503 -0.33596 0.20093
|
|
12 8PX -4.04810 -3.26225 1.27404 -0.74514 0.33615
|
|
13 8PY -0.55905 -1.53056 0.47355 0.33718 -1.00875
|
|
14 8PZ -2.39255 -2.11724 1.09279 -0.67808 0.14090
|
|
15 9PX -0.27419 -0.26018 0.06751 0.01518 0.05803
|
|
16 9PY -0.10640 0.04767 0.00251 0.04816 -0.05871
|
|
17 9PZ -0.14412 -0.20734 0.10573 -0.04881 -0.08410
|
|
18 10D 0 -0.00056 -0.05471 -0.04237 -0.00461 -0.04047
|
|
19 10D+1 0.08723 0.12311 0.02168 0.03897 -0.00561
|
|
20 10D-1 -0.02538 -0.00340 0.04132 0.08867 -0.06132
|
|
21 10D+2 0.05093 -0.02847 -0.07605 0.02508 -0.05717
|
|
22 10D-2 0.01908 -0.06471 0.01261 0.04885 -0.13119
|
|
23 11D 0 0.09862 0.00972 0.02076 0.01112 0.01176
|
|
24 11D+1 -1.04839 -0.95550 0.37092 -0.42910 0.03940
|
|
25 11D-1 -0.13369 -0.32427 0.08849 -0.09864 -0.13056
|
|
26 11D+2 -0.66324 -0.79628 0.33216 -0.29706 0.06384
|
|
27 11D-2 -0.36684 -0.31181 0.24633 0.01124 -0.01389
|
|
28 12D 0 0.01498 0.02884 0.15918 0.10706 -0.20484
|
|
29 12D+1 -1.13862 -0.96008 0.42220 -0.30393 0.20364
|
|
30 12D-1 -0.27286 -0.31411 0.01369 0.24197 -0.06982
|
|
31 12D+2 -0.71113 -0.89498 0.64310 -0.05031 -0.16205
|
|
32 12D-2 0.02443 -0.47879 0.24058 -0.07859 -0.48527
|
|
33 13F 0 0.08869 -0.18551 0.00583 -0.68717 0.31959
|
|
34 13F+1 0.03477 -0.02579 -0.06194 0.19774 0.19953
|
|
35 13F-1 0.16543 -0.20763 0.62312 -0.07172 -0.30872
|
|
36 13F+2 0.33098 0.24582 -0.14705 -0.38054 -0.20824
|
|
37 13F-2 0.02642 0.31916 -0.24806 -0.17842 0.17103
|
|
38 13F+3 0.06221 -0.11622 -0.01347 -0.01859 0.60925
|
|
39 13F-3 0.28145 -0.11455 0.43443 0.03144 0.18630
|
|
40 14F 0 0.13558 0.29130 -0.10901 0.53032 -0.15618
|
|
41 14F+1 -0.17212 -0.09269 0.13047 -0.16191 -0.09749
|
|
42 14F-1 -0.21575 0.16874 -0.39989 0.02650 0.22421
|
|
43 14F+2 -0.57515 -0.51825 0.26033 0.14566 0.13637
|
|
44 14F-2 -0.14789 -0.37185 0.30293 0.21432 -0.29220
|
|
45 14F+3 -0.22404 -0.13332 0.18106 -0.13236 -0.45351
|
|
46 14F-3 -0.38776 -0.01113 -0.26876 0.01437 -0.28994
|
|
47 2 O 1S 0.06800 -0.07290 -0.05808 0.02626 -0.00768
|
|
48 2S 0.11192 0.01600 0.00009 0.01158 0.04557
|
|
49 3S 0.04114 0.09625 0.10782 -0.01460 0.06007
|
|
50 4S -7.49351 5.38025 2.99170 -2.14136 -1.65976
|
|
51 5S -1.71001 2.44464 0.82502 -0.45302 -0.08081
|
|
52 6PX -0.47089 0.43007 0.15303 -0.22215 0.03770
|
|
53 6PY -0.05929 0.26245 0.05220 -0.02894 0.16648
|
|
54 6PZ 0.37016 -0.24886 -0.10811 0.09412 0.06319
|
|
55 7PX 1.88864 -1.71574 -0.57835 0.80358 -0.10172
|
|
56 7PY 0.53840 -0.75780 0.07740 0.13569 -0.35244
|
|
57 7PZ -1.44214 1.04175 0.41503 -0.33596 -0.20093
|
|
58 8PX 4.04810 -3.26225 -1.27404 0.74514 0.33615
|
|
59 8PY 0.55905 -1.53056 -0.47355 -0.33718 -1.00875
|
|
60 8PZ -2.39255 2.11724 1.09279 -0.67808 -0.14090
|
|
61 9PX 0.27419 -0.26018 -0.06751 -0.01518 0.05803
|
|
62 9PY 0.10640 0.04767 -0.00251 -0.04816 -0.05871
|
|
63 9PZ -0.14412 0.20734 0.10573 -0.04881 0.08410
|
|
64 10D 0 -0.00056 0.05471 -0.04237 -0.00461 0.04047
|
|
65 10D+1 -0.08723 0.12311 -0.02168 -0.03897 -0.00561
|
|
66 10D-1 0.02538 -0.00340 -0.04132 -0.08867 -0.06132
|
|
67 10D+2 0.05093 0.02847 -0.07605 0.02508 0.05717
|
|
68 10D-2 0.01908 0.06471 0.01261 0.04885 0.13119
|
|
69 11D 0 0.09862 -0.00972 0.02076 0.01112 -0.01176
|
|
70 11D+1 1.04839 -0.95550 -0.37092 0.42910 0.03940
|
|
71 11D-1 0.13369 -0.32427 -0.08849 0.09864 -0.13056
|
|
72 11D+2 -0.66324 0.79628 0.33216 -0.29706 -0.06384
|
|
73 11D-2 -0.36684 0.31181 0.24633 0.01124 0.01389
|
|
74 12D 0 0.01498 -0.02884 0.15918 0.10706 0.20484
|
|
75 12D+1 1.13862 -0.96008 -0.42220 0.30393 0.20364
|
|
76 12D-1 0.27286 -0.31411 -0.01369 -0.24197 -0.06982
|
|
77 12D+2 -0.71113 0.89498 0.64310 -0.05031 0.16205
|
|
78 12D-2 0.02443 0.47879 0.24058 -0.07859 0.48527
|
|
79 13F 0 0.08869 0.18551 0.00583 -0.68717 -0.31959
|
|
80 13F+1 -0.03477 -0.02579 0.06194 -0.19774 0.19953
|
|
81 13F-1 -0.16543 -0.20763 -0.62312 0.07172 -0.30872
|
|
82 13F+2 0.33098 -0.24582 -0.14705 -0.38054 0.20824
|
|
83 13F-2 0.02642 -0.31916 -0.24806 -0.17842 -0.17103
|
|
84 13F+3 -0.06221 -0.11622 0.01347 0.01859 0.60925
|
|
85 13F-3 -0.28145 -0.11455 -0.43443 -0.03144 0.18630
|
|
86 14F 0 0.13558 -0.29130 -0.10901 0.53032 0.15618
|
|
87 14F+1 0.17212 -0.09269 -0.13047 0.16191 -0.09749
|
|
88 14F-1 0.21575 0.16874 0.39989 -0.02650 0.22421
|
|
89 14F+2 -0.57515 0.51825 0.26033 0.14566 -0.13637
|
|
90 14F-2 -0.14789 0.37185 0.30293 0.21432 0.29220
|
|
91 14F+3 0.22404 -0.13332 -0.18106 0.13236 -0.45351
|
|
92 14F-3 0.38776 -0.01113 0.26876 -0.01437 -0.28994
|
|
93 3 H 1S 0.34591 0.43024 -0.25506 0.09860 0.20230
|
|
94 2S 8.20187 7.21702 -2.87806 2.41716 -0.79535
|
|
95 3S 2.32630 2.35225 -1.27868 0.60400 -0.10104
|
|
96 4S 0.13293 0.14932 -0.05538 0.03635 -0.01577
|
|
97 5PX -0.60637 -0.58675 0.30235 -0.20241 -0.02537
|
|
98 5PY -0.12468 -0.16576 -0.06117 -0.07693 0.05698
|
|
99 5PZ -0.40605 -0.38610 0.22155 -0.17334 -0.04613
|
|
100 6PX -2.31670 -1.84993 0.61482 -0.73937 0.25356
|
|
101 6PY -0.64585 -0.13765 0.30628 -0.70555 0.75385
|
|
102 6PZ -1.46581 -1.35016 0.32372 -0.44566 0.11019
|
|
103 7PX -0.47999 -0.42152 0.19784 -0.11428 -0.05981
|
|
104 7PY -0.03048 0.12251 0.26163 -0.14784 0.19906
|
|
105 7PZ -0.28827 -0.32383 0.12608 -0.07100 0.02583
|
|
106 8D 0 -0.08532 0.04988 -0.00381 -0.05906 0.08457
|
|
107 8D+1 0.45004 0.38516 -0.10521 0.10726 0.03741
|
|
108 8D-1 0.13194 0.05583 0.01917 0.12839 -0.14404
|
|
109 8D+2 0.24954 0.33455 -0.14544 0.00504 0.10899
|
|
110 8D-2 0.18250 0.05064 0.04296 0.22331 -0.24154
|
|
111 9D 0 0.07326 0.02278 0.05732 -0.10128 0.12648
|
|
112 9D+1 -0.01284 0.04144 0.10919 0.08209 -0.09960
|
|
113 9D-1 0.05754 -0.05456 0.00043 0.02238 -0.09474
|
|
114 9D+2 0.16616 0.00713 0.16461 -0.08815 0.12426
|
|
115 9D-2 0.09135 -0.10092 -0.10413 0.11152 0.00059
|
|
116 4 H 1S 0.34591 -0.43024 -0.25506 0.09860 -0.20230
|
|
117 2S 8.20187 -7.21702 -2.87806 2.41716 0.79535
|
|
118 3S 2.32630 -2.35225 -1.27868 0.60400 0.10104
|
|
119 4S 0.13293 -0.14932 -0.05538 0.03635 0.01577
|
|
120 5PX 0.60637 -0.58675 -0.30235 0.20241 -0.02537
|
|
121 5PY 0.12468 -0.16576 0.06117 0.07693 0.05698
|
|
122 5PZ -0.40605 0.38610 0.22155 -0.17334 0.04613
|
|
123 6PX 2.31670 -1.84993 -0.61482 0.73937 0.25356
|
|
124 6PY 0.64585 -0.13765 -0.30628 0.70555 0.75385
|
|
125 6PZ -1.46581 1.35016 0.32372 -0.44566 -0.11019
|
|
126 7PX 0.47999 -0.42152 -0.19784 0.11428 -0.05981
|
|
127 7PY 0.03048 0.12251 -0.26163 0.14784 0.19906
|
|
128 7PZ -0.28827 0.32383 0.12608 -0.07100 -0.02583
|
|
129 8D 0 -0.08532 -0.04988 -0.00381 -0.05906 -0.08457
|
|
130 8D+1 -0.45004 0.38516 0.10521 -0.10726 0.03741
|
|
131 8D-1 -0.13194 0.05583 -0.01917 -0.12839 -0.14404
|
|
132 8D+2 0.24954 -0.33455 -0.14544 0.00504 -0.10899
|
|
133 8D-2 0.18250 -0.05064 0.04296 0.22331 0.24154
|
|
134 9D 0 0.07326 -0.02278 0.05732 -0.10128 -0.12648
|
|
135 9D+1 0.01284 0.04144 -0.10919 -0.08209 -0.09960
|
|
136 9D-1 -0.05754 -0.05456 -0.00043 -0.02238 -0.09474
|
|
137 9D+2 0.16616 -0.00713 0.16461 -0.08815 -0.12426
|
|
138 9D-2 0.09135 0.10092 -0.10413 0.11152 -0.00059
|
|
116 117 118 119 120
|
|
V V V V V
|
|
Eigenvalues -- 6.64893 6.74039 6.93014 6.94954 7.08029
|
|
1 1 O 1S 0.00146 0.01053 0.03705 0.05801 0.00838
|
|
2 2S -0.00380 0.03300 0.17264 0.15822 0.03139
|
|
3 3S 0.01739 -0.04338 -0.04251 -0.05557 -0.04984
|
|
4 4S -1.02098 1.85307 1.28243 0.03265 1.77279
|
|
5 5S -0.18830 0.50505 0.70313 -0.10910 0.71487
|
|
6 6PX 0.08622 -0.04718 -0.04281 0.15439 -0.06564
|
|
7 6PY 0.03213 -0.00686 -0.14606 0.01671 -0.08392
|
|
8 6PZ 0.04133 -0.05328 0.03010 0.06161 -0.11129
|
|
9 7PX -0.27832 0.24850 0.28927 -0.38706 0.25405
|
|
10 7PY -0.05643 0.03058 0.30418 -0.05927 0.16673
|
|
11 7PZ -0.12730 0.22740 0.03855 -0.14648 0.33484
|
|
12 8PX -0.80168 0.85783 0.46352 1.44824 0.34097
|
|
13 8PY 0.16071 -0.36130 -0.39284 0.24591 -1.05546
|
|
14 8PZ -0.22892 0.83927 0.92756 0.02286 -0.92538
|
|
15 9PX 0.08313 0.05594 0.01471 0.11138 0.04225
|
|
16 9PY 0.10251 -0.10055 -0.13602 0.05483 -0.18369
|
|
17 9PZ -0.00939 -0.03338 0.03163 -0.01343 -0.17150
|
|
18 10D 0 -0.00791 0.02891 0.21558 0.00213 0.06518
|
|
19 10D+1 -0.02095 -0.02749 -0.13208 -0.07270 -0.13767
|
|
20 10D-1 0.11931 0.00040 0.10319 0.18508 -0.03852
|
|
21 10D+2 0.03123 0.03582 0.14181 0.07199 0.15601
|
|
22 10D-2 -0.00593 -0.07656 0.21932 0.08866 -0.06798
|
|
23 11D 0 0.02672 0.01184 -0.21405 0.02241 0.04926
|
|
24 11D+1 -0.09753 0.14530 0.12092 -0.15761 0.30041
|
|
25 11D-1 -0.07830 0.00615 0.06577 -0.10976 0.27834
|
|
26 11D+2 -0.12504 0.06635 -0.10416 -0.22404 -0.11415
|
|
27 11D-2 -0.03233 0.10998 0.04357 -0.14761 0.14914
|
|
28 12D 0 0.10255 0.06530 -0.06105 0.02420 -0.27431
|
|
29 12D+1 -0.07969 0.33115 0.10002 0.21067 -0.09545
|
|
30 12D-1 -0.00779 -0.32646 -0.42052 0.11214 0.55313
|
|
31 12D+2 -0.22359 0.06396 0.14965 0.29061 -0.07014
|
|
32 12D-2 0.26865 -0.16899 0.08866 -0.85448 -0.11804
|
|
33 13F 0 -0.19352 0.17970 0.37733 0.35029 -0.41971
|
|
34 13F+1 -0.21173 -0.25886 -0.21160 0.16454 0.47931
|
|
35 13F-1 0.51967 0.44264 -0.43092 0.02622 -0.10574
|
|
36 13F+2 0.06611 -0.12833 -0.01294 -0.52657 -0.44203
|
|
37 13F-2 0.23748 0.54167 0.30556 0.21764 0.31722
|
|
38 13F+3 0.07870 0.13037 -0.34133 0.48959 -0.20024
|
|
39 13F-3 -0.57391 -0.38846 0.15917 0.02110 -0.04683
|
|
40 14F 0 0.18977 -0.15044 -0.28772 -0.10700 0.35446
|
|
41 14F+1 0.14258 0.17739 0.08900 -0.17744 -0.18521
|
|
42 14F-1 -0.26725 -0.34935 0.31796 -0.03774 0.10697
|
|
43 14F+2 -0.08357 0.09763 -0.07946 0.22345 0.44112
|
|
44 14F-2 -0.19066 -0.32605 -0.03189 -0.16540 -0.10294
|
|
45 14F+3 -0.07950 -0.11355 0.22521 -0.55587 0.08022
|
|
46 14F-3 0.32658 0.26153 -0.01080 -0.05053 0.08440
|
|
47 2 O 1S 0.00146 -0.01053 -0.03705 0.05801 -0.00838
|
|
48 2S -0.00380 -0.03300 -0.17264 0.15822 -0.03139
|
|
49 3S 0.01739 0.04338 0.04251 -0.05557 0.04984
|
|
50 4S -1.02098 -1.85307 -1.28243 0.03265 -1.77279
|
|
51 5S -0.18830 -0.50505 -0.70313 -0.10910 -0.71487
|
|
52 6PX -0.08622 -0.04718 -0.04281 -0.15439 -0.06564
|
|
53 6PY -0.03213 -0.00686 -0.14606 -0.01671 -0.08392
|
|
54 6PZ 0.04133 0.05328 -0.03010 0.06161 0.11129
|
|
55 7PX 0.27832 0.24850 0.28927 0.38706 0.25405
|
|
56 7PY 0.05643 0.03058 0.30418 0.05927 0.16673
|
|
57 7PZ -0.12730 -0.22740 -0.03855 -0.14648 -0.33484
|
|
58 8PX 0.80168 0.85783 0.46352 -1.44824 0.34097
|
|
59 8PY -0.16071 -0.36130 -0.39284 -0.24591 -1.05546
|
|
60 8PZ -0.22892 -0.83927 -0.92756 0.02286 0.92538
|
|
61 9PX -0.08313 0.05594 0.01471 -0.11138 0.04225
|
|
62 9PY -0.10251 -0.10055 -0.13602 -0.05483 -0.18369
|
|
63 9PZ -0.00939 0.03338 -0.03163 -0.01343 0.17150
|
|
64 10D 0 -0.00791 -0.02891 -0.21558 0.00213 -0.06518
|
|
65 10D+1 0.02095 -0.02749 -0.13208 0.07270 -0.13767
|
|
66 10D-1 -0.11931 0.00040 0.10319 -0.18508 -0.03852
|
|
67 10D+2 0.03123 -0.03582 -0.14181 0.07199 -0.15601
|
|
68 10D-2 -0.00593 0.07656 -0.21932 0.08866 0.06798
|
|
69 11D 0 0.02672 -0.01184 0.21405 0.02241 -0.04926
|
|
70 11D+1 0.09753 0.14530 0.12092 0.15761 0.30041
|
|
71 11D-1 0.07830 0.00615 0.06577 0.10976 0.27834
|
|
72 11D+2 -0.12504 -0.06635 0.10416 -0.22404 0.11415
|
|
73 11D-2 -0.03233 -0.10998 -0.04357 -0.14761 -0.14914
|
|
74 12D 0 0.10255 -0.06530 0.06105 0.02420 0.27431
|
|
75 12D+1 0.07969 0.33115 0.10002 -0.21067 -0.09545
|
|
76 12D-1 0.00779 -0.32646 -0.42052 -0.11214 0.55313
|
|
77 12D+2 -0.22359 -0.06396 -0.14965 0.29061 0.07014
|
|
78 12D-2 0.26865 0.16899 -0.08866 -0.85448 0.11804
|
|
79 13F 0 -0.19352 -0.17970 -0.37733 0.35029 0.41971
|
|
80 13F+1 0.21173 -0.25886 -0.21160 -0.16454 0.47931
|
|
81 13F-1 -0.51967 0.44264 -0.43092 -0.02622 -0.10574
|
|
82 13F+2 0.06611 0.12833 0.01294 -0.52657 0.44203
|
|
83 13F-2 0.23748 -0.54167 -0.30556 0.21764 -0.31722
|
|
84 13F+3 -0.07870 0.13037 -0.34133 -0.48959 -0.20024
|
|
85 13F-3 0.57391 -0.38846 0.15917 -0.02110 -0.04683
|
|
86 14F 0 0.18977 0.15044 0.28772 -0.10700 -0.35446
|
|
87 14F+1 -0.14258 0.17739 0.08900 0.17744 -0.18521
|
|
88 14F-1 0.26725 -0.34935 0.31796 0.03774 0.10697
|
|
89 14F+2 -0.08357 -0.09763 0.07946 0.22345 -0.44112
|
|
90 14F-2 -0.19066 0.32605 0.03189 -0.16540 0.10294
|
|
91 14F+3 0.07950 -0.11355 0.22521 0.55587 0.08022
|
|
92 14F-3 -0.32658 0.26153 -0.01080 0.05053 0.08440
|
|
93 3 H 1S 0.05113 0.07356 0.02746 0.32240 -0.14829
|
|
94 2S 1.10536 -1.82743 -1.17633 -0.33176 -0.61457
|
|
95 3S 0.27589 -0.55038 -0.27780 0.15995 -0.19237
|
|
96 4S 0.01648 -0.03262 -0.00463 0.00888 -0.00302
|
|
97 5PX -0.12466 0.08314 -0.00444 -0.18065 0.25624
|
|
98 5PY 0.05731 -0.09857 -0.23996 -0.08705 -0.13156
|
|
99 5PZ -0.03674 0.03787 0.06761 -0.20196 -0.08212
|
|
100 6PX -0.10017 0.48571 0.39914 -0.03955 0.17001
|
|
101 6PY -0.34861 0.55382 0.10432 -0.08077 0.24295
|
|
102 6PZ -0.36042 0.27269 0.24471 0.10899 0.35773
|
|
103 7PX -0.02731 0.09650 0.05775 -0.08141 -0.03796
|
|
104 7PY -0.21605 0.25300 0.09135 -0.05416 0.14953
|
|
105 7PZ -0.06248 0.05724 0.05206 -0.01932 0.18068
|
|
106 8D 0 0.02038 0.03971 -0.06713 -0.01441 0.17185
|
|
107 8D+1 0.06166 -0.07914 -0.15626 0.00670 -0.00483
|
|
108 8D-1 -0.01159 -0.02070 0.15716 0.09399 0.09860
