18788 lines
1.3 MiB
Plaintext
18788 lines
1.3 MiB
Plaintext
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Entering Gaussian System, Link 0=g09
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Input=H3COH.inp
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Output=H3COH.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42959/Gau-126426.inp" -scrdir="/mnt/beegfs/tmpdir/42959/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 126427.
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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 06:21:27 2019, MaxMem= 13421772800 cpu: 2.1
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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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C
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O 1 AB
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H 1 AH3 2 H3AB
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H 2 BH9 1 H9BA 3 180. 0
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X 1 1. 2 BAH12 3 180. 0
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H 1 AH1 5 H1AH2 2 90. 0
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H 1 AH1 5 H1AH2 2 -90. 0
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Variables:
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AB 1.41527
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AH1 1.10037
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AH3 1.09348
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BH9 0.96129
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H1AH2 54.13726
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BAH12 131.3151
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H3AB 106.94071
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H9BA 107.85114
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NAtoms= 6 NQM= 6 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 5 6
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IAtWgt= 12 16 1 1 1 1
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AtmWgt= 12.0000000 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250
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NucSpn= 0 0 1 1 1 1
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AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460
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AtZNuc= 6.0000000 8.0000000 1.0000000 1.0000000 1.0000000 1.0000000
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Leave Link 101 at Fri Apr 5 06:21:27 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 6 0 0.000000 0.000000 0.000000
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2 8 0 0.000000 0.000000 1.415268
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3 1 0 1.046033 0.000000 -0.318621
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4 1 0 -0.915011 0.000000 1.709947
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5 1 0 -0.484190 -0.891768 -0.425597
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6 1 0 -0.484190 0.891768 -0.425597
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---------------------------------------------------------------------
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Distance matrix (angstroms):
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1 2 3 4 5
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1 C 0.000000
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2 O 1.415268 0.000000
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3 H 1.093482 2.024983 0.000000
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4 H 1.939372 0.961292 2.821486 0.000000
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5 H 1.100374 2.102017 1.774338 2.354019 0.000000
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6 H 1.100374 2.102017 1.774338 2.354019 1.783537
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6
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6 H 0.000000
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Stoichiometry CH4O
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Framework group CS[SG(CH2O),X(H2)]
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Deg. of freedom 8
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Full point group CS NOp 2
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Largest Abelian subgroup CS NOp 2
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Largest concise Abelian subgroup CS 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 6 0 -0.046520 0.659015 0.000000
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2 8 0 -0.046520 -0.756253 0.000000
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3 1 0 -1.092552 0.977636 0.000000
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4 1 0 0.868491 -1.050932 0.000000
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5 1 0 0.437670 1.084612 0.891768
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6 1 0 0.437670 1.084612 -0.891768
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---------------------------------------------------------------------
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Rotational constants (GHZ): 127.8905549 24.8667390 23.9865672
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Leave Link 202 at Fri Apr 5 06:21:27 2019, MaxMem= 13421772800 cpu: 0.8
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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 104 were deleted.
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AO basis set (Overlap normalization):
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Atom C1 Shell 1 S 7 bf 1 - 1 -0.087909850439 1.245358447892 0.000000000000
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0.8236000000D+04 0.5419783203D-03
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0.1235000000D+04 0.4192873817D-02
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0.2808000000D+03 0.2152216205D-01
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0.7927000000D+02 0.8353432195D-01
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0.2559000000D+02 0.2395828457D+00
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0.8997000000D+01 0.4428528419D+00
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0.3319000000D+01 0.3517995618D+00
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Atom C1 Shell 2 S 6 bf 2 - 2 -0.087909850439 1.245358447892 0.000000000000
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0.2808000000D+03 -0.5949224937D-04
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0.7927000000D+02 -0.1148158310D-02
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0.2559000000D+02 -0.1001913745D-01
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0.8997000000D+01 -0.6121949230D-01
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0.3319000000D+01 -0.1732698541D+00
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0.3643000000D+00 0.1072915192D+01
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Atom C1 Shell 3 S 1 bf 3 - 3 -0.087909850439 1.245358447892 0.000000000000
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0.9059000000D+00 0.1000000000D+01
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Atom C1 Shell 4 S 1 bf 4 - 4 -0.087909850439 1.245358447892 0.000000000000
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0.1285000000D+00 0.1000000000D+01
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Atom C1 Shell 5 S 1 bf 5 - 5 -0.087909850439 1.245358447892 0.000000000000
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0.4402000000D-01 0.1000000000D+01
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Atom C1 Shell 6 P 3 bf 6 - 8 -0.087909850439 1.245358447892 0.000000000000
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0.1871000000D+02 0.3942638716D-01
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0.4133000000D+01 0.2440889849D+00
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0.1200000000D+01 0.8154920089D+00
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Atom C1 Shell 7 P 1 bf 9 - 11 -0.087909850439 1.245358447892 0.000000000000
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0.3827000000D+00 0.1000000000D+01
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Atom C1 Shell 8 P 1 bf 12 - 14 -0.087909850439 1.245358447892 0.000000000000
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0.1209000000D+00 0.1000000000D+01
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Atom C1 Shell 9 P 1 bf 15 - 17 -0.087909850439 1.245358447892 0.000000000000
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0.3569000000D-01 0.1000000000D+01
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Atom C1 Shell 10 D 1 bf 18 - 22 -0.087909850439 1.245358447892 0.000000000000
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0.1097000000D+01 0.1000000000D+01
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Atom C1 Shell 11 D 1 bf 23 - 27 -0.087909850439 1.245358447892 0.000000000000
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0.3180000000D+00 0.1000000000D+01
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Atom C1 Shell 12 D 1 bf 28 - 32 -0.087909850439 1.245358447892 0.000000000000
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0.1000000000D+00 0.1000000000D+01
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Atom C1 Shell 13 F 1 bf 33 - 39 -0.087909850439 1.245358447892 0.000000000000
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0.7610000000D+00 0.1000000000D+01
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Atom C1 Shell 14 F 1 bf 40 - 46 -0.087909850439 1.245358447892 0.000000000000
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0.2680000000D+00 0.1000000000D+01
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Atom O2 Shell 15 S 7 bf 47 - 47 -0.087909850439 -1.429110438950 0.000000000000
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0.1533000000D+05 0.5198089434D-03
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0.2299000000D+04 0.4020256215D-02
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0.5224000000D+03 0.2071282673D-01
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0.1473000000D+03 0.8101055358D-01
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0.4755000000D+02 0.2359629851D+00
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0.1676000000D+02 0.4426534455D+00
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0.6207000000D+01 0.3570644227D+00
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Atom O2 Shell 16 S 6 bf 48 - 48 -0.087909850439 -1.429110438950 0.000000000000
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0.5224000000D+03 -0.4421150084D-04
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0.1473000000D+03 -0.1225910413D-02
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0.4755000000D+02 -0.1055177248D-01
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0.1676000000D+02 -0.6744526326D-01
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0.6207000000D+01 -0.1711986073D+00
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0.6882000000D+00 0.1073298561D+01
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Atom O2 Shell 17 S 1 bf 49 - 49 -0.087909850439 -1.429110438950 0.000000000000
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0.1752000000D+01 0.1000000000D+01
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Atom O2 Shell 18 S 1 bf 50 - 50 -0.087909850439 -1.429110438950 0.000000000000
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0.2384000000D+00 0.1000000000D+01
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Atom O2 Shell 19 S 1 bf 51 - 51 -0.087909850439 -1.429110438950 0.000000000000
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0.7376000000D-01 0.1000000000D+01
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Atom O2 Shell 20 P 3 bf 52 - 54 -0.087909850439 -1.429110438950 0.000000000000
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0.3446000000D+02 0.4116348957D-01
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0.7749000000D+01 0.2577628359D+00
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0.2280000000D+01 0.8024192744D+00
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Atom O2 Shell 21 P 1 bf 55 - 57 -0.087909850439 -1.429110438950 0.000000000000
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0.7156000000D+00 0.1000000000D+01
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Atom O2 Shell 22 P 1 bf 58 - 60 -0.087909850439 -1.429110438950 0.000000000000
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0.2140000000D+00 0.1000000000D+01
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Atom O2 Shell 23 P 1 bf 61 - 63 -0.087909850439 -1.429110438950 0.000000000000
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0.5974000000D-01 0.1000000000D+01
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|
Atom O2 Shell 24 D 1 bf 64 - 68 -0.087909850439 -1.429110438950 0.000000000000
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|
0.2314000000D+01 0.1000000000D+01
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|
Atom O2 Shell 25 D 1 bf 69 - 73 -0.087909850439 -1.429110438950 0.000000000000
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|
0.6450000000D+00 0.1000000000D+01
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Atom O2 Shell 26 D 1 bf 74 - 78 -0.087909850439 -1.429110438950 0.000000000000
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0.2140000000D+00 0.1000000000D+01
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Atom O2 Shell 27 F 1 bf 79 - 85 -0.087909850439 -1.429110438950 0.000000000000
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0.1428000000D+01 0.1000000000D+01
|
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|
Atom O2 Shell 28 F 1 bf 86 - 92 -0.087909850439 -1.429110438950 0.000000000000
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0.5000000000D+00 0.1000000000D+01
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Atom H3 Shell 29 S 3 bf 93 - 93 -2.064624975089 1.847465053989 0.000000000000
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0.3387000000D+02 0.2549486323D-01
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0.5095000000D+01 0.1903627659D+00
|
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0.1159000000D+01 0.8521620222D+00
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|
Atom H3 Shell 30 S 1 bf 94 - 94 -2.064624975089 1.847465053989 0.000000000000
|
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|
0.3258000000D+00 0.1000000000D+01
|
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Atom H3 Shell 31 S 1 bf 95 - 95 -2.064624975089 1.847465053989 0.000000000000
|
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0.1027000000D+00 0.1000000000D+01
|
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Atom H3 Shell 32 S 1 bf 96 - 96 -2.064624975089 1.847465053989 0.000000000000
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0.2526000000D-01 0.1000000000D+01
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Atom H3 Shell 33 P 1 bf 97 - 99 -2.064624975089 1.847465053989 0.000000000000
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0.1407000000D+01 0.1000000000D+01
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Atom H3 Shell 34 P 1 bf 100 - 102 -2.064624975089 1.847465053989 0.000000000000
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|
0.3880000000D+00 0.1000000000D+01
|
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|
Atom H3 Shell 35 P 1 bf 103 - 105 -2.064624975089 1.847465053989 0.000000000000
|
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0.1020000000D+00 0.1000000000D+01
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Atom H3 Shell 36 D 1 bf 106 - 110 -2.064624975089 1.847465053989 0.000000000000
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0.1057000000D+01 0.1000000000D+01
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Atom H3 Shell 37 D 1 bf 111 - 115 -2.064624975089 1.847465053989 0.000000000000
|
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0.2470000000D+00 0.1000000000D+01
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Atom H4 Shell 38 S 3 bf 116 - 116 1.641210976726 -1.985973206028 0.000000000000
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0.3387000000D+02 0.2549486323D-01
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0.5095000000D+01 0.1903627659D+00
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0.1159000000D+01 0.8521620222D+00
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Atom H4 Shell 39 S 1 bf 117 - 117 1.641210976726 -1.985973206028 0.000000000000
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0.3258000000D+00 0.1000000000D+01
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Atom H4 Shell 40 S 1 bf 118 - 118 1.641210976726 -1.985973206028 0.000000000000
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0.1027000000D+00 0.1000000000D+01
|
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Atom H4 Shell 41 S 1 bf 119 - 119 1.641210976726 -1.985973206028 0.000000000000
|
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|
0.2526000000D-01 0.1000000000D+01
|
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|
Atom H4 Shell 42 P 1 bf 120 - 122 1.641210976726 -1.985973206028 0.000000000000
|
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0.1407000000D+01 0.1000000000D+01
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Atom H4 Shell 43 P 1 bf 123 - 125 1.641210976726 -1.985973206028 0.000000000000
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||
|
0.3880000000D+00 0.1000000000D+01
|
||
|
Atom H4 Shell 44 P 1 bf 126 - 128 1.641210976726 -1.985973206028 0.000000000000
|
||
|
0.1020000000D+00 0.1000000000D+01
|
||
|
Atom H4 Shell 45 D 1 bf 129 - 133 1.641210976726 -1.985973206028 0.000000000000
|
||
|
0.1057000000D+01 0.1000000000D+01
|
||
|
Atom H4 Shell 46 D 1 bf 134 - 138 1.641210976726 -1.985973206028 0.000000000000
|
||
|
0.2470000000D+00 0.1000000000D+01
|
||
|
Atom H5 Shell 47 S 3 bf 139 - 139 0.827075952253 2.049620488145 1.685197975052
|
||
|
0.3387000000D+02 0.2549486323D-01
|
||
|
0.5095000000D+01 0.1903627659D+00
|
||
|
0.1159000000D+01 0.8521620222D+00
|
||
|
Atom H5 Shell 48 S 1 bf 140 - 140 0.827075952253 2.049620488145 1.685197975052
|
||
|
0.3258000000D+00 0.1000000000D+01
|
||
|
Atom H5 Shell 49 S 1 bf 141 - 141 0.827075952253 2.049620488145 1.685197975052
|
||
|
0.1027000000D+00 0.1000000000D+01
|
||
|
Atom H5 Shell 50 S 1 bf 142 - 142 0.827075952253 2.049620488145 1.685197975052
|
||
|
0.2526000000D-01 0.1000000000D+01
|
||
|
Atom H5 Shell 51 P 1 bf 143 - 145 0.827075952253 2.049620488145 1.685197975052
|
||
|
0.1407000000D+01 0.1000000000D+01
|
||
|
Atom H5 Shell 52 P 1 bf 146 - 148 0.827075952253 2.049620488145 1.685197975052
|
||
|
0.3880000000D+00 0.1000000000D+01
|
||
|
Atom H5 Shell 53 P 1 bf 149 - 151 0.827075952253 2.049620488145 1.685197975052
|
||
|
0.1020000000D+00 0.1000000000D+01
|
||
|
Atom H5 Shell 54 D 1 bf 152 - 156 0.827075952253 2.049620488145 1.685197975052
|
||
|
0.1057000000D+01 0.1000000000D+01
|
||
|
Atom H5 Shell 55 D 1 bf 157 - 161 0.827075952253 2.049620488145 1.685197975052
|
||
|
0.2470000000D+00 0.1000000000D+01
|
||
|
Atom H6 Shell 56 S 3 bf 162 - 162 0.827075952253 2.049620488145 -1.685197975052
|
||
|
0.3387000000D+02 0.2549486323D-01
|
||
|
0.5095000000D+01 0.1903627659D+00
|
||
|
0.1159000000D+01 0.8521620222D+00
|
||
|
Atom H6 Shell 57 S 1 bf 163 - 163 0.827075952253 2.049620488145 -1.685197975052
|
||
|
0.3258000000D+00 0.1000000000D+01
|
||
|
Atom H6 Shell 58 S 1 bf 164 - 164 0.827075952253 2.049620488145 -1.685197975052
|
||
|
0.1027000000D+00 0.1000000000D+01
|
||
|
Atom H6 Shell 59 S 1 bf 165 - 165 0.827075952253 2.049620488145 -1.685197975052
|
||
|
0.2526000000D-01 0.1000000000D+01
|
||
|
Atom H6 Shell 60 P 1 bf 166 - 168 0.827075952253 2.049620488145 -1.685197975052
|
||
|
0.1407000000D+01 0.1000000000D+01
|
||
|
Atom H6 Shell 61 P 1 bf 169 - 171 0.827075952253 2.049620488145 -1.685197975052
|
||
|
0.3880000000D+00 0.1000000000D+01
|
||
|
Atom H6 Shell 62 P 1 bf 172 - 174 0.827075952253 2.049620488145 -1.685197975052
|
||
|
0.1020000000D+00 0.1000000000D+01
|
||
|
Atom H6 Shell 63 D 1 bf 175 - 179 0.827075952253 2.049620488145 -1.685197975052
|
||
|
0.1057000000D+01 0.1000000000D+01
|
||
|
Atom H6 Shell 64 D 1 bf 180 - 184 0.827075952253 2.049620488145 -1.685197975052
|
||
|
0.2470000000D+00 0.1000000000D+01
|
||
|
There are 135 symmetry adapted cartesian basis functions of A' symmetry.
|
||
|
There are 75 symmetry adapted cartesian basis functions of A" symmetry.
|
||
|
There are 115 symmetry adapted basis functions of A' symmetry.
|
||
|
There are 69 symmetry adapted basis functions of A" symmetry.
|
||
|
184 basis functions, 252 primitive gaussians, 210 cartesian basis functions
|
||
|
9 alpha electrons 9 beta electrons
|
||
|
nuclear repulsion energy 40.3119179814 Hartrees.
|
||
|
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
|
||
|
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
|
||
|
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
|
||
|
NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+00 NAtFMM= 60 NAOKFM=F Big=F
|
||
|
Integral buffers will be 131072 words long.
|
||
|
Raffenetti 2 integral format.
|
||
|
Two-electron integral symmetry is turned on.
|
||
|
Leave Link 301 at Fri Apr 5 06:21:27 2019, MaxMem= 13421772800 cpu: 1.0
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
|
||
|
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
|
||
|
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
|
||
|
One-electron integrals computed using PRISM.
|
||
|
One-electron integral symmetry used in STVInt
|
||
|
NBasis= 184 RedAO= T EigKep= 7.39D-05 NBF= 115 69
|
||
|
NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 115 69
|
||
|
Leave Link 302 at Fri Apr 5 06:21:28 2019, MaxMem= 13421772800 cpu: 5.0
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
|
||
|
DipDrv: MaxL=1.
|
||
|
Leave Link 303 at Fri Apr 5 06:21:28 2019, MaxMem= 13421772800 cpu: 0.7
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
|
||
|
ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
||
|
Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
|
||
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
|
||
|
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
||
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
||
|
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
|
||
|
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
|
||
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||
|
Petite list used in FoFCou.
|
||
|
Harris En= -115.268885783767
|
||
|
JPrj=0 DoOrth=F DoCkMO=F.
|
||
|
Initial guess orbital symmetries:
|
||
|
Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A")
|
||
|
Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A') (A')
|
||
|
(A") (A') (A') (A") (A') (A") (A') (A') (A') (A")
|
||
|
(A') (A") (A') (A") (A') (A") (A') (A') (A') (A")
|
||
|
(A') (A') (A') (A") (A") (A') (A') (A') (A') (A")
|
||
|
(A') (A") (A") (A') (A') (A") (A") (A') (A") (A')
|
||
|
(A') (A') (A") (A') (A') (A") (A') (A') (A') (A")
|
||
|
(A') (A") (A") (A') (A") (A') (A") (A') (A') (A")
|
||
|
(A') (A') (A') (A") (A') (A") (A') (A") (A") (A')
|
||
|
(A') (A') (A") (A') (A") (A') (A") (A') (A') (A")
|
||
|
(A') (A") (A') (A') (A") (A') (A") (A') (A') (A')
|
||
|
(A") (A') (A') (A") (A") (A') (A') (A') (A') (A")
|
||
|
(A') (A") (A") (A") (A') (A') (A') (A") (A') (A')
|
||
|
(A") (A') (A") (A') (A") (A") (A') (A') (A') (A")
|
||
|
(A") (A') (A') (A") (A') (A") (A") (A') (A') (A')
|
||
|
(A') (A") (A') (A") (A') (A") (A') (A') (A") (A')
|
||
|
(A') (A") (A") (A') (A') (A") (A') (A') (A') (A')
|
||
|
(A") (A") (A') (A") (A') (A") (A") (A') (A') (A")
|
||
|
(A') (A') (A') (A') (A')
|
||
|
The electronic state of the initial guess is 1-A'.
|
||
|
Leave Link 401 at Fri Apr 5 06:21:28 2019, MaxMem= 13421772800 cpu: 7.5
|
||
|
(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=218471707.
|
||
|
IVT= 157662 IEndB= 157662 NGot= 13421772800 MDV= 13276060513
|
||
|
LenX= 13276060513 LenY= 13276015972
|
||
|
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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||
|
Petite list used in FoFCou.
|
||
|
|
||
|
Cycle 1 Pass 1 IDiag 1:
|
||
|
E= -114.969336357451
|
||
|
DIIS: error= 3.53D-02 at cycle 1 NSaved= 1.
|
||
|
NSaved= 1 IEnMin= 1 EnMin= -114.969336357451 IErMin= 1 ErrMin= 3.53D-02
|
||
|
ErrMax= 3.53D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.54D-01 BMatP= 2.54D-01
|
||
|
IDIUse=3 WtCom= 6.47D-01 WtEn= 3.53D-01
|
||
|
Coeff-Com: 0.100D+01
|
||
|
Coeff-En: 0.100D+01
|
||
|
Coeff: 0.100D+01
|
||
|
Gap= 0.451 Goal= None Shift= 0.000
|
||
|
GapD= 0.451 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
|
||
|
RMSDP=1.52D-03 MaxDP=5.18D-02 OVMax= 1.04D-01
|
||
|
|
||
|
Cycle 2 Pass 1 IDiag 1:
|
||
|
E= -115.065758777365 Delta-E= -0.096422419914 Rises=F Damp=F
|
||
|
DIIS: error= 1.61D-02 at cycle 2 NSaved= 2.
|
||
|
NSaved= 2 IEnMin= 2 EnMin= -115.065758777365 IErMin= 2 ErrMin= 1.61D-02
|
||
|
ErrMax= 1.61D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.74D-02 BMatP= 2.54D-01
|
||
|
IDIUse=3 WtCom= 8.39D-01 WtEn= 1.61D-01
|
||
|
Coeff-Com: 0.214D+00 0.786D+00
|
||
|
Coeff-En: 0.000D+00 0.100D+01
|
||
|
Coeff: 0.180D+00 0.820D+00
|
||
|
Gap= 0.515 Goal= None Shift= 0.000
|
||
|
RMSDP=7.07D-04 MaxDP=3.02D-02 DE=-9.64D-02 OVMax= 4.81D-02
|
||
|
|
||
|
Cycle 3 Pass 1 IDiag 1:
|
||
|
E= -115.089067549883 Delta-E= -0.023308772518 Rises=F Damp=F
|
||
|
DIIS: error= 4.29D-03 at cycle 3 NSaved= 3.
|
||
|
NSaved= 3 IEnMin= 3 EnMin= -115.089067549883 IErMin= 3 ErrMin= 4.29D-03
|
||
|
ErrMax= 4.29D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.13D-03 BMatP= 3.74D-02
|
||
|
IDIUse=3 WtCom= 9.57D-01 WtEn= 4.29D-02
|
||
|
Coeff-Com: -0.185D-01 0.222D+00 0.797D+00
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: -0.177D-01 0.212D+00 0.806D+00
|
||
|
Gap= 0.481 Goal= None Shift= 0.000
|
||
|
RMSDP=1.72D-04 MaxDP=6.90D-03 DE=-2.33D-02 OVMax= 1.28D-02
|
||
|
|
||
|
Cycle 4 Pass 1 IDiag 1:
|
||
|
E= -115.091665438705 Delta-E= -0.002597888822 Rises=F Damp=F
|
||
|
DIIS: error= 7.16D-04 at cycle 4 NSaved= 4.
|
||
|
NSaved= 4 IEnMin= 4 EnMin= -115.091665438705 IErMin= 4 ErrMin= 7.16D-04
|
||
|
ErrMax= 7.16D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.94D-05 BMatP= 4.13D-03
|
||
|
IDIUse=3 WtCom= 9.93D-01 WtEn= 7.16D-03
|
||
|
Coeff-Com: -0.815D-02 0.325D-01 0.193D+00 0.782D+00
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: -0.809D-02 0.322D-01 0.192D+00 0.784D+00
|
||
|
Gap= 0.479 Goal= None Shift= 0.000
|
||
|
RMSDP=2.90D-05 MaxDP=8.36D-04 DE=-2.60D-03 OVMax= 2.78D-03
|
||
|
|
||
|
Cycle 5 Pass 1 IDiag 1:
|
||
|
E= -115.091753296874 Delta-E= -0.000087858169 Rises=F Damp=F
|
||
|
DIIS: error= 2.23D-04 at cycle 5 NSaved= 5.
|
||
|
NSaved= 5 IEnMin= 5 EnMin= -115.091753296874 IErMin= 5 ErrMin= 2.23D-04
|
||
|
ErrMax= 2.23D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.77D-06 BMatP= 9.94D-05
|
||
|
IDIUse=3 WtCom= 9.98D-01 WtEn= 2.23D-03
|
||
|
Coeff-Com: 0.142D-02-0.179D-01-0.672D-01 0.542D-02 0.108D+01
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: 0.142D-02-0.179D-01-0.671D-01 0.541D-02 0.108D+01
|
||
|
Gap= 0.479 Goal= None Shift= 0.000
|
||
|
RMSDP=1.49D-05 MaxDP=5.24D-04 DE=-8.79D-05 OVMax= 9.21D-04
|
||
|
|
||
|
Cycle 6 Pass 1 IDiag 1:
|
||
|
E= -115.091762383771 Delta-E= -0.000009086897 Rises=F Damp=F
|
||
|
DIIS: error= 4.06D-05 at cycle 6 NSaved= 6.
|
||
|
NSaved= 6 IEnMin= 6 EnMin= -115.091762383771 IErMin= 6 ErrMin= 4.06D-05
|
||
|
ErrMax= 4.06D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.37D-07 BMatP= 5.77D-06
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.446D-03-0.177D-02-0.860D-02-0.458D-01-0.925D-01 0.115D+01
|
||
|
Coeff: 0.446D-03-0.177D-02-0.860D-02-0.458D-01-0.925D-01 0.115D+01
|
||
|
Gap= 0.480 Goal= None Shift= 0.000
|
||
|
RMSDP=4.48D-06 MaxDP=1.30D-04 DE=-9.09D-06 OVMax= 3.22D-04
|
||
|
|
||
|
Cycle 7 Pass 1 IDiag 1:
|
||
|
E= -115.091763003941 Delta-E= -0.000000620169 Rises=F Damp=F
|
||
|
DIIS: error= 1.13D-05 at cycle 7 NSaved= 7.
|
||
|
NSaved= 7 IEnMin= 7 EnMin= -115.091763003941 IErMin= 7 ErrMin= 1.13D-05
|
||
|
ErrMax= 1.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-08 BMatP= 2.37D-07
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.192D-03 0.130D-02 0.584D-02 0.123D-01-0.147D-01-0.360D+00
|
||
|
Coeff-Com: 0.136D+01
|
||
|
Coeff: -0.192D-03 0.130D-02 0.584D-02 0.123D-01-0.147D-01-0.360D+00
|
||
|
Coeff: 0.136D+01
|
||
|
Gap= 0.480 Goal= None Shift= 0.000
|
||
|
RMSDP=1.06D-06 MaxDP=3.81D-05 DE=-6.20D-07 OVMax= 9.48D-05
|
||
|
|
||
|
Cycle 8 Pass 1 IDiag 1:
|
||
|
E= -115.091763036582 Delta-E= -0.000000032642 Rises=F Damp=F
|
||
|
DIIS: error= 1.92D-06 at cycle 8 NSaved= 8.
|
||
|
NSaved= 8 IEnMin= 8 EnMin= -115.091763036582 IErMin= 8 ErrMin= 1.92D-06
|
||
|
ErrMax= 1.92D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.72D-10 BMatP= 1.16D-08
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.271D-04-0.227D-03-0.114D-02-0.179D-02 0.572D-02 0.634D-01
|
||
|
Coeff-Com: -0.383D+00 0.132D+01
|
||
|
Coeff: 0.271D-04-0.227D-03-0.114D-02-0.179D-02 0.572D-02 0.634D-01
|
||
|
Coeff: -0.383D+00 0.132D+01
|
||
|
Gap= 0.480 Goal= None Shift= 0.000
|
||
|
RMSDP=2.20D-07 MaxDP=5.72D-06 DE=-3.26D-08 OVMax= 1.80D-05
|
||
|
|
||
|
Cycle 9 Pass 1 IDiag 1:
|
||
|
E= -115.091763037631 Delta-E= -0.000000001048 Rises=F Damp=F
|
||
|
DIIS: error= 3.07D-07 at cycle 9 NSaved= 9.
|
||
|
NSaved= 9 IEnMin= 9 EnMin= -115.091763037631 IErMin= 9 ErrMin= 3.07D-07
|
||
|
ErrMax= 3.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-11 BMatP= 3.72D-10
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.160D-05 0.234D-04 0.152D-03 0.382D-04-0.158D-02-0.400D-02
|
||
|
Coeff-Com: 0.572D-01-0.344D+00 0.129D+01
|
||
|
Coeff: -0.160D-05 0.234D-04 0.152D-03 0.382D-04-0.158D-02-0.400D-02
|
||
|
Coeff: 0.572D-01-0.344D+00 0.129D+01
|
||
|
Gap= 0.480 Goal= None Shift= 0.000
|
||
|
RMSDP=3.33D-08 MaxDP=6.90D-07 DE=-1.05D-09 OVMax= 2.60D-06
|
||
|
|
||
|
Cycle 10 Pass 1 IDiag 1:
|
||
|
E= -115.091763037661 Delta-E= -0.000000000030 Rises=F Damp=F
|
||
|
DIIS: error= 5.24D-08 at cycle 10 NSaved= 10.
|
||
|
NSaved=10 IEnMin=10 EnMin= -115.091763037661 IErMin=10 ErrMin= 5.24D-08
|
||
|
ErrMax= 5.24D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.29D-13 BMatP= 1.15D-11
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.536D-06 0.356D-05 0.108D-04 0.523D-04 0.335D-04-0.116D-02
|
||
|
Coeff-Com: 0.364D-02 0.469D-02-0.185D+00 0.118D+01
|
||
|
Coeff: -0.536D-06 0.356D-05 0.108D-04 0.523D-04 0.335D-04-0.116D-02
|
||
|
Coeff: 0.364D-02 0.469D-02-0.185D+00 0.118D+01
|
||
|
Gap= 0.480 Goal= None Shift= 0.000
|
||
|
RMSDP=7.43D-09 MaxDP=1.90D-07 DE=-3.00D-11 OVMax= 5.20D-07
|
||
|
|
||
|
SCF Done: E(ROHF) = -115.091763038 A.U. after 10 cycles
|
||
|
NFock= 10 Conv=0.74D-08 -V/T= 2.0017
|
||
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
||
|
<L.S>= 0.000000000000E+00
|
||
|
KE= 1.148942035817D+02 PE=-3.517447318479D+02 EE= 8.144684724717D+01
|
||
|
Annihilation of the first spin contaminant:
|
||
|
S**2 before annihilation 0.0000, after 0.0000
|
||
|
Leave Link 502 at Fri Apr 5 06:21:32 2019, MaxMem= 13421772800 cpu: 87.5
|
||
|
(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 1.98D-04
|
||
|
Largest core mixing into a valence orbital is 2.59D-05
|
||
|
Largest valence mixing into a core orbital is 1.98D-04
|
||
|
Largest core mixing into a valence orbital is 2.59D-05
|
||
|
Range of M.O.s used for correlation: 3 184
|
||
|
NBasis= 184 NAE= 9 NBE= 9 NFC= 2 NFV= 0
|
||
|
NROrb= 182 NOA= 7 NOB= 7 NVA= 175 NVB= 175
|
||
|
|
||
|
**** Warning!!: The largest alpha MO coefficient is 0.39116987D+02
|
||
|
|
||
|
|
||
|
**** Warning!!: The largest beta MO coefficient is 0.39116987D+02
|
||
|
|
||
|
Singles contribution to E2= -0.3975717472D-13
|
||
|
Leave Link 801 at Fri Apr 5 06:21:33 2019, MaxMem= 13421772800 cpu: 19.6
|
||
|
(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= 13420665500
|
||
|
LASXX= 10302783 LTotXX= 10302783 LenRXX= 20805252
|
||
|
LTotAB= 10502469 MaxLAS= 22906520 LenRXY= 0
|
||
|
NonZer= 31108035 LenScr= 47185920 LnRSAI= 22906520
|
||
|
LnScr1= 34799616 LExtra= 0 Total= 125697308
|
||
|
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= 13420665500
|
||
|
LASXX= 10302783 LTotXX= 10302783 LenRXX= 20011667
|
||
|
LTotAB= 9708884 MaxLAS= 22906520 LenRXY= 0
|
||
|
NonZer= 30314450 LenScr= 46137344 LnRSAI= 22906520
|
||
|
LnScr1= 34799616 LExtra= 0 Total= 123855147
|
||
|
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 = 0.1372879790D-01 E2= -0.5003231324D-01
|
||
|
alpha-beta T2 = 0.8723228248D-01 E2= -0.3369738777D+00
|
||
|
beta-beta T2 = 0.1372879790D-01 E2= -0.5003231324D-01
|
||
|
ANorm= 0.1055788747D+01
|
||
|
E2 = -0.4370385042D+00 EUMP2 = -0.11552880154188D+03
|
||
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
||
|
E(PUHF)= -0.11509176304D+03 E(PMP2)= -0.11552880154D+03
|
||
|
Leave Link 804 at Fri Apr 5 06:21:40 2019, MaxMem= 13421772800 cpu: 181.5
|
||
|
(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=218315719.
|
||
|
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= 17020 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)= 0.22542476D-01
|
||
|
Maximum subspace dimension= 5
|
||
|
Norm of the A-vectors is 8.3133895D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.4288784987
|
||
|
E3= -0.14227215D-01 EROMP3= -0.11554302876D+03
|
||
|
E4(SDQ)= -0.39579830D-02 ROMP4(SDQ)= -0.11554698674D+03
|
||
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
||
|
DE(Corr)= -0.42872324 E(Corr)= -115.52048628
|
||
|
NORM(A)= 0.10533031D+01
|
||
|
Iteration Nr. 2
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
||
|
NAB= 49 NAA= 21 NBB= 21.
|
||
|
Norm of the A-vectors is 4.4402019D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.4316097329
|
||
|
DE(Corr)= -0.44261356 E(CORR)= -115.53437659 Delta=-1.39D-02
|
||
|
NORM(A)= 0.10540735D+01
|
||
|
Iteration Nr. 3
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
||
|
NAB= 49 NAA= 21 NBB= 21.
|
||
|
Norm of the A-vectors is 3.6927281D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.4424276491
|
||
|
DE(Corr)= -0.44459122 E(CORR)= -115.53635426 Delta=-1.98D-03
|
||
|
NORM(A)= 0.10580715D+01
|
||
|
Iteration Nr. 4
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
||
|
NAB= 49 NAA= 21 NBB= 21.
|
||
|
Norm of the A-vectors is 2.1711000D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.4589084405
|
||
|
DE(Corr)= -0.44871444 E(CORR)= -115.54047748 Delta=-4.12D-03
|
||
|
NORM(A)= 0.10668333D+01
|
||
|
Iteration Nr. 5
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
||
|
NAB= 49 NAA= 21 NBB= 21.
|
||
|
Norm of the A-vectors is 7.9670430D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.4543603701
|
||
|
DE(Corr)= -0.45662487 E(CORR)= -115.54838790 Delta=-7.91D-03
|
||
|
NORM(A)= 0.10642862D+01
|
||
|
Iteration Nr. 6
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
||
|
NAB= 49 NAA= 21 NBB= 21.
|
||
|
Norm of the A-vectors is 5.8023061D-03 conv= 1.00D-05.
|
||
|
RLE energy= -0.4545941686
|
||
|
DE(Corr)= -0.45447033 E(CORR)= -115.54623336 Delta= 2.15D-03
|
||
|
NORM(A)= 0.10644479D+01
|
||
|
Iteration Nr. 7
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
||
|
NAB= 49 NAA= 21 NBB= 21.
|
||
|
Norm of the A-vectors is 1.1344612D-03 conv= 1.00D-05.
|
||
|
RLE energy= -0.4545884766
|
||
|
DE(Corr)= -0.45458783 E(CORR)= -115.54635087 Delta=-1.18D-04
|
||
|
NORM(A)= 0.10644526D+01
|
||
|
Iteration Nr. 8
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
||
|
NAB= 49 NAA= 21 NBB= 21.
|
||
|
Norm of the A-vectors is 5.5966314D-04 conv= 1.00D-05.
|
||
|
RLE energy= -0.4545888280
|
||
|
DE(Corr)= -0.45459095 E(CORR)= -115.54635398 Delta=-3.11D-06
|
||
|
NORM(A)= 0.10644524D+01
|
||
|
Iteration Nr. 9
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
||
|
NAB= 49 NAA= 21 NBB= 21.
|
||
|
Norm of the A-vectors is 2.0898564D-04 conv= 1.00D-05.
|
||
|
RLE energy= -0.4545892288
|
||
|
DE(Corr)= -0.45458859 E(CORR)= -115.54635162 Delta= 2.36D-06
|
||
|
NORM(A)= 0.10644532D+01
|
||
|
Iteration Nr. 10
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
||
|
NAB= 49 NAA= 21 NBB= 21.
|
||
|
Norm of the A-vectors is 8.7733168D-05 conv= 1.00D-05.
|
||
|
RLE energy= -0.4545882330
|
||
|
DE(Corr)= -0.45458906 E(CORR)= -115.54635210 Delta=-4.72D-07
|
||
|
NORM(A)= 0.10644527D+01
|
||
|
Iteration Nr. 11
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
||
|
NAB= 49 NAA= 21 NBB= 21.
|
||
|
Norm of the A-vectors is 3.0446075D-05 conv= 1.00D-05.
|
||
|
RLE energy= -0.4545886968
|
||
|
DE(Corr)= -0.45458871 E(CORR)= -115.54635175 Delta= 3.45D-07
|
||
|
NORM(A)= 0.10644529D+01
|
||
|
Iteration Nr. 12
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
||
|
NAB= 49 NAA= 21 NBB= 21.
|
||
|
Norm of the A-vectors is 9.6309264D-06 conv= 1.00D-05.
|
||
|
RLE energy= -0.4545887229
|
||
|
DE(Corr)= -0.45458873 E(CORR)= -115.54635176 Delta=-1.29D-08
|
||
|
NORM(A)= 0.10644529D+01
|
||
|
CI/CC converged in 12 iterations to DelEn=-1.29D-08 Conv= 1.00D-07 ErrA1= 9.63D-06 Conv= 1.00D-05
|
||
|
Largest amplitude= 1.69D-02
|
||
|
Time for triples= 32599.26 seconds.
|
||
|
T4(CCSD)= -0.16455772D-01
|
||
|
T5(CCSD)= 0.56913888D-03
|
||
|
CCSD(T)= -0.11556223840D+03
|
||
|
Discarding MO integrals.
|
||
|
Leave Link 913 at Fri Apr 5 06:48:47 2019, MaxMem= 13421772800 cpu: 37703.5
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
||
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
||
|
|
||
|
**********************************************************************
|
||
|
|
||
|
Population analysis using the SCF density.
|
||
|
|
||
|
**********************************************************************
|
||
|
|
||
|
Orbital symmetries:
|
||
|
Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A")
|
||
|
Virtual (A') (A') (A") (A') (A') (A') (A") (A') (A') (A')
|
||
|
(A") (A') (A") (A') (A') (A") (A') (A") (A') (A')
|
||
|
(A") (A") (A') (A') (A') (A') (A') (A") (A') (A")
|
||
|
(A') (A') (A") (A') (A') (A") (A') (A') (A") (A')
|
||
|
(A') (A") (A') (A") (A") (A') (A") (A") (A') (A')
|
||
|
(A') (A") (A') (A') (A') (A") (A') (A') (A') (A")
|
||
|
(A') (A") (A") (A") (A') (A') (A") (A') (A') (A')
|
||
|
(A") (A') (A") (A') (A') (A") (A') (A") (A") (A')
|
||
|
(A') (A') (A") (A') (A") (A') (A") (A") (A') (A')
|
||
|
(A') (A") (A') (A') (A") (A') (A") (A') (A') (A')
|
||
|
(A") (A') (A') (A") (A") (A') (A') (A') (A') (A")
|
||
|
(A') (A") (A") (A') (A") (A') (A') (A") (A') (A")
|
||
|
(A') (A') (A") (A") (A') (A") (A') (A') (A") (A')
|
||
|
(A") (A') (A") (A') (A') (A") (A") (A') (A') (A')
|
||
|
(A') (A") (A") (A') (A') (A") (A') (A') (A") (A')
|
||
|
(A') (A") (A") (A') (A") (A') (A') (A') (A') (A')
|
||
|
(A") (A") (A') (A") (A') (A") (A") (A') (A') (A")
|
||
|
(A') (A') (A') (A') (A')
|
||
|
The electronic state is 1-A'.
|
||
|
Alpha occ. eigenvalues -- -20.56087 -11.27334 -1.36027 -0.92373 -0.69251
|
||
|
Alpha occ. eigenvalues -- -0.61895 -0.59430 -0.50331 -0.45115
|
||
|
Alpha virt. eigenvalues -- 0.02847 0.04291 0.04676 0.05305 0.09920
|
||
|
Alpha virt. eigenvalues -- 0.11647 0.12906 0.13997 0.16540 0.17283
|
||
|
Alpha virt. eigenvalues -- 0.18275 0.21110 0.21560 0.26853 0.26880
|
||
|
Alpha virt. eigenvalues -- 0.29277 0.30032 0.32080 0.32173 0.33288
|
||
|
Alpha virt. eigenvalues -- 0.34334 0.35148 0.36899 0.39140 0.40863
|
||
|
Alpha virt. eigenvalues -- 0.43260 0.43692 0.44521 0.45473 0.46086
|
||
|
Alpha virt. eigenvalues -- 0.47955 0.50744 0.51383 0.52633 0.66478
|
||
|
Alpha virt. eigenvalues -- 0.66696 0.68072 0.75273 0.76999 0.78036
|
||
|
Alpha virt. eigenvalues -- 0.79128 0.80568 0.84939 0.85625 0.88669
|
||
|
Alpha virt. eigenvalues -- 0.90018 0.93198 0.93455 0.93732 0.94980
|
||
|
Alpha virt. eigenvalues -- 0.97423 0.97782 0.98302 1.01649 1.04334
|
||
|
Alpha virt. eigenvalues -- 1.07084 1.07272 1.09404 1.11004 1.12285
|
||
|
Alpha virt. eigenvalues -- 1.13732 1.14461 1.17715 1.19902 1.20121
|
||
|
Alpha virt. eigenvalues -- 1.25164 1.29570 1.31546 1.37120 1.40872
|
||
|
Alpha virt. eigenvalues -- 1.43636 1.53068 1.55403 1.55804 1.59447
|
||
|
Alpha virt. eigenvalues -- 1.59981 1.61132 1.64945 1.65665 1.67114
|
||
|
Alpha virt. eigenvalues -- 1.70093 1.73313 1.75309 1.88390 1.93023
|
||
|
Alpha virt. eigenvalues -- 1.95699 1.97231 2.03412 2.03769 2.07205
|
||
|
Alpha virt. eigenvalues -- 2.07985 2.16074 2.17463 2.37728 2.47589
|
||
|
Alpha virt. eigenvalues -- 2.48057 2.51169 2.55297 2.58399 2.72880
|
||
|
Alpha virt. eigenvalues -- 2.75650 2.78315 2.84042 2.88988 2.94246
|
||
|
Alpha virt. eigenvalues -- 2.97979 3.05285 3.18613 3.31927 3.38162
|
||
|
Alpha virt. eigenvalues -- 3.52768 3.54883 3.57387 3.62369 3.63425
|
||
|
Alpha virt. eigenvalues -- 3.70330 3.77768 3.84967 3.87977 3.93334
|
||
|
Alpha virt. eigenvalues -- 3.94697 3.99096 4.05806 4.08132 4.09837
|
||
|
Alpha virt. eigenvalues -- 4.16158 4.19830 4.22173 4.22797 4.27523
|
||
|
Alpha virt. eigenvalues -- 4.46905 4.49457 4.51613 4.54040 4.60274
|
||
|
Alpha virt. eigenvalues -- 4.63599 4.74839 4.75039 4.75413 4.90229
|
||
|
Alpha virt. eigenvalues -- 4.96000 5.00853 5.01905 5.05717 5.12302
|
||
|
Alpha virt. eigenvalues -- 5.23139 5.24881 5.36636 5.45957 5.51349
|
||
|
Alpha virt. eigenvalues -- 5.57819 5.57932 5.61232 5.69924 6.08398
|
||
|
Alpha virt. eigenvalues -- 6.08449 6.10741 6.16120 6.56045 6.61116
|
||
|
Alpha virt. eigenvalues -- 6.62487 6.87743 6.89232 7.06406 7.26353
|
||
|
Alpha virt. eigenvalues -- 7.30745 7.36610 7.47201 7.52628 7.72661
|
||
|
Alpha virt. eigenvalues -- 7.84073 8.13572 8.50627 15.55475 17.53978
|
||
|
Molecular Orbital Coefficients:
|
||
|
1 2 3 4 5
|
||
|
O O O O O
|
||
|
Eigenvalues -- -20.56087 -11.27334 -1.36027 -0.92373 -0.69251
|
||
|
1 1 C 1S 0.00009 0.97919 -0.06305 -0.16265 -0.02065
|
||
|
2 2S 0.00074 -0.00477 0.15172 0.40919 0.05563
|
||
|
3 3S -0.00016 0.04172 0.03265 0.08951 0.01153
|
||
|
4 4S -0.00823 -0.00399 -0.02181 0.20649 0.09852
|
||
|
5 5S 0.00019 -0.00125 -0.00788 -0.00723 0.01642
|
||
|
6 6PX 0.00000 0.00012 0.00233 -0.00916 0.10329
|
||
|
7 6PY 0.00013 -0.00111 -0.05176 0.03512 0.10613
|
||
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PX -0.00016 -0.00049 0.00287 -0.01269 0.13830
|
||
|
10 7PY -0.00205 0.00194 -0.05941 0.04668 0.12033
|
||
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PX 0.00094 -0.00049 0.00048 -0.00197 0.07632
|
||
|
13 8PY -0.00135 0.00239 -0.00987 0.04300 0.04127
|
||
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PX 0.00002 -0.00001 -0.00169 0.00070 -0.00215
|
||
|
16 9PY -0.00012 0.00029 -0.00047 0.00338 -0.00218
|
||
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10D 0 -0.00013 -0.00001 -0.00531 0.00205 0.01003
|
||
|
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 -0.00021 0.00005 -0.00908 0.00407 0.00677
|
||
|
22 10D-2 0.00002 0.00003 -0.00066 0.00155 -0.00252
|
||
|
23 11D 0 -0.00128 0.00062 -0.00931 0.00251 0.02148
|
||
|
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 -0.00238 0.00087 -0.01476 0.01188 0.00673
|
||
|
27 11D-2 -0.00020 -0.00029 -0.00161 0.00387 -0.00955
|
||
|
28 12D 0 0.00002 0.00036 0.00065 0.00351 -0.00318
|
||
|
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 -0.00048 0.00063 -0.00002 0.00629 -0.00109
|
||
|
32 12D-2 -0.00057 0.00015 -0.00352 0.00386 0.01201
|
||
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 13F+1 -0.00006 0.00069 0.00142 0.00460 -0.00033
|
||
|
35 13F-1 0.00020 0.00041 0.00356 0.00392 -0.00084
|
||
|
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 0.00001 -0.00024 -0.00079 -0.00124 -0.00353
|
||
|
39 13F-3 0.00029 0.00057 0.00401 0.00358 -0.00178
|
||
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 14F+1 -0.00106 -0.00120 -0.00393 0.00400 0.00227
|
||
|
42 14F-1 0.00022 -0.00099 -0.00078 0.00063 0.00058
|
||
|
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 0.00015 0.00034 0.00126 -0.00009 -0.00256
|
||
|
46 14F-3 0.00037 -0.00090 0.00092 -0.00060 -0.00057
|
||
|
47 2 O 1S 0.97665 -0.00013 -0.19456 0.05511 0.03742
|
||
|
48 2S -0.00927 0.00023 0.47041 -0.13720 -0.09912
|
||
|
49 3S 0.04374 0.00012 0.12628 -0.03962 -0.02694
|
||
|
50 4S -0.00018 0.00601 0.28767 -0.09603 -0.19438
|
||
|
51 5S -0.00147 0.00330 0.02553 0.00207 -0.05265
|
||
|
52 6PX 0.00150 -0.00003 0.03251 -0.04588 0.21893
|
||
|
53 6PY 0.00118 0.00024 0.02595 0.10037 -0.10207
|
||
|
54 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 7PX -0.00114 0.00030 0.04610 -0.05709 0.26467
|
||
|
56 7PY -0.00162 0.00052 0.04015 0.12502 -0.12852
|
||
|
57 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 8PX -0.00082 0.00107 0.00953 -0.01944 0.11839
|
||
|
59 8PY 0.00010 0.00315 0.01214 0.06223 -0.06992
|
||
|
60 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 9PX 0.00004 0.00004 0.00290 -0.00302 0.01042
|
||
|
62 9PY -0.00028 0.00087 -0.00294 0.00415 -0.00898
|
||
|
63 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 10D 0 -0.00005 -0.00004 -0.00322 -0.00036 -0.00234
|
||
|
65 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 10D+2 0.00003 -0.00011 0.00000 -0.00537 0.00849
|
||
|
68 10D-2 -0.00005 -0.00001 -0.00110 0.00207 -0.00091
|
||
|
69 11D 0 0.00069 -0.00004 -0.00994 -0.00146 0.00026
|
||
|
70 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 11D+2 0.00039 0.00046 -0.00468 -0.01423 0.02286
|
||
|
73 11D-2 0.00031 0.00004 -0.00234 0.00352 0.00589
|
||
|
74 12D 0 0.00007 -0.00038 0.00212 -0.00212 0.00739
|
||
|
75 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 12D+2 -0.00002 0.00015 -0.00100 -0.00499 0.00232
|
||
|
78 12D-2 0.00016 0.00060 -0.00017 -0.00122 0.00776
|
||
|
79 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 13F+1 -0.00003 -0.00004 -0.00118 0.00081 -0.00211
|
||
|
81 13F-1 0.00004 0.00007 -0.00137 -0.00146 0.00207
|
||
|
82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 13F+3 0.00002 0.00003 0.00073 0.00015 -0.00141
|
||
|
85 13F-3 -0.00001 0.00001 -0.00291 -0.00017 0.00029
|
||
|
86 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
87 14F+1 0.00020 0.00005 0.00000 0.00029 -0.00114
|
||
|
88 14F-1 0.00003 0.00009 -0.00149 -0.00056 0.00152
|
||
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
91 14F+3 -0.00007 0.00021 -0.00140 -0.00156 0.00102
|
||
|
92 14F-3 0.00039 0.00058 -0.00244 -0.00196 0.00556
|
||
|
93 3 H 1S 0.00002 0.00009 0.01313 0.08566 -0.02615
|
||
|
94 2S 0.00228 0.00122 0.02163 0.09274 -0.03094
|
||
|
95 3S 0.00296 -0.00142 0.00618 -0.00296 0.02877
|
||
|
96 4S 0.00002 0.00004 -0.00153 0.00065 -0.00155
|
||
|
97 5PX 0.00002 -0.00028 0.00132 0.00875 -0.00168
|
||
|
98 5PY -0.00001 0.00007 -0.00111 -0.00224 0.00370
|
||
|
99 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
100 6PX 0.00022 -0.00078 -0.00079 0.00182 0.00462
|
||
|
101 6PY -0.00067 0.00002 -0.00244 0.00319 0.00057
|
||
|
102 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
103 7PX 0.00061 -0.00074 -0.00118 -0.00846 0.01008
|
||
|
104 7PY -0.00085 0.00054 -0.00132 0.00603 -0.00455
|
||
|
105 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
106 8D 0 0.00000 0.00011 -0.00020 -0.00092 0.00026
|
||
|
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 -0.00002 -0.00024 -0.00020 0.00137 0.00042
|
||
|
110 8D-2 -0.00004 0.00009 -0.00063 -0.00075 0.00157
|
||
|
111 9D 0 -0.00009 0.00018 0.00153 0.00326 -0.00171
|
||
|
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 -0.00020 -0.00042 -0.00164 -0.00171 -0.00109
|
||
|
115 9D-2 -0.00005 0.00030 0.00154 0.00230 -0.00268
|
||
|
116 4 H 1S 0.00056 0.00004 0.08403 -0.06665 0.12916
|
||
|
117 2S 0.00180 -0.00152 0.07211 -0.08285 0.24396
|
||
|
118 3S -0.00043 0.00070 -0.01815 0.01025 0.05907
|
||
|
119 4S -0.00012 0.00033 -0.00277 0.00455 -0.00372
|
||
|
120 5PX -0.00017 0.00008 -0.01164 0.00856 -0.01265
|
||
|
121 5PY 0.00006 -0.00012 0.00510 -0.00029 0.00330
|
||
|
122 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
123 6PX -0.00088 0.00026 -0.00748 0.01272 -0.03672
|
||
|
124 6PY -0.00007 -0.00111 0.00819 0.00557 0.00886
|
||
|
125 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
126 7PX -0.00014 -0.00038 0.00747 -0.00443 0.00218
|
||
|
127 7PY -0.00039 0.00002 -0.00090 0.00843 -0.00075
|
||
|
128 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
129 8D 0 0.00009 0.00003 -0.00105 0.00127 -0.00335
|
||
|
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 -0.00012 0.00005 0.00110 -0.00306 0.00474
|
||
|
133 8D-2 0.00011 0.00017 -0.00195 0.00001 -0.00199
|
||
|
134 9D 0 -0.00011 0.00007 0.00003 -0.00113 0.00028
|
||
|
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 0.00037 0.00011 -0.00218 -0.00266 0.00178
|
||
|
138 9D-2 -0.00009 0.00016 -0.00077 -0.00248 0.00193
|
||
|
139 5 H 1S 0.00001 0.00014 0.01266 0.08079 0.06657
|
||
|
140 2S 0.00213 0.00181 0.02235 0.09173 0.08227
|
||
|
141 3S 0.00179 -0.00121 0.01025 -0.00849 0.00046
|
||
|
142 4S 0.00005 -0.00013 0.00202 -0.00187 0.00119
|
||
|
143 5PX -0.00001 0.00011 -0.00043 -0.00376 -0.00162
|
||
|
144 5PY 0.00000 0.00011 -0.00114 -0.00266 -0.00171
|
||
|
145 5PZ -0.00002 0.00022 -0.00092 -0.00684 -0.00637
|
||
|
146 6PX -0.00003 0.00029 0.00026 -0.00204 0.00310
|
||
|
147 6PY -0.00081 0.00023 -0.00190 0.00043 0.00336
|
||
|
148 6PZ -0.00023 0.00039 0.00048 -0.00213 -0.00662
|
||
|
149 7PX 0.00000 0.00033 0.00059 0.00368 0.00045
|
||
|
150 7PY -0.00040 0.00057 0.00168 0.00455 -0.00192
|
||
|
151 7PZ -0.00051 0.00055 -0.00102 0.00920 0.00967
|
||
|
152 8D 0 -0.00001 -0.00012 -0.00020 0.00073 0.00174
|
||
|
153 8D+1 -0.00001 -0.00015 -0.00005 0.00105 0.00074
|
||
|
154 8D-1 0.00004 -0.00016 0.00040 0.00077 0.00070
|
||
|
155 8D+2 -0.00003 -0.00001 -0.00033 -0.00003 0.00031
|
||
|
156 8D-2 0.00001 -0.00009 0.00015 0.00049 -0.00016
|
||
|
157 9D 0 -0.00009 -0.00015 -0.00105 -0.00190 0.00051
|
||
|
158 9D+1 -0.00001 -0.00027 -0.00149 -0.00248 -0.00096
|
||
|
159 9D-1 0.00011 -0.00028 -0.00161 -0.00226 0.00001
|
||
|
160 9D+2 -0.00023 0.00003 0.00022 0.00092 -0.00001
|
||
|
161 9D-2 0.00000 -0.00020 -0.00099 -0.00102 -0.00138
|
||
|
162 6 H 1S 0.00001 0.00014 0.01266 0.08079 0.06657
|
||
|
163 2S 0.00213 0.00181 0.02235 0.09173 0.08227
|
||
|
164 3S 0.00179 -0.00121 0.01025 -0.00849 0.00046
|
||
|
165 4S 0.00005 -0.00013 0.00202 -0.00187 0.00119
|
||
|
166 5PX -0.00001 0.00011 -0.00043 -0.00376 -0.00162
|
||
|
167 5PY 0.00000 0.00011 -0.00114 -0.00266 -0.00171
|
||
|
168 5PZ 0.00002 -0.00022 0.00092 0.00684 0.00637
|
||
|
169 6PX -0.00003 0.00029 0.00026 -0.00204 0.00310
|
||
|
170 6PY -0.00081 0.00023 -0.00190 0.00043 0.00336
|
||
|
171 6PZ 0.00023 -0.00039 -0.00048 0.00213 0.00662
|
||
|
172 7PX 0.00000 0.00033 0.00059 0.00368 0.00045
|
||
|
173 7PY -0.00040 0.00057 0.00168 0.00455 -0.00192
|
||
|
174 7PZ 0.00051 -0.00055 0.00102 -0.00920 -0.00967
|
||
|
175 8D 0 -0.00001 -0.00012 -0.00020 0.00073 0.00174
|
||
|
176 8D+1 0.00001 0.00015 0.00005 -0.00105 -0.00074
|
||
|
177 8D-1 -0.00004 0.00016 -0.00040 -0.00077 -0.00070
|
||
|
178 8D+2 -0.00003 -0.00001 -0.00033 -0.00003 0.00031
|
||
|
179 8D-2 0.00001 -0.00009 0.00015 0.00049 -0.00016
|
||
|
180 9D 0 -0.00009 -0.00015 -0.00105 -0.00190 0.00051
|
||
|
181 9D+1 0.00001 0.00027 0.00149 0.00248 0.00096
|
||
|
182 9D-1 -0.00011 0.00028 0.00161 0.00226 -0.00001
|
||
|
183 9D+2 -0.00023 0.00003 0.00022 0.00092 -0.00001
|
||
|
184 9D-2 0.00000 -0.00020 -0.00099 -0.00102 -0.00138
|
||
|
6 7 8 9 10
|
||
|
O O O O V
|
||
|
Eigenvalues -- -0.61895 -0.59430 -0.50331 -0.45115 0.02847
|
||
|
1 1 C 1S 0.00000 -0.00048 -0.00714 0.00000 -0.01820
|
||
|
2 2S 0.00000 -0.00122 0.01826 0.00000 0.04147
|
||
|
3 3S 0.00000 -0.00026 0.00392 0.00000 -0.01738
|
||
|
4 4S 0.00000 -0.09527 0.00203 0.00000 2.82415
|
||
|
5 5S 0.00000 -0.00644 0.01714 0.00000 4.57488
|
||
|
6 6PX 0.00000 0.13485 -0.17376 0.00000 0.00587
|
||
|
7 6PY 0.00000 -0.14865 -0.05747 0.00000 0.02437
|
||
|
8 6PZ 0.19937 0.00000 0.00000 -0.13322 0.00000
|
||
|
9 7PX 0.00000 0.17924 -0.23187 0.00000 0.04470
|
||
|
10 7PY 0.00000 -0.18448 -0.07783 0.00000 0.03936
|
||
|
11 7PZ 0.26758 0.00000 0.00000 -0.18027 0.00000
|
||
|
12 8PX 0.00000 0.11377 -0.22285 0.00000 0.38929
|
||
|
13 8PY 0.00000 -0.08605 -0.03932 0.00000 0.13113
|
||
|
14 8PZ 0.12496 0.00000 0.00000 -0.25084 0.00000
|
||
|
15 9PX 0.00000 0.00542 -0.02228 0.00000 0.30279
|
||
|
16 9PY 0.00000 -0.00412 -0.00708 0.00000 -0.24808
|
||
|
17 9PZ 0.00210 0.00000 0.00000 -0.02844 0.00000
|
||
|
18 10D 0 0.00000 -0.00117 -0.01310 0.00000 0.00170
|
||
|
19 10D+1 0.01113 0.00000 0.00000 -0.01016 0.00000
|
||
|
20 10D-1 0.00239 0.00000 0.00000 -0.01949 0.00000
|
||
|
21 10D+2 0.00000 -0.01756 0.00414 0.00000 0.00144
|
||
|
22 10D-2 0.00000 0.00158 -0.01486 0.00000 -0.00030
|
||
|
23 11D 0 0.00000 -0.00240 -0.03228 0.00000 0.02447