|
|
109 8D+2 -0.03270 -0.02606 -0.18174 -0.08224 -0.15752
|
|
110 8D-2 0.01692 -0.00814 0.25513 0.12295 0.07452
|
|
111 9D 0 -0.01777 0.02323 -0.00592 -0.03346 -0.08068
|
|
112 9D+1 -0.00032 -0.04731 -0.02257 -0.05052 -0.04728
|
|
113 9D-1 0.24537 0.06705 -0.07725 -0.02692 -0.10895
|
|
114 9D+2 -0.06039 0.09379 -0.05932 -0.05257 0.03058
|
|
115 9D-2 -0.04668 -0.15449 -0.11887 0.03371 -0.08758
|
|
116 4 H 1S 0.05113 -0.07356 -0.02746 0.32240 0.14829
|
|
117 2S 1.10536 1.82743 1.17633 -0.33176 0.61457
|
|
118 3S 0.27589 0.55038 0.27780 0.15995 0.19237
|
|
119 4S 0.01648 0.03262 0.00463 0.00888 0.00302
|
|
120 5PX 0.12466 0.08314 -0.00444 0.18065 0.25624
|
|
121 5PY -0.05731 -0.09857 -0.23996 0.08705 -0.13156
|
|
122 5PZ -0.03674 -0.03787 -0.06761 -0.20196 0.08212
|
|
123 6PX 0.10017 0.48571 0.39914 0.03955 0.17001
|
|
124 6PY 0.34861 0.55382 0.10432 0.08077 0.24295
|
|
125 6PZ -0.36042 -0.27269 -0.24471 0.10899 -0.35773
|
|
126 7PX 0.02731 0.09650 0.05775 0.08141 -0.03796
|
|
127 7PY 0.21605 0.25300 0.09135 0.05416 0.14953
|
|
128 7PZ -0.06248 -0.05724 -0.05206 -0.01932 -0.18068
|
|
129 8D 0 0.02038 -0.03971 0.06713 -0.01441 -0.17185
|
|
130 8D+1 -0.06166 -0.07914 -0.15626 -0.00670 -0.00483
|
|
131 8D-1 0.01159 -0.02070 0.15716 -0.09399 0.09860
|
|
132 8D+2 -0.03270 0.02606 0.18174 -0.08224 0.15752
|
|
133 8D-2 0.01692 0.00814 -0.25513 0.12295 -0.07452
|
|
134 9D 0 -0.01777 -0.02323 0.00592 -0.03346 0.08068
|
|
135 9D+1 0.00032 -0.04731 -0.02257 0.05052 -0.04728
|
|
136 9D-1 -0.24537 0.06705 -0.07725 0.02692 -0.10895
|
|
137 9D+2 -0.06039 -0.09379 0.05932 -0.05257 -0.03058
|
|
138 9D-2 -0.04668 0.15449 0.11887 0.03371 0.08758
|
|
121 122 123 124 125
|
|
V V V V V
|
|
Eigenvalues -- 7.17586 7.19328 7.22017 7.23620 7.24995
|
|
1 1 O 1S 0.02464 0.01051 0.00236 -0.07557 -0.02899
|
|
2 2S 0.03165 0.03359 0.00969 -0.16540 -0.07500
|
|
3 3S -0.05364 -0.00766 -0.03343 0.11793 0.02941
|
|
4 4S 0.25401 0.18172 1.25636 0.18638 0.31888
|
|
5 5S 0.00022 0.16110 0.51205 -0.01685 -0.08166
|
|
6 6PX -0.03832 0.06772 -0.11514 0.03454 -0.04334
|
|
7 6PY 0.00533 0.03852 -0.02952 -0.08881 -0.02656
|
|
8 6PZ 0.06949 -0.05915 0.03748 -0.04645 -0.04600
|
|
9 7PX 0.05782 -0.18498 0.38776 -0.07974 0.13180
|
|
10 7PY -0.01737 -0.10656 0.05747 0.22363 0.08143
|
|
11 7PZ -0.22960 0.16911 -0.08536 0.15246 0.15153
|
|
12 8PX 0.82550 0.42792 -0.02702 0.25160 0.44780
|
|
13 8PY 0.38237 0.69955 -0.38953 -0.05974 -0.37956
|
|
14 8PZ -0.05006 -0.05492 0.10633 0.23864 -0.47822
|
|
15 9PX -0.03808 0.12779 -0.06249 0.03195 -0.04972
|
|
16 9PY 0.03725 0.05505 -0.10585 -0.12773 -0.01109
|
|
17 9PZ 0.07281 0.00599 0.07251 0.04579 -0.06472
|
|
18 10D 0 0.53397 -0.08217 0.04231 -0.29823 0.46498
|
|
19 10D+1 0.19718 0.12269 -0.02751 0.22242 0.12539
|
|
20 10D-1 -0.36664 -0.54976 -0.10990 -0.29353 0.29948
|
|
21 10D+2 -0.28375 0.04570 0.10094 -0.08015 -0.29726
|
|
22 10D-2 0.17181 -0.00770 -0.11584 0.09643 0.01357
|
|
23 11D 0 -0.61241 0.25806 -0.30717 0.24464 -0.30242
|
|
24 11D+1 -0.31305 -0.05155 0.02749 -0.06037 0.06708
|
|
25 11D-1 0.23229 0.40201 0.18150 0.35250 -0.17878
|
|
26 11D+2 0.28114 -0.18541 0.12030 0.01411 0.27889
|
|
27 11D-2 -0.15065 -0.13375 0.18112 0.25570 0.05333
|
|
28 12D 0 0.17629 -0.07208 0.19744 0.02345 -0.21637
|
|
29 12D+1 0.17526 -0.00043 0.16358 0.36184 -0.06667
|
|
30 12D-1 -0.02948 -0.02289 0.39075 -0.10088 -0.10897
|
|
31 12D+2 0.08118 0.10072 -0.21271 0.12192 0.11846
|
|
32 12D-2 -0.18771 0.09209 -0.07018 -0.06654 -0.01581
|
|
33 13F 0 -0.08869 0.13638 -0.47237 -0.12121 0.07216
|
|
34 13F+1 -0.35826 0.53396 -0.64547 -0.02262 0.49800
|
|
35 13F-1 -0.04324 0.20078 -0.25327 0.02874 0.10986
|
|
36 13F+2 -0.11890 -0.04178 -0.20888 -0.16621 0.08426
|
|
37 13F-2 -0.02995 -0.23920 -0.01408 0.67585 0.24366
|
|
38 13F+3 0.27148 0.02605 0.24062 -0.21226 -0.28564
|
|
39 13F-3 0.01466 -0.29171 0.10742 0.22710 -0.01395
|
|
40 14F 0 0.00011 -0.02961 0.28839 0.07822 -0.08410
|
|
41 14F+1 -0.03010 -0.20857 0.22762 0.10620 -0.30797
|
|
42 14F-1 -0.04328 -0.09041 0.16791 0.02018 -0.07720
|
|
43 14F+2 0.04345 -0.02958 0.24441 0.12574 0.01780
|
|
44 14F-2 0.05799 0.21418 0.02453 -0.30766 -0.20333
|
|
45 14F+3 -0.25959 -0.21101 -0.08266 0.13215 0.28211
|
|
46 14F-3 0.06660 0.13091 -0.01626 -0.02743 0.04371
|
|
47 2 O 1S 0.02464 0.01051 -0.00236 -0.07557 -0.02899
|
|
48 2S 0.03165 0.03359 -0.00969 -0.16540 -0.07500
|
|
49 3S -0.05364 -0.00766 0.03343 0.11793 0.02941
|
|
50 4S 0.25401 0.18172 -1.25636 0.18638 0.31888
|
|
51 5S 0.00022 0.16110 -0.51205 -0.01685 -0.08166
|
|
52 6PX 0.03832 -0.06772 -0.11514 -0.03454 0.04334
|
|
53 6PY -0.00533 -0.03852 -0.02952 0.08881 0.02656
|
|
54 6PZ 0.06949 -0.05915 -0.03748 -0.04645 -0.04600
|
|
55 7PX -0.05782 0.18498 0.38776 0.07974 -0.13180
|
|
56 7PY 0.01737 0.10656 0.05747 -0.22363 -0.08143
|
|
57 7PZ -0.22960 0.16911 0.08536 0.15246 0.15153
|
|
58 8PX -0.82550 -0.42792 -0.02702 -0.25160 -0.44780
|
|
59 8PY -0.38237 -0.69955 -0.38953 0.05974 0.37956
|
|
60 8PZ -0.05006 -0.05492 -0.10633 0.23864 -0.47822
|
|
61 9PX 0.03808 -0.12779 -0.06249 -0.03195 0.04972
|
|
62 9PY -0.03725 -0.05505 -0.10585 0.12773 0.01109
|
|
63 9PZ 0.07281 0.00599 -0.07251 0.04579 -0.06472
|
|
64 10D 0 0.53397 -0.08217 -0.04231 -0.29823 0.46498
|
|
65 10D+1 -0.19718 -0.12269 -0.02751 -0.22242 -0.12539
|
|
66 10D-1 0.36664 0.54976 -0.10990 0.29353 -0.29948
|
|
67 10D+2 -0.28375 0.04570 -0.10094 -0.08015 -0.29726
|
|
68 10D-2 0.17181 -0.00770 0.11584 0.09643 0.01357
|
|
69 11D 0 -0.61241 0.25806 0.30717 0.24464 -0.30242
|
|
70 11D+1 0.31305 0.05155 0.02749 0.06037 -0.06708
|
|
71 11D-1 -0.23229 -0.40201 0.18150 -0.35250 0.17878
|
|
72 11D+2 0.28114 -0.18541 -0.12030 0.01411 0.27889
|
|
73 11D-2 -0.15065 -0.13375 -0.18112 0.25570 0.05333
|
|
74 12D 0 0.17629 -0.07208 -0.19744 0.02345 -0.21637
|
|
75 12D+1 -0.17526 0.00043 0.16358 -0.36184 0.06667
|
|
76 12D-1 0.02948 0.02289 0.39075 0.10088 0.10897
|
|
77 12D+2 0.08118 0.10072 0.21271 0.12192 0.11846
|
|
78 12D-2 -0.18771 0.09209 0.07018 -0.06654 -0.01581
|
|
79 13F 0 -0.08869 0.13638 0.47237 -0.12121 0.07216
|
|
80 13F+1 0.35826 -0.53396 -0.64547 0.02262 -0.49800
|
|
81 13F-1 0.04324 -0.20078 -0.25327 -0.02874 -0.10986
|
|
82 13F+2 -0.11890 -0.04178 0.20888 -0.16621 0.08426
|
|
83 13F-2 -0.02995 -0.23920 0.01408 0.67585 0.24366
|
|
84 13F+3 -0.27148 -0.02605 0.24062 0.21226 0.28564
|
|
85 13F-3 -0.01466 0.29171 0.10742 -0.22710 0.01395
|
|
86 14F 0 0.00011 -0.02961 -0.28839 0.07822 -0.08410
|
|
87 14F+1 0.03010 0.20857 0.22762 -0.10620 0.30797
|
|
88 14F-1 0.04328 0.09041 0.16791 -0.02018 0.07720
|
|
89 14F+2 0.04345 -0.02958 -0.24441 0.12574 0.01780
|
|
90 14F-2 0.05799 0.21418 -0.02453 -0.30766 -0.20333
|
|
91 14F+3 0.25959 0.21101 -0.08266 -0.13215 -0.28211
|
|
92 14F-3 -0.06660 -0.13091 -0.01626 0.02743 -0.04371
|
|
93 3 H 1S 0.06384 0.11629 -0.08224 -0.15893 -0.13184
|
|
94 2S -0.36723 -0.25422 -0.67991 -0.38344 -0.32554
|
|
95 3S 0.00226 -0.21183 -0.18966 0.07766 0.11227
|
|
96 4S 0.00123 -0.00455 0.01734 0.02287 -0.00111
|
|
97 5PX -0.16764 0.04975 -0.12020 0.22310 0.24351
|
|
98 5PY 0.00812 0.14790 -0.01674 -0.21405 -0.05037
|
|
99 5PZ 0.12847 -0.25296 0.37802 0.08872 -0.08997
|
|
100 6PX -0.11009 0.11291 0.44402 -0.04194 -0.37144
|
|
101 6PY -0.27375 -0.54529 0.03700 0.01856 0.38148
|
|
102 6PZ 0.26419 0.07462 -0.14200 -0.22161 0.60602
|
|
103 7PX 0.02873 -0.02298 0.23514 -0.10603 -0.13334
|
|
104 7PY -0.09578 -0.22622 0.01623 0.12775 0.09947
|
|
105 7PZ -0.07587 0.09298 -0.20964 -0.11129 0.20744
|
|
106 8D 0 -0.21947 0.27798 -0.32971 -0.01218 0.17126
|
|
107 8D+1 -0.09022 0.13826 -0.21119 -0.04348 0.05666
|
|
108 8D-1 -0.03136 -0.02957 -0.05515 0.19140 0.06537
|
|
109 8D+2 0.14014 -0.12931 0.15415 -0.21645 -0.10455
|
|
110 8D-2 0.10622 -0.10380 0.06482 0.30500 -0.02411
|
|
111 9D 0 -0.14577 -0.08611 0.18436 0.00476 -0.28249
|
|
112 9D+1 -0.03387 -0.03872 0.08022 0.14877 -0.10853
|
|
113 9D-1 0.07456 0.21064 0.03049 -0.02388 -0.12443
|
|
114 9D+2 -0.02459 -0.07202 -0.14777 0.03565 0.20991
|
|
115 9D-2 0.07164 0.21441 -0.00173 -0.07741 -0.10936
|
|
116 4 H 1S 0.06384 0.11629 0.08224 -0.15893 -0.13184
|
|
117 2S -0.36723 -0.25422 0.67991 -0.38344 -0.32554
|
|
118 3S 0.00226 -0.21183 0.18966 0.07766 0.11227
|
|
119 4S 0.00123 -0.00455 -0.01734 0.02287 -0.00111
|
|
120 5PX 0.16764 -0.04975 -0.12020 -0.22310 -0.24351
|
|
121 5PY -0.00812 -0.14790 -0.01674 0.21405 0.05037
|
|
122 5PZ 0.12847 -0.25296 -0.37802 0.08872 -0.08997
|
|
123 6PX 0.11009 -0.11291 0.44402 0.04194 0.37144
|
|
124 6PY 0.27375 0.54529 0.03700 -0.01856 -0.38148
|
|
125 6PZ 0.26419 0.07462 0.14200 -0.22161 0.60602
|
|
126 7PX -0.02873 0.02298 0.23514 0.10603 0.13334
|
|
127 7PY 0.09578 0.22622 0.01623 -0.12775 -0.09947
|
|
128 7PZ -0.07587 0.09298 0.20964 -0.11129 0.20744
|
|
129 8D 0 -0.21947 0.27798 0.32971 -0.01218 0.17126
|
|
130 8D+1 0.09022 -0.13826 -0.21119 0.04348 -0.05666
|
|
131 8D-1 0.03136 0.02957 -0.05515 -0.19140 -0.06537
|
|
132 8D+2 0.14014 -0.12931 -0.15415 -0.21645 -0.10455
|
|
133 8D-2 0.10622 -0.10380 -0.06482 0.30500 -0.02411
|
|
134 9D 0 -0.14577 -0.08611 -0.18436 0.00476 -0.28249
|
|
135 9D+1 0.03387 0.03872 0.08022 -0.14877 0.10853
|
|
136 9D-1 -0.07456 -0.21064 0.03049 0.02388 0.12443
|
|
137 9D+2 -0.02459 -0.07202 0.14777 0.03565 0.20991
|
|
138 9D-2 0.07164 0.21441 0.00173 -0.07741 -0.10936
|
|
126 127 128 129 130
|
|
V V V V V
|
|
Eigenvalues -- 7.26070 7.28451 7.34261 7.42301 7.55133
|
|
1 1 O 1S 0.02548 -0.01182 0.04496 0.16836 0.13255
|
|
2 2S -0.09712 0.05228 0.02849 0.30306 0.42466
|
|
3 3S -0.18907 0.07533 -0.19595 -0.32017 -0.07480
|
|
4 4S 2.17148 -0.94391 2.41438 -0.56032 -1.78440
|
|
5 5S 0.94003 -0.49609 1.05551 -0.17113 -0.22321
|
|
6 6PX -0.04950 -0.01902 -0.07285 0.03185 0.28437
|
|
7 6PY 0.16313 -0.15485 0.12956 -0.01919 0.05999
|
|
8 6PZ -0.11269 -0.03030 -0.02398 -0.01085 0.18337
|
|
9 7PX 0.03626 0.09927 0.19989 -0.33545 -0.79881
|
|
10 7PY -0.47518 0.40141 -0.46054 0.08956 -0.19980
|
|
11 7PZ 0.23980 0.09675 0.05778 -0.09887 -0.53668
|
|
12 8PX -0.18304 0.29352 0.45195 -0.26688 -1.88970
|
|
13 8PY -1.31241 1.73584 -0.55063 -0.12278 0.20508
|
|
14 8PZ 0.78279 0.99174 0.08992 -0.12384 -0.72702
|
|
15 9PX -0.07473 0.06562 0.02252 -0.14930 0.02404
|
|
16 9PY -0.18553 0.18098 -0.13186 -0.01772 0.06270
|
|
17 9PZ -0.03725 0.00604 0.00030 -0.00440 -0.02057
|
|
18 10D 0 -0.22425 -0.48193 0.60009 0.28217 0.01661
|
|
19 10D+1 -0.64143 0.09082 -0.02257 -0.56337 0.31839
|
|
20 10D-1 0.13781 0.24613 0.09854 -0.21714 0.03727
|
|
21 10D+2 0.37169 0.19137 0.15000 0.31383 -0.01965
|
|
22 10D-2 0.13778 -0.58111 -0.44984 0.15377 -0.37488
|
|
23 11D 0 0.17490 0.49202 -0.72480 -0.12198 -0.02514
|
|
24 11D+1 0.60782 0.01424 0.02934 0.27846 -0.92243
|
|
25 11D-1 -0.25125 -0.12204 -0.18061 0.19325 -0.08884
|
|
26 11D+2 -0.47755 -0.09492 -0.32267 -0.42591 -0.38722
|
|
27 11D-2 -0.19611 0.58062 0.36359 -0.12762 0.41894
|
|
28 12D 0 -0.04014 0.06908 -0.20646 0.20279 -0.00618
|
|
29 12D+1 -0.09708 0.24131 -0.04755 -0.19788 -0.22980
|
|
30 12D-1 -0.16387 -0.08941 0.04393 -0.13866 0.08550
|
|
31 12D+2 -0.36899 0.48453 -0.23790 0.12755 -0.15856
|
|
32 12D-2 0.00702 0.13484 0.19280 -0.06366 0.60237
|
|
33 13F 0 -0.03993 0.14569 0.07269 0.04477 0.25624
|
|
34 13F+1 0.03026 -0.05779 0.06446 -0.04716 -0.26672
|
|
35 13F-1 -0.01544 -0.06555 -0.13483 0.08096 0.00429
|
|
36 13F+2 0.24995 0.01079 0.14750 -0.18836 -0.40086
|
|
37 13F-2 -0.08256 0.02440 -0.23080 0.12807 -0.17134
|
|
38 13F+3 0.19060 -0.22899 0.02168 -0.38161 -0.47655
|
|
39 13F-3 -0.15915 0.07950 -0.33025 0.04448 -0.10411
|
|
40 14F 0 -0.03638 -0.20702 -0.18627 0.02655 0.04112
|
|
41 14F+1 0.14791 0.11686 -0.15639 0.06127 0.05652
|
|
42 14F-1 0.07678 -0.02464 0.19588 -0.02537 -0.06534
|
|
43 14F+2 -0.16988 -0.12256 -0.19369 0.03573 -0.10304
|
|
44 14F-2 0.01578 0.16332 0.18173 -0.11104 0.19529
|
|
45 14F+3 -0.14359 0.08589 -0.00996 0.06847 0.34913
|
|
46 14F-3 0.15825 0.05834 0.40650 -0.01374 -0.03150
|
|
47 2 O 1S -0.02548 0.01182 -0.04496 0.16836 0.13255
|
|
48 2S 0.09712 -0.05228 -0.02849 0.30306 0.42466
|
|
49 3S 0.18907 -0.07533 0.19595 -0.32017 -0.07480
|
|
50 4S -2.17148 0.94391 -2.41438 -0.56032 -1.78440
|
|
51 5S -0.94003 0.49609 -1.05551 -0.17113 -0.22321
|
|
52 6PX -0.04950 -0.01902 -0.07285 -0.03185 -0.28437
|
|
53 6PY 0.16313 -0.15485 0.12956 0.01919 -0.05999
|
|
54 6PZ 0.11269 0.03030 0.02398 -0.01085 0.18337
|
|
55 7PX 0.03626 0.09927 0.19989 0.33545 0.79881
|
|
56 7PY -0.47518 0.40141 -0.46054 -0.08956 0.19980
|
|
57 7PZ -0.23980 -0.09675 -0.05778 -0.09887 -0.53668
|
|
58 8PX -0.18304 0.29352 0.45195 0.26688 1.88970
|
|
59 8PY -1.31241 1.73584 -0.55063 0.12278 -0.20508
|
|
60 8PZ -0.78279 -0.99174 -0.08992 -0.12384 -0.72702
|
|
61 9PX -0.07473 0.06562 0.02252 0.14930 -0.02404
|
|
62 9PY -0.18553 0.18098 -0.13186 0.01772 -0.06270
|
|
63 9PZ 0.03725 -0.00604 -0.00030 -0.00440 -0.02057
|
|
64 10D 0 0.22425 0.48193 -0.60009 0.28217 0.01661
|
|
65 10D+1 -0.64143 0.09082 -0.02257 0.56337 -0.31839
|
|
66 10D-1 0.13781 0.24613 0.09854 0.21714 -0.03727