|
||
|
24 11D+1 0.02691 0.00000 0.00000 -0.03005 0.00000
|
||
|
25 11D-1 0.00786 0.00000 0.00000 -0.05062 0.00000
|
||
|
26 11D+2 0.00000 -0.03862 0.00826 0.00000 -0.02477
|
||
|
27 11D-2 0.00000 0.00529 -0.03780 0.00000 0.03284
|
||
|
28 12D 0 0.00000 -0.00926 -0.02509 0.00000 0.03793
|
||
|
29 12D+1 -0.00343 0.00000 0.00000 -0.04415 0.00000
|
||
|
30 12D-1 0.03018 0.00000 0.00000 -0.02793 0.00000
|
||
|
31 12D+2 0.00000 -0.00847 0.01183 0.00000 -0.10763
|
||
|
32 12D-2 0.00000 0.01990 -0.01953 0.00000 0.12406
|
||
|
33 13F 0 -0.00265 0.00000 0.00000 -0.00338 0.00000
|
||
|
34 13F+1 0.00000 -0.00116 -0.00074 0.00000 0.00468
|
||
|
35 13F-1 0.00000 0.00273 -0.00050 0.00000 0.00532
|
||
|
36 13F+2 -0.00318 0.00000 0.00000 -0.00429 0.00000
|
||
|
37 13F-2 0.00127 0.00000 0.00000 -0.00163 0.00000
|
||
|
38 13F+3 0.00000 -0.00097 -0.00297 0.00000 -0.00168
|
||
|
39 13F-3 0.00000 0.00187 0.00127 0.00000 0.00276
|
||
|
40 14F 0 -0.00198 0.00000 0.00000 -0.00328 0.00000
|
||
|
41 14F+1 0.00000 -0.00359 0.00029 0.00000 0.05206
|
||
|
42 14F-1 0.00000 0.00311 -0.00464 0.00000 0.04447
|
||
|
43 14F+2 0.00168 0.00000 0.00000 -0.00402 0.00000
|
||
|
44 14F-2 0.00150 0.00000 0.00000 -0.00794 0.00000
|
||
|
45 14F+3 0.00000 0.00294 -0.00439 0.00000 -0.01040
|
||
|
46 14F-3 0.00000 0.00035 0.00657 0.00000 0.03873
|
||
|
47 2 O 1S 0.00000 0.02669 0.04135 0.00000 -0.00776
|
||
|
48 2S 0.00000 -0.07067 -0.11130 0.00000 0.03367
|
||
|
49 3S 0.00000 -0.02405 -0.03417 0.00000 0.01086
|
||
|
50 4S 0.00000 -0.12974 -0.21844 0.00000 -0.20853
|
||
|
51 5S 0.00000 -0.06144 -0.11094 0.00000 -1.46888
|
||
|
52 6PX 0.00000 0.07166 0.19436 0.00000 0.01543
|
||
|
53 6PY 0.00000 0.22680 0.10192 0.00000 -0.01609
|
||
|
54 6PZ 0.19740 0.00000 0.00000 0.29750 0.00000
|
||
|
55 7PX 0.00000 0.08974 0.23764 0.00000 0.01609
|
||
|
56 7PY 0.00000 0.28893 0.13048 0.00000 -0.02013
|
||
|
57 7PZ 0.25190 0.00000 0.00000 0.37767 0.00000
|
||
|
58 8PX 0.00000 0.04468 0.14878 0.00000 0.06349
|
||
|
59 8PY 0.00000 0.19724 0.10331 0.00000 -0.33271
|
||
|
60 8PZ 0.17840 0.00000 0.00000 0.30905 0.00000
|
||
|
61 9PX 0.00000 0.00442 0.01961 0.00000 0.15570
|
||
|
62 9PY 0.00000 0.00688 0.00159 0.00000 -0.73640
|
||
|
63 9PZ 0.01814 0.00000 0.00000 0.04134 0.00000
|
||
|
64 10D 0 0.00000 -0.00323 -0.00445 0.00000 -0.00037
|
||
|
65 10D+1 0.00267 0.00000 0.00000 0.00366 0.00000
|
||
|
66 10D-1 0.00392 0.00000 0.00000 0.00070 0.00000
|
||
|
67 10D+2 0.00000 -0.00490 0.00231 0.00000 -0.00062
|
||
|
68 10D-2 0.00000 0.00533 -0.00115 0.00000 0.00007
|
||
|
69 11D 0 0.00000 -0.00876 -0.00896 0.00000 0.00412
|
||
|
70 11D+1 0.00589 0.00000 0.00000 0.00883 0.00000
|
||
|
71 11D-1 0.01309 0.00000 0.00000 0.00306 0.00000
|
||
|
72 11D+2 0.00000 -0.01815 0.00353 0.00000 0.00669
|
||
|
73 11D-2 0.00000 0.01682 0.00147 0.00000 0.00152
|
||
|
74 12D 0 0.00000 -0.00258 0.00088 0.00000 0.02871
|
||
|
75 12D+1 0.00210 0.00000 0.00000 0.00402 0.00000
|
||
|
76 12D-1 0.00823 0.00000 0.00000 0.00891 0.00000
|
||
|
77 12D+2 0.00000 -0.01844 -0.00723 0.00000 0.07780
|
||
|
78 12D-2 0.00000 0.00868 0.00856 0.00000 -0.01462
|
||
|
79 13F 0 -0.00297 0.00000 0.00000 -0.00260 0.00000
|
||
|
80 13F+1 0.00000 -0.00062 -0.00133 0.00000 0.00091
|
||
|
81 13F-1 0.00000 -0.00308 -0.00116 0.00000 -0.00007
|
||
|
82 13F+2 -0.00148 0.00000 0.00000 0.00032 0.00000
|
||
|
83 13F-2 -0.00045 0.00000 0.00000 -0.00127 0.00000
|
||
|
84 13F+3 0.00000 -0.00023 0.00143 0.00000 -0.00053
|
||
|
85 13F-3 0.00000 -0.00203 -0.00150 0.00000 0.00072
|
||
|
86 14F 0 -0.00182 0.00000 0.00000 -0.00214 0.00000
|
||
|
87 14F+1 0.00000 0.00084 -0.00047 0.00000 -0.00580
|
||
|
88 14F-1 0.00000 -0.00379 -0.00112 0.00000 0.00544
|
||
|
89 14F+2 -0.00163 0.00000 0.00000 -0.00146 0.00000
|
||
|
90 14F-2 -0.00023 0.00000 0.00000 -0.00058 0.00000
|
||
|
91 14F+3 0.00000 -0.00399 -0.00091 0.00000 -0.00006
|
||
|
92 14F-3 0.00000 -0.00241 -0.00037 0.00000 0.00155
|
||
|
93 3 H 1S 0.00000 -0.12152 0.12301 0.00000 0.00423
|
||
|
94 2S 0.00000 -0.15142 0.15529 0.00000 -0.13852
|
||
|
95 3S 0.00000 0.01253 -0.05771 0.00000 -0.14610
|
||
|
96 4S 0.00000 0.00603 -0.01789 0.00000 -0.03116
|
||
|
97 5PX 0.00000 -0.01063 0.00859 0.00000 0.00232
|
||
|
98 5PY 0.00000 0.00178 -0.00383 0.00000 0.00052
|
||
|
99 5PZ 0.00385 0.00000 0.00000 -0.00292 0.00000
|
||
|
100 6PX 0.00000 -0.00250 -0.00308 0.00000 -0.03551
|
||
|
101 6PY 0.00000 -0.00528 -0.00686 0.00000 0.00909
|
||
|
102 6PZ 0.00874 0.00000 0.00000 -0.00714 0.00000
|
||
|
103 7PX 0.00000 0.01774 -0.02921 0.00000 0.00526
|
||
|
104 7PY 0.00000 -0.00053 0.00461 0.00000 -0.05130
|
||
|
105 7PZ -0.01064 0.00000 0.00000 -0.01171 0.00000
|
||
|
106 8D 0 0.00000 0.00099 -0.00113 0.00000 0.00104
|
||
|
107 8D+1 0.00152 0.00000 0.00000 -0.00111 0.00000
|
||
|
108 8D-1 -0.00047 0.00000 0.00000 0.00021 0.00000
|
||
|
109 8D+2 0.00000 -0.00229 0.00090 0.00000 -0.00089
|
||
|
110 8D-2 0.00000 0.00029 -0.00171 0.00000 0.00154
|
||
|
111 9D 0 0.00000 0.00027 0.00033 0.00000 -0.00668
|
||
|
112 9D+1 0.00013 0.00000 0.00000 -0.00221 0.00000
|
||
|
113 9D-1 -0.00090 0.00000 0.00000 0.00005 0.00000
|
||
|
114 9D+2 0.00000 0.00106 -0.00235 0.00000 0.00362
|
||
|
115 9D-2 0.00000 -0.00187 -0.00218 0.00000 -0.01640
|
||
|
116 4 H 1S 0.00000 -0.02098 0.08104 0.00000 -0.00167
|
||
|
117 2S 0.00000 0.00184 0.17022 0.00000 -0.04048
|
||
|
118 3S 0.00000 0.02319 0.09699 0.00000 -0.10231
|
||
|
119 4S 0.00000 0.00150 0.00011 0.00000 -1.11703
|
||
|
120 5PX 0.00000 0.00427 -0.00505 0.00000 -0.00361
|
||
|
121 5PY 0.00000 0.00661 0.00603 0.00000 -0.00003
|
||
|
122 5PZ 0.00595 0.00000 0.00000 0.00908 0.00000
|
||
|
123 6PX 0.00000 0.00091 -0.01799 0.00000 -0.00443
|
||
|
124 6PY 0.00000 0.02271 0.01686 0.00000 0.01046
|
||
|
125 6PZ 0.01595 0.00000 0.00000 0.02380 0.00000
|
||
|
126 7PX 0.00000 -0.00397 -0.00670 0.00000 0.00551
|
||
|
127 7PY 0.00000 0.01541 0.01116 0.00000 0.05812
|
||
|
128 7PZ 0.00671 0.00000 0.00000 0.02365 0.00000
|
||
|
129 8D 0 0.00000 0.00061 -0.00162 0.00000 -0.00105
|
||
|
130 8D+1 -0.00263 0.00000 0.00000 -0.00380 0.00000
|
||
|
131 8D-1 0.00119 0.00000 0.00000 0.00087 0.00000
|
||
|
132 8D+2 0.00000 -0.00275 0.00149 0.00000 0.00148
|
||
|
133 8D-2 0.00000 -0.00236 -0.00322 0.00000 -0.00098
|
||
|
134 9D 0 0.00000 -0.00026 -0.00015 0.00000 -0.00293
|
||
|
135 9D+1 -0.00329 0.00000 0.00000 -0.00543 0.00000
|
||
|
136 9D-1 0.00187 0.00000 0.00000 0.00151 0.00000
|
||
|
137 9D+2 0.00000 -0.00519 -0.00056 0.00000 -0.00236
|
||
|
138 9D-2 0.00000 -0.00521 -0.00196 0.00000 -0.01043
|
||
|
139 5 H 1S 0.10738 -0.00032 -0.07492 -0.09876 0.00872
|
||
|
140 2S 0.13791 0.00198 -0.09913 -0.12246 -0.26421
|
||
|
141 3S 0.02096 -0.00128 0.02421 0.10513 -1.36582
|
||
|
142 4S -0.00309 -0.00229 0.00836 0.01637 -1.16979
|
||
|
143 5PX -0.00539 0.00265 -0.00013 0.00415 -0.00079
|
||
|
144 5PY -0.00560 -0.00262 0.00167 0.00233 -0.00013
|
||
|
145 5PZ -0.00641 0.00004 0.00635 0.00462 -0.00253
|
||
|
146 6PX -0.00387 0.00749 -0.00774 0.00103 0.03640
|
||
|
147 6PY -0.00017 -0.00557 -0.00026 0.00246 0.03102
|
||
|
148 6PZ 0.00545 0.00174 0.00361 -0.00452 0.07275
|
||
|
149 7PX 0.01042 -0.00775 -0.00994 -0.01571 0.12332
|
||
|
150 7PY -0.00627 -0.00272 -0.00846 -0.01728 0.04711
|
||
|
151 7PZ 0.00528 0.00751 -0.01235 -0.03442 0.26693
|
||
|
152 8D 0 -0.00001 -0.00028 -0.00159 -0.00025 -0.00197
|
||
|
153 8D+1 0.00136 -0.00105 -0.00021 -0.00128 -0.00264
|
||
|
154 8D-1 0.00160 0.00117 -0.00067 -0.00056 -0.00231
|
||
|
155 8D+2 0.00010 -0.00132 0.00036 -0.00013 -0.00056
|
||
|
156 8D-2 0.00133 0.00017 0.00012 -0.00047 -0.00135
|
||
|
157 9D 0 -0.00118 0.00000 0.00031 0.00219 -0.00584
|
||
|
158 9D+1 -0.00202 -0.00099 0.00116 -0.00026 0.00068
|
||
|
159 9D-1 -0.00343 -0.00057 0.00011 -0.00268 0.00721
|
||
|
160 9D+2 0.00131 0.00066 0.00150 0.00218 -0.00300
|
||
|
161 9D-2 -0.00108 -0.00056 -0.00004 -0.00070 0.00273
|
||
|
162 6 H 1S -0.10738 -0.00032 -0.07492 0.09876 0.00872
|
||
|
163 2S -0.13791 0.00198 -0.09913 0.12246 -0.26421
|
||
|
164 3S -0.02096 -0.00128 0.02421 -0.10513 -1.36582
|
||
|
165 4S 0.00309 -0.00229 0.00836 -0.01637 -1.16979
|
||
|
166 5PX 0.00539 0.00265 -0.00013 -0.00415 -0.00079
|
||
|
167 5PY 0.00560 -0.00262 0.00167 -0.00233 -0.00013
|
||
|
168 5PZ -0.00641 -0.00004 -0.00635 0.00462 0.00253
|
||
|
169 6PX 0.00387 0.00749 -0.00774 -0.00103 0.03640
|
||
|
170 6PY 0.00017 -0.00557 -0.00026 -0.00246 0.03102
|
||
|
171 6PZ 0.00545 -0.00174 -0.00361 -0.00452 -0.07275
|
||
|
172 7PX -0.01042 -0.00775 -0.00994 0.01571 0.12332
|
||
|
173 7PY 0.00627 -0.00272 -0.00846 0.01728 0.04711
|
||
|
174 7PZ 0.00528 -0.00751 0.01235 -0.03442 -0.26693
|
||
|
175 8D 0 0.00001 -0.00028 -0.00159 0.00025 -0.00197
|
||
|
176 8D+1 0.00136 0.00105 0.00021 -0.00128 0.00264
|
||
|
177 8D-1 0.00160 -0.00117 0.00067 -0.00056 0.00231
|
||
|
178 8D+2 -0.00010 -0.00132 0.00036 0.00013 -0.00056
|
||
|
179 8D-2 -0.00133 0.00017 0.00012 0.00047 -0.00135
|
||
|
180 9D 0 0.00118 0.00000 0.00031 -0.00219 -0.00584
|
||
|
181 9D+1 -0.00202 0.00099 -0.00116 -0.00026 -0.00068
|
||
|
182 9D-1 -0.00343 0.00057 -0.00011 -0.00268 -0.00721
|
||
|
183 9D+2 -0.00131 0.00066 0.00150 -0.00218 -0.00300
|
||
|
184 9D-2 0.00108 -0.00056 -0.00004 0.00070 0.00273
|
||
|
11 12 13 14 15
|
||
|
V V V V V
|
||
|
Eigenvalues -- 0.04291 0.04676 0.05305 0.09920 0.11647
|
||
|
1 1 C 1S 0.01315 0.00000 -0.00312 0.00285 0.01041
|
||
|
2 2S -0.03542 0.00000 0.00976 -0.00474 -0.03729
|
||
|
3 3S 0.00727 0.00000 0.00263 0.00176 -0.03583
|
||
|
4 4S -2.01345 0.00000 -0.01992 0.12533 2.26378
|
||
|
5 5S -1.76326 0.00000 -0.04131 -1.95712 2.13084
|
||
|
6 6PX 0.01112 0.00000 0.02205 0.00375 -0.02910
|
||
|
7 6PY 0.00206 0.00000 -0.00669 0.00424 -0.01110
|
||
|
8 6PZ 0.00000 -0.02689 0.00000 0.00000 0.00000
|
||
|
9 7PX 0.07327 0.00000 0.14156 0.00029 -0.15638
|
||
|
10 7PY -0.06898 0.00000 0.02097 0.10694 0.04330
|
||
|
11 7PZ 0.00000 -0.12909 0.00000 0.00000 0.00000
|
||
|
12 8PX 0.92910 0.00000 1.35560 0.27429 2.10238
|
||
|
13 8PY -0.46228 0.00000 0.16377 1.96372 0.13032
|
||
|
14 8PZ 0.00000 -1.39808 0.00000 0.00000 0.00000
|
||
|
15 9PX 0.89580 0.00000 1.95438 0.05042 5.48328
|
||
|
16 9PY -0.70124 0.00000 0.29937 3.94441 -0.06980
|
||
|
17 9PZ 0.00000 -2.38577 0.00000 0.00000 0.00000
|
||
|
18 10D 0 -0.00054 0.00000 0.00274 -0.00360 -0.00248
|
||
|
19 10D+1 0.00000 -0.00259 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 -0.00165 0.00000 0.00000 0.00000
|
||
|
21 10D+2 -0.00326 0.00000 -0.00031 -0.00562 0.00566
|
||
|
22 10D-2 -0.00007 0.00000 0.00076 0.00084 0.00103
|
||
|
23 11D 0 0.00432 0.00000 0.07547 0.05223 -0.04957
|
||
|
24 11D+1 0.00000 -0.04466 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 -0.04153 0.00000 0.00000 0.00000
|
||
|
26 11D+2 -0.08628 0.00000 -0.02225 0.06150 0.06960
|
||
|
27 11D-2 0.02332 0.00000 0.06835 -0.02656 -0.02823
|
||
|
28 12D 0 0.07289 0.00000 0.15572 0.45059 0.29961
|
||
|
29 12D+1 0.00000 -0.09063 0.00000 0.00000 0.00000
|
||
|
30 12D-1 0.00000 -0.12870 0.00000 0.00000 0.00000
|
||
|
31 12D+2 -0.24505 0.00000 -0.02557 0.18585 -0.13554
|
||
|
32 12D-2 0.14312 0.00000 0.28484 -0.23191 -0.15230
|
||
|
33 13F 0 0.00000 -0.00041 0.00000 0.00000 0.00000
|
||
|
34 13F+1 -0.00530 0.00000 0.00174 0.00254 0.00743
|
||
|
35 13F-1 0.00025 0.00000 0.00248 0.00033 0.00304
|
||
|
36 13F+2 0.00000 -0.00059 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 -0.00279 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00242 0.00000 0.00165 -0.00164 0.00135
|
||
|
39 13F-3 -0.00208 0.00000 -0.00228 -0.00183 0.00630
|
||
|
40 14F 0 0.00000 -0.00033 0.00000 0.00000 0.00000
|
||
|
41 14F+1 -0.04089 0.00000 -0.00037 0.00149 0.02218
|
||
|
42 14F-1 -0.01865 0.00000 0.01961 -0.00275 0.01495
|
||
|
43 14F+2 0.00000 0.00112 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 -0.01062 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.01840 0.00000 0.01309 -0.02229 -0.10546
|
||
|
46 14F-3 -0.01961 0.00000 -0.01574 -0.02472 0.02902
|
||
|
47 2 O 1S -0.01066 0.00000 0.00866 -0.02178 0.00536
|
||
|
48 2S 0.02815 0.00000 -0.02684 0.02654 -0.00505
|
||
|
49 3S 0.00743 0.00000 -0.00713 0.00587 0.00066
|
||
|
50 4S 0.29618 0.00000 -0.29182 0.99650 -0.15449
|
||
|
51 5S 0.62125 0.00000 -0.92725 5.32832 0.17049
|
||
|
52 6PX 0.01826 0.00000 -0.00538 -0.00082 -0.03593
|
||
|
53 6PY 0.00164 0.00000 0.00247 0.01162 -0.00127
|
||
|
54 6PZ 0.00000 -0.00419 0.00000 0.00000 0.00000
|
||
|
55 7PX 0.04376 0.00000 -0.02394 0.03131 -0.04209
|
||
|
56 7PY -0.00184 0.00000 0.00500 0.01700 -0.00097
|
||
|
57 7PZ 0.00000 -0.00887 0.00000 0.00000 0.00000
|
||
|
58 8PX 0.19083 0.00000 -0.14371 0.09728 -0.44858
|
||
|
59 8PY -0.09968 0.00000 0.15317 0.32169 0.02693
|
||
|
60 8PZ 0.00000 0.08049 0.00000 0.00000 0.00000
|
||
|
61 9PX 0.47012 0.00000 -0.33760 -0.13704 -1.25540
|
||
|
62 9PY -0.62021 0.00000 0.29974 0.74721 0.52230
|
||
|
63 9PZ 0.00000 0.34188 0.00000 0.00000 0.00000
|
||
|
64 10D 0 0.00015 0.00000 -0.00011 0.00077 -0.00089
|
||
|
65 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 10D-1 0.00000 -0.00022 0.00000 0.00000 0.00000
|
||
|
67 10D+2 -0.00007 0.00000 0.00011 0.00115 0.00021
|
||
|
68 10D-2 0.00034 0.00000 -0.00019 0.00009 -0.00122
|
||
|
69 11D 0 -0.00537 0.00000 0.00447 -0.01938 0.00991
|
||
|
70 11D+1 0.00000 0.00094 0.00000 0.00000 0.00000
|
||
|
71 11D-1 0.00000 -0.00542 0.00000 0.00000 0.00000
|
||
|
72 11D+2 0.01413 0.00000 -0.00959 -0.00903 0.00215
|
||
|
73 11D-2 -0.00198 0.00000 0.01195 -0.00777 0.00295
|
||
|
74 12D 0 -0.01828 0.00000 -0.00526 -0.02459 0.00385
|
||
|
75 12D+1 0.00000 0.02495 0.00000 0.00000 0.00000
|
||
|
76 12D-1 0.00000 0.03233 0.00000 0.00000 0.00000
|
||
|
77 12D+2 0.04857 0.00000 -0.03554 -0.01225 -0.02486
|
||
|
78 12D-2 -0.03627 0.00000 0.01938 -0.10142 -0.12424
|
||
|
79 13F 0 0.00000 0.00086 0.00000 0.00000 0.00000
|
||
|
80 13F+1 -0.00074 0.00000 0.00042 -0.00091 0.00077
|
||
|
81 13F-1 -0.00002 0.00000 0.00000 -0.00100 0.00056
|
||
|
82 13F+2 0.00000 0.00045 0.00000 0.00000 0.00000
|
||
|
83 13F-2 0.00000 -0.00005 0.00000 0.00000 0.00000
|
||
|
84 13F+3 0.00021 0.00000 -0.00069 -0.00031 -0.00177
|
||
|
85 13F-3 -0.00093 0.00000 0.00050 -0.00154 0.00074
|
||
|
86 14F 0 0.00000 -0.00360 0.00000 0.00000 0.00000
|
||
|
87 14F+1 -0.00102 0.00000 0.00040 -0.00031 0.00349
|
||
|
88 14F-1 0.00205 0.00000 -0.00334 0.00115 -0.00258
|
||
|
89 14F+2 0.00000 -0.00060 0.00000 0.00000 0.00000
|
||
|
90 14F-2 0.00000 0.00014 0.00000 0.00000 0.00000
|
||
|
91 14F+3 0.00241 0.00000 -0.00073 0.00622 0.01343
|
||
|
92 14F-3 0.00423 0.00000 0.00071 -0.00915 0.00650
|
||
|
93 3 H 1S -0.01023 0.00000 -0.01057 -0.00558 0.01676
|
||
|
94 2S 0.31362 0.00000 0.22538 -0.05334 -0.15249
|
||
|
95 3S 2.59450 0.00000 2.22918 -0.33227 0.80888
|
||
|
96 4S 2.92855 0.00000 5.33759 0.52252 6.58154
|
||
|
97 5PX -0.00154 0.00000 -0.00072 0.00105 0.00242
|
||
|
98 5PY 0.00084 0.00000 -0.00025 0.00542 -0.00113
|
||
|
99 5PZ 0.00000 -0.00239 0.00000 0.00000 0.00000
|
||
|
100 6PX 0.10693 0.00000 0.07501 -0.02965 -0.13756
|
||
|
101 6PY -0.03771 0.00000 -0.01522 -0.00934 0.05083
|
||
|
102 6PZ 0.00000 0.01549 0.00000 0.00000 0.00000
|
||
|
103 7PX 0.55097 0.00000 0.64092 -0.14254 -0.73733
|
||
|
104 7PY -0.21796 0.00000 -0.07462 -0.43588 -0.05003
|
||
|
105 7PZ 0.00000 0.24043 0.00000 0.00000 0.00000
|
||
|
106 8D 0 -0.00302 0.00000 -0.00153 0.00056 0.00129
|
||
|
107 8D+1 0.00000 -0.00091 0.00000 0.00000 0.00000
|
||
|
108 8D-1 0.00000 0.00127 0.00000 0.00000 0.00000
|
||
|
109 8D+2 0.00383 0.00000 0.00272 -0.00032 -0.00352
|
||
|
110 8D-2 -0.00298 0.00000 -0.00119 0.00238 0.00224
|
||
|
111 9D 0 -0.00418 0.00000 -0.01073 -0.01761 0.04934
|
||
|
112 9D+1 0.00000 0.03052 0.00000 0.00000 0.00000
|
||
|
113 9D-1 0.00000 -0.01374 0.00000 0.00000 0.00000
|
||
|
114 9D+2 0.00223 0.00000 0.02219 -0.03104 -0.10968
|
||
|
115 9D-2 -0.01217 0.00000 -0.00106 -0.02924 0.07510
|
||
|
116 4 H 1S 0.00051 0.00000 -0.00195 -0.00639 0.00403
|
||
|
117 2S -0.17017 0.00000 0.11846 -0.16654 0.24077
|
||
|
118 3S -0.98704 0.00000 1.06737 -1.12992 -0.51492
|
||
|
119 4S -2.76639 0.00000 1.57845 3.35512 -0.85828
|
||
|
120 5PX -0.00204 0.00000 0.00112 -0.00023 0.00005
|
||
|
121 5PY 0.00053 0.00000 0.00004 -0.00161 0.00049
|
||
|
122 5PZ 0.00000 0.00075 0.00000 0.00000 0.00000
|
||
|
123 6PX 0.06797 0.00000 -0.06953 0.09550 -0.02094
|
||
|
124 6PY -0.02302 0.00000 0.00880 -0.00394 0.00289
|
||
|
125 6PZ 0.00000 -0.01156 0.00000 0.00000 0.00000
|
||
|
126 7PX 0.28151 0.00000 -0.39934 0.41744 0.25010
|
||
|
127 7PY 0.00382 0.00000 0.12912 -0.09788 -0.69010
|
||
|
128 7PZ 0.00000 -0.11029 0.00000 0.00000 0.00000
|
||
|
129 8D 0 0.00229 0.00000 -0.00171 0.00307 -0.00336
|
||
|
130 8D+1 0.00000 -0.00010 0.00000 0.00000 0.00000
|
||
|
131 8D-1 0.00000 0.00025 0.00000 0.00000 0.00000
|
||
|
132 8D+2 -0.00246 0.00000 0.00288 -0.00635 0.00004
|
||
|
133 8D-2 0.00314 0.00000 -0.00121 0.00202 0.00011
|
||
|
134 9D 0 0.01149 0.00000 -0.01819 0.01750 0.05410
|
||
|
135 9D+1 0.00000 0.02120 0.00000 0.00000 0.00000
|
||
|
136 9D-1 0.00000 -0.01306 0.00000 0.00000 0.00000
|
||
|
137 9D+2 -0.01948 0.00000 0.03578 -0.03277 0.05928
|
||
|
138 9D-2 0.00626 0.00000 -0.01571 0.02517 0.05658
|
||
|
139 5 H 1S -0.00177 -0.01046 0.00529 -0.00007 -0.00266
|
||
|
140 2S 0.12363 0.14122 -0.11896 -0.11919 -0.25908
|
||
|
141 3S 0.21031 1.83604 -1.26933 -1.03688 -1.83673
|
||
|
142 4S 0.33814 5.27270 -3.18274 -1.93717 -3.43279
|
||
|
143 5PX 0.00160 0.00149 0.00125 -0.00062 0.00680
|
||
|
144 5PY 0.00031 0.00149 -0.00098 0.00529 0.00036
|
||
|
145 5PZ 0.00010 0.00066 -0.00086 0.00010 -0.00032
|
||
|
146 6PX -0.02694 -0.03015 0.01790 0.02276 -0.02222
|
||
|
147 6PY -0.01823 -0.02707 0.02080 -0.00821 0.02041
|
||
|
148 6PZ -0.02990 -0.04285 0.04297 0.01318 0.07273
|
||
|
149 7PX -0.07578 -0.28001 0.01276 0.28304 -0.45058
|
||
|
150 7PY -0.03769 -0.24644 0.14545 -0.13461 0.15365
|
||
|
151 7PZ -0.03402 -0.34598 0.36528 0.09154 0.14412
|
||
|
152 8D 0 0.00105 0.00180 -0.00073 0.00084 -0.00200
|
||
|
153 8D+1 0.00089 0.00188 -0.00213 -0.00103 -0.00421
|
||
|
154 8D-1 0.00148 0.00153 -0.00081 -0.00233 -0.00234
|
||
|
155 8D+2 -0.00038 0.00007 -0.00039 0.00114 0.00026
|
||
|
156 8D-2 0.00051 0.00038 -0.00134 -0.00148 -0.00166
|
||
|
157 9D 0 -0.00551 -0.00346 -0.01625 -0.01051 -0.02565
|
||
|
158 9D+1 0.00730 0.01068 0.00258 -0.00845 0.07862
|
||
|
159 9D-1 0.00642 0.01075 -0.01765 0.03206 0.03552
|
||
|
160 9D+2 0.00803 -0.00046 0.00708 -0.02976 0.03843
|
||
|
161 9D-2 0.00026 0.01027 -0.00055 0.01391 0.02741
|
||
|
162 6 H 1S -0.00177 0.01046 0.00529 -0.00007 -0.00266
|
||
|
163 2S 0.12363 -0.14122 -0.11896 -0.11919 -0.25908
|
||
|
164 3S 0.21031 -1.83604 -1.26933 -1.03688 -1.83673
|
||
|
165 4S 0.33814 -5.27270 -3.18274 -1.93717 -3.43279
|
||
|
166 5PX 0.00160 -0.00149 0.00125 -0.00062 0.00680
|
||
|
167 5PY 0.00031 -0.00149 -0.00098 0.00529 0.00036
|
||
|
168 5PZ -0.00010 0.00066 0.00086 -0.00010 0.00032
|
||
|
169 6PX -0.02694 0.03015 0.01790 0.02276 -0.02222
|
||
|
170 6PY -0.01823 0.02707 0.02080 -0.00821 0.02041
|
||
|
171 6PZ 0.02990 -0.04285 -0.04297 -0.01318 -0.07273
|
||
|
172 7PX -0.07578 0.28001 0.01276 0.28304 -0.45058
|
||
|
173 7PY -0.03769 0.24644 0.14545 -0.13461 0.15365
|
||
|
174 7PZ 0.03402 -0.34598 -0.36528 -0.09154 -0.14412
|
||
|
175 8D 0 0.00105 -0.00180 -0.00073 0.00084 -0.00200
|
||
|
176 8D+1 -0.00089 0.00188 0.00213 0.00103 0.00421
|
||
|
177 8D-1 -0.00148 0.00153 0.00081 0.00233 0.00234
|
||
|
178 8D+2 -0.00038 -0.00007 -0.00039 0.00114 0.00026
|
||
|
179 8D-2 0.00051 -0.00038 -0.00134 -0.00148 -0.00166
|
||
|
180 9D 0 -0.00551 0.00346 -0.01625 -0.01051 -0.02565
|
||
|