|
|
67 10D+2 -0.37169 -0.19137 -0.15000 0.31383 -0.01965
|
|
68 10D-2 -0.13778 0.58111 0.44984 0.15377 -0.37488
|
|
69 11D 0 -0.17490 -0.49202 0.72480 -0.12198 -0.02514
|
|
70 11D+1 0.60782 0.01424 0.02934 -0.27846 0.92243
|
|
71 11D-1 -0.25125 -0.12204 -0.18061 -0.19325 0.08884
|
|
72 11D+2 0.47755 0.09492 0.32267 -0.42591 -0.38722
|
|
73 11D-2 0.19611 -0.58062 -0.36359 -0.12762 0.41894
|
|
74 12D 0 0.04014 -0.06908 0.20646 0.20279 -0.00618
|
|
75 12D+1 -0.09708 0.24131 -0.04755 0.19788 0.22980
|
|
76 12D-1 -0.16387 -0.08941 0.04393 0.13866 -0.08550
|
|
77 12D+2 0.36899 -0.48453 0.23790 0.12755 -0.15856
|
|
78 12D-2 -0.00702 -0.13484 -0.19280 -0.06366 0.60237
|
|
79 13F 0 0.03993 -0.14569 -0.07269 0.04477 0.25624
|
|
80 13F+1 0.03026 -0.05779 0.06446 0.04716 0.26672
|
|
81 13F-1 -0.01544 -0.06555 -0.13483 -0.08096 -0.00429
|
|
82 13F+2 -0.24995 -0.01079 -0.14750 -0.18836 -0.40086
|
|
83 13F-2 0.08256 -0.02440 0.23080 0.12807 -0.17134
|
|
84 13F+3 0.19060 -0.22899 0.02168 0.38161 0.47655
|
|
85 13F-3 -0.15915 0.07950 -0.33025 -0.04448 0.10411
|
|
86 14F 0 0.03638 0.20702 0.18627 0.02655 0.04112
|
|
87 14F+1 0.14791 0.11686 -0.15639 -0.06127 -0.05652
|
|
88 14F-1 0.07678 -0.02464 0.19588 0.02537 0.06534
|
|
89 14F+2 0.16988 0.12256 0.19369 0.03573 -0.10304
|
|
90 14F-2 -0.01578 -0.16332 -0.18173 -0.11104 0.19529
|
|
91 14F+3 -0.14359 0.08589 -0.00996 -0.06847 -0.34913
|
|
92 14F-3 0.15825 0.05834 0.40650 0.01374 0.03150
|
|
93 3 H 1S -0.11464 -0.03841 -0.00131 0.08700 0.71491
|
|
94 2S -0.16571 -1.01441 -0.74660 0.69323 1.90391
|
|
95 3S -0.10284 -0.10175 -0.23154 0.16968 0.18234
|
|
96 4S 0.02089 -0.02945 0.02174 0.00008 0.01987
|
|
97 5PX 0.02002 0.09662 -0.04340 -0.18614 -0.61420
|
|
98 5PY 0.11681 -0.03928 0.14461 -0.12257 -0.25715
|
|
99 5PZ -0.00960 0.03532 -0.01636 -0.20891 -0.38158
|
|
100 6PX 0.39661 0.26949 0.09798 -0.03909 -0.17549
|
|
101 6PY 0.13439 -0.56417 -0.57672 -0.02716 -0.39392
|
|
102 6PZ -0.37620 -0.12586 0.58287 -0.19580 0.02735
|
|
103 7PX 0.20220 -0.01233 -0.01574 0.02561 -0.02626
|
|
104 7PY -0.03930 -0.15457 -0.25904 0.13239 -0.10082
|
|
105 7PZ -0.04844 -0.05298 0.17667 -0.04016 0.02078
|
|
106 8D 0 0.12208 -0.00373 -0.01169 0.08369 -0.08170
|
|
107 8D+1 0.10258 -0.04726 -0.02298 0.12419 0.01255
|
|
108 8D-1 -0.05591 0.17796 -0.04578 0.13248 0.06796
|
|
109 8D+2 0.13723 -0.15355 0.08017 0.03500 -0.04591
|
|
110 8D-2 -0.15037 0.12818 -0.07000 0.19125 0.11274
|
|
111 9D 0 0.17713 0.04127 -0.22455 0.00321 0.01276
|
|
112 9D+1 0.05694 0.09728 -0.14869 -0.03947 -0.21384
|
|
113 9D-1 0.02646 0.15758 0.09779 0.00581 -0.02034
|
|
114 9D+2 -0.17449 -0.10998 -0.04238 -0.13842 -0.03018
|
|
115 9D-2 -0.06528 0.18173 0.30955 -0.08399 0.04254
|
|
116 4 H 1S 0.11464 0.03841 0.00131 0.08700 0.71491
|
|
117 2S 0.16571 1.01441 0.74660 0.69323 1.90391
|
|
118 3S 0.10284 0.10175 0.23154 0.16968 0.18234
|
|
119 4S -0.02089 0.02945 -0.02174 0.00008 0.01987
|
|
120 5PX 0.02002 0.09662 -0.04340 0.18614 0.61420
|
|
121 5PY 0.11681 -0.03928 0.14461 0.12257 0.25715
|
|
122 5PZ 0.00960 -0.03532 0.01636 -0.20891 -0.38158
|
|
123 6PX 0.39661 0.26949 0.09798 0.03909 0.17549
|
|
124 6PY 0.13439 -0.56417 -0.57672 0.02716 0.39392
|
|
125 6PZ 0.37620 0.12586 -0.58287 -0.19580 0.02735
|
|
126 7PX 0.20220 -0.01233 -0.01574 -0.02561 0.02626
|
|
127 7PY -0.03930 -0.15457 -0.25904 -0.13239 0.10082
|
|
128 7PZ 0.04844 0.05298 -0.17667 -0.04016 0.02078
|
|
129 8D 0 -0.12208 0.00373 0.01169 0.08369 -0.08170
|
|
130 8D+1 0.10258 -0.04726 -0.02298 -0.12419 -0.01255
|
|
131 8D-1 -0.05591 0.17796 -0.04578 -0.13248 -0.06796
|
|
132 8D+2 -0.13723 0.15355 -0.08017 0.03500 -0.04591
|
|
133 8D-2 0.15037 -0.12818 0.07000 0.19125 0.11274
|
|
134 9D 0 -0.17713 -0.04127 0.22455 0.00321 0.01276
|
|
135 9D+1 0.05694 0.09728 -0.14869 0.03947 0.21384
|
|
136 9D-1 0.02646 0.15758 0.09779 -0.00581 0.02034
|
|
137 9D+2 0.17449 0.10998 0.04238 -0.13842 -0.03018
|
|
138 9D-2 0.06528 -0.18173 -0.30955 -0.08399 0.04254
|
|
131 132 133 134 135
|
|
V V V V V
|
|
Eigenvalues -- 7.58444 7.82775 8.01719 8.15772 8.46442
|
|
1 1 O 1S 0.02528 -0.09692 -0.00023 -0.18618 -0.04419
|
|
2 2S 0.22877 -0.31934 -0.16244 -0.30268 -0.58401
|
|
3 3S 0.08531 -0.01603 -0.15826 0.31157 -0.38742
|
|
4 4S -0.35473 5.12406 2.43830 6.28916 6.03586
|
|
5 5S -0.07931 1.72659 0.42780 2.19377 1.57765
|
|
6 6PX 0.19107 -0.35435 -0.05470 -0.09949 0.03995
|
|
7 6PY 0.05767 -0.16599 -0.10841 -0.00465 0.62791
|
|
8 6PZ 0.15644 -0.12898 -0.15418 -0.14926 0.05084
|
|
9 7PX -0.42564 1.27043 0.31162 1.02506 -0.12900
|
|
10 7PY -0.28460 0.50348 0.48314 0.12624 -1.53710
|
|
11 7PZ -0.28922 0.64975 0.44983 0.89264 -0.15016
|
|
12 8PX -1.09694 1.51794 0.73482 0.54645 -0.82001
|
|
13 8PY -0.51956 -0.94277 0.58489 -3.83734 -4.88019
|
|
14 8PZ -1.09521 1.20300 0.59153 0.82959 -0.24289
|
|
15 9PX -0.08315 0.03115 0.12372 -0.03606 -0.16711
|
|
16 9PY -0.00663 -0.29971 0.10042 -0.62916 -0.54609
|
|
17 9PZ 0.05787 0.09070 0.00884 -0.06595 -0.07689
|
|
18 10D 0 -0.17056 0.00096 0.17417 0.00507 0.24274
|
|
19 10D+1 0.20349 -0.01853 -0.15407 0.50602 0.06806
|
|
20 10D-1 -0.51713 -0.57723 -0.15363 0.38804 -0.04406
|
|
21 10D+2 0.44517 0.03263 0.05140 0.37533 0.52135
|
|
22 10D-2 0.10066 -0.14722 -0.82991 0.28074 -0.06137
|
|
23 11D 0 0.18198 -0.00163 -0.24811 -0.08688 -0.90685
|
|
24 11D+1 -0.44668 0.79328 0.43976 0.09231 -0.22163
|
|
25 11D-1 0.61000 1.03289 0.31327 -0.57851 0.15311
|
|
26 11D+2 -0.85845 0.49297 0.19920 0.06072 -1.84752
|
|
27 11D-2 -0.14368 0.43171 1.54793 -0.17766 0.20538
|
|
28 12D 0 -0.16457 -0.23222 -0.01624 -0.49813 -0.55040
|
|
29 12D+1 -0.28827 0.45524 0.25959 0.19744 -0.20883
|
|
30 12D-1 0.33508 -0.10241 0.19184 -0.40681 -0.16796
|
|
31 12D+2 -0.51003 -0.01310 0.19380 -0.74809 -1.07726
|
|
32 12D-2 0.26559 0.10729 0.28580 -0.34287 0.01819
|
|
33 13F 0 0.18520 -0.08988 -0.17273 -0.20872 0.03010
|
|
34 13F+1 -0.00029 0.12570 0.05828 0.13090 -0.03071
|
|
35 13F-1 -0.10517 -0.04220 0.00879 -0.10680 0.43953
|
|
36 13F+2 -0.21443 0.54684 0.03361 0.32563 -0.06340
|
|
37 13F-2 -0.25025 0.28922 0.19970 0.16410 0.06396
|
|
38 13F+3 -0.08870 0.05680 0.21546 0.31537 -0.11040
|
|
39 13F-3 -0.35331 0.15733 0.11363 -0.07507 0.64069
|
|
40 14F 0 0.22955 0.07704 -0.00381 -0.01278 0.00327
|
|
41 14F+1 -0.00219 0.08804 0.10388 -0.07228 -0.03054
|
|
42 14F-1 0.12763 0.11302 0.08676 0.06904 0.17592
|
|
43 14F+2 0.08563 0.25468 0.11774 -0.36887 -0.12461
|
|
44 14F-2 0.15192 0.06897 0.19396 -0.32402 0.04732
|
|
45 14F+3 -0.12943 0.11209 0.45498 -0.18109 -0.05790
|
|
46 14F-3 0.36729 0.04826 0.30533 -0.07910 0.25638
|
|
47 2 O 1S -0.02528 0.09692 -0.00023 0.18618 0.04419
|
|
48 2S -0.22877 0.31934 -0.16244 0.30268 0.58401
|
|
49 3S -0.08531 0.01603 -0.15826 -0.31157 0.38742
|
|
50 4S 0.35473 -5.12406 2.43830 -6.28916 -6.03586
|
|
51 5S 0.07931 -1.72659 0.42780 -2.19377 -1.57765
|
|
52 6PX 0.19107 -0.35435 0.05470 -0.09949 0.03995
|
|
53 6PY 0.05767 -0.16599 0.10841 -0.00465 0.62791
|
|
54 6PZ -0.15644 0.12898 -0.15418 0.14926 -0.05084
|
|
55 7PX -0.42564 1.27043 -0.31162 1.02506 -0.12900
|
|
56 7PY -0.28460 0.50348 -0.48314 0.12624 -1.53710
|
|
57 7PZ 0.28922 -0.64975 0.44983 -0.89264 0.15016
|
|
58 8PX -1.09694 1.51794 -0.73482 0.54645 -0.82001
|
|
59 8PY -0.51956 -0.94277 -0.58489 -3.83734 -4.88019
|
|
60 8PZ 1.09521 -1.20300 0.59153 -0.82959 0.24289
|
|
61 9PX -0.08315 0.03115 -0.12372 -0.03606 -0.16711
|
|
62 9PY -0.00663 -0.29971 -0.10042 -0.62916 -0.54609
|
|
63 9PZ -0.05787 -0.09070 0.00884 0.06595 0.07689
|
|
64 10D 0 0.17056 -0.00096 0.17417 -0.00507 -0.24274
|
|
65 10D+1 0.20349 -0.01853 0.15407 0.50602 0.06806
|
|
66 10D-1 -0.51713 -0.57723 0.15363 0.38804 -0.04406
|
|
67 10D+2 -0.44517 -0.03263 0.05140 -0.37533 -0.52135
|
|
68 10D-2 -0.10066 0.14722 -0.82991 -0.28074 0.06137
|
|
69 11D 0 -0.18198 0.00163 -0.24811 0.08688 0.90685
|
|
70 11D+1 -0.44668 0.79328 -0.43976 0.09231 -0.22163
|
|
71 11D-1 0.61000 1.03289 -0.31327 -0.57851 0.15311
|
|
72 11D+2 0.85845 -0.49297 0.19920 -0.06072 1.84752
|
|
73 11D-2 0.14368 -0.43171 1.54793 0.17766 -0.20538
|
|
74 12D 0 0.16457 0.23222 -0.01624 0.49813 0.55040
|
|
75 12D+1 -0.28827 0.45524 -0.25959 0.19744 -0.20883
|
|
76 12D-1 0.33508 -0.10241 -0.19184 -0.40681 -0.16796
|
|
77 12D+2 0.51003 0.01310 0.19380 0.74809 1.07726
|
|
78 12D-2 -0.26559 -0.10729 0.28580 0.34287 -0.01819
|
|
79 13F 0 -0.18520 0.08988 -0.17273 0.20872 -0.03010
|
|
80 13F+1 -0.00029 0.12570 -0.05828 0.13090 -0.03071
|
|
81 13F-1 -0.10517 -0.04220 -0.00879 -0.10680 0.43953
|
|
82 13F+2 0.21443 -0.54684 0.03361 -0.32563 0.06340
|
|
83 13F-2 0.25025 -0.28922 0.19970 -0.16410 -0.06396
|
|
84 13F+3 -0.08870 0.05680 -0.21546 0.31537 -0.11040
|
|
85 13F-3 -0.35331 0.15733 -0.11363 -0.07507 0.64069
|
|
86 14F 0 -0.22955 -0.07704 -0.00381 0.01278 -0.00327
|
|
87 14F+1 -0.00219 0.08804 -0.10388 -0.07228 -0.03054
|
|
88 14F-1 0.12763 0.11302 -0.08676 0.06904 0.17592
|
|
89 14F+2 -0.08563 -0.25468 0.11774 0.36887 0.12461
|
|
90 14F-2 -0.15192 -0.06897 0.19396 0.32402 -0.04732
|
|
91 14F+3 -0.12943 0.11209 -0.45498 -0.18109 -0.05790
|
|
92 14F-3 0.36729 0.04826 -0.30533 -0.07910 0.25638
|
|
93 3 H 1S 0.48995 -0.77998 -0.53199 0.12639 0.17801
|
|
94 2S 1.58629 -3.76306 -2.24593 -2.54259 0.89063
|
|
95 3S 0.43007 -0.53635 -0.67299 0.33560 1.51735
|
|
96 4S 0.05096 0.02966 -0.03566 0.12424 0.18231
|
|
97 5PX -0.30498 0.72711 0.28632 0.52218 -0.05576
|
|
98 5PY -0.09290 0.03679 -0.19673 0.21042 -0.18162
|
|
99 5PZ -0.29960 0.44217 0.23288 0.35215 -0.03920
|
|
100 6PX 0.14012 0.96066 0.56867 0.94837 -0.12842
|
|
101 6PY -0.61036 0.13300 -0.38263 0.98282 -0.37239
|
|
102 6PZ -0.16856 0.49714 0.52987 0.69416 -0.12556
|
|
103 7PX 0.00406 0.07123 0.18290 -0.17065 -0.39077
|
|
104 7PY -0.22328 -0.07146 -0.12683 0.07815 -0.25104
|
|
105 7PZ -0.09750 0.05864 0.15094 -0.06332 -0.22661
|
|
106 8D 0 0.06372 0.01752 -0.11920 0.07851 0.02199
|
|
107 8D+1 -0.03655 -0.14283 -0.03798 -0.46784 -0.06856
|
|
108 8D-1 -0.02503 -0.01612 0.15979 -0.21672 0.15576
|
|
109 8D+2 -0.13703 -0.23202 -0.11390 -0.19720 -0.04596
|
|
110 8D-2 -0.02147 0.05535 0.18076 -0.36785 0.21482
|
|
111 9D 0 0.11239 0.00023 -0.08960 -0.01069 -0.07336
|
|
112 9D+1 -0.11520 0.06649 -0.03903 -0.06767 -0.01889
|
|
113 9D-1 0.14595 0.06948 0.05974 -0.11642 0.06702
|
|
114 9D+2 -0.15064 -0.04470 -0.06558 0.00384 -0.15146
|
|
115 9D-2 0.05820 0.09145 0.12744 -0.07041 0.10701
|
|
116 4 H 1S -0.48995 0.77998 -0.53199 -0.12639 -0.17801
|
|
117 2S -1.58629 3.76306 -2.24593 2.54259 -0.89063
|
|
118 3S -0.43007 0.53635 -0.67299 -0.33560 -1.51735
|
|
119 4S -0.05096 -0.02966 -0.03566 -0.12424 -0.18231
|
|
120 5PX -0.30498 0.72711 -0.28632 0.52218 -0.05576
|
|
121 5PY -0.09290 0.03679 0.19673 0.21042 -0.18162
|
|
122 5PZ 0.29960 -0.44217 0.23288 -0.35215 0.03920
|
|
123 6PX 0.14012 0.96066 -0.56867 0.94837 -0.12842
|
|
124 6PY -0.61036 0.13300 0.38263 0.98282 -0.37239
|
|
125 6PZ 0.16856 -0.49714 0.52987 -0.69416 0.12556
|
|
126 7PX 0.00406 0.07123 -0.18290 -0.17065 -0.39077
|
|
127 7PY -0.22328 -0.07146 0.12683 0.07815 -0.25104
|
|
128 7PZ 0.09750 -0.05864 0.15094 0.06332 0.22661
|
|
129 8D 0 -0.06372 -0.01752 -0.11920 -0.07851 -0.02199
|
|
130 8D+1 -0.03655 -0.14283 0.03798 -0.46784 -0.06856
|
|
131 8D-1 -0.02503 -0.01612 -0.15979 -0.21672 0.15576
|
|
132 8D+2 0.13703 0.23202 -0.11390 0.19720 0.04596
|
|
133 8D-2 0.02147 -0.05535 0.18076 0.36785 -0.21482
|
|
134 9D 0 -0.11239 -0.00023 -0.08960 0.01069 0.07336
|
|
135 9D+1 -0.11520 0.06649 0.03903 -0.06767 -0.01889
|
|
136 9D-1 0.14595 0.06948 -0.05974 -0.11642 0.06702
|
|
137 9D+2 0.15064 0.04470 -0.06558 -0.00384 0.15146
|
|
138 9D-2 -0.05820 -0.09145 0.12744 0.07041 -0.10701
|
|
136 137 138
|
|
V V V
|
|
Eigenvalues -- 8.54407 14.28124 15.36434
|
|
1 1 O 1S 0.07511 1.21727 1.31092
|
|
2 2S 0.07382 4.66409 5.19564
|
|
3 3S -0.18572 -1.88466 -1.76778
|
|
4 4S -1.97051 1.67306 -7.30032
|
|
5 5S -0.45280 -0.16137 -3.91288
|
|
6 6PX 0.09106 -0.18975 -0.14196
|
|
7 6PY 0.11895 0.03947 -0.10725
|
|
8 6PZ 0.03363 -0.14884 -0.10736
|
|
9 7PX -1.05985 1.62096 1.47082
|
|
10 7PY -1.01891 -0.44701 0.59939
|
|
11 7PZ -0.59952 1.13815 1.06172
|
|
12 8PX -0.28670 0.74053 0.93908
|
|
13 8PY 0.45709 0.90115 7.71123
|
|
14 8PZ -0.29250 0.18634 0.31901
|
|
15 9PX 0.01963 -0.12673 0.21373
|
|
16 9PY 0.02104 0.09162 1.31098
|
|
17 9PZ -0.01667 -0.07067 0.05536
|
|
18 10D 0 -0.26641 -0.10997 -0.07258
|
|
19 10D+1 -0.47589 0.19197 0.18736
|
|
20 10D-1 -0.05881 0.05826 0.03151
|
|
21 10D+2 -0.76744 -0.04372 0.04149
|
|
22 10D-2 -0.06891 0.05420 0.07228
|
|
23 11D 0 0.26168 0.05129 0.29002
|
|
24 11D+1 0.10450 0.50574 0.45921
|
|
25 11D-1 -0.16053 0.05240 0.10261
|
|
26 11D+2 0.41376 0.52701 0.86857
|
|
27 11D-2 -0.14799 0.13640 0.16270
|
|
28 12D 0 0.23827 0.46338 1.07518
|
|
29 12D+1 0.04926 -0.15710 -0.10015
|
|
30 12D-1 -0.02017 -0.09592 0.16850
|
|
31 12D+2 0.44533 0.56936 1.76484
|
|
32 12D-2 -0.11188 -0.42229 0.01309
|
|
33 13F 0 0.07936 -0.16579 -0.14893
|
|
34 13F+1 -0.04419 0.10152 0.10241
|
|
35 13F-1 0.05574 0.10138 0.04835
|
|
36 13F+2 -0.16910 0.27738 0.23686
|
|
37 13F-2 -0.06859 0.12438 0.07370
|
|
38 13F+3 -0.08237 0.15581 0.16523
|
|
39 13F-3 -0.00176 0.19222 0.10091
|
|
40 14F 0 -0.03004 0.12736 0.13806
|
|
41 14F+1 0.10811 -0.05634 -0.10746
|
|
42 14F-1 -0.29088 -0.38788 -0.23804
|
|
43 14F+2 0.26725 -0.14722 -0.20499
|
|
44 14F-2 -0.18829 -0.19681 -0.03843
|
|
45 14F+3 0.25074 -0.05947 -0.17860
|
|
46 14F-3 -0.36566 -0.55875 -0.27124
|
|
47 2 O 1S 0.07511 1.21727 -1.31092
|
|
48 2S 0.07382 4.66409 -5.19564
|
|
49 3S -0.18572 -1.88466 1.76778
|
|
50 4S -1.97051 1.67306 7.30032
|
|
51 5S -0.45280 -0.16137 3.91288
|
|
52 6PX -0.09106 0.18975 -0.14196
|
|
53 6PY -0.11895 -0.03947 -0.10725
|
|
54 6PZ 0.03363 -0.14884 0.10736
|
|
55 7PX 1.05985 -1.62096 1.47082
|
|
56 7PY 1.01891 0.44701 0.59939
|
|
57 7PZ -0.59952 1.13815 -1.06172
|
|
58 8PX 0.28670 -0.74053 0.93908
|
|
59 8PY -0.45709 -0.90115 7.71123
|
|
60 8PZ -0.29250 0.18634 -0.31901
|
|
61 9PX -0.01963 0.12673 0.21373
|
|
62 9PY -0.02104 -0.09162 1.31098
|
|
63 9PZ -0.01667 -0.07067 -0.05536
|
|
64 10D 0 -0.26641 -0.10997 0.07258
|
|
65 10D+1 0.47589 -0.19197 0.18736
|
|
66 10D-1 0.05881 -0.05826 0.03151
|
|
67 10D+2 -0.76744 -0.04372 -0.04149
|
|
68 10D-2 -0.06891 0.05420 -0.07228
|
|
69 11D 0 0.26168 0.05129 -0.29002
|
|
70 11D+1 -0.10450 -0.50574 0.45921
|
|
71 11D-1 0.16053 -0.05240 0.10261
|
|
72 11D+2 0.41376 0.52701 -0.86857
|
|
73 11D-2 -0.14799 0.13640 -0.16270
|
|
74 12D 0 0.23827 0.46338 -1.07518
|
|
75 12D+1 -0.04926 0.15710 -0.10015
|
|
76 12D-1 0.02017 0.09592 0.16850
|
|
77 12D+2 0.44533 0.56936 -1.76484
|
|
78 12D-2 -0.11188 -0.42229 -0.01309
|
|
79 13F 0 0.07936 -0.16579 0.14893
|
|
80 13F+1 0.04419 -0.10152 0.10241
|
|
81 13F-1 -0.05574 -0.10138 0.04835
|
|
82 13F+2 -0.16910 0.27738 -0.23686
|
|
83 13F-2 -0.06859 0.12438 -0.07370
|
|
84 13F+3 0.08237 -0.15581 0.16523
|
|
85 13F-3 0.00176 -0.19222 0.10091
|
|
86 14F 0 -0.03004 0.12736 -0.13806
|
|
87 14F+1 -0.10811 0.05634 -0.10746
|
|
88 14F-1 0.29088 0.38788 -0.23804
|
|
89 14F+2 0.26725 -0.14722 0.20499
|
|
90 14F-2 -0.18829 -0.19681 0.03843
|
|
91 14F+3 -0.25074 0.05947 -0.17860
|
|
92 14F-3 0.36566 0.55875 -0.27124
|
|
93 3 H 1S -0.28747 -0.08775 0.10464
|
|
94 2S 2.23649 -2.97572 -3.31538
|
|
95 3S 0.63482 -0.33883 -2.57463
|
|
96 4S 0.04150 -0.01810 -0.41507
|
|
97 5PX -0.33924 0.56412 0.52705
|
|
98 5PY 0.13940 0.25716 0.11637
|
|
99 5PZ -0.26065 0.38621 0.34002
|
|
100 6PX -1.31981 1.79241 1.89169
|
|
101 6PY -0.00676 0.52966 0.25208
|
|
102 6PZ -0.83231 1.18337 1.34369
|
|
103 7PX -0.22654 0.37197 0.90217
|
|
104 7PY -0.02722 0.09346 0.35528
|
|
105 7PZ -0.14549 0.22325 0.59485
|
|
106 8D 0 -0.06824 0.02243 0.04992
|
|
107 8D+1 0.55055 -0.59465 -0.65365
|
|
108 8D-1 0.03627 -0.16275 -0.16039
|
|
109 8D+2 0.32856 -0.44566 -0.43252
|
|
110 8D-2 0.03063 -0.26970 -0.22621
|
|
111 9D 0 -0.04877 -0.03569 0.04875
|
|
112 9D+1 0.19285 -0.42374 -0.38542
|
|
113 9D-1 -0.03470 -0.11001 -0.10396
|
|
114 9D+2 0.10325 -0.41070 -0.19921
|
|
115 9D-2 -0.03325 -0.21088 -0.13928
|
|
116 4 H 1S -0.28747 -0.08775 -0.10464
|
|
117 2S 2.23649 -2.97572 3.31538
|
|
118 3S 0.63482 -0.33883 2.57463
|
|
119 4S 0.04150 -0.01810 0.41507
|
|
120 5PX 0.33924 -0.56412 0.52705
|
|
121 5PY -0.13940 -0.25716 0.11637
|
|
122 5PZ -0.26065 0.38621 -0.34002
|
|
123 6PX 1.31981 -1.79241 1.89169
|
|
124 6PY 0.00676 -0.52966 0.25208
|
|
125 6PZ -0.83231 1.18337 -1.34369
|
|
126 7PX 0.22654 -0.37197 0.90217
|
|
127 7PY 0.02722 -0.09346 0.35528
|
|
128 7PZ -0.14549 0.22325 -0.59485
|
|
129 8D 0 -0.06824 0.02243 -0.04992
|
|
130 8D+1 -0.55055 0.59465 -0.65365
|
|
131 8D-1 -0.03627 0.16275 -0.16039
|
|
132 8D+2 0.32856 -0.44566 0.43252
|
|
133 8D-2 0.03063 -0.26970 0.22621
|
|
134 9D 0 -0.04877 -0.03569 -0.04875
|
|
135 9D+1 -0.19285 0.42374 -0.38542
|
|
136 9D-1 0.03470 0.11001 -0.10396
|
|
137 9D+2 0.10325 -0.41070 0.19921
|
|
138 9D-2 -0.03325 -0.21088 0.13928
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 O 1S 1.00032
|
|
2 2S -0.12294 0.28266
|
|
3 3S 0.01049 0.07883 0.02414
|
|
4 4S -0.08478 0.21374 0.06103 0.20406
|
|
5 5S -0.01127 0.02615 0.00762 0.03234 0.00707
|
|
6 6PX 0.00884 -0.02210 -0.00699 -0.06242 -0.01629
|
|
7 6PY -0.01075 0.02475 0.00818 0.04152 0.00984
|
|
8 6PZ 0.00666 -0.01722 -0.00544 -0.04774 -0.01126
|
|
9 7PX 0.00714 -0.02412 -0.00785 -0.07391 -0.01965
|
|
10 7PY -0.00894 0.02805 0.00967 0.05163 0.01262
|
|
11 7PZ 0.00535 -0.01895 -0.00615 -0.05673 -0.01353
|
|
12 8PX 0.00671 -0.02005 -0.00620 -0.04303 -0.01133
|
|
13 8PY -0.00684 0.01668 0.00565 0.02857 0.00705
|
|
14 8PZ 0.00447 -0.01357 -0.00426 -0.03289 -0.00835
|
|
15 9PX 0.00027 -0.00081 -0.00028 -0.00284 -0.00083
|
|
16 9PY -0.00075 0.00222 0.00070 0.00265 0.00049
|
|
17 9PZ 0.00032 -0.00088 -0.00030 -0.00303 -0.00105
|
|
18 10D 0 -0.00001 0.00015 0.00007 0.00057 0.00017
|
|
19 10D+1 -0.00017 0.00038 0.00008 -0.00127 -0.00044
|
|
20 10D-1 -0.00016 0.00041 0.00012 0.00043 -0.00002
|
|
21 10D+2 -0.00019 0.00070 0.00023 0.00023 -0.00003
|
|
22 10D-2 -0.00024 0.00062 0.00019 0.00071 0.00009
|
|
23 11D 0 0.00078 -0.00077 -0.00012 0.00037 0.00026
|
|
24 11D+1 -0.00116 0.00160 0.00039 -0.00153 -0.00073
|
|
25 11D-1 -0.00056 0.00128 0.00038 0.00174 -0.00005
|
|
26 11D+2 0.00009 0.00084 0.00036 0.00069 0.00007
|
|
27 11D-2 -0.00110 0.00234 0.00069 0.00336 0.00049
|
|
28 12D 0 -0.00008 -0.00033 -0.00007 -0.00067 -0.00014
|
|
29 12D+1 0.00018 -0.00067 -0.00016 0.00025 0.00009
|
|
30 12D-1 -0.00009 -0.00007 0.00000 0.00043 0.00016
|
|
31 12D+2 -0.00043 0.00017 0.00012 0.00094 0.00020
|
|
32 12D-2 -0.00047 0.00121 0.00035 0.00158 0.00039
|
|
33 13F 0 0.00007 -0.00010 -0.00002 0.00037 0.00009
|
|
34 13F+1 -0.00006 0.00013 0.00003 -0.00002 -0.00002
|
|
35 13F-1 -0.00014 0.00020 0.00003 -0.00020 -0.00009
|
|
36 13F+2 -0.00016 0.00037 0.00010 0.00000 -0.00010
|
|
37 13F-2 -0.00011 0.00031 0.00009 0.00023 0.00003
|
|
38 13F+3 -0.00013 0.00032 0.00009 0.00036 0.00004
|
|
39 13F-3 -0.00025 0.00046 0.00010 -0.00010 -0.00009
|
|
40 14F 0 0.00012 -0.00018 -0.00004 0.00010 -0.00001
|
|
41 14F+1 -0.00008 0.00012 0.00004 0.00021 0.00003
|
|
42 14F-1 -0.00029 0.00059 0.00014 0.00037 0.00000
|
|
43 14F+2 -0.00017 0.00021 0.00006 0.00016 -0.00008
|
|
44 14F-2 -0.00028 0.00056 0.00016 0.00056 0.00005
|
|
45 14F+3 -0.00011 0.00019 0.00006 0.00041 0.00003
|
|
46 14F-3 -0.00041 0.00065 0.00015 0.00036 -0.00002
|
|
47 2 O 1S -0.00142 0.00421 0.00158 0.01229 0.00304
|
|
48 2S 0.00421 -0.01296 -0.00502 -0.02992 -0.00372
|
|
49 3S 0.00158 -0.00502 -0.00178 -0.00898 -0.00097
|
|
50 4S 0.01229 -0.02992 -0.00898 -0.04045 -0.00661
|
|
51 5S 0.00304 -0.00372 -0.00097 -0.00661 -0.00130
|
|
52 6PX -0.00092 0.00275 0.00102 -0.00412 0.00286
|
|
53 6PY -0.00656 0.01477 0.00304 -0.00644 -0.00503
|
|
54 6PZ -0.00107 0.00273 0.00096 0.00797 0.01168
|
|
55 7PX -0.00120 0.00351 0.00131 -0.00462 0.00384
|
|
56 7PY -0.00783 0.01915 0.00393 -0.00941 -0.00679
|
|
57 7PZ -0.00132 0.00311 0.00111 0.00927 0.01455
|
|
58 8PX -0.00121 0.00364 0.00127 0.00235 0.00531
|
|
59 8PY 0.00330 -0.00756 -0.00309 -0.02585 -0.00735
|
|
60 8PZ -0.00187 0.00550 0.00181 0.01115 0.01100
|
|
61 9PX -0.00051 0.00136 0.00043 0.00213 0.00098
|
|
62 9PY 0.00130 -0.00244 -0.00076 -0.00485 -0.00112
|
|
63 9PZ -0.00048 0.00155 0.00048 0.00297 0.00158
|
|
64 10D 0 0.00042 -0.00094 -0.00024 -0.00036 0.00015
|
|
65 10D+1 -0.00004 0.00013 0.00004 -0.00018 -0.00018
|
|
66 10D-1 0.00001 -0.00005 -0.00003 -0.00051 -0.00010
|
|
67 10D+2 0.00080 -0.00184 -0.00048 -0.00071 0.00005
|
|
68 10D-2 0.00014 -0.00040 -0.00011 -0.00060 -0.00007
|
|
69 11D 0 0.00062 -0.00239 -0.00061 -0.00036 0.00054
|
|
70 11D+1 -0.00014 0.00034 0.00010 -0.00020 -0.00032
|
|
71 11D-1 0.00009 -0.00044 -0.00017 -0.00182 -0.00031
|
|
72 11D+2 0.00134 -0.00491 -0.00130 -0.00128 0.00028
|
|
73 11D-2 0.00059 -0.00155 -0.00044 -0.00252 -0.00044
|
|
74 12D 0 -0.00055 0.00073 0.00026 0.00243 0.00081
|
|
75 12D+1 0.00010 -0.00018 -0.00008 -0.00058 0.00003
|
|
76 12D-1 0.00032 -0.00069 -0.00022 -0.00133 -0.00011
|
|
77 12D+2 -0.00098 0.00161 0.00055 0.00391 0.00090
|
|
78 12D-2 -0.00013 0.00092 0.00027 0.00073 0.00030
|
|
79 13F 0 -0.00001 0.00010 0.00003 0.00014 -0.00002
|
|
80 13F+1 0.00000 0.00001 0.00000 0.00006 -0.00007
|
|
81 13F-1 0.00018 -0.00063 -0.00017 -0.00024 0.00000
|
|
82 13F+2 -0.00001 0.00002 0.00000 0.00015 -0.00001
|
|
83 13F-2 0.00005 -0.00014 -0.00004 -0.00005 0.00003
|
|
84 13F+3 -0.00005 0.00016 0.00005 0.00046 0.00010
|
|
85 13F-3 0.00021 -0.00073 -0.00019 -0.00029 0.00002
|
|
86 14F 0 -0.00002 -0.00010 -0.00003 0.00009 -0.00002
|
|
87 14F+1 -0.00006 0.00018 0.00005 0.00018 0.00000
|
|
88 14F-1 -0.00001 -0.00057 -0.00015 -0.00011 0.00008
|
|
89 14F+2 0.00000 -0.00005 -0.00001 0.00032 0.00004
|
|
90 14F-2 -0.00001 0.00016 0.00005 0.00026 0.00008
|
|
91 14F+3 -0.00019 0.00053 0.00015 0.00068 0.00009
|
|
92 14F-3 -0.00008 -0.00063 -0.00017 0.00006 0.00013
|
|
93 3 H 1S -0.01167 0.02783 0.00740 -0.00833 -0.00637
|
|
94 2S -0.00061 0.00238 -0.00010 -0.04996 -0.01525
|
|
95 3S 0.00862 -0.02210 -0.00640 -0.02569 -0.00572
|
|
96 4S 0.00052 -0.00130 -0.00037 -0.00056 -0.00008
|
|
97 5PX 0.00171 -0.00449 -0.00123 -0.00089 0.00030
|
|
98 5PY 0.00008 -0.00033 -0.00005 0.00120 0.00041
|
|
99 5PZ 0.00116 -0.00307 -0.00085 -0.00080 0.00018
|
|
100 6PX -0.00079 0.00026 0.00014 0.00709 0.00191
|
|
101 6PY -0.00055 0.00186 0.00065 0.00487 0.00114
|
|
102 6PZ -0.00049 -0.00004 0.00003 0.00419 0.00123
|
|
103 7PX -0.00175 0.00392 0.00108 0.00203 0.00010
|
|
104 7PY -0.00035 0.00137 0.00040 0.00047 0.00005
|
|
105 7PZ -0.00112 0.00245 0.00067 0.00096 -0.00007
|
|
106 8D 0 -0.00003 0.00006 0.00002 0.00023 0.00005
|
|
107 8D+1 -0.00030 0.00054 0.00014 -0.00057 -0.00024
|
|
108 8D-1 -0.00001 -0.00001 -0.00002 -0.00042 -0.00013
|
|
109 8D+2 -0.00029 0.00051 0.00014 -0.00020 -0.00012
|
|
110 8D-2 -0.00003 0.00004 -0.00001 -0.00058 -0.00019
|
|
111 9D 0 -0.00005 0.00030 0.00008 0.00018 0.00003
|
|
112 9D+1 0.00052 -0.00049 -0.00012 -0.00060 -0.00011
|
|
113 9D-1 0.00015 -0.00029 -0.00010 -0.00072 -0.00018
|
|
114 9D+2 0.00038 -0.00005 -0.00001 -0.00048 -0.00005
|
|
115 9D-2 0.00019 -0.00040 -0.00014 -0.00090 -0.00021
|
|
116 4 H 1S 0.00181 -0.00474 -0.00142 0.00065 0.00243
|
|
117 2S 0.00181 -0.00521 -0.00154 0.00437 0.00453
|
|
118 3S 0.00004 -0.00192 -0.00054 -0.00118 0.00013
|
|
119 4S -0.00010 0.00028 0.00008 -0.00035 -0.00012
|
|
120 5PX 0.00024 -0.00057 -0.00017 -0.00008 0.00040
|
|
121 5PY -0.00004 0.00022 0.00003 -0.00022 -0.00008
|
|
122 5PZ -0.00021 0.00054 0.00017 0.00028 0.00015
|
|
123 6PX 0.00001 -0.00020 -0.00005 0.00102 0.00112
|
|
124 6PY -0.00067 0.00170 0.00042 0.00104 0.00010
|
|
125 6PZ -0.00016 0.00054 0.00018 -0.00038 0.00028
|
|
126 7PX -0.00006 -0.00006 0.00000 -0.00047 0.00008
|
|
127 7PY -0.00002 -0.00018 -0.00006 -0.00046 -0.00018
|
|
128 7PZ -0.00032 0.00104 0.00031 0.00170 0.00070
|
|
129 8D 0 0.00004 -0.00003 -0.00001 -0.00002 -0.00012
|
|
130 8D+1 -0.00011 0.00029 0.00008 -0.00001 -0.00005
|
|
131 8D-1 0.00002 -0.00010 -0.00002 -0.00001 0.00003
|
|
132 8D+2 0.00013 -0.00023 -0.00006 0.00000 0.00014
|
|
133 8D-2 -0.00003 0.00014 0.00003 -0.00003 -0.00001
|
|
134 9D 0 0.00008 -0.00010 -0.00004 -0.00010 -0.00019
|
|
135 9D+1 0.00006 -0.00021 -0.00006 -0.00035 0.00001
|
|
136 9D-1 0.00007 -0.00032 -0.00008 0.00000 0.00004
|
|
137 9D+2 0.00003 0.00018 0.00005 0.00005 0.00010
|
|
138 9D-2 -0.00012 0.00040 0.00009 -0.00020 -0.00014
|
|
6 7 8 9 10
|
|
6 6PX 0.11079
|
|
7 6PY -0.00776 0.06047
|
|
8 6PZ -0.01792 -0.00427 0.12620
|
|
9 7PX 0.13679 -0.00948 -0.02508 0.16901
|
|
10 7PY -0.01077 0.07890 -0.00575 -0.01320 0.10303
|
|
11 7PZ -0.02491 -0.00495 0.15806 -0.03442 -0.00671
|
|
12 8PX 0.08739 -0.00546 -0.03393 0.10836 -0.00756
|
|
13 8PY -0.00325 0.04893 -0.00526 -0.00393 0.06396
|
|
14 8PZ -0.02976 -0.00269 0.10689 -0.03915 -0.00350
|
|
15 9PX 0.00825 -0.00057 -0.00410 0.01026 -0.00082
|
|
16 9PY -0.00012 0.00378 -0.00105 -0.00012 0.00496
|
|
17 9PZ -0.00387 -0.00035 0.01160 -0.00502 -0.00043
|
|
18 10D 0 -0.00101 0.00108 0.00115 -0.00128 0.00142
|
|
19 10D+1 0.00187 0.00009 0.00201 0.00227 0.00008
|
|
20 10D-1 0.00038 0.00054 -0.00054 0.00049 0.00071
|
|
21 10D+2 0.00185 0.00192 0.00029 0.00227 0.00248
|
|
22 10D-2 -0.00028 0.00061 0.00044 -0.00035 0.00079
|
|
23 11D 0 -0.00182 0.00329 0.00324 -0.00234 0.00433
|
|
24 11D+1 0.00347 0.00060 0.00364 0.00422 0.00071
|
|
25 11D-1 0.00032 0.00141 -0.00184 0.00047 0.00185
|
|
26 11D+2 0.00438 0.00617 0.00021 0.00538 0.00803
|
|
27 11D-2 -0.00188 0.00176 0.00028 -0.00230 0.00226
|
|
28 12D 0 0.00072 0.00257 0.00226 0.00082 0.00337
|
|
29 12D+1 0.00102 0.00139 -0.00206 0.00130 0.00183
|
|
30 12D-1 0.00127 0.00115 -0.00245 0.00161 0.00151
|
|
31 12D+2 0.00205 0.00519 -0.00090 0.00253 0.00679
|
|
32 12D-2 -0.00298 0.00000 0.00143 -0.00370 0.00000
|
|
33 13F 0 -0.00046 -0.00002 -0.00069 -0.00055 -0.00001
|
|
34 13F+1 -0.00053 -0.00002 0.00105 -0.00068 -0.00003
|
|
35 13F-1 -0.00005 -0.00071 0.00028 -0.00006 -0.00093