181 9D+1 -0.00730 0.01068 -0.00258 0.00845 -0.07862
|
||
|
182 9D-1 -0.00642 0.01075 0.01765 -0.03206 -0.03552
|
||
|
183 9D+2 0.00803 0.00046 0.00708 -0.02976 0.03843
|
||
|
184 9D-2 0.00026 -0.01027 -0.00055 0.01391 0.02741
|
||
|
16 17 18 19 20
|
||
|
V V V V V
|
||
|
Eigenvalues -- 0.12906 0.13997 0.16540 0.17283 0.18275
|
||
|
1 1 C 1S 0.00000 0.04138 -0.00505 -0.03203 0.00000
|
||
|
2 2S 0.00000 -0.14259 0.02575 0.08398 0.00000
|
||
|
3 3S 0.00000 -0.11753 0.01480 0.04718 0.00000
|
||
|
4 4S 0.00000 8.23732 0.28597 -3.89730 0.00000
|
||
|
5 5S 0.00000 11.19026 -3.99987 -0.25267 0.00000
|
||
|
6 6PX 0.00000 0.00327 -0.00096 -0.02041 0.00000
|
||
|
7 6PY 0.00000 -0.04561 -0.00506 -0.00887 0.00000
|
||
|
8 6PZ 0.04067 0.00000 0.00000 0.00000 -0.00817
|
||
|
9 7PX 0.00000 0.06946 0.08701 0.10687 0.00000
|
||
|
10 7PY 0.00000 0.00068 0.11608 -0.29589 0.00000
|
||
|
11 7PZ 0.04392 0.00000 0.00000 0.00000 0.22813
|
||
|
12 8PX 0.00000 -0.35444 -0.34648 1.83932 0.00000
|
||
|
13 8PY 0.00000 0.89224 0.19977 -0.62839 0.00000
|
||
|
14 8PZ -3.11663 0.00000 0.00000 0.00000 1.32716
|
||
|
15 9PX 0.00000 -1.61690 -1.98315 0.11989 0.00000
|
||
|
16 9PY 0.00000 0.55160 -0.21232 -0.04823 0.00000
|
||
|
17 9PZ -5.61996 0.00000 0.00000 0.00000 -1.78949
|
||
|
18 10D 0 0.00000 0.00388 0.00750 -0.00205 0.00000
|
||
|
19 10D+1 0.00344 0.00000 0.00000 0.00000 0.00939
|
||
|
20 10D-1 0.00174 0.00000 0.00000 0.00000 -0.00794
|
||
|
21 10D+2 0.00000 0.00290 -0.00079 -0.00224 0.00000
|
||
|
22 10D-2 0.00000 0.00038 -0.00011 0.00450 0.00000
|
||
|
23 11D 0 0.00000 0.05257 0.06611 -0.01673 0.00000
|
||
|
24 11D+1 -0.01814 0.00000 0.00000 0.00000 0.11843
|
||
|
25 11D-1 -0.06382 0.00000 0.00000 0.00000 0.46507
|
||
|
26 11D+2 0.00000 -0.00545 0.12159 -0.29461 0.00000
|
||
|
27 11D-2 0.00000 0.07261 0.16264 0.00572 0.00000
|
||
|
28 12D 0 0.00000 -0.05350 -0.91780 0.59240 0.00000
|
||
|
29 12D+1 -0.68264 0.00000 0.00000 0.00000 -0.85289
|
||
|
30 12D-1 -0.54527 0.00000 0.00000 0.00000 2.30478
|
||
|
31 12D+2 0.00000 -0.01391 0.64847 -0.97481 0.00000
|
||
|
32 12D-2 0.00000 0.33862 0.23556 0.42054 0.00000
|
||
|
33 13F 0 -0.00274 0.00000 0.00000 0.00000 0.00358
|
||
|
34 13F+1 0.00000 0.01414 0.00404 -0.01525 0.00000
|
||
|
35 13F-1 0.00000 0.01271 0.00116 0.00146 0.00000
|
||
|
36 13F+2 -0.00231 0.00000 0.00000 0.00000 0.00315
|
||
|
37 13F-2 -0.00469 0.00000 0.00000 0.00000 0.01032
|
||
|
38 13F+3 0.00000 -0.00586 0.00121 0.00618 0.00000
|
||
|
39 13F-3 0.00000 0.00724 -0.00149 -0.00671 0.00000
|
||
|
40 14F 0 0.02487 0.00000 0.00000 0.00000 0.06593
|
||
|
41 14F+1 0.00000 0.16453 0.05235 -0.09432 0.00000
|
||
|
42 14F-1 0.00000 0.11812 -0.04344 -0.01899 0.00000
|
||
|
43 14F+2 0.02911 0.00000 0.00000 0.00000 0.07439
|
||
|
44 14F-2 0.01859 0.00000 0.00000 0.00000 0.08969
|
||
|
45 14F+3 0.00000 -0.01861 0.07741 0.03720 0.00000
|
||
|
46 14F-3 0.00000 0.11591 -0.02990 -0.01284 0.00000
|
||
|
47 2 O 1S 0.00000 0.01683 0.00521 0.03209 0.00000
|
||
|
48 2S 0.00000 -0.01849 -0.03990 -0.08083 0.00000
|
||
|
49 3S 0.00000 -0.00497 -0.01896 -0.02632 0.00000
|
||
|
50 4S 0.00000 -0.50289 1.45215 0.58226 0.00000
|
||
|
51 5S 0.00000 -3.65329 9.58516 -1.05540 0.00000
|
||
|
52 6PX 0.00000 -0.01532 -0.06738 -0.03593 0.00000
|
||
|
53 6PY 0.00000 0.02912 -0.01413 0.01731 0.00000
|
||
|
54 6PZ 0.02517 0.00000 0.00000 0.00000 -0.05817
|
||
|
55 7PX 0.00000 -0.02753 -0.00671 0.00867 0.00000
|
||
|
56 7PY 0.00000 0.03881 -0.03329 0.01095 0.00000
|
||
|
57 7PZ 0.02510 0.00000 0.00000 0.00000 -0.09176
|
||
|
58 8PX 0.00000 0.18061 1.14517 0.31492 0.00000
|
||
|
59 8PY 0.00000 -0.78516 0.03692 -0.69270 0.00000
|
||
|
60 8PZ 0.17651 0.00000 0.00000 0.00000 0.51842
|
||
|
61 9PX 0.00000 0.73422 3.40761 0.98205 0.00000
|
||
|
62 9PY 0.00000 -1.82712 1.99170 -3.92040 0.00000
|
||
|
63 9PZ 0.63777 0.00000 0.00000 0.00000 2.70403
|
||
|
64 10D 0 0.00000 0.00002 0.00163 -0.00054 0.00000
|
||
|
65 10D+1 0.00085 0.00000 0.00000 0.00000 0.00071
|
||
|
66 10D-1 0.00130 0.00000 0.00000 0.00000 -0.00202
|
||
|
67 10D+2 0.00000 -0.00136 -0.00065 -0.00404 0.00000
|
||
|
68 10D-2 0.00000 0.00084 -0.00126 -0.00032 0.00000
|
||
|
69 11D 0 0.00000 0.00962 -0.03105 -0.01781 0.00000
|
||
|
70 11D+1 -0.00017 0.00000 0.00000 0.00000 -0.00375
|
||
|
71 11D-1 -0.00054 0.00000 0.00000 0.00000 0.00493
|
||
|
72 11D+2 0.00000 0.01469 0.03184 0.03071 0.00000
|
||
|
73 11D-2 0.00000 -0.00177 -0.02900 -0.01853 0.00000
|
||
|
74 12D 0 0.00000 0.10551 -0.18461 0.07838 0.00000
|
||
|
75 12D+1 0.03560 0.00000 0.00000 0.00000 0.07765
|
||
|
76 12D-1 0.12058 0.00000 0.00000 0.00000 0.37627
|
||
|
77 12D+2 0.00000 0.19660 0.06965 0.22524 0.00000
|
||
|
78 12D-2 0.00000 0.00973 0.13592 -0.16713 0.00000
|
||
|
79 13F 0 0.00081 0.00000 0.00000 0.00000 0.00483
|
||
|
80 13F+1 0.00000 0.00260 0.00043 -0.00159 0.00000
|
||
|
81 13F-1 0.00000 -0.00111 0.00172 -0.00239 0.00000
|
||
|
82 13F+2 0.00176 0.00000 0.00000 0.00000 0.00490
|
||
|
83 13F-2 -0.00036 0.00000 0.00000 0.00000 -0.00056
|
||
|
84 13F+3 0.00000 0.00026 0.00458 0.00080 0.00000
|
||
|
85 13F-3 0.00000 0.00183 -0.00202 -0.00337 0.00000
|
||
|
86 14F 0 -0.00674 0.00000 0.00000 0.00000 -0.03489
|
||
|
87 14F+1 0.00000 -0.01386 -0.02132 0.00180 0.00000
|
||
|
88 14F-1 0.00000 0.01597 -0.00895 0.02108 0.00000
|
||
|
89 14F+2 -0.01115 0.00000 0.00000 0.00000 -0.04451
|
||
|
90 14F-2 0.00401 0.00000 0.00000 0.00000 0.00881
|
||
|
91 14F+3 0.00000 -0.00723 -0.01842 0.00832 0.00000
|
||
|
92 14F-3 0.00000 0.00105 -0.01664 0.01920 0.00000
|
||
|
93 3 H 1S 0.00000 0.00358 -0.00575 -0.01171 0.00000
|
||
|
94 2S 0.00000 -0.65720 -0.03375 0.67192 0.00000
|
||
|
95 3S 0.00000 -2.75964 -1.92135 7.15785 0.00000
|
||
|
96 4S 0.00000 -3.35304 -0.90496 0.52557 0.00000
|
||
|
97 5PX 0.00000 -0.00402 -0.00334 0.00452 0.00000
|
||
|
98 5PY 0.00000 0.00271 -0.00065 0.00003 0.00000
|
||
|
99 5PZ -0.00811 0.00000 0.00000 0.00000 0.00246
|
||
|
100 6PX 0.00000 -0.17979 0.05891 0.26505 0.00000
|
||
|
101 6PY 0.00000 0.03886 0.02677 -0.14981 0.00000
|
||
|
102 6PZ 0.07060 0.00000 0.00000 0.00000 -0.05529
|
||
|
103 7PX 0.00000 -0.31220 -0.01320 1.65353 0.00000
|
||
|
104 7PY 0.00000 -0.04204 0.55434 -1.22770 0.00000
|
||
|
105 7PZ 0.48829 0.00000 0.00000 0.00000 -1.09345
|
||
|
106 8D 0 0.00000 0.00616 -0.00138 -0.00703 0.00000
|
||
|
107 8D+1 -0.00118 0.00000 0.00000 0.00000 -0.00138
|
||
|
108 8D-1 0.00000 0.00000 0.00000 0.00000 0.00136
|
||
|
109 8D+2 0.00000 -0.00664 0.00292 0.01000 0.00000
|
||
|
110 8D-2 0.00000 0.00641 0.00194 -0.00843 0.00000
|
||
|
111 9D 0 0.00000 -0.03231 0.03013 -0.05576 0.00000
|
||
|
112 9D+1 0.09744 0.00000 0.00000 0.00000 -0.06325
|
||
|
113 9D-1 0.02160 0.00000 0.00000 0.00000 -0.03233
|
||
|
114 9D+2 0.00000 0.02643 0.07196 -0.01638 0.00000
|
||
|
115 9D-2 0.00000 -0.07109 -0.01943 -0.10264 0.00000
|
||
|
116 4 H 1S 0.00000 -0.00048 0.00554 0.01441 0.00000
|
||
|
117 2S 0.00000 -0.10460 -0.74259 -0.40523 0.00000
|
||
|
118 3S 0.00000 -0.03141 -6.15845 -1.79318 0.00000
|
||
|
119 4S 0.00000 -0.27163 -0.72548 -2.55637 0.00000
|
||
|
120 5PX 0.00000 0.00097 0.00620 0.00576 0.00000
|
||
|
121 5PY 0.00000 -0.00144 0.00226 -0.00941 0.00000
|
||
|
122 5PZ 0.00087 0.00000 0.00000 0.00000 0.00153
|
||
|
123 6PX 0.00000 0.03906 0.39323 0.22078 0.00000
|
||
|
124 6PY 0.00000 0.03600 -0.18239 -0.02613 0.00000
|
||
|
125 6PZ -0.00177 0.00000 0.00000 0.00000 0.00080
|
||
|
126 7PX 0.00000 0.13979 1.27729 1.24944 0.00000
|
||
|
127 7PY 0.00000 0.34999 -0.94665 0.48581 0.00000
|
||
|
128 7PZ 0.10969 0.00000 0.00000 0.00000 -0.06558
|
||
|
129 8D 0 0.00000 -0.00002 0.01519 0.00607 0.00000
|
||
|
130 8D+1 -0.00114 0.00000 0.00000 0.00000 -0.00180
|
||
|
131 8D-1 -0.00088 0.00000 0.00000 0.00000 -0.00147
|
||
|
132 8D+2 0.00000 0.00103 -0.01670 -0.00771 0.00000
|
||
|
133 8D-2 0.00000 -0.00300 0.01142 0.00741 0.00000
|
||
|
134 9D 0 0.00000 -0.01685 0.05252 0.01907 0.00000
|
||
|
135 9D+1 -0.00009 0.00000 0.00000 0.00000 0.03105
|
||
|
136 9D-1 0.02474 0.00000 0.00000 0.00000 -0.00723
|
||
|
137 9D+2 0.00000 -0.04446 -0.04585 -0.13768 0.00000
|
||
|
138 9D-2 0.00000 -0.03269 0.06002 0.00247 0.00000
|
||
|
139 5 H 1S 0.01014 0.00814 0.00713 -0.00786 0.01305
|
||
|
140 2S 0.28182 -0.74656 -0.05027 0.23425 -0.51921
|
||
|
141 3S 3.86505 -3.41246 0.08145 0.24164 -2.46875
|
||
|
142 4S 6.34454 -0.62035 1.22466 0.76629 1.01195
|
||
|
143 5PX 0.00098 0.00054 0.00156 0.00042 -0.00003
|
||
|
144 5PY 0.00009 0.00281 -0.00313 0.00103 0.00490
|
||
|
145 5PZ -0.00635 0.00279 -0.00149 -0.00127 0.00320
|
||
|
146 6PX -0.04450 0.12968 -0.01675 -0.04203 0.12626
|
||
|
147 6PY -0.02390 0.08441 0.04619 -0.09400 -0.01469
|
||
|
148 6PZ -0.01132 0.22338 0.07118 -0.09959 0.16175
|
||
|
149 7PX -0.22974 0.53850 -0.45914 0.34402 1.18126
|
||
|
150 7PY -0.25218 -0.03425 0.32083 -0.62014 -1.03143
|
||
|
151 7PZ 0.08481 0.79728 0.58361 -0.26157 0.71842
|
||
|
152 8D 0 0.00348 -0.00716 -0.00324 0.00403 -0.00566
|
||
|
153 8D+1 0.00327 -0.00807 -0.00049 0.00348 -0.00569
|
||
|
154 8D-1 0.00248 -0.00766 -0.00121 0.00344 -0.00173
|
||
|
155 8D+2 0.00045 -0.00116 0.00081 -0.00085 -0.00327
|
||
|
156 8D-2 0.00097 -0.00377 -0.00206 0.00276 -0.00155
|
||
|
157 9D 0 -0.09937 -0.01501 -0.03345 -0.00657 -0.04226
|
||
|
158 9D+1 -0.03264 -0.02169 -0.00085 -0.00523 -0.06010
|
||
|
159 9D-1 -0.04734 0.02180 -0.06361 0.07525 0.01359
|
||
|
160 9D+2 -0.00566 -0.03444 0.02513 -0.02650 -0.10363
|
||
|
161 9D-2 -0.03142 0.00458 0.00728 -0.00218 0.00600
|
||
|
162 6 H 1S -0.01014 0.00814 0.00713 -0.00786 -0.01305
|
||
|
163 2S -0.28182 -0.74656 -0.05027 0.23425 0.51921
|
||
|
164 3S -3.86505 -3.41246 0.08145 0.24164 2.46875
|
||
|
165 4S -6.34454 -0.62035 1.22466 0.76629 -1.01195
|
||
|
166 5PX -0.00098 0.00054 0.00156 0.00042 0.00003
|
||
|
167 5PY -0.00009 0.00281 -0.00313 0.00103 -0.00490
|
||
|
168 5PZ -0.00635 -0.00279 0.00149 0.00127 0.00320
|
||
|
169 6PX 0.04450 0.12968 -0.01675 -0.04203 -0.12626
|
||
|
170 6PY 0.02390 0.08441 0.04619 -0.09400 0.01469
|
||
|
171 6PZ -0.01132 -0.22338 -0.07118 0.09959 0.16175
|
||
|
172 7PX 0.22974 0.53850 -0.45914 0.34402 -1.18126
|
||
|
173 7PY 0.25218 -0.03425 0.32083 -0.62014 1.03143
|
||
|
174 7PZ 0.08481 -0.79728 -0.58361 0.26157 0.71842
|
||
|
175 8D 0 -0.00348 -0.00716 -0.00324 0.00403 0.00566
|
||
|
176 8D+1 0.00327 0.00807 0.00049 -0.00348 -0.00569
|
||
|
177 8D-1 0.00248 0.00766 0.00121 -0.00344 -0.00173
|
||
|
178 8D+2 -0.00045 -0.00116 0.00081 -0.00085 0.00327
|
||
|
179 8D-2 -0.00097 -0.00377 -0.00206 0.00276 0.00155
|
||
|
180 9D 0 0.09937 -0.01501 -0.03345 -0.00657 0.04226
|
||
|
181 9D+1 -0.03264 0.02169 0.00085 0.00523 -0.06010
|
||
|
182 9D-1 -0.04734 -0.02180 0.06361 -0.07525 0.01359
|
||
|
183 9D+2 0.00566 -0.03444 0.02513 -0.02650 0.10363
|
||
|
184 9D-2 0.03142 0.00458 0.00728 -0.00218 -0.00600
|
||
|
21 22 23 24 25
|
||
|
V V V V V
|
||
|
Eigenvalues -- 0.21110 0.21560 0.26853 0.26880 0.29277
|
||
|
1 1 C 1S 0.00623 0.00000 -0.00166 -0.00648 0.00000
|
||
|
2 2S -0.01307 0.00000 -0.00763 0.04874 0.00000
|
||
|
3 3S 0.00307 0.00000 -0.01116 0.03690 0.00000
|
||
|
4 4S -0.40263 0.00000 0.01742 -0.34537 0.00000
|
||
|
5 5S 2.82308 0.00000 -3.46618 -1.34989 0.00000
|
||
|
6 6PX -0.10574 0.00000 -0.07552 -0.00052 0.00000
|
||
|
7 6PY 0.00994 0.00000 -0.01918 -0.06150 0.00000
|
||
|
8 6PZ 0.00000 0.11169 0.00000 0.00000 0.06886
|
||
|
9 7PX 0.38308 0.00000 0.16643 0.01451 0.00000
|
||
|
10 7PY -0.01208 0.00000 0.10964 0.04701 0.00000
|
||
|
11 7PZ 0.00000 -0.21714 0.00000 0.00000 -0.32618
|
||
|
12 8PX 4.38687 0.00000 1.10725 1.13776 0.00000
|
||
|
13 8PY -0.16924 0.00000 0.71282 4.57639 0.00000
|
||
|
14 8PZ 0.00000 -1.99612 0.00000 0.00000 -2.86802
|
||
|
15 9PX 1.76776 0.00000 -0.93503 0.74169 0.00000
|
||
|
16 9PY -0.98268 0.00000 1.66665 3.03805 0.00000
|
||
|
17 9PZ 0.00000 -1.70127 0.00000 0.00000 3.11502
|
||
|
18 10D 0 0.01048 0.00000 0.00793 0.01086 0.00000
|
||
|
19 10D+1 0.00000 -0.01622 0.00000 0.00000 0.00497
|
||
|
20 10D-1 0.00000 -0.00635 0.00000 0.00000 -0.01777
|
||
|
21 10D+2 -0.01175 0.00000 -0.00047 0.00992 0.00000
|
||
|
22 10D-2 -0.00149 0.00000 0.01716 -0.00409 0.00000
|
||
|
23 11D 0 0.26170 0.00000 0.28294 0.03875 0.00000
|
||
|
24 11D+1 0.00000 -0.12134 0.00000 0.00000 -0.45978
|
||
|
25 11D-1 0.00000 -0.13061 0.00000 0.00000 -0.08233
|
||
|
26 11D+2 -0.25966 0.00000 -0.06080 0.17872 0.00000
|
||
|
27 11D-2 0.35157 0.00000 -0.07771 0.03900 0.00000
|
||
|
28 12D 0 0.11393 0.00000 0.78722 0.54427 0.00000
|
||
|
29 12D+1 0.00000 1.03378 0.00000 0.00000 -2.25974
|
||
|
30 12D-1 0.00000 -0.17862 0.00000 0.00000 0.86782
|
||
|
31 12D+2 -0.40894 0.00000 -0.03967 0.63997 0.00000
|
||
|
32 12D-2 2.03377 0.00000 -2.58091 1.55304 0.00000
|
||
|
33 13F 0 0.00000 0.00077 0.00000 0.00000 -0.00328
|
||
|
34 13F+1 0.00006 0.00000 0.00262 0.00250 0.00000
|
||
|
35 13F-1 0.01293 0.00000 0.00382 -0.00310 0.00000
|
||
|
36 13F+2 0.00000 -0.00248 0.00000 0.00000 0.00409
|
||
|
37 13F-2 0.00000 -0.00556 0.00000 0.00000 -0.01203
|
||
|
38 13F+3 0.00639 0.00000 0.00209 -0.00276 0.00000
|
||
|
39 13F-3 -0.00960 0.00000 -0.00264 -0.00999 0.00000
|
||
|
40 14F 0 0.00000 -0.04760 0.00000 0.00000 -0.08518
|
||
|
41 14F+1 -0.00382 0.00000 0.04074 -0.03771 0.00000
|
||
|
42 14F-1 0.07055 0.00000 0.09949 -0.05382 0.00000
|
||
|
43 14F+2 0.00000 -0.00562 0.00000 0.00000 -0.15653
|
||
|
44 14F-2 0.00000 -0.05176 0.00000 0.00000 -0.13210
|
||
|
45 14F+3 0.12407 0.00000 0.06420 -0.04949 0.00000
|
||
|
46 14F-3 -0.02609 0.00000 -0.05984 -0.05459 0.00000
|
||
|
47 2 O 1S -0.01796 0.00000 0.02034 0.02264 0.00000
|
||
|
48 2S 0.05396 0.00000 -0.06918 -0.11963 0.00000
|
||
|
49 3S 0.01768 0.00000 -0.02022 -0.03682 0.00000
|
||
|
50 4S -0.93005 0.00000 0.37762 0.84715 0.00000
|
||
|
51 5S -6.46450 0.00000 6.39312 1.07180 0.00000
|
||
|
52 6PX 0.04099 0.00000 -0.00646 0.01936 0.00000
|
||
|
53 6PY 0.01699 0.00000 -0.00163 -0.07680 0.00000
|
||
|
54 6PZ 0.00000 -0.02890 0.00000 0.00000 -0.01421
|
||
|
55 7PX 0.00389 0.00000 0.01277 0.02236 0.00000
|
||
|
56 7PY 0.02442 0.00000 -0.00709 -0.08938 0.00000
|
||
|
57 7PZ 0.00000 -0.04072 0.00000 0.00000 -0.03948
|
||
|
58 8PX 0.21535 0.00000 -0.35419 -0.27157 0.00000
|
||
|
59 8PY -0.06699 0.00000 0.39004 0.72287 0.00000
|
||
|
60 8PZ 0.00000 0.23050 0.00000 0.00000 -0.52193
|
||
|
61 9PX 0.93535 0.00000 -1.17696 -0.74774 0.00000
|
||
|
62 9PY -1.67666 0.00000 2.76669 -0.63986 0.00000
|
||
|
63 9PZ 0.00000 1.43267 0.00000 0.00000 -2.99877
|
||
|
64 10D 0 0.00101 0.00000 -0.00016 0.00205 0.00000
|
||
|
65 10D+1 0.00000 -0.00254 0.00000 0.00000 0.00070
|
||
|
66 10D-1 0.00000 0.00279 0.00000 0.00000 0.00123
|
||
|
67 10D+2 -0.00118 0.00000 0.00232 0.00381 0.00000
|
||
|
68 10D-2 -0.00275 0.00000 -0.00363 -0.00030 0.00000
|
||
|
69 11D 0 0.01348 0.00000 -0.01091 -0.01524 0.00000
|
||
|
70 11D+1 0.00000 -0.00103 0.00000 0.00000 0.01058
|
||
|
71 11D-1 0.00000 -0.00705 0.00000 0.00000 0.01143
|
||
|
72 11D+2 -0.01157 0.00000 0.00107 -0.04491 0.00000
|
||
|
73 11D-2 0.02460 0.00000 -0.00497 0.00385 0.00000
|
||
|
74 12D 0 -0.01867 0.00000 0.10543 0.03951 0.00000
|
||
|
75 12D+1 0.00000 0.14630 0.00000 0.00000 -0.34585
|
||
|
76 12D-1 0.00000 -0.02510 0.00000 0.00000 -0.06091
|
||
|
77 12D+2 0.08598 0.00000 -0.22370 -0.11993 0.00000
|
||
|
78 12D-2 0.10543 0.00000 0.05819 -0.11366 0.00000
|
||
|
79 13F 0 0.00000 0.00188 0.00000 0.00000 -0.00597
|
||
|
80 13F+1 0.00228 0.00000 -0.00149 -0.00138 0.00000
|
||
|
81 13F-1 -0.00037 0.00000 -0.00018 -0.00168 0.00000
|
||
|
82 13F+2 0.00000 -0.00360 0.00000 0.00000 0.00087
|
||
|
83 13F-2 0.00000 0.00037 0.00000 0.00000 -0.00072
|
||
|
84 13F+3 0.00057 0.00000 0.00173 -0.00176 0.00000
|
||
|
85 13F-3 0.00118 0.00000 -0.00141 -0.00142 0.00000
|
||
|
86 14F 0 0.00000 -0.01333 0.00000 0.00000 0.03405
|
||
|
87 14F+1 -0.01148 0.00000 0.01243 0.00958 0.00000
|
||
|
88 14F-1 -0.00063 0.00000 -0.00191 0.00392 0.00000
|
||
|
89 14F+2 0.00000 0.01843 0.00000 0.00000 -0.01334
|
||
|
90 14F-2 0.00000 -0.00625 0.00000 0.00000 0.01296
|
||
|
91 14F+3 -0.00881 0.00000 -0.00159 0.00021 0.00000
|
||
|
92 14F-3 0.00235 0.00000 0.00038 -0.00848 0.00000
|
||
|
93 3 H 1S -0.02211 0.00000 -0.02633 0.01751 0.00000
|
||
|
94 2S 1.02720 0.00000 0.26797 0.04599 0.00000
|
||
|
95 3S 10.23615 0.00000 1.04905 2.40898 0.00000
|
||
|
96 4S 3.46089 0.00000 -0.17960 0.86204 0.00000
|
||
|
97 5PX 0.00875 0.00000 0.00597 -0.00224 0.00000
|
||
|
98 5PY -0.00319 0.00000 0.00108 0.00020 0.00000
|
||
|
99 5PZ 0.00000 0.00593 0.00000 0.00000 0.00234
|
||
|
100 6PX 0.43569 0.00000 0.12041 0.01582 0.00000
|
||
|
101 6PY -0.09508 0.00000 -0.15800 -0.01922 0.00000
|
||
|
102 6PZ 0.00000 0.00199 0.00000 0.00000 -0.10961
|
||
|
103 7PX 3.73289 0.00000 1.34619 0.46352 0.00000
|
||
|
104 7PY -0.06408 0.00000 -2.72393 0.04492 0.00000
|
||
|
105 7PZ 0.00000 0.98944 0.00000 0.00000 -2.01514
|
||
|
106 8D 0 -0.00875 0.00000 -0.00082 -0.00057 0.00000
|
||
|
107 8D+1 0.00000 0.00156 0.00000 0.00000 -0.00657
|
||
|
108 8D-1 0.00000 0.00527 0.00000 0.00000 -0.00220
|
||
|
109 8D+2 0.01432 0.00000 0.00222 0.00417 0.00000
|
||
|
110 8D-2 -0.00819 0.00000 -0.00215 0.00205 0.00000
|
||
|
111 9D 0 -0.05855 0.00000 -0.10255 -0.01175 0.00000
|
||
|
112 9D+1 0.00000 0.03413 0.00000 0.00000 -0.13156
|
||
|
113 9D-1 0.00000 -0.09491 0.00000 0.00000 0.00192
|
||
|
114 9D+2 0.17376 0.00000 0.00792 -0.02275 0.00000
|
||
|
115 9D-2 -0.05449 0.00000 -0.20962 0.00029 0.00000
|
||
|
116 4 H 1S -0.01216 0.00000 0.03880 -0.00516 0.00000
|
||
|
117 2S -0.07733 0.00000 0.48879 0.13034 0.00000
|
||
|
118 3S 3.48960 0.00000 -2.33639 3.74919 0.00000
|
||
|
119 4S -0.42484 0.00000 1.78732 1.98034 0.00000
|
||
|
120 5PX -0.00434 0.00000 0.00368 -0.00258 0.00000
|
||
|
121 5PY 0.00079 0.00000 0.00033 -0.00480 0.00000
|
||
|
122 5PZ 0.00000 -0.00016 0.00000 0.00000 -0.00460
|
||
|
123 6PX -0.15630 0.00000 -0.00918 -0.03257 0.00000
|
||
|
124 6PY 0.00871 0.00000 -0.01219 0.08569 0.00000
|
||
|
125 6PZ 0.00000 -0.10834 0.00000 0.00000 0.18096
|
||
|
126 7PX -1.66529 0.00000 1.31117 -0.99075 0.00000
|
||
|
127 7PY 1.41886 0.00000 -1.68120 1.65216 0.00000
|
||
|
128 7PZ 0.00000 -1.23923 0.00000 0.00000 1.59966
|
||
|
129 8D 0 -0.00157 0.00000 -0.00385 0.00212 0.00000
|
||
|
130 8D+1 0.00000 0.00081 0.00000 0.00000 0.00061
|
||
|
131 8D-1 0.00000 0.00284 0.00000 0.00000 0.00074
|
||
|
132 8D+2 0.01086 0.00000 -0.00374 -0.00134 0.00000
|
||
|
133 8D-2 -0.00225 0.00000 -0.00170 -0.00106 0.00000
|
||
|
134 9D 0 -0.10949 0.00000 0.09830 -0.04945 0.00000
|
||
|
135 9D+1 0.00000 0.14185 0.00000 0.00000 -0.21017
|
||
|
136 9D-1 0.00000 -0.12075 0.00000 0.00000 0.07855
|
||
|
137 9D+2 0.06532 0.00000 -0.00884 -0.06291 0.00000
|
||
|
138 9D-2 -0.12512 0.00000 0.09667 -0.02495 0.00000
|
||
|
139 5 H 1S 0.00771 -0.01591 0.01906 0.01927 -0.01239
|
||
|
140 2S -0.36306 0.28912 -0.29099 -0.04280 0.64535
|
||
|
141 3S -4.54926 3.03512 -1.26313 -2.49093 7.14464
|
||
|
142 4S -1.67655 2.70265 -0.43435 -1.42575 -1.88752
|
||
|
143 5PX 0.00117 -0.00326 -0.00508 0.00196 -0.00512
|
||
|
144 5PY 0.00257 -0.00242 -0.00178 0.00428 0.00052
|
||
|
145 5PZ 0.00262 -0.00169 0.00846 0.00197 -0.00324
|
||
|
146 6PX 0.05989 -0.12136 0.14239 -0.01739 -0.02346
|
||
|
147 6PY 0.06888 -0.07841 0.11074 -0.11327 -0.23475
|
||
|
148 6PZ 0.17628 -0.17255 0.03370 0.04072 -0.24521
|
||
|
149 7PX 0.20017 -1.49322 1.28438 0.21051 0.02510
|
||
|
150 7PY 0.27100 -0.52293 1.39544 -1.27796 -2.99948
|
||
|
151 7PZ 1.83214 -1.77858 0.09731 1.23031 -2.51612
|
||
|
152 8D 0 -0.00472 0.00250 0.00070 0.00209 0.00693
|
||
|
153 8D+1 -0.00482 0.00543 -0.00474 0.00128 0.00430
|
||
|
154 8D-1 -0.00296 0.00438 -0.00218 -0.00162 0.00617