|
|
36 13F+2 0.00079 -0.00002 -0.00036 0.00099 -0.00003
|
|
37 13F-2 0.00007 0.00035 0.00021 0.00008 0.00045
|
|
38 13F+3 -0.00028 -0.00007 0.00008 -0.00034 -0.00010
|
|
39 13F-3 0.00033 -0.00069 -0.00002 0.00041 -0.00091
|
|
40 14F 0 0.00005 0.00009 -0.00060 0.00007 0.00013
|
|
41 14F+1 -0.00023 0.00020 0.00023 -0.00028 0.00025
|
|
42 14F-1 -0.00038 -0.00093 -0.00039 -0.00045 -0.00122
|
|
43 14F+2 0.00066 0.00046 -0.00049 0.00083 0.00060
|
|
44 14F-2 -0.00049 0.00007 0.00013 -0.00060 0.00008
|
|
45 14F+3 -0.00039 0.00036 0.00040 -0.00049 0.00046
|
|
46 14F-3 -0.00028 -0.00103 -0.00037 -0.00032 -0.00136
|
|
47 2 O 1S 0.00092 0.00656 -0.00107 0.00120 0.00783
|
|
48 2S -0.00275 -0.01477 0.00273 -0.00351 -0.01915
|
|
49 3S -0.00102 -0.00304 0.00096 -0.00131 -0.00393
|
|
50 4S 0.00412 0.00644 0.00797 0.00462 0.00941
|
|
51 5S -0.00286 0.00503 0.01168 -0.00384 0.00679
|
|
52 6PX -0.00885 0.00219 -0.00048 -0.01115 0.00371
|
|
53 6PY 0.00219 -0.05504 -0.00055 0.00309 -0.07240
|
|
54 6PZ 0.00048 0.00055 -0.01166 0.00035 0.00016
|
|
55 7PX -0.01115 0.00309 -0.00035 -0.01406 0.00506
|
|
56 7PY 0.00371 -0.07240 -0.00016 0.00506 -0.09524
|
|
57 7PZ 0.00079 0.00062 -0.01452 0.00066 0.00013
|
|
58 8PX -0.01765 0.00165 0.00179 -0.02206 0.00276
|
|
59 8PY 0.01117 -0.04799 0.00440 0.01378 -0.06288
|
|
60 8PZ 0.00225 0.00138 -0.02239 0.00286 0.00145
|
|
61 9PX -0.00308 0.00057 -0.00088 -0.00380 0.00080
|
|
62 9PY 0.00300 -0.00393 0.00206 0.00364 -0.00515
|
|
63 9PZ 0.00002 0.00020 -0.00563 0.00011 0.00023
|
|
64 10D 0 -0.00006 0.00093 -0.00004 -0.00009 0.00124
|
|
65 10D+1 -0.00020 -0.00013 0.00033 -0.00025 -0.00014
|
|
66 10D-1 -0.00021 -0.00052 0.00120 -0.00028 -0.00068
|
|
67 10D+2 0.00033 0.00165 -0.00003 0.00038 0.00216
|
|
68 10D-2 0.00108 0.00045 -0.00024 0.00133 0.00059
|
|
69 11D 0 -0.00046 0.00310 -0.00025 -0.00062 0.00410
|
|
70 11D+1 -0.00092 -0.00053 0.00109 -0.00114 -0.00065
|
|
71 11D-1 -0.00108 -0.00134 0.00494 -0.00145 -0.00177
|
|
72 11D+2 0.00053 0.00556 -0.00034 0.00059 0.00732
|
|
73 11D-2 0.00423 0.00108 -0.00133 0.00522 0.00142
|
|
74 12D 0 -0.00102 0.00284 -0.00123 -0.00124 0.00371
|
|
75 12D+1 -0.00073 -0.00148 0.00074 -0.00092 -0.00194
|
|
76 12D-1 0.00089 -0.00127 -0.00005 0.00108 -0.00166
|
|
77 12D+2 -0.00046 0.00549 -0.00208 -0.00052 0.00716
|
|
78 12D-2 -0.00108 -0.00008 0.00019 -0.00134 -0.00009
|
|
79 13F 0 -0.00003 -0.00001 -0.00035 -0.00002 -0.00001
|
|
80 13F+1 -0.00014 0.00003 0.00014 -0.00017 0.00004
|
|
81 13F-1 0.00000 0.00064 0.00008 -0.00001 0.00085
|
|
82 13F+2 0.00020 -0.00004 -0.00057 0.00027 -0.00006
|
|
83 13F-2 0.00011 0.00029 -0.00002 0.00013 0.00038
|
|
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97 5PX 0.00001 0.00000 -0.00315 -0.00458 -0.00048
|
|
98 5PY 0.00000 0.00003 -0.00067 -0.00126 -0.00020
|
|
99 5PZ 0.00004 0.00001 -0.00209 -0.00281 -0.00019
|
|
100 6PX 0.00004 -0.00001 -0.00666 -0.01143 -0.00203
|
|
101 6PY 0.00001 0.00008 -0.00111 -0.00268 -0.00050
|
|
102 6PZ 0.00012 0.00003 -0.00435 -0.00689 -0.00095
|
|
103 7PX -0.00004 -0.00002 0.00132 0.00143 -0.00025
|
|
104 7PY -0.00001 0.00001 0.00088 0.00122 -0.00002
|
|
105 7PZ 0.00002 0.00000 0.00093 0.00131 0.00007
|
|
106 8D 0 -0.00001 0.00000 -0.00009 -0.00024 -0.00007
|
|
107 8D+1 -0.00002 0.00000 0.00118 0.00182 0.00026
|
|
108 8D-1 0.00000 -0.00001 0.00021 0.00039 0.00007
|
|
109 8D+2 0.00000 0.00001 0.00084 0.00130 0.00021
|
|
110 8D-2 0.00000 -0.00001 0.00028 0.00056 0.00011
|
|
111 9D 0 -0.00002 -0.00001 -0.00004 -0.00015 -0.00015
|
|
112 9D+1 -0.00002 0.00000 0.00028 0.00047 0.00008
|
|
113 9D-1 0.00000 -0.00002 -0.00002 0.00014 0.00006
|
|
114 9D+2 0.00000 0.00000 0.00021 0.00047 0.00001
|
|
115 9D-2 0.00000 -0.00002 -0.00003 0.00015 0.00007
|
|
116 4 H 1S -0.00005 0.00030 0.00161 0.00184 0.00273
|
|
117 2S 0.00000 0.00049 0.00184 0.00235 0.00417
|
|
118 3S -0.00013 0.00007 0.00273 0.00417 0.00118
|
|
119 4S -0.00002 -0.00001 0.00052 0.00081 0.00000
|
|
120 5PX -0.00001 0.00003 -0.00011 -0.00015 -0.00005
|
|
121 5PY 0.00001 -0.00002 -0.00023 -0.00023 0.00005
|
|
122 5PZ -0.00001 -0.00001 -0.00025 -0.00031 -0.00053
|
|
123 6PX -0.00001 0.00007 -0.00014 -0.00013 -0.00015
|
|
124 6PY 0.00005 -0.00005 -0.00089 -0.00126 -0.00010
|
|
125 6PZ -0.00005 -0.00004 -0.00044 -0.00048 -0.00134
|
|
126 7PX -0.00003 0.00000 0.00029 0.00062 -0.00035
|
|
127 7PY -0.00001 -0.00002 0.00002 0.00010 -0.00001
|
|
128 7PZ -0.00001 0.00001 -0.00092 -0.00164 -0.00073
|
|
129 8D 0 0.00000 0.00000 0.00009 0.00010 0.00015
|
|
130 8D+1 0.00000 -0.00001 -0.00007 -0.00009 -0.00018
|
|
131 8D-1 0.00000 0.00001 0.00005 0.00007 -0.00004
|
|
132 8D+2 -0.00001 0.00001 0.00005 0.00008 -0.00001
|
|
133 8D-2 0.00000 -0.00001 -0.00010 -0.00011 -0.00001
|
|
134 9D 0 0.00002 -0.00001 -0.00003 -0.00004 0.00024
|
|
135 9D+1 -0.00001 -0.00001 -0.00010 -0.00006 -0.00014
|
|
136 9D-1 -0.00001 0.00002 0.00014 0.00016 0.00004
|
|
137 9D+2 0.00001 0.00000 -0.00005 -0.00001 -0.00008
|
|
138 9D-2 0.00001 -0.00002 0.00004 0.00015 0.00007
|
|
96 97 98 99 100
|
|
96 4S 0.00004
|
|
97 5PX 0.00004 0.00034
|
|
98 5PY 0.00001 0.00006 0.00007
|
|
99 5PZ 0.00005 0.00015 0.00004 0.00021
|
|
100 6PX 0.00006 0.00068 0.00017 0.00021 0.00178
|
|
101 6PY 0.00003 0.00008 0.00016 0.00004 0.00039
|
|
102 6PZ 0.00012 0.00023 0.00011 0.00045 0.00053
|
|
103 7PX -0.00007 -0.00008 -0.00003 -0.00019 -0.00001
|
|
104 7PY -0.00003 -0.00009 0.00000 -0.00006 -0.00017
|
|
105 7PZ -0.00001 -0.00016 -0.00002 0.00003 -0.00032
|
|
106 8D 0 -0.00001 0.00003 0.00001 -0.00003 0.00010
|
|
107 8D+1 -0.00002 -0.00009 -0.00002 -0.00009 -0.00020
|
|
108 8D-1 0.00000 -0.00001 -0.00002 -0.00002 -0.00004
|
|
109 8D+2 -0.00001 -0.00009 -0.00001 -0.00003 -0.00020
|
|
110 8D-2 0.00000 -0.00003 -0.00003 -0.00001 -0.00008
|
|
111 9D 0 -0.00002 0.00004 -0.00001 -0.00005 0.00011
|
|
112 9D+1 -0.00001 0.00000 0.00000 -0.00004 -0.00001
|
|
113 9D-1 0.00000 0.00000 -0.00003 0.00001 -0.00003
|
|
114 9D+2 -0.00001 -0.00004 -0.00002 0.00001 -0.00012
|
|
115 9D-2 0.00000 0.00001 -0.00004 0.00000 -0.00002
|
|
116 4 H 1S 0.00052 0.00011 0.00023 -0.00025 0.00014
|
|
117 2S 0.00081 0.00015 0.00023 -0.00031 0.00013
|
|
118 3S 0.00000 0.00005 -0.00005 -0.00053 0.00015
|
|
119 4S -0.00003 -0.00003 -0.00002 -0.00007 -0.00005
|
|
120 5PX 0.00003 0.00002 0.00002 0.00000 0.00000
|
|
121 5PY 0.00002 0.00002 -0.00004 0.00002 0.00002
|
|
122 5PZ -0.00007 0.00000 -0.00002 0.00001 -0.00001
|
|
123 6PX 0.00005 0.00000 0.00002 0.00001 -0.00007
|
|
124 6PY 0.00005 0.00005 -0.00009 0.00008 0.00010
|
|
125 6PZ -0.00017 0.00001 -0.00003 -0.00001 -0.00002
|
|
126 7PX -0.00007 -0.00003 -0.00002 -0.00004 -0.00010
|
|
127 7PY -0.00002 0.00001 -0.00002 -0.00002 0.00003
|
|
128 7PZ -0.00002 0.00007 0.00002 0.00002 0.00020
|
|
129 8D 0 0.00001 0.00000 0.00000 0.00000 0.00001
|
|
130 8D+1 -0.00003 0.00000 -0.00001 0.00000 0.00000
|
|
131 8D-1 -0.00001 -0.00001 0.00001 0.00000 -0.00001
|
|
132 8D+2 0.00000 0.00000 0.00001 -0.00001 -0.00001
|
|
133 8D-2 0.00001 0.00001 -0.00002 0.00000 0.00001
|
|
134 9D 0 0.00003 0.00000 0.00000 0.00002 0.00001
|
|
135 9D+1 -0.00002 0.00001 -0.00001 0.00000 -0.00001
|
|
136 9D-1 0.00000 -0.00001 0.00003 -0.00001 -0.00002
|
|
137 9D+2 0.00000 -0.00001 -0.00001 0.00002 -0.00005
|
|
138 9D-2 0.00001 -0.00001 -0.00004 0.00000 -0.00003
|
|
101 102 103 104 105
|
|
101 6PY 0.00042
|
|
102 6PZ 0.00024 0.00114
|
|
103 7PX -0.00003 -0.00039 0.00021
|
|
104 7PY -0.00001 -0.00010 0.00005 0.00004
|
|
105 7PZ -0.00003 0.00014 -0.00004 0.00003 0.00017
|
|
106 8D 0 0.00002 -0.00007 0.00004 0.00000 -0.00004
|
|
107 8D+1 -0.00004 -0.00020 0.00006 0.00003 0.00001
|
|
108 8D-1 -0.00004 -0.00005 0.00001 0.00000 0.00000
|
|
109 8D+2 -0.00001 -0.00005 0.00000 0.00002 0.00004
|
|
110 8D-2 -0.00007 -0.00003 0.00000 0.00000 0.00001
|
|
111 9D 0 -0.00002 -0.00014 0.00007 0.00000 -0.00006
|
|
112 9D+1 -0.00001 -0.00012 0.00004 0.00001 -0.00003
|
|
113 9D-1 -0.00008 0.00000 -0.00001 -0.00001 0.00000
|
|
114 9D+2 -0.00005 0.00002 -0.00002 0.00001 0.00003
|
|
115 9D-2 -0.00010 -0.00003 0.00000 -0.00001 -0.00001
|
|
116 4 H 1S 0.00089 -0.00044 -0.00029 -0.00002 -0.00092
|
|
117 2S 0.00126 -0.00048 -0.00062 -0.00010 -0.00164
|
|
118 3S 0.00010 -0.00134 0.00035 0.00001 -0.00073
|
|
119 4S -0.00005 -0.00017 0.00007 0.00002 -0.00002
|
|
120 5PX 0.00005 -0.00001 -0.00003 0.00001 -0.00007
|
|
121 5PY -0.00009 0.00003 -0.00002 -0.00002 -0.00002
|
|
122 5PZ -0.00008 -0.00001 0.00004 0.00002 0.00002
|
|
123 6PX 0.00010 0.00002 -0.00010 0.00003 -0.00020
|
|
124 6PY -0.00016 0.00020 -0.00008 -0.00006 -0.00004
|
|
125 6PZ -0.00020 -0.00012 0.00015 0.00007 0.00006
|
|
126 7PX -0.00008 -0.00015 0.00007 0.00004 -0.00002
|
|
127 7PY -0.00006 -0.00007 0.00004 -0.00001 -0.00001
|
|
128 7PZ 0.00004 0.00006 0.00002 0.00001 -0.00005
|
|
129 8D 0 0.00002 0.00000 0.00000 -0.00001 0.00001
|
|
130 8D+1 -0.00005 0.00000 0.00002 0.00001 0.00003
|
|
131 8D-1 0.00002 -0.00001 0.00001 0.00001 0.00001
|
|
132 8D+2 0.00003 -0.00002 0.00000 0.00001 -0.00002
|
|
133 8D-2 -0.00003 0.00001 -0.00001 -0.00001 -0.00001
|
|
134 9D 0 0.00001 0.00007 -0.00003 -0.00002 0.00002
|
|
135 9D+1 -0.00004 -0.00002 0.00001 0.00001 0.00000
|
|
136 9D-1 0.00006 -0.00001 0.00000 0.00001 0.00001
|
|
137 9D+2 -0.00002 0.00005 -0.00003 0.00001 0.00001
|
|
138 9D-2 -0.00008 0.00000 -0.00001 -0.00001 0.00000
|
|
106 107 108 109 110
|
|
106 8D 0 0.00002
|
|
107 8D+1 0.00000 0.00004
|
|
108 8D-1 0.00000 0.00001 0.00001
|
|
109 8D+2 -0.00001 0.00003 0.00000 0.00003
|
|
110 8D-2 0.00000 0.00001 0.00001 0.00000 0.00001
|
|
111 9D 0 0.00002 0.00001 0.00001 -0.00002 0.00000
|
|
112 9D+1 0.00001 0.00002 0.00000 0.00000 0.00000
|
|
113 9D-1 0.00000 0.00000 0.00001 0.00000 0.00001
|
|
114 9D+2 -0.00001 0.00000 0.00000 0.00001 0.00001
|
|
115 9D-2 0.00000 0.00000 0.00001 -0.00001 0.00002
|
|
116 4 H 1S 0.00009 0.00007 -0.00005 0.00005 -0.00010
|
|
117 2S 0.00010 0.00009 -0.00007 0.00008 -0.00011
|
|
118 3S 0.00015 0.00018 0.00004 -0.00001 -0.00001
|
|
119 4S 0.00001 0.00003 0.00001 0.00000 0.00001
|
|
120 5PX 0.00000 0.00000 -0.00001 0.00000 -0.00001
|
|
121 5PY 0.00000 -0.00001 0.00001 -0.00001 0.00002
|
|
122 5PZ 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
123 6PX -0.00001 0.00000 -0.00001 0.00001 -0.00001
|
|
124 6PY -0.00002 -0.00005 0.00002 -0.00003 0.00003
|
|
125 6PZ 0.00000 0.00000 0.00001 -0.00002 0.00001
|
|
126 7PX 0.00000 0.00002 0.00001 0.00000 0.00001
|
|
127 7PY 0.00001 0.00001 0.00001 -0.00001 0.00001
|
|
128 7PZ 0.00001 -0.00003 -0.00001 -0.00002 -0.00001
|
|
129 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
130 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
131 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
132 8D+2 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
133 8D-2 0.00000 0.00000 0.00000 -0.00001 0.00001
|
|
134 9D 0 -0.00001 -0.00001 0.00000 0.00000 0.00000
|
|
135 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
136 9D-1 0.00000 0.00001 -0.00001 0.00001 -0.00001
|
|
137 9D+2 -0.00001 -0.00001 0.00000 0.00000 0.00000
|
|
138 9D-2 0.00000 0.00000 0.00001 0.00000 0.00002
|
|
111 112 113 114 115
|
|
111 9D 0 0.00004
|
|
112 9D+1 0.00002 0.00002
|
|
113 9D-1 0.00000 0.00000 0.00002
|
|
114 9D+2 -0.00001 -0.00001 0.00001 0.00002
|
|
115 9D-2 0.00001 0.00000 0.00002 0.00001 0.00003
|
|
116 4 H 1S -0.00003 0.00010 -0.00014 -0.00005 0.00004
|
|
117 2S -0.00004 0.00006 -0.00016 -0.00001 0.00015
|
|
118 3S 0.00024 0.00014 -0.00004 -0.00008 0.00007
|
|
119 4S 0.00003 0.00002 0.00000 0.00000 0.00001
|
|
120 5PX 0.00000 0.00001 -0.00001 0.00001 0.00001
|
|
121 5PY 0.00000 -0.00001 0.00003 0.00001 0.00004
|
|
122 5PZ 0.00002 0.00000 0.00001 0.00002 0.00000
|
|
123 6PX -0.00001 -0.00001 -0.00002 0.00005 0.00003
|
|
124 6PY -0.00001 -0.00004 0.00006 0.00002 0.00008
|
|
125 6PZ 0.00007 0.00002 0.00001 0.00005 0.00000
|
|
126 7PX 0.00003 0.00001 0.00000 0.00003 0.00001
|
|
127 7PY 0.00002 0.00001 0.00001 -0.00001 0.00001
|
|
128 7PZ 0.00002 0.00000 -0.00001 0.00001 0.00000
|
|
129 8D 0 -0.00001 0.00000 0.00000 -0.00001 0.00000
|
|
130 8D+1 0.00001 0.00000 0.00001 0.00001 0.00000
|
|
131 8D-1 0.00000 0.00000 -0.00001 0.00000 -0.00001
|
|
132 8D+2 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
133 8D-2 0.00000 0.00000 0.00001 0.00000 0.00002
|
|
134 9D 0 -0.00002 -0.00001 0.00000 -0.00001 0.00000
|
|
135 9D+1 0.00001 0.00000 0.00001 0.00001 0.00001
|
|
136 9D-1 0.00000 0.00001 -0.00002 -0.00001 -0.00002
|
|
137 9D+2 -0.00001 -0.00001 0.00001 0.00002 0.00001
|
|
138 9D-2 0.00000 -0.00001 0.00002 0.00001 0.00003
|
|
116 117 118 119 120
|
|
116 4 H 1S 0.03477
|
|
117 2S 0.05274 0.08728
|
|
118 3S 0.00755 0.01576 0.00633
|
|
119 4S -0.00047 -0.00059 0.00021 0.00004
|
|
120 5PX 0.00315 0.00458 0.00048 -0.00004 0.00034
|
|
121 5PY 0.00067 0.00126 0.00020 -0.00001 0.00006
|
|
122 5PZ -0.00209 -0.00281 -0.00019 0.00005 -0.00015
|
|
123 6PX 0.00666 0.01143 0.00203 -0.00006 0.00068
|
|
124 6PY 0.00111 0.00268 0.00050 -0.00003 0.00008
|
|