|
||
|
155 8D+2 -0.00172 -0.00035 -0.00031 0.00363 0.00164
|
||
|
156 8D-2 -0.00335 0.00206 -0.00434 0.00022 0.00244
|
||
|
157 9D 0 -0.07491 0.09619 0.06781 -0.11311 0.05791
|
||
|
158 9D+1 -0.02265 0.10478 -0.08912 -0.01287 0.00697
|
||
|
159 9D-1 -0.06099 0.07997 -0.12633 0.10045 0.22381
|
||
|
160 9D+2 0.00639 0.04321 -0.02031 -0.06992 -0.15084
|
||
|
161 9D-2 -0.01263 0.08793 0.00626 0.02792 0.10926
|
||
|
162 6 H 1S 0.00771 0.01591 0.01906 0.01927 0.01239
|
||
|
163 2S -0.36306 -0.28912 -0.29099 -0.04280 -0.64535
|
||
|
164 3S -4.54926 -3.03512 -1.26313 -2.49093 -7.14464
|
||
|
165 4S -1.67655 -2.70265 -0.43435 -1.42575 1.88752
|
||
|
166 5PX 0.00117 0.00326 -0.00508 0.00196 0.00512
|
||
|
167 5PY 0.00257 0.00242 -0.00178 0.00428 -0.00052
|
||
|
168 5PZ -0.00262 -0.00169 -0.00846 -0.00197 -0.00324
|
||
|
169 6PX 0.05989 0.12136 0.14239 -0.01739 0.02346
|
||
|
170 6PY 0.06888 0.07841 0.11074 -0.11327 0.23475
|
||
|
171 6PZ -0.17628 -0.17255 -0.03370 -0.04072 -0.24521
|
||
|
172 7PX 0.20017 1.49322 1.28438 0.21051 -0.02510
|
||
|
173 7PY 0.27100 0.52293 1.39544 -1.27796 2.99948
|
||
|
174 7PZ -1.83214 -1.77858 -0.09731 -1.23031 -2.51612
|
||
|
175 8D 0 -0.00472 -0.00250 0.00070 0.00209 -0.00693
|
||
|
176 8D+1 0.00482 0.00543 0.00474 -0.00128 0.00430
|
||
|
177 8D-1 0.00296 0.00438 0.00218 0.00162 0.00617
|
||
|
178 8D+2 -0.00172 0.00035 -0.00031 0.00363 -0.00164
|
||
|
179 8D-2 -0.00335 -0.00206 -0.00434 0.00022 -0.00244
|
||
|
180 9D 0 -0.07491 -0.09619 0.06781 -0.11311 -0.05791
|
||
|
181 9D+1 0.02265 0.10478 0.08912 0.01287 0.00697
|
||
|
182 9D-1 0.06099 0.07997 0.12633 -0.10045 0.22381
|
||
|
183 9D+2 0.00639 -0.04321 -0.02031 -0.06992 0.15084
|
||
|
184 9D-2 -0.01263 -0.08793 0.00626 0.02792 -0.10926
|
||
|
26 27 28 29 30
|
||
|
V V V V V
|
||
|
Eigenvalues -- 0.30032 0.32080 0.32173 0.33288 0.34334
|
||
|
1 1 C 1S 0.01031 0.00000 -0.02092 -0.03431 0.00000
|
||
|
2 2S 0.03962 0.00000 0.03999 0.03967 0.00000
|
||
|
3 3S 0.03925 0.00000 -0.03213 -0.03630 0.00000
|
||
|
4 4S 2.15863 0.00000 3.02039 -0.19134 0.00000
|
||
|
5 5S -0.33239 0.00000 2.08781 4.67997 0.00000
|
||
|
6 6PX -0.00324 0.00000 0.06365 -0.03284 0.00000
|
||
|
7 6PY -0.03515 0.00000 -0.00012 0.01759 0.00000
|
||
|
8 6PZ 0.00000 -0.01934 0.00000 0.00000 0.05490
|
||
|
9 7PX 0.08589 0.00000 -0.08698 0.07598 0.00000
|
||
|
10 7PY -0.20249 0.00000 0.08042 0.04615 0.00000
|
||
|
11 7PZ 0.00000 -0.08066 0.00000 0.00000 0.05786
|
||
|
12 8PX -0.66503 0.00000 4.80950 -1.45246 0.00000
|
||
|
13 8PY -0.32988 0.00000 0.05839 1.51979 0.00000
|
||
|
14 8PZ 0.00000 -2.09589 0.00000 0.00000 6.02276
|
||
|
15 9PX -0.87873 0.00000 5.07508 -1.79612 0.00000
|
||
|
16 9PY -0.52929 0.00000 0.12214 0.72051 0.00000
|
||
|
17 9PZ 0.00000 -1.29577 0.00000 0.00000 4.75288
|
||
|
18 10D 0 -0.00931 0.00000 0.00903 -0.01084 0.00000
|
||
|
19 10D+1 0.00000 -0.01508 0.00000 0.00000 0.00917
|
||
|
20 10D-1 0.00000 0.00988 0.00000 0.00000 0.00259
|
||
|
21 10D+2 0.00413 0.00000 -0.00342 0.00139 0.00000
|
||
|
22 10D-2 0.00601 0.00000 -0.00421 0.00040 0.00000
|
||
|
23 11D 0 0.20235 0.00000 0.05678 0.38141 0.00000
|
||
|
24 11D+1 0.00000 0.22190 0.00000 0.00000 0.11013
|
||
|
25 11D-1 0.00000 -0.04551 0.00000 0.00000 0.03926
|
||
|
26 11D+2 -0.28273 0.00000 0.02026 0.02297 0.00000
|
||
|
27 11D-2 -0.02352 0.00000 0.03335 0.06576 0.00000
|
||
|
28 12D 0 1.30089 0.00000 0.81111 1.94222 0.00000
|
||
|
29 12D+1 0.00000 1.63964 0.00000 0.00000 1.46301
|
||
|
30 12D-1 0.00000 -0.08282 0.00000 0.00000 0.60937
|
||
|
31 12D+2 -0.63826 0.00000 -0.40232 0.29769 0.00000
|
||
|
32 12D-2 -1.27264 0.00000 -0.41972 -0.88787 0.00000
|
||
|
33 13F 0 0.00000 -0.00239 0.00000 0.00000 -0.00001
|
||
|
34 13F+1 -0.00056 0.00000 0.01268 0.01156 0.00000
|
||
|
35 13F-1 0.00545 0.00000 0.00830 0.00449 0.00000
|
||
|
36 13F+2 0.00000 0.00401 0.00000 0.00000 0.00063
|
||
|
37 13F-2 0.00000 0.00693 0.00000 0.00000 0.01069
|
||
|
38 13F+3 0.00128 0.00000 0.00116 -0.00263 0.00000
|
||
|
39 13F-3 0.00516 0.00000 0.00847 -0.00375 0.00000
|
||
|
40 14F 0 0.00000 0.12053 0.00000 0.00000 0.08834
|
||
|
41 14F+1 -0.04605 0.00000 0.02500 0.08090 0.00000
|
||
|
42 14F-1 -0.03148 0.00000 0.07194 0.04858 0.00000
|
||
|
43 14F+2 0.00000 0.08321 0.00000 0.00000 0.02938
|
||
|
44 14F-2 0.00000 -0.08877 0.00000 0.00000 -0.07330
|
||
|
45 14F+3 0.15491 0.00000 -0.12448 0.07712 0.00000
|
||
|
46 14F-3 0.01314 0.00000 0.00932 0.02311 0.00000
|
||
|
47 2 O 1S -0.00258 0.00000 0.00633 0.00782 0.00000
|
||
|
48 2S 0.01790 0.00000 -0.01885 -0.07686 0.00000
|
||
|
49 3S 0.00703 0.00000 -0.00518 -0.02858 0.00000
|
||
|
50 4S -0.31388 0.00000 0.06420 0.58261 0.00000
|
||
|
51 5S -0.22508 0.00000 2.37364 3.65164 0.00000
|
||
|
52 6PX 0.02352 0.00000 0.04773 0.02473 0.00000
|
||
|
53 6PY -0.00818 0.00000 0.00747 -0.02350 0.00000
|
||
|
54 6PZ 0.00000 -0.02408 0.00000 0.00000 0.03556
|
||
|
55 7PX 0.00709 0.00000 0.08894 0.06006 0.00000
|
||
|
56 7PY 0.00735 0.00000 0.00496 -0.02040 0.00000
|
||
|
57 7PZ 0.00000 -0.03062 0.00000 0.00000 0.06784
|
||
|
58 8PX 0.51356 0.00000 -0.14225 1.08893 0.00000
|
||
|
59 8PY 0.12391 0.00000 0.08659 -0.10484 0.00000
|
||
|
60 8PZ 0.00000 -0.59858 0.00000 0.00000 -0.18795
|
||
|
61 9PX 1.69320 0.00000 -1.47020 1.99498 0.00000
|
||
|
62 9PY 0.24533 0.00000 1.25570 1.13300 0.00000
|
||
|
63 9PZ 0.00000 -0.44577 0.00000 0.00000 -0.79469
|
||
|
64 10D 0 -0.00120 0.00000 -0.00003 0.00056 0.00000
|
||
|
65 10D+1 0.00000 0.00318 0.00000 0.00000 0.00179
|
||
|
66 10D-1 0.00000 -0.00112 0.00000 0.00000 -0.00076
|
||
|
67 10D+2 -0.00397 0.00000 -0.00244 -0.00062 0.00000
|
||
|
68 10D-2 -0.00238 0.00000 -0.00153 0.00007 0.00000
|
||
|
69 11D 0 0.00770 0.00000 0.01091 -0.00674 0.00000
|
||
|
70 11D+1 0.00000 -0.01127 0.00000 0.00000 0.00422
|
||
|
71 11D-1 0.00000 -0.01175 0.00000 0.00000 0.00892
|
||
|
72 11D+2 0.01050 0.00000 0.00617 0.02016 0.00000
|
||
|
73 11D-2 0.01214 0.00000 0.02023 -0.01730 0.00000
|
||
|
74 12D 0 -0.00116 0.00000 -0.06707 -0.30942 0.00000
|
||
|
75 12D+1 0.00000 -0.58153 0.00000 0.00000 -0.09532
|
||
|
76 12D-1 0.00000 0.43260 0.00000 0.00000 -0.09933
|
||
|
77 12D+2 0.59273 0.00000 0.13805 0.46861 0.00000
|
||
|
78 12D-2 0.44010 0.00000 -0.21375 -0.00226 0.00000
|
||
|
79 13F 0 0.00000 -0.00247 0.00000 0.00000 -0.00168
|
||
|
80 13F+1 0.00342 0.00000 0.00154 0.00202 0.00000
|
||
|
81 13F-1 0.00119 0.00000 0.00077 0.00063 0.00000
|
||
|
82 13F+2 0.00000 0.00952 0.00000 0.00000 -0.00215
|
||
|
83 13F-2 0.00000 -0.00104 0.00000 0.00000 0.00135
|
||
|
84 13F+3 -0.00340 0.00000 -0.00495 0.00047 0.00000
|
||
|
85 13F-3 -0.00536 0.00000 -0.00142 -0.00332 0.00000
|
||
|
86 14F 0 0.00000 0.02884 0.00000 0.00000 0.00229
|
||
|
87 14F+1 -0.01810 0.00000 -0.01021 -0.03810 0.00000
|
||
|
88 14F-1 -0.01088 0.00000 -0.00065 -0.00062 0.00000
|
||
|
89 14F+2 0.00000 -0.06861 0.00000 0.00000 0.00790
|
||
|
90 14F-2 0.00000 0.01026 0.00000 0.00000 -0.01089
|
||
|
91 14F+3 0.03893 0.00000 0.02707 0.02273 0.00000
|
||
|
92 14F-3 0.06292 0.00000 0.01347 0.00198 0.00000
|
||
|
93 3 H 1S 0.02238 0.00000 -0.05166 -0.00156 0.00000
|
||
|
94 2S 0.46975 0.00000 0.06238 0.03024 0.00000
|
||
|
95 3S 0.49996 0.00000 0.57560 -1.76688 0.00000
|
||
|
96 4S -0.51642 0.00000 4.44369 -1.62433 0.00000
|
||
|
97 5PX 0.00068 0.00000 0.00873 0.00920 0.00000
|
||
|
98 5PY 0.00387 0.00000 0.00209 0.00239 0.00000
|
||
|
99 5PZ 0.00000 -0.00179 0.00000 0.00000 0.00654
|
||
|
100 6PX 0.11221 0.00000 -0.21304 0.01372 0.00000
|
||
|
101 6PY -0.23552 0.00000 0.06808 -0.08311 0.00000
|
||
|
102 6PZ 0.00000 0.11285 0.00000 0.00000 -0.11125
|
||
|
103 7PX -1.31004 0.00000 -1.71522 0.84781 0.00000
|
||
|
104 7PY -1.82234 0.00000 -0.32093 -1.11007 0.00000
|
||
|
105 7PZ 0.00000 2.22276 0.00000 0.00000 -1.24234
|
||
|
106 8D 0 -0.00391 0.00000 0.00358 0.00520 0.00000
|
||
|
107 8D+1 0.00000 0.00232 0.00000 0.00000 0.00699
|
||
|
108 8D-1 0.00000 0.00449 0.00000 0.00000 -0.00035
|
||
|
109 8D+2 0.00718 0.00000 -0.00415 -0.00421 0.00000
|
||
|
110 8D-2 -0.00803 0.00000 0.00599 0.00307 0.00000
|
||
|
111 9D 0 -0.02293 0.00000 0.09188 -0.14868 0.00000
|
||
|
112 9D+1 0.00000 0.15802 0.00000 0.00000 -0.17580
|
||
|
113 9D-1 0.00000 -0.12712 0.00000 0.00000 -0.03054
|
||
|
114 9D+2 -0.19585 0.00000 -0.23809 0.08575 0.00000
|
||
|
115 9D-2 -0.17057 0.00000 0.12477 -0.11626 0.00000
|
||
|
116 4 H 1S -0.01346 0.00000 -0.01527 -0.00807 0.00000
|
||
|
117 2S -0.18838 0.00000 -0.02751 -1.06389 0.00000
|
||
|
118 3S -1.33840 0.00000 -2.85751 -2.02862 0.00000
|
||
|
119 4S -0.34397 0.00000 -0.54829 0.73799 0.00000
|
||
|
120 5PX -0.00446 0.00000 -0.00750 0.00712 0.00000
|
||
|
121 5PY 0.00636 0.00000 -0.00009 -0.00250 0.00000
|
||
|
122 5PZ 0.00000 -0.00596 0.00000 0.00000 0.00016
|
||
|
123 6PX -0.11392 0.00000 0.01977 0.16734 0.00000
|
||
|
124 6PY -0.29911 0.00000 -0.08799 -0.14680 0.00000
|
||
|
125 6PZ 0.00000 0.33759 0.00000 0.00000 0.01934
|
||
|
126 7PX -1.00070 0.00000 0.38269 -1.09023 0.00000
|
||
|
127 7PY -1.45934 0.00000 -2.08265 0.11400 0.00000
|
||
|
128 7PZ 0.00000 2.10576 0.00000 0.00000 -0.00585
|
||
|
129 8D 0 0.00345 0.00000 -0.00206 0.01254 0.00000
|
||
|
130 8D+1 0.00000 -0.00461 0.00000 0.00000 0.00159
|
||
|
131 8D-1 0.00000 0.00548 0.00000 0.00000 0.00239
|
||
|
132 8D+2 0.00842 0.00000 -0.00344 -0.00637 0.00000
|
||
|
133 8D-2 0.00632 0.00000 0.00392 0.01281 0.00000
|
||
|
134 9D 0 -0.09575 0.00000 0.10301 -0.11901 0.00000
|
||
|
135 9D+1 0.00000 -0.36930 0.00000 0.00000 -0.03897
|
||
|
136 9D-1 0.00000 0.09531 0.00000 0.00000 -0.03324
|
||
|
137 9D+2 0.22038 0.00000 0.16934 0.10444 0.00000
|
||
|
138 9D-2 0.19421 0.00000 0.12006 -0.07767 0.00000
|
||
|
139 5 H 1S 0.01487 -0.00953 0.02511 -0.02674 0.04904
|
||
|
140 2S -0.00108 0.00709 -0.54360 -0.47051 -0.44504
|
||
|
141 3S -0.17704 0.37652 -2.47565 -3.08940 -4.77364
|
||
|
142 4S 0.47168 1.14552 -2.33279 -0.07421 -3.93508
|
||
|
143 5PX 0.00139 0.00108 0.00430 -0.00443 -0.00033
|
||
|
144 5PY -0.00241 0.00025 -0.00162 0.00068 -0.00588
|
||
|
145 5PZ 0.00484 0.00460 0.00059 -0.00009 0.01057
|
||
|
146 6PX 0.06786 -0.03941 -0.04070 0.16896 0.06213
|
||
|
147 6PY 0.05203 0.10292 0.03906 0.10592 0.12405
|
||
|
148 6PZ -0.05526 -0.03478 0.10230 0.07623 -0.10519
|
||
|
149 7PX 1.40023 -1.28893 -1.55114 1.12957 0.37276
|
||
|
150 7PY 1.00093 0.74784 0.17685 0.68032 1.34470
|
||
|
151 7PZ -0.61938 -0.23809 -0.13685 -1.71082 -1.54370
|
||
|
152 8D 0 0.00472 -0.00264 -0.00040 -0.00438 -0.00927
|
||
|
153 8D+1 0.00086 0.00319 -0.00935 -0.00891 -0.00060
|
||
|
154 8D-1 0.00057 0.00075 -0.00337 -0.01091 -0.00067
|
||
|
155 8D+2 -0.00163 0.00040 -0.00221 0.00010 -0.00177
|
||
|
156 8D-2 0.00204 -0.00502 -0.00376 -0.00572 -0.00124
|
||
|
157 9D 0 0.08120 0.05001 -0.02729 0.17984 0.34014
|
||
|
158 9D+1 -0.06905 0.06200 0.18775 0.01933 0.09760
|
||
|
159 9D-1 -0.02737 -0.11629 0.07254 0.04048 0.01290
|
||
|
160 9D+2 -0.00606 0.09914 0.07543 -0.04429 0.06759
|
||
|
161 9D-2 -0.09365 0.03705 0.07170 -0.04060 -0.01164
|
||
|
162 6 H 1S 0.01487 0.00953 0.02511 -0.02674 -0.04904
|
||
|
163 2S -0.00108 -0.00709 -0.54360 -0.47051 0.44504
|
||
|
164 3S -0.17704 -0.37652 -2.47565 -3.08940 4.77364
|
||
|
165 4S 0.47168 -1.14552 -2.33279 -0.07421 3.93508
|
||
|
166 5PX 0.00139 -0.00108 0.00430 -0.00443 0.00033
|
||
|
167 5PY -0.00241 -0.00025 -0.00162 0.00068 0.00588
|
||
|
168 5PZ -0.00484 0.00460 -0.00059 0.00009 0.01057
|
||
|
169 6PX 0.06786 0.03941 -0.04070 0.16896 -0.06213
|
||
|
170 6PY 0.05203 -0.10292 0.03906 0.10592 -0.12405
|
||
|
171 6PZ 0.05526 -0.03478 -0.10230 -0.07623 -0.10519
|
||
|
172 7PX 1.40023 1.28893 -1.55114 1.12957 -0.37276
|
||
|
173 7PY 1.00093 -0.74784 0.17685 0.68032 -1.34470
|
||
|
174 7PZ 0.61938 -0.23809 0.13685 1.71082 -1.54370
|
||
|
175 8D 0 0.00472 0.00264 -0.00040 -0.00438 0.00927
|
||
|
176 8D+1 -0.00086 0.00319 0.00935 0.00891 -0.00060
|
||
|
177 8D-1 -0.00057 0.00075 0.00337 0.01091 -0.00067
|
||
|
178 8D+2 -0.00163 -0.00040 -0.00221 0.00010 0.00177
|
||
|
179 8D-2 0.00204 0.00502 -0.00376 -0.00572 0.00124
|
||
|
180 9D 0 0.08120 -0.05001 -0.02729 0.17984 -0.34014
|
||
|
181 9D+1 0.06905 0.06200 -0.18775 -0.01933 0.09760
|
||
|
182 9D-1 0.02737 -0.11629 -0.07254 -0.04048 0.01290
|
||
|
183 9D+2 -0.00606 -0.09914 0.07543 -0.04429 -0.06759
|
||
|
184 9D-2 -0.09365 -0.03705 0.07170 -0.04060 0.01164
|
||
|
31 32 33 34 35
|
||
|
V V V V V
|
||
|
Eigenvalues -- 0.35148 0.36899 0.39140 0.40863 0.43260
|
||
|
1 1 C 1S 0.00000 0.06285 -0.04529 -0.02071 -0.01715
|
||
|
2 2S 0.00000 -0.11840 0.12133 0.07605 0.06012
|
||
|
3 3S 0.00000 0.10697 -0.07041 0.01337 -0.01002
|
||
|
4 4S 0.00000 -10.96625 14.41229 2.63801 5.42498
|
||
|
5 5S 0.00000 -12.85799 6.99794 -0.77174 -3.75774
|
||
|
6 6PX 0.00000 -0.01504 -0.00515 -0.03822 0.09860
|
||
|
7 6PY 0.00000 -0.01333 0.08228 -0.02598 -0.04007
|
||
|
8 6PZ -0.00665 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PX 0.00000 -0.00018 -0.00647 -0.02406 0.74441
|
||
|
10 7PY 0.00000 0.07632 0.51131 0.26654 0.18522
|
||
|
11 7PZ 0.00670 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PX 0.00000 1.59144 0.36224 -1.33689 5.29636
|
||
|
13 8PY 0.00000 -0.80174 3.52101 -0.34002 -0.75833
|
||
|
14 8PZ -0.99485 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PX 0.00000 -0.38037 -0.90315 -0.66725 0.04732
|
||
|
16 9PY 0.00000 0.08738 0.98558 0.52691 -0.00978
|
||
|
17 9PZ -0.81218 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10D 0 0.00000 -0.00492 0.00793 0.00598 -0.00070
|
||
|
19 10D+1 -0.00058 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00002 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 -0.00072 0.01678 0.00971 0.00357
|
||
|
22 10D-2 0.00000 0.00179 0.00450 -0.00898 -0.00046
|
||
|
23 11D 0 0.00000 0.19659 -0.06689 0.24724 0.30747
|
||
|
24 11D+1 -0.05254 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 -0.03210 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 -0.09002 -0.10000 -0.16906 0.15154
|
||
|
27 11D-2 0.00000 -0.11865 -0.10513 0.31126 0.23013
|
||
|
28 12D 0 0.00000 1.46077 -1.04898 -0.00374 -0.87192
|
||
|
29 12D+1 -0.62254 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12D-1 -0.25072 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12D+2 0.00000 -2.30415 -2.93339 -1.30385 1.85733
|
||
|
32 12D-2 0.00000 -1.64838 -1.09957 -0.16378 -1.85405
|
||
|
33 13F 0 -0.00859 0.00000 0.00000 0.00000 0.00000
|
||
|
34 13F+1 0.00000 -0.01993 0.02072 0.01300 0.01759
|
||
|
35 13F-1 0.00000 -0.01426 0.02020 0.00339 0.01295
|
||
|
36 13F+2 0.00449 0.00000 0.00000 0.00000 0.00000
|
||
|
37 13F-2 -0.00228 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00643 -0.01289 0.00546 0.00010
|
||
|
39 13F-3 0.00000 -0.02281 0.01492 0.00886 0.00004
|
||
|
40 14F 0 0.30126 0.00000 0.00000 0.00000 0.00000
|
||
|
41 14F+1 0.00000 -0.20817 0.22059 -0.10624 0.11012
|
||
|
42 14F-1 0.00000 -0.17731 0.12605 0.30604 0.06881
|
||
|
43 14F+2 -0.21536 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 -0.02730 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.06999 -0.04884 -0.21160 -0.02114
|
||
|
46 14F-3 0.00000 -0.20498 0.18580 -0.24005 -0.07249
|
||
|
47 2 O 1S 0.00000 0.00256 -0.01452 0.01982 0.00628
|
||
|
48 2S 0.00000 -0.09725 0.06737 -0.05923 -0.03159
|
||
|
49 3S 0.00000 -0.04428 0.02324 -0.01983 -0.01847
|
||
|
50 4S 0.00000 1.72647 -0.74134 -0.46018 0.98158
|
||
|
51 5S 0.00000 15.28866 -0.33337 0.63665 14.81678
|
||
|
52 6PX 0.00000 0.02492 0.02797 -0.01417 0.05117
|
||
|
53 6PY 0.00000 0.05460 0.00494 0.02204 -0.01992
|
||
|
54 6PZ -0.00370 0.00000 0.00000 0.00000 0.00000
|
||
|
55 7PX 0.00000 0.13339 0.03734 -0.01687 0.12545
|
||
|
56 7PY 0.00000 0.03458 -0.03637 -0.01620 -0.02880
|
||
|
57 7PZ -0.00415 0.00000 0.00000 0.00000 0.00000
|
||
|
58 8PX 0.00000 1.09501 0.11843 0.10123 1.00087
|
||
|
59 8PY 0.00000 0.75329 -1.12873 0.94189 0.00546
|
||
|
60 8PZ 0.22572 0.00000 0.00000 0.00000 0.00000
|
||
|
61 9PX 0.00000 1.70375 1.14265 -2.78496 1.69638
|
||
|
62 9PY 0.00000 1.89705 -1.44502 3.30531 3.66851
|
||
|
63 9PZ 0.39883 0.00000 0.00000 0.00000 0.00000
|
||
|
64 10D 0 0.00000 0.00442 -0.00020 -0.00064 0.00026
|
||
|
65 10D+1 -0.00106 0.00000 0.00000 0.00000 0.00000
|
||
|
66 10D-1 0.00072 0.00000 0.00000 0.00000 0.00000
|
||
|
67 10D+2 0.00000 0.00526 -0.00022 -0.00137 -0.00227
|
||
|
68 10D-2 0.00000 0.00158 0.00245 -0.00475 0.00339
|
||
|
69 11D 0 0.00000 -0.03857 0.01658 0.00596 -0.04662
|
||
|
70 11D+1 -0.00028 0.00000 0.00000 0.00000 0.00000
|
||
|
71 11D-1 -0.00496 0.00000 0.00000 0.00000 0.00000
|
||
|
72 11D+2 0.00000 0.01942 0.02038 -0.00163 0.02021
|
||
|
73 11D-2 0.00000 -0.02466 -0.00740 0.02106 0.01507
|
||
|
74 12D 0 0.00000 -0.65523 -0.02212 -0.08567 -0.12319
|
||
|
75 12D+1 0.16792 0.00000 0.00000 0.00000 0.00000
|
||
|
76 12D-1 -0.01019 0.00000 0.00000 0.00000 0.00000
|
||
|
77 12D+2 0.00000 -0.06798 -0.04465 -0.01322 0.05910
|
||
|
78 12D-2 0.00000 -0.64670 -0.33144 0.13300 -0.12852
|
||
|
79 13F 0 0.00267 0.00000 0.00000 0.00000 0.00000
|
||
|
80 13F+1 0.00000 -0.00244 0.00311 0.00067 0.00025
|
||
|
81 13F-1 0.00000 0.00294 0.00151 0.00083 -0.00140
|
||
|
82 13F+2 -0.00187 0.00000 0.00000 0.00000 0.00000
|
||
|
83 13F-2 0.00023 0.00000 0.00000 0.00000 0.00000
|
||
|
84 13F+3 0.00000 -0.00046 -0.00132 -0.00438 -0.00162
|
||
|
85 13F-3 0.00000 0.00109 0.00827 0.00118 0.00079
|
||
|
86 14F 0 -0.02535 0.00000 0.00000 0.00000 0.00000
|
||
|
87 14F+1 0.00000 -0.01535 -0.01202 -0.00631 -0.02331
|
||
|
88 14F-1 0.00000 -0.03286 -0.00065 -0.00764 -0.00262
|
||
|
89 14F+2 0.02329 0.00000 0.00000 0.00000 0.00000
|
||
|
90 14F-2 -0.00959 0.00000 0.00000 0.00000 0.00000
|
||
|
91 14F+3 0.00000 0.04031 -0.00202 0.02805 0.00878
|
||
|
92 14F-3 0.00000 -0.07117 -0.04775 -0.01971 -0.02502
|
||
|
93 3 H 1S 0.00000 -0.01779 0.02016 -0.00310 0.05043
|
||
|
94 2S 0.00000 1.36058 -1.06091 0.43307 0.31153
|
||
|
95 3S 0.00000 7.53732 -2.61847 -0.78953 5.20601
|
||
|
96 4S 0.00000 0.93291 -1.45985 -1.07492 1.45417
|
||
|
97 5PX 0.00000 0.00465 0.01119 0.00389 -0.01903
|
||
|
98 5PY 0.00000 -0.00123 0.00707 -0.01440 -0.00045
|
||
|
99 5PZ -0.01324 0.00000 0.00000 0.00000 0.00000
|
||
|
100 6PX 0.00000 0.26721 -0.39951 0.15266 0.32732
|
||
|
101 6PY 0.00000 -0.11021 -0.02644 0.27367 0.03822
|
||
|
102 6PZ 0.26809 0.00000 0.00000 0.00000 0.00000
|
||
|
103 7PX 0.00000 -0.04247 -2.00612 0.63262 3.80086
|
||
|
104 7PY 0.00000 -1.16636 -2.67684 2.45785 -0.31604
|
||
|
105 7PZ 2.33685 0.00000 0.00000 0.00000 0.00000
|
||
|
106 8D 0 0.00000 -0.01387 0.00164 -0.00525 -0.00673
|
||
|
107 8D+1 -0.01110 0.00000 0.00000 0.00000 0.00000
|
||
|
108 8D-1 -0.00631 0.00000 0.00000 0.00000 0.00000
|
||
|
109 8D+2 0.00000 0.00734 -0.01379 -0.00845 0.00697
|
||
|
110 8D-2 0.00000 -0.01098 0.01119 -0.00136 -0.00287
|
||
|
111 9D 0 0.00000 0.13242 0.14457 0.03913 -0.11021
|
||
|
112 9D+1 0.40388 0.00000 0.00000 0.00000 0.00000
|
||
|
113 9D-1 -0.06784 0.00000 0.00000 0.00000 0.00000
|
||
|
114 9D+2 0.00000 -0.03168 -0.10786 0.23099 0.31273
|
||
|
115 9D-2 0.00000 0.07937 -0.22471 0.36339 -0.01989
|
||
|
116 4 H 1S 0.00000 0.00178 -0.02361 0.01621 -0.03760
|
||
|
117 2S 0.00000 -1.43792 -0.14388 0.01997 -0.66897
|
||
|
118 3S 0.00000 -7.62733 -4.14475 0.49571 -9.62602
|
||
|
119 4S 0.00000 0.04419 0.02948 1.24785 0.26503
|
||
|
120 5PX 0.00000 0.01106 -0.00980 0.00611 -0.00452
|
||
|
121 5PY 0.00000 -0.00405 -0.00087 0.00471 0.00813
|
||
|
122 5PZ 0.00125 0.00000 0.00000 0.00000 0.00000
|
||
|
123 6PX 0.00000 0.43531 0.09972 -0.03901 0.28716
|
||
|
124 6PY 0.00000 -0.06378 0.15542 -0.20803 -0.15445
|
||
|
125 6PZ -0.11149 0.00000 0.00000 0.00000 0.00000
|
||
|
126 7PX 0.00000 1.60953 1.26610 0.31399 1.21856
|
||
|
127 7PY 0.00000 0.31653 0.47499 -3.23687 -2.37021
|
||
|
128 7PZ -0.42227 0.00000 0.00000 0.00000 0.00000
|
||
|
129 8D 0 0.00000 0.01474 -0.00149 -0.00166 0.00567
|
||
|
130 8D+1 0.00598 0.00000 0.00000 0.00000 0.00000
|
||
|
131 8D-1 -0.00092 0.00000 0.00000 0.00000 0.00000
|
||
|
132 8D+2 0.00000 -0.01917 -0.00040 -0.00234 -0.01501
|
||
|
133 8D-2 0.00000 0.01724 -0.00670 0.00138 0.01118
|
||
|
134 9D 0 0.00000 -0.00387 -0.00086 0.08813 0.08771
|
||
|
135 9D+1 0.08040 0.00000 0.00000 0.00000 0.00000
|
||
|
136 9D-1 -0.02747 0.00000 0.00000 0.00000 0.00000
|
||
|
137 9D+2 0.00000 -0.05444 -0.13300 0.30258 0.08649
|
||
|
138 9D-2 0.00000 -0.12226 -0.09969 0.27882 0.05494
|
||
|
139 5 H 1S -0.00735 -0.00500 0.01170 0.00262 -0.01954
|
||
|
140 2S 0.10004 0.92693 -0.98103 -0.42736 -0.78419
|
||
|
141 3S 1.40264 2.22929 -4.89292 -0.76957 -6.73876
|
||
|
142 4S 0.66753 1.02648 -0.58340 0.03454 -0.55927
|
||
|
143 5PX -0.01124 0.00050 -0.00521 -0.01066 0.00712
|
||
|
144 5PY -0.00086 -0.00150 0.00292 0.00324 -0.00915
|
||
|
145 5PZ 0.00444 0.00686 -0.01025 0.00334 -0.01076
|
||
|
146 6PX 0.21451 -0.06494 0.17713 0.28324 0.14354
|
||
|
147 6PY 0.01129 -0.04566 0.08564 -0.06163 0.23893
|
||
|
148 6PZ -0.12727 -0.25585 0.31642 0.12426 0.32141
|
||
|
149 7PX 2.24421 1.34161 1.71232 2.33326 0.86770
|
||
|
150 7PY 0.02936 1.12646 -0.67759 -1.35827 2.97886
|
||
|
151 7PZ -1.17378 -0.90186 1.95757 0.20628 2.35711
|
||
|
152 8D 0 -0.00595 0.00815 -0.00898 -0.00506 -0.01009
|
||
|
153 8D+1 0.00530 0.00964 -0.00593 -0.00373 -0.01066
|
||
|
154 8D-1 0.00252 0.00657 -0.01085 -0.00375 -0.00399
|
||
|
155 8D+2 0.00507 -0.00541 -0.00832 0.00045 0.00440
|
||
|
156 8D-2 -0.00259 0.00138 -0.00745 -0.00054 -0.01182
|
||
|
157 9D 0 0.25098 0.09581 -0.07313 0.01980 -0.05828
|
||
|
158 9D+1 -0.22010 -0.10640 -0.17302 -0.25415 -0.08169
|
||
|
159 9D-1 0.03577 -0.03458 0.06649 0.12743 -0.25954
|
||
|
160 9D+2 -0.15848 0.11464 0.03637 -0.18531 0.00246
|
||
|
161 9D-2 -0.15647 -0.03649 0.07045 -0.02507 0.02260
|
||
|
162 6 H 1S 0.00735 -0.00500 0.01170 0.00262 -0.01954
|
||
|
163 2S -0.10004 0.92693 -0.98103 -0.42736 -0.78419
|
||
|
164 3S -1.40264 2.22929 -4.89292 -0.76957 -6.73876
|
||
|
165 4S -0.66753 1.02648 -0.58340 0.03454 -0.55927
|
||
|
166 5PX 0.01124 0.00050 -0.00521 -0.01066 0.00712
|
||
|
167 5PY 0.00086 -0.00150 0.00292 0.00324 -0.00915
|
||
|
168 5PZ 0.00444 -0.00686 0.01025 -0.00334 0.01076
|
||
|
169 6PX -0.21451 -0.06494 0.17713 0.28324 0.14354
|
||
|
170 6PY -0.01129 -0.04566 0.08564 -0.06163 0.23893
|
||
|
171 6PZ -0.12727 0.25585 -0.31642 -0.12426 -0.32141
|
||
|
172 7PX -2.24421 1.34161 1.71232 2.33326 0.86770
|
||
|
173 7PY -0.02936 1.12646 -0.67759 -1.35827 2.97886
|
||
|
174 7PZ -1.17378 0.90186 -1.95757 -0.20628 -2.35711
|
||
|
175 8D 0 0.00595 0.00815 -0.00898 -0.00506 -0.01009
|
||
|
176 8D+1 0.00530 -0.00964 0.00593 0.00373 0.01066
|
||
|
177 8D-1 0.00252 -0.00657 0.01085 0.00375 0.00399
|
||
|
178 8D+2 -0.00507 -0.00541 -0.00832 0.00045 0.00440
|
||
|
179 8D-2 0.00259 0.00138 -0.00745 -0.00054 -0.01182
|
||
|
180 9D 0 -0.25098 0.09581 -0.07313 0.01980 -0.05828
|
||
|
181 9D+1 -0.22010 0.10640 0.17302 0.25415 0.08169
|
||
|
182 9D-1 0.03577 0.03458 -0.06649 -0.12743 0.25954
|
||
|
183 9D+2 0.15848 0.11464 0.03637 -0.18531 0.00246
|
||
|
184 9D-2 0.15647 -0.03649 0.07045 -0.02507 0.02260
|
||
|
36 37 38 39 40
|
||
|
V V V V V
|
||
|
Eigenvalues -- 0.43692 0.44521 0.45473 0.46086 0.47955
|
||
|
1 1 C 1S -0.03133 0.00000 0.04391 0.00000 -0.00656
|
||
|
2 2S 0.12322 0.00000 -0.16841 0.00000 0.02782
|
||
|
3 3S -0.06381 0.00000 -0.06890 0.00000 -0.00775
|
||
|
4 4S 20.94320 0.00000 -1.76914 0.00000 3.08598
|
||
|
5 5S -2.71847 0.00000 -0.66766 0.00000 2.56432
|
||
|
6 6PX -0.05904 0.00000 -0.01522 0.00000 0.08689
|
||
|
7 6PY -0.00279 0.00000 0.08420 0.00000 0.01958
|
||
|
8 6PZ 0.00000 -0.15414 0.00000 0.00789 0.00000
|
||
|
9 7PX -0.34380 0.00000 0.22039 0.00000 0.99838
|
||
|
10 7PY 0.22753 0.00000 -0.10569 0.00000 0.03686
|
||
|
11 7PZ 0.00000 -0.99750 0.00000 -0.78761 0.00000
|
||
|
12 8PX -3.12477 0.00000 2.96433 0.00000 15.50608
|
||
|
13 8PY 0.75591 0.00000 0.58756 0.00000 1.25353
|
||
|
14 8PZ 0.00000 -8.64434 0.00000 -10.39178 0.00000
|
||
|
15 9PX -1.31571 0.00000 -1.32058 0.00000 0.52647
|
||
|
16 9PY 0.22265 0.00000 0.60858 0.00000 -0.38998
|
||
|
17 9PZ 0.00000 -1.73665 0.00000 1.62504 0.00000
|
||
|
18 10D 0 -0.00357 0.00000 -0.00633 0.00000 -0.00257
|
||
|
19 10D+1 0.00000 0.00442 0.00000 0.00385 0.00000
|
||
|
20 10D-1 0.00000 -0.00756 0.00000 0.00770 0.00000
|
||
|
21 10D+2 -0.00737 0.00000 -0.01290 0.00000 0.00376
|
||
|
22 10D-2 -0.00306 0.00000 -0.00271 0.00000 0.01068
|
||
|
23 11D 0 0.29685 0.00000 0.24005 0.00000 0.89919
|
||
|
24 11D+1 0.00000 -0.18720 0.00000 -1.11496 0.00000
|
||
|
25 11D-1 0.00000 -0.31442 0.00000 -0.99383 0.00000
|
||
|
26 11D+2 0.75527 0.00000 -0.36050 0.00000 -0.55857
|
||
|
27 11D-2 -0.00495 0.00000 0.32274 0.00000 0.42593
|
||
|
28 12D 0 2.89652 0.00000 1.93580 0.00000 7.00253
|
||
|
29 12D+1 0.00000 1.80471 0.00000 -6.32560 0.00000
|
||
|
30 12D-1 0.00000 -1.19180 0.00000 -3.37862 0.00000
|
||
|
31 12D+2 3.12926 0.00000 -1.08048 0.00000 -3.82409
|
||
|
32 12D-2 0.65144 0.00000 1.77382 0.00000 3.49906
|
||
|
33 13F 0 0.00000 -0.00118 0.00000 -0.01189 0.00000
|
||
|
34 13F+1 0.03340 0.00000 -0.00902 0.00000 0.00187
|
||
|
35 13F-1 0.01059 0.00000 0.01379 0.00000 0.02745
|
||
|
36 13F+2 0.00000 -0.00332 0.00000 -0.00910 0.00000
|
||
|
37 13F-2 0.00000 -0.01639 0.00000 -0.03580 0.00000
|
||
|
38 13F+3 -0.02161 0.00000 0.00659 0.00000 0.01690
|
||
|
39 13F-3 0.00037 0.00000 0.00473 0.00000 -0.02115
|
||
|
40 14F 0 0.00000 -0.05524 0.00000 -0.00284 0.00000
|
||
|
41 14F+1 0.44339 0.00000 0.02942 0.00000 0.01696
|
||
|
42 14F-1 0.03503 0.00000 0.19609 0.00000 0.24507
|
||
|
43 14F+2 0.00000 -0.02058 0.00000 0.06683 0.00000
|
||
|
44 14F-2 0.00000 -0.00116 0.00000 -0.51998 0.00000
|
||
|
45 14F+3 -0.08830 0.00000 -0.01086 0.00000 0.01495
|
||
|
46 14F-3 0.09295 0.00000 -0.15236 0.00000 -0.11075
|
||
|
47 2 O 1S 0.00226 0.00000 -0.05728 0.00000 0.01041
|
||
|
48 2S -0.01230 0.00000 0.16744 0.00000 -0.01955
|
||
|
49 3S -0.01607 0.00000 0.04891 0.00000 0.00450
|
||
|
50 4S 1.44438 0.00000 3.58256 0.00000 -1.89583
|
||
|
51 5S 13.43855 0.00000 3.17394 0.00000 -11.57200
|
||
|
52 6PX 0.02418 0.00000 0.08617 0.00000 -0.07823
|
||
|
53 6PY -0.00558 0.00000 0.01659 0.00000 -0.02587
|
||
|
54 6PZ 0.00000 0.03091 0.00000 -0.07886 0.00000
|
||
|
55 7PX 0.08142 0.00000 0.29488 0.00000 -0.16844
|
||
|
56 7PY 0.06979 0.00000 0.02226 0.00000 -0.00187
|
||
|
57 7PZ 0.00000 0.02302 0.00000 -0.07120 0.00000
|
||
|
58 8PX 0.92644 0.00000 1.26096 0.00000 -1.70518
|
||
|
59 8PY -0.84070 0.00000 -0.97614 0.00000 -0.11682
|
||
|
60 8PZ 0.00000 0.45740 0.00000 -0.85737 0.00000
|
||
|
61 9PX 0.84477 0.00000 1.03218 0.00000 0.06207
|
||
|
62 9PY 2.01595 0.00000 -2.02306 0.00000 -3.28306
|
||
|
63 9PZ 0.00000 0.73157 0.00000 -2.94578 0.00000
|
||
|
64 10D 0 0.00175 0.00000 0.00253 0.00000 -0.00270
|
||
|
65 10D+1 0.00000 0.00038 0.00000 0.00241 0.00000
|
||
|
66 10D-1 0.00000 -0.00327 0.00000 0.00424 0.00000
|
||
|
67 10D+2 0.00005 0.00000 -0.00061 0.00000 0.00270
|
||
|
68 10D-2 0.00105 0.00000 0.00200 0.00000 -0.00150
|
||
|
69 11D 0 -0.03911 0.00000 -0.02385 0.00000 0.06610
|
||
|
70 11D+1 0.00000 0.02876 0.00000 -0.03873 0.00000
|
||
|
71 11D-1 0.00000 -0.01581 0.00000 -0.04872 0.00000
|
||
|
72 11D+2 -0.03112 0.00000 0.09300 0.00000 -0.04144
|
||
|
73 11D-2 -0.03273 0.00000 -0.03090 0.00000 0.04481
|
||
|
74 12D 0 -0.13409 0.00000 0.31246 0.00000 -0.06306
|
||
|
75 12D+1 0.00000 0.14503 0.00000 -0.01575 0.00000
|
||
|
76 12D-1 0.00000 -0.09853 0.00000 -0.01369 0.00000
|
||
|
77 12D+2 0.19413 0.00000 0.13573 0.00000 -0.19173
|
||
|
78 12D-2 -0.39416 0.00000 0.17993 0.00000 -0.22896
|
||
|
79 13F 0 0.00000 0.00245 0.00000 0.00070 0.00000
|
||
|
80 13F+1 0.00229 0.00000 -0.00589 0.00000 0.00075
|
||
|
81 13F-1 -0.00135 0.00000 -0.00159 0.00000 0.00149
|
||
|
82 13F+2 0.00000 -0.00188 0.00000 0.00235 0.00000
|
||
|
83 13F-2 0.00000 0.00101 0.00000 0.00113 0.00000
|
||
|
84 13F+3 0.00068 0.00000 0.00674 0.00000 -0.00538
|
||
|
85 13F-3 0.00349 0.00000 -0.00643 0.00000 0.00502
|
||
|
86 14F 0 0.00000 -0.01154 0.00000 0.02434 0.00000
|
||
|
87 14F+1 -0.03200 0.00000 0.00813 0.00000 0.01945
|
||
|
88 14F-1 0.01181 0.00000 0.04233 0.00000 -0.01615
|
||
|
89 14F+2 0.00000 0.02681 0.00000 0.01492 0.00000
|
||
|
90 14F-2 0.00000 -0.00134 0.00000 -0.00930 0.00000
|
||
|
91 14F+3 -0.01386 0.00000 -0.04663 0.00000 0.00726
|
||
|
92 14F-3 -0.07251 0.00000 0.03287 0.00000 0.01150
|
||
|
93 3 H 1S 0.01161 0.00000 0.00910 0.00000 -0.01144
|
||
|
94 2S -1.94027 0.00000 0.83454 0.00000 2.25766
|
||
|
95 3S -12.80840 0.00000 11.41897 0.00000 39.11698
|
||
|
96 4S -1.58608 0.00000 -1.08060 0.00000 1.22225
|
||
|
97 5PX 0.00804 0.00000 -0.00481 0.00000 0.00237
|
||
|
98 5PY -0.00623 0.00000 0.00167 0.00000 -0.00042
|
||
|
99 5PZ 0.00000 -0.02116 0.00000 0.00258 0.00000
|
||
|
100 6PX -0.60721 0.00000 0.40259 0.00000 0.76829
|
||
|
101 6PY 0.37530 0.00000 -0.00419 0.00000 -0.21646
|
||
|
102 6PZ 0.00000 0.10052 0.00000 -0.26190 0.00000
|
||
|
103 7PX -3.93091 0.00000 3.35028 0.00000 9.33830
|
||
|
104 7PY 4.57488 0.00000 -0.15949 0.00000 -1.98063
|
||
|
105 7PZ 0.00000 1.72945 0.00000 -5.21833 0.00000
|
||
|
106 8D 0 0.01904 0.00000 -0.00472 0.00000 -0.01715
|
||
|
107 8D+1 0.00000 0.00087 0.00000 -0.00558 0.00000
|
||
|
108 8D-1 0.00000 0.00868 0.00000 -0.00070 0.00000
|
||
|
109 8D+2 -0.00738 0.00000 0.01422 0.00000 0.02325
|
||
|
110 8D-2 0.01550 0.00000 -0.00225 0.00000 -0.02030
|
||
|
111 9D 0 0.03103 0.00000 -0.11412 0.00000 -0.13499
|
||
|
112 9D+1 0.00000 0.13429 0.00000 -0.36390 0.00000
|
||
|
113 9D-1 0.00000 -0.08693 0.00000 0.16818 0.00000
|
||
|
114 9D+2 -0.03287 0.00000 0.08893 0.00000 0.12953
|
||
|
115 9D-2 0.31293 0.00000 -0.03814 0.00000 0.03639
|
||
|
116 4 H 1S -0.00006 0.00000 -0.02598 0.00000 0.02518
|
||
|
117 2S -0.93803 0.00000 -0.56210 0.00000 0.81330
|
||
|
118 3S -2.74475 0.00000 -6.55455 0.00000 10.87679
|
||
|
119 4S 0.43964 0.00000 -1.11738 0.00000 -0.19328
|
||
|
120 5PX -0.00081 0.00000 -0.01663 0.00000 0.00368
|
||
|
121 5PY -0.00817 0.00000 0.00646 0.00000 -0.00841
|
||
|
122 5PZ 0.00000 0.00361 0.00000 0.00191 0.00000
|
||
|
123 6PX 0.32340 0.00000 0.57779 0.00000 -0.43219
|
||
|
124 6PY 0.13630 0.00000 -0.11215 0.00000 0.22649
|
||
|
125 6PZ 0.00000 -0.09253 0.00000 0.02685 0.00000
|
||
|
126 7PX 1.42301 0.00000 3.82508 0.00000 -1.21410
|
||
|
127 7PY 1.53268 0.00000 -0.84442 0.00000 4.21493
|
||
|
128 7PZ 0.00000 -1.63581 0.00000 1.67753 0.00000
|
||
|
129 8D 0 0.00375 0.00000 0.01703 0.00000 -0.01404
|
||
|
130 8D+1 0.00000 0.00125 0.00000 0.00089 0.00000
|
||
|
131 8D-1 0.00000 0.00454 0.00000 -0.00484 0.00000
|
||
|
132 8D+2 -0.01032 0.00000 -0.02576 0.00000 0.02410
|
||
|
133 8D-2 -0.00800 0.00000 0.00714 0.00000 -0.01266
|
||
|
134 9D 0 -0.00255 0.00000 0.25152 0.00000 -0.10690
|
||
|
135 9D+1 0.00000 0.16852 0.00000 -0.10468 0.00000
|
||
|
136 9D-1 0.00000 -0.14577 0.00000 0.10670 0.00000
|
||
|
137 9D+2 -0.22414 0.00000 -0.32269 0.00000 -0.01856
|
||
|
138 9D-2 -0.11586 0.00000 0.29674 0.00000 -0.17075
|
||
|
139 5 H 1S 0.02928 0.03548 0.01792 -0.01792 0.00798
|
||
|
140 2S -1.32821 0.77671 -0.52923 2.31480 -1.29771
|
||
|
141 3S -6.23763 13.81530 -3.19820 24.63029 -20.24192
|
||
|
142 4S 0.49603 2.41688 0.83263 -0.58808 -0.75142
|
||
|
143 5PX -0.00128 0.01983 0.00089 -0.00410 0.00261
|
||
|
144 5PY -0.00271 0.00662 0.00998 -0.00883 -0.00222
|
||
|
145 5PZ 0.00639 0.01143 0.00594 -0.00591 -0.00541
|
||
|
146 6PX 0.12267 -0.28704 0.12879 -0.27362 0.31335
|
||
|
147 6PY 0.33164 -0.18411 -0.05098 -0.14685 0.18777
|
||
|
148 6PZ 0.23402 -0.37402 0.04107 -0.75017 0.31943
|
||
|
149 7PX 0.77308 -3.08732 1.94979 -1.26503 5.65484
|
||
|
150 7PY 3.96795 -1.70063 -1.08098 -0.83032 2.43107
|
||
|
151 7PZ 0.49855 -4.42508 0.04585 -6.60164 2.56609
|
||
|
152 8D 0 -0.00273 0.00914 0.00199 0.01809 -0.00160
|
||
|
153 8D+1 -0.00827 0.01476 -0.00328 0.01684 -0.01466
|
||
|
154 8D-1 -0.00946 0.00990 -0.00429 0.01762 -0.00987
|
||
|
155 8D+2 0.00544 0.00072 0.00359 -0.00188 -0.00460
|
||
|
156 8D-2 -0.00090 0.00318 0.00249 0.00784 -0.00471
|
||
|
157 9D 0 0.08763 0.12754 0.01069 0.26162 0.05751
|
||
|
158 9D+1 0.07536 0.19131 -0.07259 0.10081 -0.16081
|
||
|
159 9D-1 -0.18803 0.17927 0.16601 -0.08027 0.00755
|
||
|
160 9D+2 0.05932 0.05646 -0.14538 0.07678 -0.00395
|
||
|
161 9D-2 -0.14246 0.13862 -0.03635 -0.12987 -0.20411
|
||
|
162 6 H 1S 0.02928 -0.03548 0.01792 0.01792 0.00798
|
||
|
163 2S -1.32821 -0.77671 -0.52923 -2.31480 -1.29771
|
||
|
164 3S -6.23763 -13.81530 -3.19820 -24.63029 -20.24192
|
||
|
165 4S 0.49603 -2.41688 0.83263 0.58808 -0.75142
|
||
|
166 5PX -0.00128 -0.01983 0.00089 0.00410 0.00261
|
||
|
167 5PY -0.00271 -0.00662 0.00998 0.00883 -0.00222
|
||
|
168 5PZ -0.00639 0.01143 -0.00594 -0.00591 0.00541
|
||
|
169 6PX 0.12267 0.28704 0.12879 0.27362 0.31335
|
||
|
170 6PY 0.33164 0.18411 -0.05098 0.14685 0.18777
|
||
|
171 6PZ -0.23402 -0.37402 -0.04107 -0.75017 -0.31943
|
||
|
172 7PX 0.77308 3.08732 1.94979 1.26503 5.65484
|
||
|
173 7PY 3.96795 1.70063 -1.08098 0.83032 2.43107
|
||
|
174 7PZ -0.49855 -4.42508 -0.04585 -6.60164 -2.56609
|
||
|
175 8D 0 -0.00273 -0.00914 0.00199 -0.01809 -0.00160
|
||
|
176 8D+1 0.00827 0.01476 0.00328 0.01684 0.01466
|
||
|
177 8D-1 0.00946 0.00990 0.00429 0.01762 0.00987
|
||
|
178 8D+2 0.00544 -0.00072 0.00359 0.00188 -0.00460
|
||
|
179 8D-2 -0.00090 -0.00318 0.00249 -0.00784 -0.00471
|
||
|
180 9D 0 0.08763 -0.12754 0.01069 -0.26162 0.05751
|
||
|
181 9D+1 -0.07536 0.19131 0.07259 0.10081 0.16081
|
||
|
182 9D-1 0.18803 0.17927 -0.16601 -0.08027 -0.00755
|
||
|
183 9D+2 0.05932 -0.05646 -0.14538 -0.07678 -0.00395
|
||
|
184 9D-2 -0.14246 -0.13862 -0.03635 0.12987 -0.20411
|
||
|
41 42 43 44 45
|
||
|
V V V V V
|
||
|
Eigenvalues -- 0.50744 0.51383 0.52633 0.66478 0.66696
|
||
|
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|
||
|
2 2S -0.04895 0.00000 -0.07737 0.02387 0.00000
|
||
|
3 3S 0.04723 0.00000 -0.03961 0.04090 0.00000
|
||
|
4 4S -0.81291 0.00000 2.51744 -1.29326 0.00000
|
||
|
5 5S 0.36914 0.00000 -2.13224 -0.02420 0.00000
|
||
|
6 6PX 0.00072 0.00000 0.01600 0.03818 0.00000
|
||
|
7 6PY 0.14898 0.00000 0.11779 0.02566 0.00000
|
||
|
8 6PZ 0.00000 -0.05549 0.00000 0.00000 0.05968
|
||
|
9 7PX 0.18969 0.00000 -0.22102 0.45494 0.00000
|
||
|
10 7PY 0.40770 0.00000 0.02614 0.20862 0.00000
|
||
|
11 7PZ 0.00000 -0.22340 0.00000 0.00000 0.50915
|
||
|
12 8PX 1.06508 0.00000 -0.08291 -1.28881 0.00000
|
||
|
13 8PY 6.43542 0.00000 3.31759 0.50376 0.00000
|
||
|
14 8PZ 0.00000 -6.66452 0.00000 0.00000 -0.72919
|
||
|
15 9PX 1.03909 0.00000 -0.67004 0.96649 0.00000
|
||
|
16 9PY 1.32800 0.00000 1.58322 0.23276 0.00000
|
||
|
17 9PZ 0.00000 0.82010 0.00000 0.00000 -0.47477
|
||
|
18 10D 0 -0.01850 0.00000 -0.01099 -0.02967 0.00000
|
||
|
19 10D+1 0.00000 -0.00882 0.00000 0.00000 -0.02707
|
||
|
20 10D-1 0.00000 -0.01030 0.00000 0.00000 -0.04635
|
||
|
21 10D+2 -0.02983 0.00000 -0.03095 0.01866 0.00000
|
||
|
22 10D-2 -0.00069 0.00000 0.00812 -0.04262 0.00000
|
||
|
23 11D 0 0.07037 0.00000 -0.07595 0.51578 0.00000
|
||
|
24 11D+1 0.00000 -0.48160 0.00000 0.00000 0.56300
|
||
|
25 11D-1 0.00000 0.39410 0.00000 0.00000 0.50593
|
||
|
26 11D+2 0.14979 0.00000 0.13464 -0.32114 0.00000
|
||
|
27 11D-2 0.42808 0.00000 -0.78364 0.45161 0.00000
|
||
|
28 12D 0 -0.94621 0.00000 3.37489 -0.46251 0.00000
|
||
|
29 12D+1 0.00000 -7.88457 0.00000 0.00000 1.10638
|
||
|
30 12D-1 0.00000 4.76960 0.00000 0.00000 0.94625
|
||
|
31 12D+2 2.33974 0.00000 0.89706 -0.01792 0.00000
|
||
|
32 12D-2 5.41629 0.00000 -7.27928 3.43027 0.00000
|
||
|
33 13F 0 0.00000 -0.00767 0.00000 0.00000 -0.00164
|
||
|
34 13F+1 0.00183 0.00000 0.00575 -0.00666 0.00000
|
||
|
35 13F-1 0.00035 0.00000 -0.00398 -0.00091 0.00000
|
||
|
36 13F+2 0.00000 -0.00864 0.00000 0.00000 -0.00275
|
||
|
37 13F-2 0.00000 -0.00505 0.00000 0.00000 0.00862
|
||
|
38 13F+3 -0.00416 0.00000 0.00478 -0.00440 0.00000
|
||
|
39 13F-3 -0.01350 0.00000 0.01745 -0.01255 0.00000
|
||
|
40 14F 0 0.00000 0.21265 0.00000 0.00000 0.44322
|
||
|
41 14F+1 -0.05106 0.00000 -0.02357 0.07367 0.00000
|
||
|
42 14F-1 -0.08080 0.00000 -0.13669 0.37616 0.00000
|
||
|
43 14F+2 0.00000 0.24245 0.00000 0.00000 0.53129
|
||
|
44 14F-2 0.00000 -0.08339 0.00000 0.00000 0.39924
|
||
|
45 14F+3 0.14668 0.00000 -0.35927 0.72065 0.00000
|
||
|
46 14F-3 -0.06865 0.00000 0.04453 -0.19198 0.00000
|
||
|
47 2 O 1S -0.01666 0.00000 -0.03915 -0.00703 0.00000
|
||
|
48 2S -0.02742 0.00000 0.10357 0.01494 0.00000
|
||
|
49 3S -0.01656 0.00000 0.04423 0.00357 0.00000
|
||
|
50 4S 1.40212 0.00000 0.47913 -0.16831 0.00000
|
||
|
51 5S -3.49472 0.00000 8.99296 -6.71029 0.00000
|
||
|
52 6PX -0.02726 0.00000 -0.03751 -0.02522 0.00000
|
||
|
53 6PY 0.17680 0.00000 0.08961 -0.00537 0.00000
|
||
|
54 6PZ 0.00000 0.10870 0.00000 0.00000 -0.03194
|
||
|
55 7PX -0.05447 0.00000 -0.09489 -0.05692 0.00000
|
||
|
56 7PY 0.24552 0.00000 0.21135 -0.04708 0.00000
|
||
|
57 7PZ 0.00000 0.04288 0.00000 0.00000 -0.05131
|
||
|
58 8PX 0.72148 0.00000 -2.74760 1.06789 0.00000
|
||
|
59 8PY 2.10606 0.00000 0.77287 1.08637 0.00000
|
||
|
60 8PZ 0.00000 1.98219 0.00000 0.00000 1.29833
|
||
|
61 9PX -0.23524 0.00000 -1.20682 -1.65678 0.00000
|
||
|
62 9PY -0.28060 0.00000 2.71590 -0.28792 0.00000
|
||
|
63 9PZ 0.00000 -0.04814 0.00000 0.00000 1.38944
|
||
|
64 10D 0 0.00358 0.00000 0.00267 0.00772 0.00000
|
||
|
65 10D+1 0.00000 -0.00256 0.00000 0.00000 0.00149
|
||
|
66 10D-1 0.00000 -0.00521 0.00000 0.00000 0.00713
|
||
|
67 10D+2 0.01247 0.00000 0.00237 -0.00202 0.00000
|
||
|
68 10D-2 -0.00367 0.00000 0.00655 0.00368 0.00000
|
||
|
69 11D 0 -0.05424 0.00000 0.05730 -0.00275 0.00000
|
||
|
70 11D+1 0.00000 0.00576 0.00000 0.00000 0.00061
|
||
|
71 11D-1 0.00000 0.02905 0.00000 0.00000 0.08045
|
||
|
72 11D+2 -0.02141 0.00000 -0.07449 -0.01889 0.00000
|
||
|
73 11D-2 0.01299 0.00000 0.01896 0.10234 0.00000
|
||
|
74 12D 0 0.03235 0.00000 0.34293 0.30458 0.00000
|
||
|
75 12D+1 0.00000 0.11378 0.00000 0.00000 0.13819
|
||
|
76 12D-1 0.00000 0.70797 0.00000 0.00000 1.08146
|
||
|
77 12D+2 0.22333 0.00000 0.07577 -0.21536 0.00000
|
||
|
78 12D-2 0.51498 0.00000 -0.50376 1.47440 0.00000
|
||
|
79 13F 0 0.00000 0.00599 0.00000 0.00000 0.01043
|
||
|
80 13F+1 0.00085 0.00000 -0.00005 0.00250 0.00000
|
||
|
81 13F-1 -0.00305 0.00000 -0.00413 0.00035 0.00000
|
||
|
82 13F+2 0.00000 0.00909 0.00000 0.00000 0.01190
|
||
|
83 13F-2 0.00000 -0.00084 0.00000 0.00000 0.00042
|
||
|
84 13F+3 0.00282 0.00000 -0.01010 0.00732 0.00000
|
||
|
85 13F-3 -0.00537 0.00000 -0.00278 -0.00085 0.00000
|
||
|
86 14F 0 0.00000 -0.06889 0.00000 0.00000 -0.08886
|
||
|
87 14F+1 -0.02013 0.00000 0.04959 -0.01617 0.00000
|
||
|
88 14F-1 -0.00750 0.00000 0.01703 -0.01137 0.00000
|
||
|
89 14F+2 0.00000 -0.06730 0.00000 0.00000 -0.11686
|
||
|
90 14F-2 0.00000 -0.00517 0.00000 0.00000 0.01595
|
||
|
91 14F+3 -0.00347 0.00000 0.07923 -0.09979 0.00000
|
||
|
92 14F-3 0.01219 0.00000 0.07305 0.01243 0.00000
|
||
|
93 3 H 1S -0.01887 0.00000 0.00090 0.09052 0.00000
|
||
|
94 2S 0.36050 0.00000 -1.26647 2.59919 0.00000
|
||
|
95 3S 1.01184 0.00000 -2.25140 -4.88923 0.00000
|
||
|
96 4S 1.11944 0.00000 -0.61879 0.64608 0.00000
|
||
|
97 5PX -0.00087 0.00000 -0.01121 0.04581 0.00000
|
||
|
98 5PY 0.00471 0.00000 0.03039 0.00425 0.00000
|
||
|
99 5PZ 0.00000 0.01658 0.00000 0.00000 -0.00969
|
||
|