125 6PZ -0.00435 -0.00689 -0.00095 0.00012 -0.00023
|
|
126 7PX -0.00132 -0.00143 0.00025 0.00007 -0.00008
|
|
127 7PY -0.00088 -0.00122 0.00002 0.00003 -0.00009
|
|
128 7PZ 0.00093 0.00131 0.00007 -0.00001 0.00016
|
|
129 8D 0 -0.00009 -0.00024 -0.00007 -0.00001 -0.00003
|
|
130 8D+1 -0.00118 -0.00182 -0.00026 0.00002 -0.00009
|
|
131 8D-1 -0.00021 -0.00039 -0.00007 0.00000 -0.00001
|
|
132 8D+2 0.00084 0.00130 0.00021 -0.00001 0.00009
|
|
133 8D-2 0.00028 0.00056 0.00011 0.00000 0.00003
|
|
134 9D 0 -0.00004 -0.00015 -0.00015 -0.00002 -0.00004
|
|
135 9D+1 -0.00028 -0.00047 -0.00008 0.00001 0.00000
|
|
136 9D-1 0.00002 -0.00014 -0.00006 0.00000 0.00000
|
|
137 9D+2 0.00021 0.00047 0.00001 -0.00001 0.00004
|
|
138 9D-2 -0.00003 0.00015 0.00007 0.00000 -0.00001
|
|
121 122 123 124 125
|
|
121 5PY 0.00007
|
|
122 5PZ -0.00004 0.00021
|
|
123 6PX 0.00017 -0.00021 0.00178
|
|
124 6PY 0.00016 -0.00004 0.00039 0.00042
|
|
125 6PZ -0.00011 0.00045 -0.00053 -0.00024 0.00114
|
|
126 7PX -0.00003 0.00019 -0.00001 -0.00003 0.00039
|
|
127 7PY 0.00000 0.00006 -0.00017 -0.00001 0.00010
|
|
128 7PZ 0.00002 0.00003 0.00032 0.00003 0.00014
|
|
129 8D 0 -0.00001 -0.00003 -0.00010 -0.00002 -0.00007
|
|
130 8D+1 -0.00002 0.00009 -0.00020 -0.00004 0.00020
|
|
131 8D-1 -0.00002 0.00002 -0.00004 -0.00004 0.00005
|
|
132 8D+2 0.00001 -0.00003 0.00020 0.00001 -0.00005
|
|
133 8D-2 0.00003 -0.00001 0.00008 0.00007 -0.00003
|
|
134 9D 0 0.00001 -0.00005 -0.00011 0.00002 -0.00014
|
|
135 9D+1 0.00000 0.00004 -0.00001 -0.00001 0.00012
|
|
136 9D-1 -0.00003 -0.00001 -0.00003 -0.00008 0.00000
|
|
137 9D+2 0.00002 0.00001 0.00012 0.00005 0.00002
|
|
138 9D-2 0.00004 0.00000 0.00002 0.00010 -0.00003
|
|
126 127 128 129 130
|
|
126 7PX 0.00021
|
|
127 7PY 0.00005 0.00004
|
|
128 7PZ 0.00004 -0.00003 0.00017
|
|
129 8D 0 -0.00004 0.00000 -0.00004 0.00002
|
|
130 8D+1 0.00006 0.00003 -0.00001 0.00000 0.00004
|
|
131 8D-1 0.00001 0.00000 0.00000 0.00000 0.00001
|
|
132 8D+2 0.00000 -0.00002 0.00004 -0.00001 -0.00003
|
|
133 8D-2 0.00000 0.00000 0.00001 0.00000 -0.00001
|
|
134 9D 0 -0.00007 0.00000 -0.00006 0.00002 -0.00001
|
|
135 9D+1 0.00004 0.00001 0.00003 -0.00001 0.00002
|
|
136 9D-1 -0.00001 -0.00001 0.00000 0.00000 0.00000
|
|
137 9D+2 0.00002 -0.00001 0.00003 -0.00001 0.00000
|
|
138 9D-2 0.00000 0.00001 -0.00001 0.00000 0.00000
|
|
131 132 133 134 135
|
|
131 8D-1 0.00001
|
|
132 8D+2 0.00000 0.00003
|
|
133 8D-2 -0.00001 0.00000 0.00001
|
|
134 9D 0 -0.00001 -0.00002 0.00000 0.00004
|
|
135 9D+1 0.00000 0.00000 0.00000 -0.00002 0.00002
|
|
136 9D-1 0.00001 0.00000 -0.00001 0.00000 0.00000
|
|
137 9D+2 0.00000 0.00001 0.00001 -0.00001 0.00001
|
|
138 9D-2 -0.00001 -0.00001 0.00002 0.00001 0.00000
|
|
136 137 138
|
|
136 9D-1 0.00002
|
|
137 9D+2 -0.00001 0.00002
|
|
138 9D-2 -0.00002 0.00001 0.00003
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 O 1S 1.00032
|
|
2 2S -0.12294 0.28266
|
|
3 3S 0.01049 0.07883 0.02414
|
|
4 4S -0.08478 0.21374 0.06103 0.20406
|
|
5 5S -0.01127 0.02615 0.00762 0.03234 0.00707
|
|
6 6PX 0.00884 -0.02210 -0.00699 -0.06242 -0.01629
|
|
7 6PY -0.01075 0.02475 0.00818 0.04152 0.00984
|
|
8 6PZ 0.00666 -0.01722 -0.00544 -0.04774 -0.01126
|
|
9 7PX 0.00714 -0.02412 -0.00785 -0.07391 -0.01965
|
|
10 7PY -0.00894 0.02805 0.00967 0.05163 0.01262
|
|
11 7PZ 0.00535 -0.01895 -0.00615 -0.05673 -0.01353
|
|
12 8PX 0.00671 -0.02005 -0.00620 -0.04303 -0.01133
|
|
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134 9D 0 0.00002 -0.00001 -0.00003 -0.00004 0.00024
|
|
135 9D+1 -0.00001 -0.00001 -0.00010 -0.00006 -0.00014
|
|
136 9D-1 -0.00001 0.00002 0.00014 0.00016 0.00004
|
|
137 9D+2 0.00001 0.00000 -0.00005 -0.00001 -0.00008
|
|
138 9D-2 0.00001 -0.00002 0.00004 0.00015 0.00007
|
|
96 97 98 99 100
|
|
96 4S 0.00004
|
|
97 5PX 0.00004 0.00034
|
|
98 5PY 0.00001 0.00006 0.00007
|
|
99 5PZ 0.00005 0.00015 0.00004 0.00021
|
|
100 6PX 0.00006 0.00068 0.00017 0.00021 0.00178
|
|
101 6PY 0.00003 0.00008 0.00016 0.00004 0.00039
|
|
102 6PZ 0.00012 0.00023 0.00011 0.00045 0.00053
|
|
103 7PX -0.00007 -0.00008 -0.00003 -0.00019 -0.00001
|
|
104 7PY -0.00003 -0.00009 0.00000 -0.00006 -0.00017
|
|
105 7PZ -0.00001 -0.00016 -0.00002 0.00003 -0.00032
|
|
106 8D 0 -0.00001 0.00003 0.00001 -0.00003 0.00010
|
|
107 8D+1 -0.00002 -0.00009 -0.00002 -0.00009 -0.00020
|
|
108 8D-1 0.00000 -0.00001 -0.00002 -0.00002 -0.00004
|
|
109 8D+2 -0.00001 -0.00009 -0.00001 -0.00003 -0.00020
|
|
110 8D-2 0.00000 -0.00003 -0.00003 -0.00001 -0.00008
|
|
111 9D 0 -0.00002 0.00004 -0.00001 -0.00005 0.00011
|
|
112 9D+1 -0.00001 0.00000 0.00000 -0.00004 -0.00001
|
|
113 9D-1 0.00000 0.00000 -0.00003 0.00001 -0.00003
|
|
114 9D+2 -0.00001 -0.00004 -0.00002 0.00001 -0.00012
|
|
115 9D-2 0.00000 0.00001 -0.00004 0.00000 -0.00002
|
|
116 4 H 1S 0.00052 0.00011 0.00023 -0.00025 0.00014
|
|
117 2S 0.00081 0.00015 0.00023 -0.00031 0.00013
|
|
118 3S 0.00000 0.00005 -0.00005 -0.00053 0.00015
|
|
119 4S -0.00003 -0.00003 -0.00002 -0.00007 -0.00005
|
|
120 5PX 0.00003 0.00002 0.00002 0.00000 0.00000
|
|
121 5PY 0.00002 0.00002 -0.00004 0.00002 0.00002
|
|
122 5PZ -0.00007 0.00000 -0.00002 0.00001 -0.00001
|
|
123 6PX 0.00005 0.00000 0.00002 0.00001 -0.00007
|
|
124 6PY 0.00005 0.00005 -0.00009 0.00008 0.00010
|
|
125 6PZ -0.00017 0.00001 -0.00003 -0.00001 -0.00002
|
|
126 7PX -0.00007 -0.00003 -0.00002 -0.00004 -0.00010
|
|
127 7PY -0.00002 0.00001 -0.00002 -0.00002 0.00003
|
|
128 7PZ -0.00002 0.00007 0.00002 0.00002 0.00020
|
|
129 8D 0 0.00001 0.00000 0.00000 0.00000 0.00001
|
|
130 8D+1 -0.00003 0.00000 -0.00001 0.00000 0.00000
|
|
131 8D-1 -0.00001 -0.00001 0.00001 0.00000 -0.00001
|
|
132 8D+2 0.00000 0.00000 0.00001 -0.00001 -0.00001
|
|
133 8D-2 0.00001 0.00001 -0.00002 0.00000 0.00001
|
|
134 9D 0 0.00003 0.00000 0.00000 0.00002 0.00001
|
|
135 9D+1 -0.00002 0.00001 -0.00001 0.00000 -0.00001
|
|
136 9D-1 0.00000 -0.00001 0.00003 -0.00001 -0.00002
|
|
137 9D+2 0.00000 -0.00001 -0.00001 0.00002 -0.00005
|
|
138 9D-2 0.00001 -0.00001 -0.00004 0.00000 -0.00003
|
|
101 102 103 104 105
|
|
101 6PY 0.00042
|
|
102 6PZ 0.00024 0.00114
|
|
103 7PX -0.00003 -0.00039 0.00021
|
|
104 7PY -0.00001 -0.00010 0.00005 0.00004
|
|
105 7PZ -0.00003 0.00014 -0.00004 0.00003 0.00017
|
|
106 8D 0 0.00002 -0.00007 0.00004 0.00000 -0.00004
|
|
107 8D+1 -0.00004 -0.00020 0.00006 0.00003 0.00001
|
|
108 8D-1 -0.00004 -0.00005 0.00001 0.00000 0.00000
|
|
109 8D+2 -0.00001 -0.00005 0.00000 0.00002 0.00004
|
|
110 8D-2 -0.00007 -0.00003 0.00000 0.00000 0.00001
|
|
111 9D 0 -0.00002 -0.00014 0.00007 0.00000 -0.00006
|
|
112 9D+1 -0.00001 -0.00012 0.00004 0.00001 -0.00003
|
|
113 9D-1 -0.00008 0.00000 -0.00001 -0.00001 0.00000
|
|
114 9D+2 -0.00005 0.00002 -0.00002 0.00001 0.00003
|
|
115 9D-2 -0.00010 -0.00003 0.00000 -0.00001 -0.00001
|
|
116 4 H 1S 0.00089 -0.00044 -0.00029 -0.00002 -0.00092
|
|
117 2S 0.00126 -0.00048 -0.00062 -0.00010 -0.00164
|
|
118 3S 0.00010 -0.00134 0.00035 0.00001 -0.00073
|
|
119 4S -0.00005 -0.00017 0.00007 0.00002 -0.00002
|
|
120 5PX 0.00005 -0.00001 -0.00003 0.00001 -0.00007
|
|
121 5PY -0.00009 0.00003 -0.00002 -0.00002 -0.00002
|
|
122 5PZ -0.00008 -0.00001 0.00004 0.00002 0.00002
|
|
123 6PX 0.00010 0.00002 -0.00010 0.00003 -0.00020
|
|
124 6PY -0.00016 0.00020 -0.00008 -0.00006 -0.00004
|
|
125 6PZ -0.00020 -0.00012 0.00015 0.00007 0.00006
|
|
126 7PX -0.00008 -0.00015 0.00007 0.00004 -0.00002
|
|
127 7PY -0.00006 -0.00007 0.00004 -0.00001 -0.00001
|
|
128 7PZ 0.00004 0.00006 0.00002 0.00001 -0.00005
|
|
129 8D 0 0.00002 0.00000 0.00000 -0.00001 0.00001
|
|
130 8D+1 -0.00005 0.00000 0.00002 0.00001 0.00003
|
|
131 8D-1 0.00002 -0.00001 0.00001 0.00001 0.00001
|
|
132 8D+2 0.00003 -0.00002 0.00000 0.00001 -0.00002
|
|
133 8D-2 -0.00003 0.00001 -0.00001 -0.00001 -0.00001
|
|
134 9D 0 0.00001 0.00007 -0.00003 -0.00002 0.00002
|
|
135 9D+1 -0.00004 -0.00002 0.00001 0.00001 0.00000
|
|
136 9D-1 0.00006 -0.00001 0.00000 0.00001 0.00001
|
|
137 9D+2 -0.00002 0.00005 -0.00003 0.00001 0.00001
|
|
138 9D-2 -0.00008 0.00000 -0.00001 -0.00001 0.00000
|
|
106 107 108 109 110
|
|
106 8D 0 0.00002
|
|
107 8D+1 0.00000 0.00004
|
|
108 8D-1 0.00000 0.00001 0.00001
|
|
109 8D+2 -0.00001 0.00003 0.00000 0.00003
|
|
110 8D-2 0.00000 0.00001 0.00001 0.00000 0.00001
|
|
111 9D 0 0.00002 0.00001 0.00001 -0.00002 0.00000
|
|
112 9D+1 0.00001 0.00002 0.00000 0.00000 0.00000
|
|
113 9D-1 0.00000 0.00000 0.00001 0.00000 0.00001
|
|
114 9D+2 -0.00001 0.00000 0.00000 0.00001 0.00001
|
|
115 9D-2 0.00000 0.00000 0.00001 -0.00001 0.00002
|
|
116 4 H 1S 0.00009 0.00007 -0.00005 0.00005 -0.00010
|
|
117 2S 0.00010 0.00009 -0.00007 0.00008 -0.00011
|
|
118 3S 0.00015 0.00018 0.00004 -0.00001 -0.00001
|
|
119 4S 0.00001 0.00003 0.00001 0.00000 0.00001
|
|
120 5PX 0.00000 0.00000 -0.00001 0.00000 -0.00001
|
|
121 5PY 0.00000 -0.00001 0.00001 -0.00001 0.00002
|
|
122 5PZ 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
123 6PX -0.00001 0.00000 -0.00001 0.00001 -0.00001
|
|
124 6PY -0.00002 -0.00005 0.00002 -0.00003 0.00003
|
|
125 6PZ 0.00000 0.00000 0.00001 -0.00002 0.00001
|
|
126 7PX 0.00000 0.00002 0.00001 0.00000 0.00001
|
|
127 7PY 0.00001 0.00001 0.00001 -0.00001 0.00001
|
|
128 7PZ 0.00001 -0.00003 -0.00001 -0.00002 -0.00001
|
|
129 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
130 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
131 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
132 8D+2 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
133 8D-2 0.00000 0.00000 0.00000 -0.00001 0.00001
|
|
134 9D 0 -0.00001 -0.00001 0.00000 0.00000 0.00000
|
|
135 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
136 9D-1 0.00000 0.00001 -0.00001 0.00001 -0.00001
|
|
137 9D+2 -0.00001 -0.00001 0.00000 0.00000 0.00000
|
|
138 9D-2 0.00000 0.00000 0.00001 0.00000 0.00002
|
|
111 112 113 114 115
|
|
111 9D 0 0.00004
|
|
112 9D+1 0.00002 0.00002
|
|
113 9D-1 0.00000 0.00000 0.00002
|
|
114 9D+2 -0.00001 -0.00001 0.00001 0.00002
|
|
115 9D-2 0.00001 0.00000 0.00002 0.00001 0.00003
|
|
116 4 H 1S -0.00003 0.00010 -0.00014 -0.00005 0.00004
|
|
117 2S -0.00004 0.00006 -0.00016 -0.00001 0.00015
|
|
118 3S 0.00024 0.00014 -0.00004 -0.00008 0.00007
|
|
119 4S 0.00003 0.00002 0.00000 0.00000 0.00001
|
|
120 5PX 0.00000 0.00001 -0.00001 0.00001 0.00001
|
|
121 5PY 0.00000 -0.00001 0.00003 0.00001 0.00004
|
|
122 5PZ 0.00002 0.00000 0.00001 0.00002 0.00000
|
|
123 6PX -0.00001 -0.00001 -0.00002 0.00005 0.00003
|
|
124 6PY -0.00001 -0.00004 0.00006 0.00002 0.00008
|
|
125 6PZ 0.00007 0.00002 0.00001 0.00005 0.00000
|
|
126 7PX 0.00003 0.00001 0.00000 0.00003 0.00001
|
|
127 7PY 0.00002 0.00001 0.00001 -0.00001 0.00001
|
|
128 7PZ 0.00002 0.00000 -0.00001 0.00001 0.00000
|
|
129 8D 0 -0.00001 0.00000 0.00000 -0.00001 0.00000
|
|
130 8D+1 0.00001 0.00000 0.00001 0.00001 0.00000
|
|
131 8D-1 0.00000 0.00000 -0.00001 0.00000 -0.00001
|
|
132 8D+2 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
133 8D-2 0.00000 0.00000 0.00001 0.00000 0.00002
|
|
134 9D 0 -0.00002 -0.00001 0.00000 -0.00001 0.00000
|
|
135 9D+1 0.00001 0.00000 0.00001 0.00001 0.00001
|
|
136 9D-1 0.00000 0.00001 -0.00002 -0.00001 -0.00002
|
|
137 9D+2 -0.00001 -0.00001 0.00001 0.00002 0.00001
|
|
138 9D-2 0.00000 -0.00001 0.00002 0.00001 0.00003
|
|
116 117 118 119 120
|
|
116 4 H 1S 0.03477
|
|
117 2S 0.05274 0.08728
|
|
118 3S 0.00755 0.01576 0.00633
|
|
119 4S -0.00047 -0.00059 0.00021 0.00004
|
|
120 5PX 0.00315 0.00458 0.00048 -0.00004 0.00034
|
|
121 5PY 0.00067 0.00126 0.00020 -0.00001 0.00006
|
|
122 5PZ -0.00209 -0.00281 -0.00019 0.00005 -0.00015
|
|
123 6PX 0.00666 0.01143 0.00203 -0.00006 0.00068
|
|
124 6PY 0.00111 0.00268 0.00050 -0.00003 0.00008
|
|
125 6PZ -0.00435 -0.00689 -0.00095 0.00012 -0.00023
|
|
126 7PX -0.00132 -0.00143 0.00025 0.00007 -0.00008
|
|
127 7PY -0.00088 -0.00122 0.00002 0.00003 -0.00009
|
|
128 7PZ 0.00093 0.00131 0.00007 -0.00001 0.00016
|
|
129 8D 0 -0.00009 -0.00024 -0.00007 -0.00001 -0.00003
|
|
130 8D+1 -0.00118 -0.00182 -0.00026 0.00002 -0.00009
|
|
131 8D-1 -0.00021 -0.00039 -0.00007 0.00000 -0.00001
|
|
132 8D+2 0.00084 0.00130 0.00021 -0.00001 0.00009
|
|
133 8D-2 0.00028 0.00056 0.00011 0.00000 0.00003
|
|
134 9D 0 -0.00004 -0.00015 -0.00015 -0.00002 -0.00004
|
|
135 9D+1 -0.00028 -0.00047 -0.00008 0.00001 0.00000
|
|
136 9D-1 0.00002 -0.00014 -0.00006 0.00000 0.00000
|
|
137 9D+2 0.00021 0.00047 0.00001 -0.00001 0.00004
|
|
138 9D-2 -0.00003 0.00015 0.00007 0.00000 -0.00001
|
|
121 122 123 124 125
|
|
121 5PY 0.00007
|
|
122 5PZ -0.00004 0.00021
|
|
123 6PX 0.00017 -0.00021 0.00178
|
|
124 6PY 0.00016 -0.00004 0.00039 0.00042
|
|
125 6PZ -0.00011 0.00045 -0.00053 -0.00024 0.00114
|
|
126 7PX -0.00003 0.00019 -0.00001 -0.00003 0.00039
|
|
127 7PY 0.00000 0.00006 -0.00017 -0.00001 0.00010
|
|
128 7PZ 0.00002 0.00003 0.00032 0.00003 0.00014
|
|
129 8D 0 -0.00001 -0.00003 -0.00010 -0.00002 -0.00007
|
|
130 8D+1 -0.00002 0.00009 -0.00020 -0.00004 0.00020
|
|
131 8D-1 -0.00002 0.00002 -0.00004 -0.00004 0.00005
|
|
132 8D+2 0.00001 -0.00003 0.00020 0.00001 -0.00005
|
|
133 8D-2 0.00003 -0.00001 0.00008 0.00007 -0.00003
|
|
134 9D 0 0.00001 -0.00005 -0.00011 0.00002 -0.00014
|
|
135 9D+1 0.00000 0.00004 -0.00001 -0.00001 0.00012
|
|
136 9D-1 -0.00003 -0.00001 -0.00003 -0.00008 0.00000
|
|
137 9D+2 0.00002 0.00001 0.00012 0.00005 0.00002
|
|
138 9D-2 0.00004 0.00000 0.00002 0.00010 -0.00003
|
|
126 127 128 129 130
|
|
126 7PX 0.00021
|
|
127 7PY 0.00005 0.00004
|
|
128 7PZ 0.00004 -0.00003 0.00017
|
|
129 8D 0 -0.00004 0.00000 -0.00004 0.00002
|
|
130 8D+1 0.00006 0.00003 -0.00001 0.00000 0.00004
|
|
131 8D-1 0.00001 0.00000 0.00000 0.00000 0.00001
|
|
132 8D+2 0.00000 -0.00002 0.00004 -0.00001 -0.00003
|
|
133 8D-2 0.00000 0.00000 0.00001 0.00000 -0.00001
|
|
134 9D 0 -0.00007 0.00000 -0.00006 0.00002 -0.00001
|
|
135 9D+1 0.00004 0.00001 0.00003 -0.00001 0.00002
|
|
136 9D-1 -0.00001 -0.00001 0.00000 0.00000 0.00000
|
|
137 9D+2 0.00002 -0.00001 0.00003 -0.00001 0.00000
|
|
138 9D-2 0.00000 0.00001 -0.00001 0.00000 0.00000
|
|
131 132 133 134 135
|
|
131 8D-1 0.00001
|
|
132 8D+2 0.00000 0.00003
|
|
133 8D-2 -0.00001 0.00000 0.00001
|
|
134 9D 0 -0.00001 -0.00002 0.00000 0.00004
|
|
135 9D+1 0.00000 0.00000 0.00000 -0.00002 0.00002
|
|
136 9D-1 0.00001 0.00000 -0.00001 0.00000 0.00000
|
|
137 9D+2 0.00000 0.00001 0.00001 -0.00001 0.00001
|
|
138 9D-2 -0.00001 -0.00001 0.00002 0.00001 0.00000
|
|
136 137 138
|
|
136 9D-1 0.00002
|
|
137 9D+2 -0.00001 0.00002
|
|
138 9D-2 -0.00002 0.00001 0.00003
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 O 1S 2.00064
|
|
2 2S -0.02523 0.56533
|
|
3 3S 0.01112 0.11896 0.04829
|
|
4 4S -0.02506 0.35456 0.06388 0.40812
|
|
5 5S -0.00142 0.02445 0.00377 0.05066 0.01415
|
|
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 2 O 1S 0.00000 0.00002 0.00000 0.00064 0.00022
|
|
48 2S 0.00002 -0.00224 -0.00023 -0.01349 -0.00212
|
|
49 3S 0.00000 -0.00023 -0.00001 -0.00196 -0.00028
|
|
50 4S 0.00064 -0.01349 -0.00196 -0.03323 -0.00680
|
|
51 5S 0.00022 -0.00212 -0.00028 -0.00680 -0.00197
|
|
52 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 6PY 0.00000 0.00077 0.00001 -0.00078 -0.00027
|
|
54 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 7PY -0.00015 0.00666 0.00050 -0.00461 -0.00158
|
|
57 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
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98 5PY 0.00000 0.00000 0.00014
|
|
99 5PZ 0.00000 0.00000 0.00000 0.00042
|
|
100 6PX 0.00000 0.00084 0.00000 0.00000 0.00357
|
|
101 6PY 0.00000 0.00000 0.00020 0.00000 0.00000
|
|
102 6PZ 0.00000 0.00000 0.00000 0.00055 0.00000
|
|
103 7PX 0.00000 -0.00003 0.00000 0.00000 -0.00002
|
|
104 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
105 7PZ 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
106 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
107 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 4 H 1S 0.00009 0.00000 0.00000 0.00000 0.00000
|
|
117 2S 0.00037 0.00000 0.00000 0.00000 -0.00001
|
|
118 3S 0.00000 0.00000 0.00000 0.00000 -0.00003
|
|
119 4S -0.00005 0.00000 0.00000 0.00000 0.00000
|
|
120 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
121 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
122 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
123 6PX 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
124 6PY 0.00001 0.00000 0.00000 0.00000 -0.00002
|
|
125 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
126 7PX -0.00003 0.00000 0.00000 0.00000 0.00001
|
|
127 7PY -0.00001 0.00000 0.00000 0.00000 -0.00001
|
|
128 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
129 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
130 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
131 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
132 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
133 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
134 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
135 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
136 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
137 9D+2 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
138 9D-2 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
101 102 103 104 105
|
|
101 6PY 0.00083
|
|
102 6PZ 0.00000 0.00228
|
|
103 7PX 0.00000 0.00000 0.00042
|
|
104 7PY -0.00001 0.00000 0.00000 0.00008
|
|
105 7PZ 0.00000 0.00016 0.00000 0.00000 0.00034
|
|
106 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
107 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 4 H 1S -0.00001 0.00000 0.00006 0.00000 0.00000
|
|
117 2S -0.00013 0.00000 0.00029 0.00005 0.00000
|
|
118 3S -0.00002 0.00000 -0.00023 -0.00001 0.00000
|
|
119 4S 0.00001 0.00000 -0.00003 -0.00001 0.00000
|
|
120 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
121 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
122 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
123 6PX -0.00002 0.00000 0.00001 -0.00001 0.00000
|
|
124 6PY 0.00002 0.00000 0.00003 0.00001 0.00000
|
|
125 6PZ 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
126 7PX 0.00003 0.00000 0.00000 -0.00003 0.00000
|
|
127 7PY 0.00001 0.00000 -0.00003 0.00000 0.00000
|
|
128 7PZ 0.00000 0.00001 0.00000 0.00000 -0.00004
|
|
129 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
130 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
131 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
132 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
133 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
134 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
135 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
136 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
137 9D+2 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
138 9D-2 0.00003 0.00000 0.00000 0.00000 0.00000
|
|
106 107 108 109 110
|
|
106 8D 0 0.00003
|
|
107 8D+1 0.00000 0.00009
|
|
108 8D-1 0.00000 0.00000 0.00001
|
|
109 8D+2 0.00000 0.00000 0.00000 0.00005
|
|
110 8D-2 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
111 9D 0 0.00002 0.00000 0.00000 0.00000 0.00000
|
|
112 9D+1 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
113 9D-1 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
114 9D+2 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
115 9D-2 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
116 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
117 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
118 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
119 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
120 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
121 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
122 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
123 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
124 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
125 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
126 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
127 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
128 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
129 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
130 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
131 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
132 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
133 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
134 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
135 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
136 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
137 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
138 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 112 113 114 115
|
|
111 9D 0 0.00008
|
|
112 9D+1 0.00000 0.00003
|
|
113 9D-1 0.00000 0.00000 0.00004
|
|
114 9D+2 0.00000 0.00000 0.00000 0.00004
|
|
115 9D-2 0.00000 0.00000 0.00000 0.00000 0.00006
|
|
116 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
117 2S 0.00001 0.00000 0.00000 0.00000 0.00005
|
|
118 3S -0.00005 0.00000 0.00000 0.00000 0.00002
|
|
119 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
120 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
121 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
122 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
123 6PX 0.00000 0.00000 0.00000 -0.00001 0.00001
|
|
124 6PY 0.00000 0.00000 0.00000 0.00000 0.00003
|
|
125 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
126 7PX 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
127 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
128 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
129 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
130 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
131 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
132 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
133 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
134 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
135 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
136 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
137 9D+2 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
138 9D-2 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
116 117 118 119 120
|
|
116 4 H 1S 0.06954
|
|
117 2S 0.07449 0.17456
|
|
118 3S 0.00564 0.02487 0.01267
|
|
119 4S -0.00014 -0.00044 0.00029 0.00008
|
|
120 5PX 0.00000 0.00000 0.00000 0.00000 0.00068
|
|
121 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
122 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
123 6PX 0.00000 0.00000 0.00000 0.00000 0.00084
|
|
124 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
125 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
126 7PX 0.00000 0.00000 0.00000 0.00000 -0.00003
|
|
127 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
128 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
129 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
130 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
131 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
132 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
133 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
134 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
135 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
136 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
137 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
138 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
121 122 123 124 125
|
|
121 5PY 0.00014
|
|
122 5PZ 0.00000 0.00042
|
|
123 6PX 0.00000 0.00000 0.00357
|
|
124 6PY 0.00020 0.00000 0.00000 0.00083
|
|
125 6PZ 0.00000 0.00055 0.00000 0.00000 0.00228
|
|
126 7PX 0.00000 0.00000 -0.00002 0.00000 0.00000
|
|
127 7PY 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
128 7PZ 0.00000 0.00001 0.00000 0.00000 0.00016
|
|
129 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
130 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
131 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
132 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
133 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
134 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
135 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
136 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
137 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
138 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
126 127 128 129 130
|
|
126 7PX 0.00042
|
|
127 7PY 0.00000 0.00008
|
|
128 7PZ 0.00000 0.00000 0.00034
|
|
129 8D 0 0.00000 0.00000 0.00000 0.00003
|
|
130 8D+1 0.00000 0.00000 0.00000 0.00000 0.00009
|
|
131 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
132 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
133 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
134 9D 0 0.00000 0.00000 0.00000 0.00002 0.00000
|
|
135 9D+1 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
136 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
137 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
138 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
131 132 133 134 135
|
|
131 8D-1 0.00001
|
|
132 8D+2 0.00000 0.00005
|
|
133 8D-2 0.00000 0.00000 0.00002
|
|
134 9D 0 0.00000 0.00000 0.00000 0.00008
|
|
135 9D+1 0.00000 0.00000 0.00000 0.00000 0.00003
|
|
136 9D-1 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
137 9D+2 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
138 9D-2 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
136 137 138
|
|
136 9D-1 0.00004
|
|
137 9D+2 0.00000 0.00004
|
|
138 9D-2 0.00000 0.00000 0.00006
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 O 1S 1.96267 0.98133 0.98133 0.00000
|
|
2 2S 1.01297 0.50648 0.50648 0.00000
|
|
3 3S 0.24000 0.12000 0.12000 0.00000
|
|
4 4S 0.63832 0.31916 0.31916 0.00000
|
|
5 5S 0.04439 0.02219 0.02219 0.00000
|
|
6 6PX 0.44923 0.22462 0.22462 0.00000
|
|
7 6PY 0.26054 0.13027 0.13027 0.00000
|
|
8 6PZ 0.50199 0.25100 0.25100 0.00000