100 6PX 0.18814 0.00000 -0.24177 0.14028 0.00000
|
||
|
101 6PY -0.00348 0.00000 -0.10172 -0.15208 0.00000
|
||
|
102 6PZ 0.00000 -0.22345 0.00000 0.00000 0.29529
|
||
|
103 7PX 0.86880 0.00000 -0.29311 -2.28369 0.00000
|
||
|
104 7PY 2.57437 0.00000 -4.35004 1.65304 0.00000
|
||
|
105 7PZ 0.00000 -6.70140 0.00000 0.00000 -0.18503
|
||
|
106 8D 0 -0.00258 0.00000 0.00579 0.00385 0.00000
|
||
|
107 8D+1 0.00000 -0.00253 0.00000 0.00000 0.02084
|
||
|
108 8D-1 0.00000 0.00188 0.00000 0.00000 0.00020
|
||
|
109 8D+2 0.01442 0.00000 -0.00844 0.01720 0.00000
|
||
|
110 8D-2 0.00483 0.00000 -0.00007 0.00509 0.00000
|
||
|
111 9D 0 -0.02536 0.00000 -0.19746 0.02979 0.00000
|
||
|
112 9D+1 0.00000 -0.32798 0.00000 0.00000 0.02323
|
||
|
113 9D-1 0.00000 0.05094 0.00000 0.00000 0.11036
|
||
|
114 9D+2 0.01379 0.00000 -0.21110 -0.17512 0.00000
|
||
|
115 9D-2 0.02406 0.00000 -0.14410 -0.30189 0.00000
|
||
|
116 4 H 1S 0.06304 0.00000 -0.06798 -0.05540 0.00000
|
||
|
117 2S -0.17589 0.00000 1.40047 0.05495 0.00000
|
||
|
118 3S 9.88109 0.00000 -3.50055 7.22581 0.00000
|
||
|
119 4S 1.02099 0.00000 1.37389 0.35678 0.00000
|
||
|
120 5PX 0.01370 0.00000 -0.00921 0.01115 0.00000
|
||
|
121 5PY 0.00464 0.00000 0.00003 0.01814 0.00000
|
||
|
122 5PZ 0.00000 0.00146 0.00000 0.00000 -0.00177
|
||
|
123 6PX -0.00313 0.00000 -0.43369 -0.20864 0.00000
|
||
|
124 6PY -0.16571 0.00000 0.17754 -0.16858 0.00000
|
||
|
125 6PZ 0.00000 -0.10088 0.00000 0.00000 -0.00457
|
||
|
126 7PX -2.86059 0.00000 -0.01383 -0.61028 0.00000
|
||
|
127 7PY 2.23223 0.00000 -2.11736 0.28963 0.00000
|
||
|
128 7PZ 0.00000 0.96512 0.00000 0.00000 -0.75044
|
||
|
129 8D 0 0.00912 0.00000 -0.01865 0.00366 0.00000
|
||
|
130 8D+1 0.00000 0.00548 0.00000 0.00000 -0.00447
|
||
|
131 8D-1 0.00000 -0.00761 0.00000 0.00000 -0.00165
|
||
|
132 8D+2 0.00066 0.00000 0.00988 0.00777 0.00000
|
||
|
133 8D-2 0.00249 0.00000 -0.00796 -0.00962 0.00000
|
||
|
134 9D 0 -0.13982 0.00000 0.05659 0.00176 0.00000
|
||
|
135 9D+1 0.00000 0.02754 0.00000 0.00000 0.04221
|
||
|
136 9D-1 0.00000 0.06825 0.00000 0.00000 0.10295
|
||
|
137 9D+2 0.08905 0.00000 0.13884 0.02930 0.00000
|
||
|
138 9D-2 0.06617 0.00000 0.08601 0.28953 0.00000
|
||
|
139 5 H 1S -0.00249 -0.01244 0.00447 -0.06517 -0.09064
|
||
|
140 2S -0.18223 0.26505 0.13386 -1.15604 -2.04378
|
||
|
141 3S -3.47259 16.50548 -2.48963 3.51809 3.04324
|
||
|
142 4S -1.07704 -0.39400 -0.23695 -0.42906 0.26762
|
||
|
143 5PX 0.00662 -0.00648 -0.01045 0.00176 0.02441
|
||
|
144 5PY 0.02163 0.02108 -0.00018 0.00219 -0.00171
|
||
|
145 5PZ -0.00980 0.01011 0.00364 0.02336 0.02961
|
||
|
146 6PX -0.06446 0.04454 0.01624 0.24371 -0.12654
|
||
|
147 6PY -0.06450 -0.16249 0.05026 0.05927 0.18622
|
||
|
148 6PZ 0.10477 -0.21102 -0.12434 -0.15312 0.12442
|
||
|
149 7PX -1.54833 1.34072 2.75085 -1.90465 -0.75105
|
||
|
150 7PY -1.64418 -5.03164 2.65701 -1.43683 0.11778
|
||
|
151 7PZ 2.23508 -4.45077 -1.51940 0.00389 -1.56997
|
||
|
152 8D 0 0.00216 0.00260 0.00751 0.01237 -0.01492
|
||
|
153 8D+1 0.00038 0.00109 0.00427 -0.00946 0.00300
|
||
|
154 8D-1 -0.00464 0.00925 -0.00258 0.00337 0.00244
|
||
|
155 8D+2 0.00569 -0.00399 0.01218 -0.01393 -0.00618
|
||
|
156 8D-2 0.00004 0.00161 -0.00504 0.00228 0.00116
|
||
|
157 9D 0 -0.21316 0.05320 0.12859 0.03689 0.05219
|
||
|
158 9D+1 0.06599 0.01206 -0.05313 0.00930 0.10765
|
||
|
159 9D-1 0.04602 0.07700 0.01559 -0.22010 -0.25502
|
||
|
160 9D+2 -0.09778 -0.24785 -0.06818 -0.02321 0.09449
|
||
|
161 9D-2 -0.00110 -0.03107 0.00150 -0.03753 -0.19327
|
||
|
162 6 H 1S -0.00249 0.01244 0.00447 -0.06517 0.09064
|
||
|
163 2S -0.18223 -0.26505 0.13386 -1.15604 2.04378
|
||
|
164 3S -3.47259 -16.50548 -2.48963 3.51809 -3.04324
|
||
|
165 4S -1.07704 0.39400 -0.23695 -0.42906 -0.26762
|
||
|
166 5PX 0.00662 0.00648 -0.01045 0.00176 -0.02441
|
||
|
167 5PY 0.02163 -0.02108 -0.00018 0.00219 0.00171
|
||
|
168 5PZ 0.00980 0.01011 -0.00364 -0.02336 0.02961
|
||
|
169 6PX -0.06446 -0.04454 0.01624 0.24371 0.12654
|
||
|
170 6PY -0.06450 0.16249 0.05026 0.05927 -0.18622
|
||
|
171 6PZ -0.10477 -0.21102 0.12434 0.15312 0.12442
|
||
|
172 7PX -1.54833 -1.34072 2.75085 -1.90465 0.75105
|
||
|
173 7PY -1.64418 5.03164 2.65701 -1.43683 -0.11778
|
||
|
174 7PZ -2.23508 -4.45077 1.51940 -0.00389 -1.56997
|
||
|
175 8D 0 0.00216 -0.00260 0.00751 0.01237 0.01492
|
||
|
176 8D+1 -0.00038 0.00109 -0.00427 0.00946 0.00300
|
||
|
177 8D-1 0.00464 0.00925 0.00258 -0.00337 0.00244
|
||
|
178 8D+2 0.00569 0.00399 0.01218 -0.01393 0.00618
|
||
|
179 8D-2 0.00004 -0.00161 -0.00504 0.00228 -0.00116
|
||
|
180 9D 0 -0.21316 -0.05320 0.12859 0.03689 -0.05219
|
||
|
181 9D+1 -0.06599 0.01206 0.05313 -0.00930 0.10765
|
||
|
182 9D-1 -0.04602 0.07700 -0.01559 0.22010 -0.25502
|
||
|
183 9D+2 -0.09778 0.24785 -0.06818 -0.02321 -0.09449
|
||
|
184 9D-2 -0.00110 0.03107 0.00150 -0.03753 0.19327
|
||
|
46 47 48 49 50
|
||
|
V V V V V
|
||
|
Eigenvalues -- 0.68072 0.75273 0.76999 0.78036 0.79128
|
||
|
1 1 C 1S -0.03770 0.05662 0.00000 0.00197 -0.04038
|
||
|
2 2S 0.11042 -0.36642 0.00000 -0.04126 0.21794
|
||
|
3 3S 0.10454 -0.35879 0.00000 -0.09843 0.19488
|
||
|
4 4S -10.69204 14.41160 0.00000 4.43685 -9.27870
|
||
|
5 5S -2.50608 4.40594 0.00000 0.99761 -4.12340
|
||
|
6 6PX 0.03846 -0.02485 0.00000 -0.02160 -0.20115
|
||
|
7 6PY -0.18721 -0.01832 0.00000 -0.15941 0.00750
|
||
|
8 6PZ 0.00000 0.00000 -0.01705 0.00000 0.00000
|
||
|
9 7PX -0.12841 -0.03127 0.00000 0.05070 -0.35968
|
||
|
10 7PY 0.47982 0.21292 0.00000 0.09061 -0.12198
|
||
|
11 7PZ 0.00000 0.00000 0.29668 0.00000 0.00000
|
||
|
12 8PX 1.96763 7.28336 0.00000 3.43388 19.30569
|
||
|
13 8PY 8.45774 0.78010 0.00000 4.80885 -0.02637
|
||
|
14 8PZ 0.00000 0.00000 3.99793 0.00000 0.00000
|
||
|
15 9PX -0.86943 1.85283 0.00000 0.23235 3.28721
|
||
|
16 9PY 1.58610 0.46958 0.00000 0.92134 -0.02680
|
||
|
17 9PZ 0.00000 0.00000 0.00661 0.00000 0.00000
|
||
|
18 10D 0 -0.00114 -0.00252 0.00000 -0.01811 -0.01238
|
||
|
19 10D+1 0.00000 0.00000 0.00937 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00983 0.00000 0.00000
|
||
|
21 10D+2 -0.01465 0.02443 0.00000 0.00758 -0.00138
|
||
|
22 10D-2 0.01241 0.01135 0.00000 -0.01658 0.01560
|
||
|
23 11D 0 -0.05887 0.10065 0.00000 0.67697 -0.12680
|
||
|
24 11D+1 0.00000 0.00000 -0.03235 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.15155 0.00000 0.00000
|
||
|
26 11D+2 0.70997 0.39044 0.00000 0.04710 -0.27936
|
||
|
27 11D-2 -0.20324 0.11755 0.00000 0.31819 0.04843
|
||
|
28 12D 0 0.96884 0.74089 0.00000 3.32431 3.27310
|
||
|
29 12D+1 0.00000 0.00000 -1.46533 0.00000 0.00000
|
||
|
30 12D-1 0.00000 0.00000 0.49936 0.00000 0.00000
|
||
|
31 12D+2 -0.33339 0.00124 0.00000 -1.53959 -2.49847
|
||
|
32 12D-2 3.65788 -1.70136 0.00000 -0.88225 -0.01666
|
||
|
33 13F 0 0.00000 0.00000 0.00121 0.00000 0.00000
|
||
|
34 13F+1 -0.01357 0.06020 0.00000 0.03732 -0.02865
|
||
|
35 13F-1 -0.02404 0.03408 0.00000 0.03756 -0.00388
|
||
|
36 13F+2 0.00000 0.00000 -0.01200 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 -0.01836 0.00000 0.00000
|
||
|
38 13F+3 -0.00494 -0.01554 0.00000 0.00355 0.03629
|
||
|
39 13F-3 -0.01771 0.01974 0.00000 0.01080 -0.01203
|
||
|
40 14F 0 0.00000 0.00000 -0.08670 0.00000 0.00000
|
||
|
41 14F+1 0.04047 0.42076 0.00000 0.23580 -0.40891
|
||
|
42 14F-1 -0.20714 0.47605 0.00000 0.01092 -0.11244
|
||
|
43 14F+2 0.00000 0.00000 0.04890 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.34144 0.00000 0.00000
|
||
|
45 14F+3 -0.02652 -0.44706 0.00000 0.12145 -0.43530
|
||
|
46 14F-3 -0.16395 0.14823 0.00000 -0.02014 -0.36749
|
||
|
47 2 O 1S -0.01697 -0.02281 0.00000 -0.01505 0.00301
|
||
|
48 2S -0.06566 0.09734 0.00000 -0.08938 -0.01457
|
||
|
49 3S -0.01876 0.03324 0.00000 -0.03123 0.00803
|
||
|
50 4S 2.45439 -1.46263 0.00000 3.15684 0.49419
|
||
|
51 5S -3.58986 2.40685 0.00000 7.65587 1.80148
|
||
|
52 6PX 0.04790 -0.03106 0.00000 -0.09995 -0.01079
|
||
|
53 6PY -0.01887 0.05689 0.00000 -0.01986 -0.06079
|
||
|
54 6PZ 0.00000 0.00000 -0.05116 0.00000 0.00000
|
||
|
55 7PX 0.08173 -0.06937 0.00000 0.02226 0.02441
|
||
|
56 7PY -0.03371 0.09383 0.00000 -0.00486 -0.06274
|
||
|
57 7PZ 0.00000 0.00000 -0.04830 0.00000 0.00000
|
||
|
58 8PX -2.42156 -1.16787 0.00000 1.79625 -3.33194
|
||
|
59 8PY 3.11391 -2.25032 0.00000 0.22623 1.28590
|
||
|
60 8PZ 0.00000 0.00000 2.07322 0.00000 0.00000
|
||
|
61 9PX -0.76093 -1.12627 0.00000 1.35795 -1.00042
|
||
|
62 9PY -0.99283 0.49404 0.00000 0.86632 -0.27359
|
||
|
63 9PZ 0.00000 0.00000 1.09923 0.00000 0.00000
|
||
|
64 10D 0 -0.00230 0.00527 0.00000 -0.02391 -0.00297
|
||
|
65 10D+1 0.00000 0.00000 0.01257 0.00000 0.00000
|
||
|
66 10D-1 0.00000 0.00000 -0.00527 0.00000 0.00000
|
||
|
67 10D+2 -0.00425 -0.00056 0.00000 0.00035 0.00186
|
||
|
68 10D-2 0.00199 -0.00685 0.00000 0.00073 -0.00907
|
||
|
69 11D 0 -0.01937 0.02545 0.00000 -0.03660 0.03961
|
||
|
70 11D+1 0.00000 0.00000 0.08351 0.00000 0.00000
|
||
|
71 11D-1 0.00000 0.00000 -0.01954 0.00000 0.00000
|
||
|
72 11D+2 -0.20127 -0.02023 0.00000 0.06332 -0.05859
|
||
|
73 11D-2 -0.02560 -0.00053 0.00000 -0.03082 0.04546
|
||
|
74 12D 0 0.01869 0.11031 0.00000 -1.09048 0.11018
|
||
|
75 12D+1 0.00000 0.00000 2.04357 0.00000 0.00000
|
||
|
76 12D-1 0.00000 0.00000 -0.75886 0.00000 0.00000
|
||
|
77 12D+2 -2.42107 0.03155 0.00000 0.82354 -0.76507
|
||
|
78 12D-2 0.07694 -1.85230 0.00000 0.22558 -1.09126
|
||
|
79 13F 0 0.00000 0.00000 0.01247 0.00000 0.00000
|
||
|
80 13F+1 -0.01052 0.00577 0.00000 0.00184 -0.00499
|
||
|
81 13F-1 0.00063 -0.00810 0.00000 0.00639 -0.00100
|
||
|
82 13F+2 0.00000 0.00000 -0.01601 0.00000 0.00000
|
||
|
83 13F-2 0.00000 0.00000 0.00134 0.00000 0.00000
|
||
|
84 13F+3 0.00919 -0.00644 0.00000 0.00277 -0.00933
|
||
|
85 13F-3 0.00126 0.01442 0.00000 -0.00935 0.00115
|
||
|
86 14F 0 0.00000 0.00000 -0.12089 0.00000 0.00000
|
||
|
87 14F+1 0.09601 -0.02351 0.00000 -0.06936 0.07928
|
||
|
88 14F-1 -0.06088 0.07727 0.00000 -0.04497 -0.01513
|
||
|
89 14F+2 0.00000 0.00000 0.16154 0.00000 0.00000
|
||
|
90 14F-2 0.00000 0.00000 -0.03433 0.00000 0.00000
|
||
|
91 14F+3 -0.13411 0.01869 0.00000 0.02065 0.05374
|
||
|
92 14F-3 -0.10424 -0.09551 0.00000 0.01723 0.02977
|
||
|
93 3 H 1S -0.01908 0.10307 0.00000 0.03921 -0.10319
|
||
|
94 2S -0.50541 -0.58949 0.00000 0.53342 2.39626
|
||
|
95 3S 11.17356 -0.34928 0.00000 3.64918 28.05648
|
||
|
96 4S -0.63748 1.19974 0.00000 0.29367 3.25431
|
||
|
97 5PX -0.01216 0.01141 0.00000 0.01852 0.02368
|
||
|
98 5PY 0.00865 -0.00933 0.00000 0.01954 -0.01185
|
||
|
99 5PZ 0.00000 0.00000 0.01010 0.00000 0.00000
|
||
|
100 6PX -0.13030 -0.73502 0.00000 -0.15334 0.63430
|
||
|
101 6PY 0.04227 0.40803 0.00000 -0.14079 -0.06867
|
||
|
102 6PZ 0.00000 0.00000 -0.03880 0.00000 0.00000
|
||
|
103 7PX 3.10085 -0.11141 0.00000 -0.37666 4.29365
|
||
|
104 7PY -0.56393 -0.61246 0.00000 -1.98405 -2.50516
|
||
|
105 7PZ 0.00000 0.00000 -1.50384 0.00000 0.00000
|
||
|
106 8D 0 0.00096 0.02052 0.00000 0.00321 -0.02675
|
||
|
107 8D+1 0.00000 0.00000 0.00219 0.00000 0.00000
|
||
|
108 8D-1 0.00000 0.00000 -0.00577 0.00000 0.00000
|
||
|
109 8D+2 -0.00290 -0.02679 0.00000 -0.00493 0.02892
|
||
|
110 8D-2 0.00904 0.02435 0.00000 0.01120 -0.02267
|
||
|
111 9D 0 0.12858 -0.08834 0.00000 0.05472 0.27384
|
||
|
112 9D+1 0.00000 0.00000 -0.10859 0.00000 0.00000
|
||
|
113 9D-1 0.00000 0.00000 0.32830 0.00000 0.00000
|
||
|
114 9D+2 0.02944 0.18673 0.00000 -0.21754 -0.48102
|
||
|
115 9D-2 -0.06767 0.23224 0.00000 -0.21774 0.49651
|
||
|
116 4 H 1S -0.06476 -0.02525 0.00000 0.09893 -0.00873
|
||
|
117 2S 2.05302 -0.40883 0.00000 -1.39934 1.93844
|
||
|
118 3S 11.31059 -3.19704 0.00000 -5.80023 -1.91780
|
||
|
119 4S 1.17335 0.19429 0.00000 0.17828 -0.54001
|
||
|
120 5PX -0.00912 -0.00542 0.00000 0.00639 -0.02506
|
||
|
121 5PY -0.01476 -0.03214 0.00000 0.00808 0.00246
|
||
|
122 5PZ 0.00000 0.00000 0.05632 0.00000 0.00000
|
||
|
123 6PX -0.29621 0.03431 0.00000 0.67957 -0.26471
|
||
|
124 6PY 0.53426 0.58805 0.00000 -0.45837 0.20921
|
||
|
125 6PZ 0.00000 0.00000 -0.91679 0.00000 0.00000
|
||
|
126 7PX -0.80257 0.57605 0.00000 0.64633 1.05570
|
||
|
127 7PY 4.30079 -0.26092 0.00000 -0.68483 -0.70544
|
||
|
128 7PZ 0.00000 0.00000 -2.39166 0.00000 0.00000
|
||
|
129 8D 0 -0.00701 -0.01861 0.00000 0.03354 -0.01789
|
||
|
130 8D+1 0.00000 0.00000 0.01468 0.00000 0.00000
|
||
|
131 8D-1 0.00000 0.00000 -0.01378 0.00000 0.00000
|
||
|
132 8D+2 -0.00768 -0.00090 0.00000 -0.02479 0.00202
|
||
|
133 8D-2 -0.02561 -0.01079 0.00000 0.02529 -0.00230
|
||
|
134 9D 0 0.18325 0.04122 0.00000 -0.17569 0.28149
|
||
|
135 9D+1 0.00000 0.00000 1.24279 0.00000 0.00000
|
||
|
136 9D-1 0.00000 0.00000 -0.36068 0.00000 0.00000
|
||
|
137 9D+2 -0.63765 -0.06371 0.00000 0.19218 0.13524
|
||
|
138 9D-2 -0.17614 -0.66715 0.00000 0.18527 0.24141
|
||
|
139 5 H 1S -0.02293 0.08757 -0.00147 0.03481 -0.03500
|
||
|
140 2S 0.52202 -2.09210 -0.64414 -1.38892 0.08619
|
||
|
141 3S -3.94243 -6.96760 -3.19824 -6.03881 -8.57600
|
||
|
142 4S 0.01229 -1.27799 -0.07669 -0.50597 -0.97053
|
||
|
143 5PX -0.00015 0.01511 -0.00212 0.00917 0.03114
|
||
|
144 5PY 0.01409 0.00858 0.00278 0.00611 0.00236
|
||
|
145 5PZ -0.00638 0.00612 -0.00477 0.01520 -0.00619
|
||
|
146 6PX -0.13378 0.34561 0.01506 0.24075 -0.34196
|
||
|
147 6PY -0.12315 0.25182 -0.02207 0.23319 -0.17386
|
||
|
148 6PZ -0.09484 0.59071 0.18710 0.33260 -0.17141
|
||
|
149 7PX 0.87649 -0.42683 1.49067 1.70901 0.80281
|
||
|
150 7PY -1.50014 1.11484 0.09424 0.44800 1.00580
|
||
|
151 7PZ 1.47593 0.77941 0.87552 -0.58991 1.44395
|
||
|
152 8D 0 0.00361 -0.01678 -0.00188 -0.00744 0.01421
|
||
|
153 8D+1 0.00815 -0.03145 -0.00395 -0.02043 0.00427
|
||
|
154 8D-1 -0.00104 -0.02131 -0.00405 -0.02253 0.01151
|
||
|
155 8D+2 0.00219 -0.00485 -0.00200 -0.00400 0.00235
|
||
|
156 8D-2 0.00339 -0.02117 0.00428 -0.01265 0.00088
|
||
|
157 9D 0 -0.10464 -0.00583 -0.10400 0.13171 -0.28092
|
||
|
158 9D+1 -0.07045 0.24866 -0.09556 0.09193 0.20970
|
||
|
159 9D-1 0.02535 0.10254 0.04066 0.23729 0.15750
|
||
|
160 9D+2 0.03854 0.06217 -0.04370 0.09199 0.22921
|
||
|
161 9D-2 0.04172 0.30526 -0.17735 -0.03373 0.15605
|
||
|
162 6 H 1S -0.02293 0.08757 0.00147 0.03481 -0.03500
|
||
|
163 2S 0.52202 -2.09210 0.64414 -1.38892 0.08619
|
||
|
164 3S -3.94243 -6.96760 3.19824 -6.03881 -8.57600
|
||
|
165 4S 0.01229 -1.27799 0.07669 -0.50597 -0.97053
|
||
|
166 5PX -0.00015 0.01511 0.00212 0.00917 0.03114
|
||
|
167 5PY 0.01409 0.00858 -0.00278 0.00611 0.00236
|
||
|
168 5PZ 0.00638 -0.00612 -0.00477 -0.01520 0.00619
|
||
|
169 6PX -0.13378 0.34561 -0.01506 0.24075 -0.34196
|
||
|
170 6PY -0.12315 0.25182 0.02207 0.23319 -0.17386
|
||
|
171 6PZ 0.09484 -0.59071 0.18710 -0.33260 0.17141
|
||
|
172 7PX 0.87649 -0.42683 -1.49067 1.70901 0.80281
|
||
|
173 7PY -1.50014 1.11484 -0.09424 0.44800 1.00580
|
||
|
174 7PZ -1.47593 -0.77941 0.87552 0.58991 -1.44395
|
||
|
175 8D 0 0.00361 -0.01678 0.00188 -0.00744 0.01421
|
||
|
176 8D+1 -0.00815 0.03145 -0.00395 0.02043 -0.00427
|
||
|
177 8D-1 0.00104 0.02131 -0.00405 0.02253 -0.01151
|
||
|
178 8D+2 0.00219 -0.00485 0.00200 -0.00400 0.00235
|
||
|
179 8D-2 0.00339 -0.02117 -0.00428 -0.01265 0.00088
|
||
|
180 9D 0 -0.10464 -0.00583 0.10400 0.13171 -0.28092
|
||
|
181 9D+1 0.07045 -0.24866 -0.09556 -0.09193 -0.20970
|
||
|
182 9D-1 -0.02535 -0.10254 0.04066 -0.23729 -0.15750
|
||
|
183 9D+2 0.03854 0.06217 0.04370 0.09199 0.22921
|
||
|
184 9D-2 0.04172 0.30526 0.17735 -0.03373 0.15605
|
||
|
51 52 53 54 55
|
||
|
V V V V V
|
||
|
Eigenvalues -- 0.80568 0.84939 0.85625 0.88669 0.90018
|
||
|
1 1 C 1S 0.00000 -0.05752 0.00000 0.00000 0.03236
|
||
|
2 2S 0.00000 0.25559 0.00000 0.00000 -0.12518
|
||
|
3 3S 0.00000 0.26531 0.00000 0.00000 -0.28947
|
||
|
4 4S 0.00000 -11.47832 0.00000 0.00000 27.96094
|
||
|
5 5S 0.00000 -7.63448 0.00000 0.00000 5.93991
|
||
|
6 6PX 0.00000 0.14875 0.00000 0.00000 0.02974
|
||
|
7 6PY 0.00000 0.05852 0.00000 0.00000 -0.19720
|
||
|
8 6PZ 0.19820 0.00000 0.15023 0.01827 0.00000
|
||
|
9 7PX 0.00000 0.08817 0.00000 0.00000 0.00178
|
||
|
10 7PY 0.00000 -0.81171 0.00000 0.00000 -0.35551
|
||
|
11 7PZ 0.13682 0.00000 0.00058 0.02406 0.00000
|
||
|
12 8PX 0.00000 -6.85014 0.00000 0.00000 -1.69554
|
||
|
13 8PY 0.00000 -2.83985 0.00000 0.00000 6.86769
|
||
|
14 8PZ -19.94464 0.00000 -2.85190 -0.10637 0.00000
|
||
|
15 9PX 0.00000 -1.01017 0.00000 0.00000 -0.39243
|
||
|
16 9PY 0.00000 0.47158 0.00000 0.00000 1.30696
|
||
|
17 9PZ -3.89420 0.00000 -0.25830 -0.03195 0.00000
|
||
|
18 10D 0 0.00000 -0.02668 0.00000 0.00000 0.00993
|
||
|
19 10D+1 0.02073 0.00000 -0.02100 -0.00255 0.00000
|
||
|
20 10D-1 -0.00169 0.00000 0.01889 0.00866 0.00000
|
||
|
21 10D+2 0.00000 -0.01555 0.00000 0.00000 0.01631
|
||
|
22 10D-2 0.00000 -0.00003 0.00000 0.00000 0.00312
|
||
|
23 11D 0 0.00000 -0.40277 0.00000 0.00000 -0.17473
|
||
|
24 11D+1 -0.26395 0.00000 -0.08859 0.02029 0.00000
|
||
|
25 11D-1 -0.26837 0.00000 -0.42392 -0.20575 0.00000
|
||
|
26 11D+2 0.00000 -0.10473 0.00000 0.00000 -0.25659
|
||
|
27 11D-2 0.00000 -0.32356 0.00000 0.00000 -0.08299
|
||
|
28 12D 0 0.00000 -0.14866 0.00000 0.00000 -0.49248
|
||
|
29 12D+1 -5.05705 0.00000 1.75706 0.15509 0.00000
|
||
|
30 12D-1 -0.60599 0.00000 -1.74648 -0.14535 0.00000
|
||
|
31 12D+2 0.00000 0.02599 0.00000 0.00000 0.46481
|
||
|
32 12D-2 0.00000 -5.07168 0.00000 0.00000 -0.77609
|
||
|
33 13F 0 -0.01246 0.00000 -0.00924 -0.00254 0.00000
|
||
|
34 13F+1 0.00000 -0.05711 0.00000 0.00000 0.04725
|
||
|
35 13F-1 0.00000 -0.03201 0.00000 0.00000 0.04249
|
||
|
36 13F+2 -0.01612 0.00000 -0.00235 -0.00184 0.00000
|
||
|
37 13F-2 -0.02224 0.00000 -0.03017 -0.00963 0.00000
|
||
|
38 13F+3 0.00000 0.01041 0.00000 0.00000 -0.03166
|
||
|
39 13F-3 0.00000 -0.03349 0.00000 0.00000 0.04396
|
||
|
40 14F 0 0.19224 0.00000 -0.28352 0.92640 0.00000
|
||
|
41 14F+1 0.00000 -0.25867 0.00000 0.00000 0.31906
|
||
|
42 14F-1 0.00000 -0.36418 0.00000 0.00000 0.45168
|
||
|
43 14F+2 0.27708 0.00000 -0.24510 -0.60117 0.00000
|
||
|
44 14F-2 -0.16331 0.00000 0.48303 -0.07916 0.00000
|
||
|
45 14F+3 0.00000 0.03207 0.00000 0.00000 -0.31846
|
||
|
46 14F-3 0.00000 -0.37118 0.00000 0.00000 0.19086
|
||
|
47 2 O 1S 0.00000 -0.01436 0.00000 0.00000 0.05345
|
||
|
48 2S 0.00000 -0.05236 0.00000 0.00000 -0.04230
|
||
|
49 3S 0.00000 -0.03642 0.00000 0.00000 -0.00243
|
||
|
50 4S 0.00000 4.32697 0.00000 0.00000 -1.64745
|
||
|
51 5S 0.00000 16.08112 0.00000 0.00000 -0.66014
|
||
|
52 6PX 0.00000 -0.09481 0.00000 0.00000 -0.02321
|
||
|
53 6PY 0.00000 -0.03640 0.00000 0.00000 -0.09921
|
||
|
54 6PZ 0.05503 0.00000 -0.06049 -0.01711 0.00000
|
||
|
55 7PX 0.00000 0.03624 0.00000 0.00000 -0.10760
|
||
|
56 7PY 0.00000 0.00081 0.00000 0.00000 -0.09830
|
||
|
57 7PZ 0.00480 0.00000 -0.12392 -0.02892 0.00000
|
||
|
58 8PX 0.00000 2.35911 0.00000 0.00000 -0.38579
|
||
|
59 8PY 0.00000 -2.35071 0.00000 0.00000 -2.82000
|
||
|
60 8PZ 2.17323 0.00000 -1.04795 0.22772 0.00000
|
||
|
61 9PX 0.00000 1.03195 0.00000 0.00000 -0.22383
|
||
|
62 9PY 0.00000 1.12124 0.00000 0.00000 -0.77657
|
||
|
63 9PZ 1.10420 0.00000 -0.80656 0.02293 0.00000
|
||
|
64 10D 0 0.00000 0.00133 0.00000 0.00000 0.00904
|
||
|
65 10D+1 0.00773 0.00000 -0.01448 -0.00457 0.00000
|
||
|
66 10D-1 0.01083 0.00000 -0.01828 -0.00368 0.00000
|
||
|
67 10D+2 0.00000 0.00268 0.00000 0.00000 -0.00674
|
||
|
68 10D-2 0.00000 -0.00768 0.00000 0.00000 -0.00573
|
||
|
69 11D 0 0.00000 -0.11699 0.00000 0.00000 0.00788
|
||
|
70 11D+1 -0.00158 0.00000 0.04486 0.03011 0.00000
|
||
|
71 11D-1 -0.03523 0.00000 0.04151 0.00621 0.00000
|
||
|
72 11D+2 0.00000 0.04052 0.00000 0.00000 0.02587