|
|
9 7PX 0.74770 0.37385 0.37385 0.00000
|
|
10 7PY 0.50806 0.25403 0.25403 0.00000
|
|
11 7PZ 0.82053 0.41026 0.41026 0.00000
|
|
12 8PX 0.37168 0.18584 0.18584 0.00000
|
|
13 8PY 0.22748 0.11374 0.11374 0.00000
|
|
14 8PZ 0.42347 0.21173 0.21173 0.00000
|
|
15 9PX 0.01299 0.00649 0.00649 0.00000
|
|
16 9PY 0.00165 0.00082 0.00082 0.00000
|
|
17 9PZ 0.01563 0.00782 0.00782 0.00000
|
|
18 10D 0 0.00041 0.00021 0.00021 0.00000
|
|
19 10D+1 0.00095 0.00048 0.00048 0.00000
|
|
20 10D-1 0.00031 0.00015 0.00015 0.00000
|
|
21 10D+2 0.00150 0.00075 0.00075 0.00000
|
|
22 10D-2 0.00030 0.00015 0.00015 0.00000
|
|
23 11D 0 0.00399 0.00200 0.00200 0.00000
|
|
24 11D+1 0.00504 0.00252 0.00252 0.00000
|
|
25 11D-1 0.00592 0.00296 0.00296 0.00000
|
|
26 11D+2 0.01463 0.00732 0.00732 0.00000
|
|
27 11D-2 0.00522 0.00261 0.00261 0.00000
|
|
28 12D 0 -0.00022 -0.00011 -0.00011 0.00000
|
|
29 12D+1 -0.00027 -0.00013 -0.00013 0.00000
|
|
30 12D-1 -0.00020 -0.00010 -0.00010 0.00000
|
|
31 12D+2 -0.00058 -0.00029 -0.00029 0.00000
|
|
32 12D-2 -0.00353 -0.00176 -0.00176 0.00000
|
|
33 13F 0 0.00020 0.00010 0.00010 0.00000
|
|
34 13F+1 0.00010 0.00005 0.00005 0.00000
|
|
35 13F-1 0.00029 0.00014 0.00014 0.00000
|
|
36 13F+2 0.00030 0.00015 0.00015 0.00000
|
|
37 13F-2 0.00006 0.00003 0.00003 0.00000
|
|
38 13F+3 0.00019 0.00010 0.00010 0.00000
|
|
39 13F-3 0.00039 0.00019 0.00019 0.00000
|
|
40 14F 0 0.00081 0.00041 0.00041 0.00000
|
|
41 14F+1 0.00017 0.00008 0.00008 0.00000
|
|
42 14F-1 0.00076 0.00038 0.00038 0.00000
|
|
43 14F+2 0.00172 0.00086 0.00086 0.00000
|
|
44 14F-2 -0.00009 -0.00005 -0.00005 0.00000
|
|
45 14F+3 0.00190 0.00095 0.00095 0.00000
|
|
46 14F-3 0.00099 0.00050 0.00050 0.00000
|
|
47 2 O 1S 1.96267 0.98133 0.98133 0.00000
|
|
48 2S 1.01297 0.50648 0.50648 0.00000
|
|
49 3S 0.24000 0.12000 0.12000 0.00000
|
|
50 4S 0.63832 0.31916 0.31916 0.00000
|
|
51 5S 0.04439 0.02219 0.02219 0.00000
|
|
52 6PX 0.44923 0.22462 0.22462 0.00000
|
|
53 6PY 0.26054 0.13027 0.13027 0.00000
|
|
54 6PZ 0.50199 0.25100 0.25100 0.00000
|
|
55 7PX 0.74770 0.37385 0.37385 0.00000
|
|
56 7PY 0.50806 0.25403 0.25403 0.00000
|
|
57 7PZ 0.82053 0.41026 0.41026 0.00000
|
|
58 8PX 0.37168 0.18584 0.18584 0.00000
|
|
59 8PY 0.22748 0.11374 0.11374 0.00000
|
|
60 8PZ 0.42347 0.21173 0.21173 0.00000
|
|
61 9PX 0.01299 0.00649 0.00649 0.00000
|
|
62 9PY 0.00165 0.00082 0.00082 0.00000
|
|
63 9PZ 0.01563 0.00782 0.00782 0.00000
|
|
64 10D 0 0.00041 0.00021 0.00021 0.00000
|
|
65 10D+1 0.00095 0.00048 0.00048 0.00000
|
|
66 10D-1 0.00031 0.00015 0.00015 0.00000
|
|
67 10D+2 0.00150 0.00075 0.00075 0.00000
|
|
68 10D-2 0.00030 0.00015 0.00015 0.00000
|
|
69 11D 0 0.00399 0.00200 0.00200 0.00000
|
|
70 11D+1 0.00504 0.00252 0.00252 0.00000
|
|
71 11D-1 0.00592 0.00296 0.00296 0.00000
|
|
72 11D+2 0.01463 0.00732 0.00732 0.00000
|
|
73 11D-2 0.00522 0.00261 0.00261 0.00000
|
|
74 12D 0 -0.00022 -0.00011 -0.00011 0.00000
|
|
75 12D+1 -0.00027 -0.00013 -0.00013 0.00000
|
|
76 12D-1 -0.00020 -0.00010 -0.00010 0.00000
|
|
77 12D+2 -0.00058 -0.00029 -0.00029 0.00000
|
|
78 12D-2 -0.00353 -0.00176 -0.00176 0.00000
|
|
79 13F 0 0.00020 0.00010 0.00010 0.00000
|
|
80 13F+1 0.00010 0.00005 0.00005 0.00000
|
|
81 13F-1 0.00029 0.00014 0.00014 0.00000
|
|
82 13F+2 0.00030 0.00015 0.00015 0.00000
|
|
83 13F-2 0.00006 0.00003 0.00003 0.00000
|
|
84 13F+3 0.00019 0.00010 0.00010 0.00000
|
|
85 13F-3 0.00039 0.00019 0.00019 0.00000
|
|
86 14F 0 0.00081 0.00041 0.00041 0.00000
|
|
87 14F+1 0.00017 0.00008 0.00008 0.00000
|
|
88 14F-1 0.00076 0.00038 0.00038 0.00000
|
|
89 14F+2 0.00172 0.00086 0.00086 0.00000
|
|
90 14F-2 -0.00009 -0.00005 -0.00005 0.00000
|
|
91 14F+3 0.00190 0.00095 0.00095 0.00000
|
|
92 14F-3 0.00099 0.00050 0.00050 0.00000
|
|
93 3 H 1S 0.24909 0.12454 0.12454 0.00000
|
|
94 2S 0.39071 0.19536 0.19536 0.00000
|
|
95 3S -0.01107 -0.00553 -0.00553 0.00000
|
|
96 4S -0.00168 -0.00084 -0.00084 0.00000
|
|
97 5PX 0.01045 0.00522 0.00522 0.00000
|
|
98 5PY 0.00260 0.00130 0.00130 0.00000
|
|
99 5PZ 0.00708 0.00354 0.00354 0.00000
|
|
100 6PX 0.01474 0.00737 0.00737 0.00000
|
|
101 6PY 0.01514 0.00757 0.00757 0.00000
|
|
102 6PZ 0.01999 0.01000 0.01000 0.00000
|
|
103 7PX 0.00152 0.00076 0.00076 0.00000
|
|
104 7PY -0.00028 -0.00014 -0.00014 0.00000
|
|
105 7PZ 0.00365 0.00183 0.00183 0.00000
|
|
106 8D 0 0.00189 0.00094 0.00094 0.00000
|
|
107 8D+1 0.00191 0.00096 0.00096 0.00000
|
|
108 8D-1 0.00058 0.00029 0.00029 0.00000
|
|
109 8D+2 0.00166 0.00083 0.00083 0.00000
|
|
110 8D-2 0.00125 0.00062 0.00062 0.00000
|
|
111 9D 0 0.00439 0.00219 0.00219 0.00000
|
|
112 9D+1 0.00003 0.00001 0.00001 0.00000
|
|
113 9D-1 0.00199 0.00099 0.00099 0.00000
|
|
114 9D+2 -0.00026 -0.00013 -0.00013 0.00000
|
|
115 9D-2 0.00406 0.00203 0.00203 0.00000
|
|
116 4 H 1S 0.24909 0.12454 0.12454 0.00000
|
|
117 2S 0.39071 0.19536 0.19536 0.00000
|
|
118 3S -0.01107 -0.00553 -0.00553 0.00000
|
|
119 4S -0.00168 -0.00084 -0.00084 0.00000
|
|
120 5PX 0.01045 0.00522 0.00522 0.00000
|
|
121 5PY 0.00260 0.00130 0.00130 0.00000
|
|
122 5PZ 0.00708 0.00354 0.00354 0.00000
|
|
123 6PX 0.01474 0.00737 0.00737 0.00000
|
|
124 6PY 0.01514 0.00757 0.00757 0.00000
|
|
125 6PZ 0.01999 0.01000 0.01000 0.00000
|
|
126 7PX 0.00152 0.00076 0.00076 0.00000
|
|
127 7PY -0.00028 -0.00014 -0.00014 0.00000
|
|
128 7PZ 0.00365 0.00183 0.00183 0.00000
|
|
129 8D 0 0.00189 0.00094 0.00094 0.00000
|
|
130 8D+1 0.00191 0.00096 0.00096 0.00000
|
|
131 8D-1 0.00058 0.00029 0.00029 0.00000
|
|
132 8D+2 0.00166 0.00083 0.00083 0.00000
|
|
133 8D-2 0.00125 0.00062 0.00062 0.00000
|
|
134 9D 0 0.00439 0.00219 0.00219 0.00000
|
|
135 9D+1 0.00003 0.00001 0.00001 0.00000
|
|
136 9D-1 0.00199 0.00099 0.00099 0.00000
|
|
137 9D+2 -0.00026 -0.00013 -0.00013 0.00000
|
|
138 9D-2 0.00406 0.00203 0.00203 0.00000
|
|
Condensed to atoms (all electrons):
|
|
1 2 3 4
|
|
1 O 8.132731 -0.087400 0.245875 -0.010639
|
|
2 O -0.087400 8.132731 -0.010639 0.245875
|
|
3 H 0.245875 -0.010639 0.479061 0.005135
|
|
4 H -0.010639 0.245875 0.005135 0.479061
|
|
Atomic-Atomic Spin Densities.
|
|
1 2 3 4
|
|
1 O 0.000000 0.000000 0.000000 0.000000
|
|
2 O 0.000000 0.000000 0.000000 0.000000
|
|
3 H 0.000000 0.000000 0.000000 0.000000
|
|
4 H 0.000000 0.000000 0.000000 0.000000
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 O -0.280568 0.000000
|
|
2 O -0.280568 0.000000
|
|
3 H 0.280568 0.000000
|
|
4 H 0.280568 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 0.000000 0.000000
|
|
2 O 0.000000 0.000000
|
|
Electronic spatial extent (au): <R**2>= 66.0807
|
|
Charge= 0.0000 electrons
|
|
Dipole moment (field-independent basis, Debye):
|
|
X= 0.0000 Y= 0.0000 Z= 1.8831 Tot= 1.8831
|
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -9.5185 YY= -11.4411 ZZ= -11.6134
|
|
XY= 3.0499 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= 1.3392 YY= -0.5834 ZZ= -0.7558
|
|
XY= 3.0499 XZ= 0.0000 YZ= 0.0000
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
|
XXX= 0.0000 YYY= 0.0000 ZZZ= 1.1136 XYY= 0.0000
|
|
XXY= 0.0000 XXZ= 1.6067 XZZ= 0.0000 YZZ= 0.0000
|
|
YYZ= 2.0135 XYZ= 1.8177
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|
XXXX= -10.1496 YYYY= -45.2334 ZZZZ= -10.8987 XXXY= 0.4567
|
|
XXXZ= 0.0000 YYYX= 1.3063 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -8.3910 XXZZ= -3.1288 YYZZ= -9.9419
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.1678
|
|
N-N= 3.690322761405D+01 E-N=-4.320390920413D+02 KE= 1.505639630093D+02
|
|
Symmetry A KE= 7.702439685607D+01
|
|
Symmetry B KE= 7.353956615326D+01
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 O -20.633398 29.197484
|
|
2 O -20.633110 29.199576
|
|
3 O -1.478698 2.578473
|
|
4 O -1.214461 2.914850
|
|
5 O -0.716277 1.977563
|
|
6 O -0.711594 2.072842
|
|
7 O -0.611641 2.262656
|
|
8 O -0.518463 2.496023
|
|
9 O -0.487510 2.582515
|
|
10 V 0.032542 0.100637
|
|
11 V 0.041718 0.097995
|
|
12 V 0.110632 0.289712
|
|
13 V 0.131759 0.250665
|
|
14 V 0.157526 0.542230
|
|
15 V 0.170280 0.324935
|
|
16 V 0.187304 0.312386
|
|
17 V 0.194161 0.264479
|
|
18 V 0.199182 0.275674
|
|
19 V 0.226393 0.375426
|
|
20 V 0.251396 0.316843
|
|
21 V 0.275577 2.081724
|
|
22 V 0.323291 0.452153
|
|
23 V 0.342293 0.445709
|
|
24 V 0.343943 0.462011
|
|
25 V 0.369815 0.558235
|
|
26 V 0.372332 0.972232
|
|
27 V 0.434439 0.997610
|
|
28 V 0.450516 1.211581
|
|
29 V 0.616391 0.926393
|
|
30 V 0.644480 0.898671
|
|
31 V 0.699573 0.846715
|
|
32 V 0.723415 1.005544
|
|
33 V 0.765325 0.977058
|
|
34 V 0.781316 1.145633
|
|
35 V 0.786811 1.183535
|
|
36 V 0.795270 0.976871
|
|
37 V 0.806246 1.216602
|
|
38 V 0.836722 1.329164
|
|
39 V 0.863089 1.014228
|
|
40 V 0.902667 0.986187
|
|
41 V 0.935022 1.042034
|
|
42 V 0.938631 1.237207
|
|
43 V 0.955210 1.231369
|
|
44 V 0.990500 1.675925
|
|
45 V 0.998498 1.798434
|
|
46 V 1.013792 1.235104
|
|
47 V 1.017831 1.417843
|
|
48 V 1.025957 1.439700
|
|
49 V 1.048199 1.327879
|
|
50 V 1.103974 1.636463
|
|
51 V 1.156483 1.706591
|
|
52 V 1.238180 1.392387
|
|
53 V 1.308602 1.671107
|
|
54 V 1.352494 1.642710
|
|
55 V 1.378365 1.832485
|
|
56 V 1.449822 2.015985
|
|
57 V 1.527423 1.833327
|
|
58 V 1.546366 1.919149
|
|
59 V 1.565403 1.847847
|
|
60 V 1.676681 2.363754
|
|
61 V 1.831642 2.468965
|
|
62 V 1.940395 2.790264
|
|
63 V 1.993571 3.021215
|
|
64 V 2.030563 2.526193
|
|
65 V 2.117066 2.700877
|
|
66 V 2.119714 2.720544
|
|
67 V 2.241676 2.734117
|
|
68 V 2.248507 2.832927
|
|
69 V 2.265562 2.906436
|
|
70 V 2.309287 2.805196
|
|
71 V 2.363788 2.853941
|
|
72 V 2.392672 2.775555
|
|
73 V 2.438719 2.998358
|
|
74 V 2.490357 2.812273
|
|
75 V 2.534105 3.094893
|
|
76 V 2.574053 3.231163
|
|
77 V 2.591256 3.169422
|
|
78 V 2.650766 3.084056
|
|
79 V 2.711453 3.340632
|
|
80 V 2.724822 3.132775
|
|
81 V 2.791414 3.197871
|
|
82 V 2.813032 3.177756
|
|
83 V 2.935548 3.397934
|
|
84 V 2.939030 3.715402
|
|
85 V 3.156845 4.661238
|
|
86 V 3.199785 4.865014
|
|
87 V 3.216425 4.093965
|
|
88 V 3.282549 3.996463
|
|
89 V 3.724864 4.770367
|
|
90 V 3.814356 4.867351
|
|
91 V 4.110465 4.468784
|
|
92 V 4.166705 7.258339
|
|
93 V 4.208149 5.653666
|
|
94 V 4.225932 5.324764
|
|
95 V 4.270931 6.807645
|
|
96 V 4.323094 5.051120
|
|
97 V 4.443612 6.966356
|
|
98 V 4.461110 6.080747
|
|
99 V 4.473093 5.367444
|
|
100 V 4.553312 5.209946
|
|
101 V 4.734640 6.213944
|
|
102 V 4.762125 7.982495
|
|
103 V 4.909055 6.903914
|
|
104 V 5.050921 6.105853
|
|
105 V 5.198050 6.995271
|
|
106 V 5.293077 6.875807
|
|
107 V 5.302829 7.150430
|
|
108 V 5.416777 7.286149
|
|
109 V 5.418509 7.081214
|
|
110 V 5.835926 9.198418
|
|
111 V 6.179029 8.559670
|
|
112 V 6.373846 8.717494
|
|
113 V 6.395514 7.648853
|
|
114 V 6.470102 7.679088
|
|
115 V 6.620307 7.781129
|
|
116 V 6.648933 7.697252
|
|
117 V 6.740386 7.755095
|
|
118 V 6.930139 8.379401
|
|
119 V 6.949541 8.279233
|
|
120 V 7.080294 8.296024
|
|
121 V 7.175858 9.342467
|
|
122 V 7.193276 8.924246
|
|
123 V 7.220170 8.360219
|
|
124 V 7.236203 8.920823
|
|
125 V 7.249951 9.180824
|
|
126 V 7.260696 9.717260
|
|
127 V 7.284512 9.733748
|
|
128 V 7.342612 9.712868
|
|
129 V 7.423006 10.336698
|
|
130 V 7.551327 9.849000
|
|
131 V 7.584445 9.830857
|
|
132 V 7.827749 10.272619
|
|
133 V 8.017186 10.356476
|
|
134 V 8.157724 11.300096
|
|
135 V 8.464416 11.330519
|
|
136 V 8.544068 11.204684
|
|
137 V 14.281245 36.718951
|
|
138 V 15.364338 40.244269
|
|
Total kinetic energy from orbitals= 1.505639630093D+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 O(17) 0.00000 0.00000 0.00000 0.00000
|
|
3 H(1) 0.00000 0.00000 0.00000 0.00000
|
|
4 H(1) 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
|
|
4 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
|
|
4 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 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
|
|
3 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
|
|
4 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
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
|
|
No NMR shielding tensors so no spin-rotation constants.
|
|
Leave Link 601 at Fri Apr 5 06:16:02 2019, MaxMem= 13421772800 cpu: 13.7
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
|
1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVTZ\H2O2\LOOS\05-Apr-2019
|
|
\0\\#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint\\G2\\0,1\O\O,1,1.4458278
|
|
4\H,1,0.9672488,2,100.44937014\H,2,0.9672488,1,100.44937014,3,112.3367
|
|
9746,0\\Version=ES64L-G09RevD.01\State=1-A\HF=-150.8394883\MP2=-151.34
|
|
79341\MP3=-151.3496005\PUHF=-150.8394883\PMP2-0=-151.3479341\MP4SDQ=-1
|
|
51.3553647\CCSD=-151.3541168\CCSD(T)=-151.3741931\RMSD=4.346e-09\PG=C0
|
|
2 [X(H2O2)]\\@
|
|
|
|
|
|
The chemist is a guest at the physicist's table and
|
|
frequently dines well.
|
|
-- Richard Bersohn
|
|
Job cpu time: 0 days 4 hours 39 minutes 20.7 seconds.
|
|
File lengths (MBytes): RWF= 625 Int= 0 D2E= 0 Chk= 3 Scr= 1
|
|
Normal termination of Gaussian 09 at Fri Apr 5 06:16:02 2019.
|