|
||
|
73 11D-2 0.00000 -0.11811 0.00000 0.00000 0.02088
|
||
|
74 12D 0 0.00000 -0.38201 0.00000 0.00000 1.46430
|
||
|
75 12D+1 0.56001 0.00000 -0.46311 -0.02340 0.00000
|
||
|
76 12D-1 1.29966 0.00000 -1.38522 -0.30886 0.00000
|
||
|
77 12D+2 0.00000 1.08819 0.00000 0.00000 1.10963
|
||
|
78 12D-2 0.00000 -1.83525 0.00000 0.00000 -0.45880
|
||
|
79 13F 0 0.01158 0.00000 -0.01197 0.00265 0.00000
|
||
|
80 13F+1 0.00000 -0.00437 0.00000 0.00000 0.00164
|
||
|
81 13F-1 0.00000 -0.00946 0.00000 0.00000 -0.01046
|
||
|
82 13F+2 0.01073 0.00000 -0.00871 -0.00435 0.00000
|
||
|
83 13F-2 -0.00015 0.00000 0.00012 0.00480 0.00000
|
||
|
84 13F+3 0.00000 -0.00084 0.00000 0.00000 -0.01180
|
||
|
85 13F-3 0.00000 -0.00411 0.00000 0.00000 0.00519
|
||
|
86 14F 0 -0.08929 0.00000 0.08749 -0.02718 0.00000
|
||
|
87 14F+1 0.00000 -0.03956 0.00000 0.00000 0.01189
|
||
|
88 14F-1 0.00000 0.08397 0.00000 0.00000 0.11552
|
||
|
89 14F+2 -0.06768 0.00000 0.06967 0.04757 0.00000
|
||
|
90 14F-2 0.00365 0.00000 0.01508 -0.03953 0.00000
|
||
|
91 14F+3 0.00000 0.03873 0.00000 0.00000 0.04912
|
||
|
92 14F-3 0.00000 -0.08549 0.00000 0.00000 0.04097
|
||
|
93 3 H 1S 0.00000 -0.02873 0.00000 0.00000 0.04221
|
||
|
94 2S 0.00000 0.97247 0.00000 0.00000 -2.69602
|
||
|
95 3S 0.00000 -11.30472 0.00000 0.00000 -10.46222
|
||
|
96 4S 0.00000 -0.51580 0.00000 0.00000 -0.96465
|
||
|
97 5PX 0.00000 0.00695 0.00000 0.00000 -0.01134
|
||
|
98 5PY 0.00000 -0.00442 0.00000 0.00000 0.01955
|
||
|
99 5PZ -0.03304 0.00000 -0.02536 -0.05422 0.00000
|
||
|
100 6PX 0.00000 0.30830 0.00000 0.00000 -0.68425
|
||
|
101 6PY 0.00000 -0.02355 0.00000 0.00000 0.12090
|
||
|
102 6PZ 0.14839 0.00000 0.47532 0.72102 0.00000
|
||
|
103 7PX 0.00000 -3.49182 0.00000 0.00000 -2.56067
|
||
|
104 7PY 0.00000 -1.02409 0.00000 0.00000 -0.73940
|
||
|
105 7PZ -0.26424 0.00000 1.39970 2.15118 0.00000
|
||
|
106 8D 0 0.00000 -0.00783 0.00000 0.00000 0.02192
|
||
|
107 8D+1 -0.01512 0.00000 0.01325 -0.01372 0.00000
|
||
|
108 8D-1 0.01025 0.00000 -0.01213 -0.01156 0.00000
|
||
|
109 8D+2 0.00000 0.01959 0.00000 0.00000 -0.02058
|
||
|
110 8D-2 0.00000 -0.00781 0.00000 0.00000 0.02532
|
||
|
111 9D 0 0.00000 -0.05276 0.00000 0.00000 -0.14285
|
||
|
112 9D+1 0.51055 0.00000 0.25060 1.17386 0.00000
|
||
|
113 9D-1 -0.11365 0.00000 0.43638 -0.26001 0.00000
|
||
|
114 9D+2 0.00000 0.22138 0.00000 0.00000 -0.25305
|
||
|
115 9D-2 0.00000 0.01733 0.00000 0.00000 -0.35253
|
||
|
116 4 H 1S 0.00000 0.07922 0.00000 0.00000 -0.01212
|
||
|
117 2S 0.00000 -2.89303 0.00000 0.00000 0.72097
|
||
|
118 3S 0.00000 -14.70046 0.00000 0.00000 -2.26090
|
||
|
119 4S 0.00000 -0.02571 0.00000 0.00000 0.34255
|
||
|
120 5PX 0.00000 0.00296 0.00000 0.00000 -0.02050
|
||
|
121 5PY 0.00000 -0.04116 0.00000 0.00000 -0.00873
|
||
|
122 5PZ 0.01118 0.00000 -0.01310 -0.00612 0.00000
|
||
|
123 6PX 0.00000 1.15063 0.00000 0.00000 -0.00943
|
||
|
124 6PY 0.00000 0.09560 0.00000 0.00000 0.17632
|
||
|
125 6PZ -0.17561 0.00000 0.10096 -0.10887 0.00000
|
||
|
126 7PX 0.00000 2.99750 0.00000 0.00000 0.63788
|
||
|
127 7PY 0.00000 -1.45004 0.00000 0.00000 -0.79712
|
||
|
128 7PZ 0.16335 0.00000 -0.40146 -0.28109 0.00000
|
||
|
129 8D 0 0.00000 0.02966 0.00000 0.00000 -0.00239
|
||
|
130 8D+1 -0.00250 0.00000 0.00656 0.01071 0.00000
|
||
|
131 8D-1 -0.00310 0.00000 -0.00787 -0.00482 0.00000
|
||
|
132 8D+2 0.00000 -0.03811 0.00000 0.00000 0.00852
|
||
|
133 8D-2 0.00000 0.02497 0.00000 0.00000 -0.01648
|
||
|
134 9D 0 0.00000 -0.25640 0.00000 0.00000 -0.27278
|
||
|
135 9D+1 0.25350 0.00000 -0.16863 0.12903 0.00000
|
||
|
136 9D-1 -0.01731 0.00000 0.21959 0.08107 0.00000
|
||
|
137 9D+2 0.00000 -0.43475 0.00000 0.00000 -0.02236
|
||
|
138 9D-2 0.00000 -0.65441 0.00000 0.00000 0.27044
|
||
|
139 5 H 1S -0.02739 -0.09404 -0.02784 -0.00087 0.03383
|
||
|
140 2S 2.03703 1.60081 -0.15345 0.01882 -2.66887
|
||
|
141 3S 21.64587 11.50524 3.21880 0.13114 -6.17386
|
||
|
142 4S 3.08171 0.93449 0.33915 0.03212 -0.59796
|
||
|
143 5PX -0.00309 -0.01193 0.01897 -0.04146 -0.00504
|
||
|
144 5PY 0.00252 -0.00175 0.01489 -0.00595 0.03221
|
||
|
145 5PZ -0.03529 0.01068 -0.01301 0.02454 0.00330
|
||
|
146 6PX -0.16717 -0.24802 -0.43434 0.48053 0.42417
|
||
|
147 6PY -0.16663 -0.31672 -0.24125 0.10005 -0.05171
|
||
|
148 6PZ -0.18428 -0.91543 -0.08136 -0.38600 0.59060
|
||
|
149 7PX -1.14040 -0.36796 -1.37222 1.70165 1.15320
|
||
|
150 7PY -2.66816 0.26241 -0.49385 0.16920 -0.73888
|
||
|
151 7PZ -2.52685 -2.87106 -0.13762 -1.01072 1.85603
|
||
|
152 8D 0 0.01781 0.03010 0.01739 -0.00918 -0.01263
|
||
|
153 8D+1 0.01287 0.03316 0.01561 0.01145 -0.01892
|
||
|
154 8D-1 0.01423 0.02329 0.00327 0.00289 -0.02171
|
||
|
155 8D+2 -0.00302 0.00160 0.01253 0.01254 0.00118
|
||
|
156 8D-2 0.00235 0.00894 0.00902 -0.00282 -0.00933
|
||
|
157 9D 0 -0.47045 0.11412 -0.55248 0.79631 -0.25280
|
||
|
158 9D+1 -0.15031 -0.17952 0.01398 -0.51992 -0.28493
|
||
|
159 9D-1 -0.29063 0.08253 0.24407 0.13341 0.40473
|
||
|
160 9D+2 -0.07300 0.05086 -0.02512 -0.39806 -0.38864
|
||
|
161 9D-2 -0.12111 0.13471 0.03154 -0.54692 0.19341
|
||
|
162 6 H 1S 0.02739 -0.09404 0.02784 0.00087 0.03383
|
||
|
163 2S -2.03703 1.60081 0.15345 -0.01882 -2.66887
|
||
|
164 3S -21.64587 11.50524 -3.21880 -0.13114 -6.17386
|
||
|
165 4S -3.08171 0.93449 -0.33915 -0.03212 -0.59796
|
||
|
166 5PX 0.00309 -0.01193 -0.01897 0.04146 -0.00504
|
||
|
167 5PY -0.00252 -0.00175 -0.01489 0.00595 0.03221
|
||
|
168 5PZ -0.03529 -0.01068 -0.01301 0.02454 -0.00330
|
||
|
169 6PX 0.16717 -0.24802 0.43434 -0.48053 0.42417
|
||
|
170 6PY 0.16663 -0.31672 0.24125 -0.10005 -0.05171
|
||
|
171 6PZ -0.18428 0.91543 -0.08136 -0.38600 -0.59060
|
||
|
172 7PX 1.14040 -0.36796 1.37222 -1.70165 1.15320
|
||
|
173 7PY 2.66816 0.26241 0.49385 -0.16920 -0.73888
|
||
|
174 7PZ -2.52685 2.87106 -0.13762 -1.01072 -1.85603
|
||
|
175 8D 0 -0.01781 0.03010 -0.01739 0.00918 -0.01263
|
||
|
176 8D+1 0.01287 -0.03316 0.01561 0.01145 0.01892
|
||
|
177 8D-1 0.01423 -0.02329 0.00327 0.00289 0.02171
|
||
|
178 8D+2 0.00302 0.00160 -0.01253 -0.01254 0.00118
|
||
|
179 8D-2 -0.00235 0.00894 -0.00902 0.00282 -0.00933
|
||
|
180 9D 0 0.47045 0.11412 0.55248 -0.79631 -0.25280
|
||
|
181 9D+1 -0.15031 0.17952 0.01398 -0.51992 0.28493
|
||
|
182 9D-1 -0.29063 -0.08253 0.24407 0.13341 -0.40473
|
||
|
183 9D+2 0.07300 0.05086 0.02512 0.39806 -0.38864
|
||
|
184 9D-2 0.12111 0.13471 -0.03154 0.54692 0.19341
|
||
|
56 57 58 59 60
|
||
|
V V V V V
|
||
|
Eigenvalues -- 0.93198 0.93455 0.93732 0.94980 0.97423
|
||
|
1 1 C 1S 0.00000 0.00000 0.00109 0.02081 0.05400
|
||
|
2 2S 0.00000 0.00000 0.03792 -0.20484 -0.19591
|
||
|
3 3S 0.00000 0.00000 0.05461 -0.26767 -0.20718
|
||
|
4 4S 0.00000 0.00000 1.34519 8.03952 15.61914
|
||
|
5 5S 0.00000 0.00000 1.47851 1.00717 2.45956
|
||
|
6 6PX 0.00000 0.00000 -0.07328 -0.06296 0.12699
|
||
|
7 6PY 0.00000 0.00000 -0.01849 0.09488 0.07336
|
||
|
8 6PZ 0.08017 0.09886 0.00000 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.38257 0.49923 -1.43653
|
||
|
10 7PY 0.00000 0.00000 -0.38191 0.51170 0.42341
|
||
|
11 7PZ -0.20745 -0.54194 0.00000 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 -0.45665 3.62709 -2.64261
|
||
|
13 8PY 0.00000 0.00000 0.57518 -2.48408 -0.58582
|
||
|
14 8PZ -5.06769 -1.69005 0.00000 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 -0.03300 -0.17964 -0.13705
|
||
|
16 9PY 0.00000 0.00000 -0.26456 -0.55714 -0.43819
|
||
|
17 9PZ 0.01542 -0.09652 0.00000 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.01712 0.02743 -0.02212
|
||
|
19 10D+1 -0.04024 -0.01687 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.03493 -0.04464 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 -0.02402 0.00306 0.03215
|
||
|
22 10D-2 0.00000 0.00000 0.02226 0.01248 -0.02422
|
||
|
23 11D 0 0.00000 0.00000 -0.16350 0.34982 -1.14709
|
||
|
24 11D+1 0.39934 -0.51618 0.00000 0.00000 0.00000
|
||
|
25 11D-1 -1.38992 0.30924 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 -0.05415 -0.05371 1.11678
|
||
|
27 11D-2 0.00000 0.00000 -0.52742 0.35209 -0.89138
|
||
|
28 12D 0 0.00000 0.00000 -1.86391 -1.03272 2.02819
|
||
|
29 12D+1 -2.12194 2.19422 0.00000 0.00000 0.00000
|
||
|
30 12D-1 0.57943 -1.09841 0.00000 0.00000 0.00000
|
||
|
31 12D+2 0.00000 0.00000 1.35138 -1.55383 -0.63140
|
||
|
32 12D-2 0.00000 0.00000 1.57747 -1.70686 1.31325
|
||
|
33 13F 0 -0.00661 -0.00084 0.00000 0.00000 0.00000
|
||
|
34 13F+1 0.00000 0.00000 -0.02489 0.04460 0.03611
|
||
|
35 13F-1 0.00000 0.00000 -0.01282 0.04793 0.00000
|
||
|
36 13F+2 -0.01361 0.00388 0.00000 0.00000 0.00000
|
||
|
37 13F-2 -0.00612 0.00409 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 -0.00078 -0.01469 -0.03401
|
||
|
39 13F-3 0.00000 0.00000 -0.01734 0.04423 0.02379
|
||
|
40 14F 0 0.34159 -0.56534 0.00000 0.00000 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.30151 0.54518 0.31679
|
||
|
42 14F-1 0.00000 0.00000 -0.60273 0.38079 -0.39065
|
||
|
43 14F+2 0.66917 -0.36884 0.00000 0.00000 0.00000
|
||
|
44 14F-2 -0.43144 0.23168 0.00000 0.00000 0.00000
|
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|
45 14F+3 0.00000 0.00000 0.92419 0.16272 -0.46052
|
||
|
46 14F-3 0.00000 0.00000 0.70281 -0.18270 0.76842
|
||
|
47 2 O 1S 0.00000 0.00000 0.02584 0.01006 0.02018
|
||
|
48 2S 0.00000 0.00000 -0.05386 0.06324 0.03302
|
||
|
49 3S 0.00000 0.00000 -0.03319 0.04959 0.02020
|
||
|
50 4S 0.00000 0.00000 1.40486 -5.19772 -1.97555
|
||
|
51 5S 0.00000 0.00000 -0.60778 -0.06120 -4.05438
|
||
|
52 6PX 0.00000 0.00000 -0.02703 0.01543 0.04567
|
||
|
53 6PY 0.00000 0.00000 0.02758 0.10950 0.07726
|
||
|
54 6PZ -0.02860 0.00488 0.00000 0.00000 0.00000
|
||
|
55 7PX 0.00000 0.00000 0.04968 -0.21215 0.02171
|
||
|
56 7PY 0.00000 0.00000 0.01783 0.23459 0.13827
|
||
|
57 7PZ -0.14211 0.01272 0.00000 0.00000 0.00000
|
||
|
58 8PX 0.00000 0.00000 2.55995 -1.78576 -2.09742
|
||
|
59 8PY 0.00000 0.00000 -2.23170 -0.93556 -1.68367
|
||
|
60 8PZ 1.55285 -1.26738 0.00000 0.00000 0.00000
|
||
|
61 9PX 0.00000 0.00000 2.21048 0.90945 -0.17307
|
||
|
62 9PY 0.00000 0.00000 -2.02498 0.12189 -1.50473
|
||
|
63 9PZ -0.09056 -0.09998 0.00000 0.00000 0.00000
|
||
|
64 10D 0 0.00000 0.00000 0.00804 -0.00633 -0.01138
|
||
|
65 10D+1 -0.00196 0.01403 0.00000 0.00000 0.00000
|
||
|
66 10D-1 -0.00961 0.00187 0.00000 0.00000 0.00000
|
||
|
67 10D+2 0.00000 0.00000 -0.00120 -0.00835 0.00339
|
||
|
68 10D-2 0.00000 0.00000 0.00238 -0.00523 0.00981
|
||
|
69 11D 0 0.00000 0.00000 -0.08824 0.12874 0.09293
|
||
|
70 11D+1 0.01493 -0.05757 0.00000 0.00000 0.00000
|
||
|
71 11D-1 -0.00169 -0.01527 0.00000 0.00000 0.00000
|
||
|
72 11D+2 0.00000 0.00000 0.05128 -0.01208 -0.05115
|
||
|
73 11D-2 0.00000 0.00000 -0.10500 0.09168 -0.04581
|
||
|
74 12D 0 0.00000 0.00000 0.03278 0.64465 -0.29124
|
||
|
75 12D+1 0.29771 0.51799 0.00000 0.00000 0.00000
|
||
|
76 12D-1 -0.07399 0.08382 0.00000 0.00000 0.00000
|
||
|
77 12D+2 0.00000 0.00000 0.67426 -1.40052 -0.57455
|
||
|
78 12D-2 0.00000 0.00000 0.45566 -0.03204 -0.92773
|
||
|
79 13F 0 0.00247 -0.00378 0.00000 0.00000 0.00000
|
||
|
80 13F+1 0.00000 0.00000 0.00549 -0.00918 -0.00242
|
||
|
81 13F-1 0.00000 0.00000 -0.00012 0.00659 0.01019
|
||
|
82 13F+2 -0.00755 -0.01082 0.00000 0.00000 0.00000
|
||
|
83 13F-2 0.00172 -0.02060 0.00000 0.00000 0.00000
|
||
|
84 13F+3 0.00000 0.00000 0.01387 0.00364 -0.00938
|
||
|
85 13F-3 0.00000 0.00000 -0.01253 0.02744 0.02016
|
||
|
86 14F 0 -0.02974 0.01990 0.00000 0.00000 0.00000
|
||
|
87 14F+1 0.00000 0.00000 -0.06194 0.09451 0.05702
|
||
|
88 14F-1 0.00000 0.00000 0.00376 -0.00147 -0.05028
|
||
|
89 14F+2 0.09016 0.04565 0.00000 0.00000 0.00000
|
||
|
90 14F-2 -0.06094 0.11590 0.00000 0.00000 0.00000
|
||
|
91 14F+3 0.00000 0.00000 -0.05480 -0.12168 -0.01645
|
||
|
92 14F-3 0.00000 0.00000 0.03318 -0.09422 -0.07834
|
||
|
93 3 H 1S 0.00000 0.00000 -0.04400 -0.00377 0.08178
|
||
|
94 2S 0.00000 0.00000 -0.83056 -0.50138 -4.66492
|
||
|
95 3S 0.00000 0.00000 -1.47158 4.87848 -7.82990
|
||
|
96 4S 0.00000 0.00000 0.29692 0.19344 -0.91689
|
||
|
97 5PX 0.00000 0.00000 0.00847 -0.01762 0.00735
|
||
|
98 5PY 0.00000 0.00000 0.05489 -0.00855 0.00339
|
||
|
99 5PZ 0.01252 -0.00484 0.00000 0.00000 0.00000
|
||
|
100 6PX 0.00000 0.00000 -0.04546 0.02394 -1.92812
|
||
|
101 6PY 0.00000 0.00000 -0.87668 0.28314 0.47998
|
||
|
102 6PZ -0.05931 -0.03549 0.00000 0.00000 0.00000
|
||
|
103 7PX 0.00000 0.00000 -0.25964 1.43818 -4.21826
|
||
|
104 7PY 0.00000 0.00000 -1.51011 -1.89550 1.91907
|
||
|
105 7PZ -1.54529 1.95218 0.00000 0.00000 0.00000
|
||
|
106 8D 0 0.00000 0.00000 -0.00429 0.00864 0.03689
|
||
|
107 8D+1 0.01909 -0.01202 0.00000 0.00000 0.00000
|
||
|
108 8D-1 0.00829 -0.00536 0.00000 0.00000 0.00000
|
||
|
109 8D+2 0.00000 0.00000 0.02291 -0.00711 -0.04924
|
||
|
110 8D-2 0.00000 0.00000 -0.00776 0.01942 0.03379
|
||
|
111 9D 0 0.00000 0.00000 -0.06014 0.19639 0.41985
|
||
|
112 9D+1 0.19243 0.11996 0.00000 0.00000 0.00000
|
||
|
113 9D-1 -0.08014 0.14608 0.00000 0.00000 0.00000
|
||
|
114 9D+2 0.00000 0.00000 -0.60081 0.52435 -0.87164
|
||
|
115 9D-2 0.00000 0.00000 -1.44247 -0.19394 0.56343
|
||
|
116 4 H 1S 0.00000 0.00000 0.06580 -0.01501 -0.02224
|
||
|
117 2S 0.00000 0.00000 -1.59644 3.32185 0.85090
|
||
|
118 3S 0.00000 0.00000 -1.11474 -3.32033 3.51865
|
||
|
119 4S 0.00000 0.00000 -0.65469 -0.10707 -0.36147
|
||
|
120 5PX 0.00000 0.00000 0.00858 -0.03208 -0.02817
|
||
|
121 5PY 0.00000 0.00000 -0.02145 0.00904 -0.02276
|
||
|
122 5PZ 0.01167 0.01637 0.00000 0.00000 0.00000
|
||
|
123 6PX 0.00000 0.00000 0.58873 -0.51735 -0.20576
|
||
|
124 6PY 0.00000 0.00000 -0.14025 0.60676 0.70961
|
||
|
125 6PZ -0.40425 -0.05525 0.00000 0.00000 0.00000
|
||
|
126 7PX 0.00000 0.00000 0.25946 0.16177 0.53151
|
||
|
127 7PY 0.00000 0.00000 2.25573 -0.14027 2.47848
|
||
|
128 7PZ 0.05617 -0.50743 0.00000 0.00000 0.00000
|
||
|
129 8D 0 0.00000 0.00000 0.01297 0.00156 -0.01213
|
||
|
130 8D+1 0.02943 0.01372 0.00000 0.00000 0.00000
|
||
|
131 8D-1 0.00684 0.01660 0.00000 0.00000 0.00000
|
||
|
132 8D+2 0.00000 0.00000 -0.00975 0.01970 0.01618
|
||
|
133 8D-2 0.00000 0.00000 0.01689 -0.04728 -0.04173
|
||
|
134 9D 0 0.00000 0.00000 0.10445 -0.86921 -0.14281
|
||
|
135 9D+1 0.05342 -0.66780 0.00000 0.00000 0.00000
|
||
|
136 9D-1 -0.32869 -0.66904 0.00000 0.00000 0.00000
|
||
|
137 9D+2 0.00000 0.00000 -0.82113 0.15493 -0.85942
|
||
|
138 9D-2 0.00000 0.00000 -0.49894 -0.32662 -0.11854
|
||
|
139 5 H 1S -0.01826 -0.04494 0.00906 0.03119 -0.01336
|
||
|
140 2S 0.85507 -0.09593 0.66640 -1.90959 -0.32184
|
||
|
141 3S 9.48351 3.68423 0.17225 -3.33411 -1.74039
|
||
|
142 4S 0.17048 0.40076 -0.05165 -0.08231 0.29676
|
||
|
143 5PX 0.00913 0.01315 0.01860 0.00694 0.01455
|
||
|
144 5PY -0.02424 0.01566 -0.01936 -0.01188 -0.00548
|
||
|
145 5PZ 0.01275 0.00500 -0.01389 0.01373 0.00255
|
||
|
146 6PX -0.38108 -0.30804 -0.44378 0.30422 -0.36107
|
||
|
147 6PY 0.36219 -0.49241 0.21561 0.49080 0.07450
|
||
|
148 6PZ -0.49581 -0.07050 -0.00922 0.46608 -0.02123
|
||
|
149 7PX -0.75735 -0.95148 -2.07034 0.85501 -0.00087
|
||
|
150 7PY -0.46781 -0.55944 0.68302 1.03261 0.69924
|
||
|
151 7PZ -2.74277 -1.80305 1.00339 1.19859 -0.49906
|
||
|
152 8D 0 0.00278 -0.00991 0.00191 -0.01943 -0.00267
|
||
|
153 8D+1 0.01978 0.01328 0.00593 -0.02220 -0.00181
|
||
|
154 8D-1 0.00578 0.02085 0.00590 -0.01887 -0.00372
|
||
|
155 8D+2 0.00278 0.00130 -0.00509 -0.00594 0.00002
|
||
|
156 8D-2 -0.00579 -0.00794 0.00132 -0.01717 0.01502
|
||
|
157 9D 0 0.44197 0.22057 -0.10215 0.10512 -0.10032
|
||
|
158 9D+1 0.48225 -0.12058 0.38997 -0.18689 0.50974
|
||
|
159 9D-1 -0.72155 0.37061 -0.57189 -0.34878 0.15005
|
||
|
160 9D+2 0.66992 -0.23902 0.37075 0.25201 0.28298
|
||
|
161 9D-2 -0.13481 0.77126 -0.04527 0.22102 -0.30065
|
||
|
162 6 H 1S 0.01826 0.04494 0.00906 0.03119 -0.01336
|
||
|
163 2S -0.85507 0.09593 0.66640 -1.90959 -0.32184
|
||
|
164 3S -9.48351 -3.68423 0.17225 -3.33411 -1.74039
|
||
|
165 4S -0.17048 -0.40076 -0.05165 -0.08231 0.29676
|
||
|
166 5PX -0.00913 -0.01315 0.01860 0.00694 0.01455
|
||
|
167 5PY 0.02424 -0.01566 -0.01936 -0.01188 -0.00548
|
||
|
168 5PZ 0.01275 0.00500 0.01389 -0.01373 -0.00255
|
||
|
169 6PX 0.38108 0.30804 -0.44378 0.30422 -0.36107
|
||
|
170 6PY -0.36219 0.49241 0.21561 0.49080 0.07450
|
||
|
171 6PZ -0.49581 -0.07050 0.00922 -0.46608 0.02123
|
||
|
172 7PX 0.75735 0.95148 -2.07034 0.85501 -0.00087
|
||
|
173 7PY 0.46781 0.55944 0.68302 1.03261 0.69924
|
||
|
174 7PZ -2.74277 -1.80305 -1.00339 -1.19859 0.49906
|
||
|
175 8D 0 -0.00278 0.00991 0.00191 -0.01943 -0.00267
|
||
|
176 8D+1 0.01978 0.01328 -0.00593 0.02220 0.00181
|
||
|
177 8D-1 0.00578 0.02085 -0.00590 0.01887 0.00372
|
||
|
178 8D+2 -0.00278 -0.00130 -0.00509 -0.00594 0.00002
|
||
|
179 8D-2 0.00579 0.00794 0.00132 -0.01717 0.01502
|
||
|
180 9D 0 -0.44197 -0.22057 -0.10215 0.10512 -0.10032
|
||
|
181 9D+1 0.48225 -0.12058 -0.38997 0.18689 -0.50974
|
||
|
182 9D-1 -0.72155 0.37061 0.57189 0.34878 -0.15005
|
||
|
183 9D+2 -0.66992 0.23902 0.37075 0.25201 0.28298
|
||
|
184 9D-2 0.13481 -0.77126 -0.04527 0.22102 -0.30065
|
||
|
61 62 63 64 65
|
||
|
V V V V V
|
||
|
Eigenvalues -- 0.97782 0.98302 1.01649 1.04334 1.07084
|
||
|
1 1 C 1S 0.00000 0.05567 0.03200 0.04380 0.00000
|
||
|
2 2S 0.00000 -0.03416 -0.08807 -0.00806 0.00000
|
||
|
3 3S 0.00000 0.01771 -0.09088 0.14599 0.00000
|
||
|
4 4S 0.00000 7.24918 10.87211 -0.95988 0.00000
|
||
|
5 5S 0.00000 0.70276 -2.32291 -3.24699 0.00000
|
||
|
6 6PX 0.00000 0.02651 -0.07096 -0.02778 0.00000
|
||
|
7 6PY 0.00000 0.00344 -0.00934 0.00958 0.00000
|
||
|
8 6PZ 0.17118 0.00000 0.00000 0.00000 0.15442
|
||
|
9 7PX 0.00000 -0.13826 0.95243 0.31796 0.00000
|
||
|
10 7PY 0.00000 0.51123 0.95156 1.12277 0.00000
|
||
|
11 7PZ -1.27764 0.00000 0.00000 0.00000 -1.78760
|
||
|
12 8PX 0.00000 -1.25297 -0.14401 1.76046 0.00000
|
||
|
13 8PY 0.00000 -0.07679 -0.40404 2.01974 0.00000
|
||
|
14 8PZ -2.67296 0.00000 0.00000 0.00000 -9.96356
|
||
|
15 9PX 0.00000 -0.13303 -0.88896 -0.38098 0.00000
|
||
|
16 9PY 0.00000 -0.13286 0.29401 0.23196 0.00000
|
||
|
17 9PZ -0.53982 0.00000 0.00000 0.00000 1.04977
|
||
|
18 10D 0 0.00000 0.01910 0.03503 -0.01359 0.00000
|
||
|
19 10D+1 -0.04829 0.00000 0.00000 0.00000 0.02474
|
||
|
20 10D-1 -0.04014 0.00000 0.00000 0.00000 0.00542
|
||
|
21 10D+2 0.00000 0.01873 -0.01661 0.04609 0.00000
|
||
|
22 10D-2 0.00000 -0.00544 0.01339 0.03970 0.00000
|
||
|
23 11D 0 0.00000 -0.16351 0.92353 1.45507 0.00000
|
||
|
24 11D+1 -0.83331 0.00000 0.00000 0.00000 -3.05049
|
||
|
25 11D-1 -0.56119 0.00000 0.00000 0.00000 -1.90209
|
||
|
26 11D+2 0.00000 0.35930 0.44440 -0.07659 0.00000
|
||
|
27 11D-2 0.00000 0.36150 0.75291 -0.68080 0.00000
|
||
|
28 12D 0 0.00000 -1.35971 0.74284 0.48378 0.00000
|
||
|
29 12D+1 2.73347 0.00000 0.00000 0.00000 -3.61922
|
||
|
30 12D-1 0.25358 0.00000 0.00000 0.00000 -3.30150
|
||
|
31 12D+2 0.00000 -1.92504 1.91010 -1.32323 0.00000
|
||
|
32 12D-2 0.00000 -2.05280 -0.36760 1.72149 0.00000
|
||
|
33 13F 0 0.00565 0.00000 0.00000 0.00000 -0.02174
|
||
|
34 13F+1 0.00000 -0.02067 0.04604 -0.01374 0.00000
|
||
|
35 13F-1 0.00000 0.00026 0.02149 -0.00287 0.00000
|
||
|
36 13F+2 -0.00062 0.00000 0.00000 0.00000 -0.00817
|
||
|
37 13F-2 -0.01694 0.00000 0.00000 0.00000 -0.09906
|
||
|
38 13F+3 0.00000 0.01907 -0.00840 -0.02275 0.00000
|
||
|
39 13F-3 0.00000 0.01764 -0.02284 -0.03717 0.00000
|
||
|
40 14F 0 -0.21378 0.00000 0.00000 0.00000 -0.07226
|
||
|
41 14F+1 0.00000 0.62224 0.23938 0.07027 0.00000
|
||
|
42 14F-1 0.00000 -0.05713 0.47344 0.02811 0.00000
|
||
|
43 14F+2 -0.36430 0.00000 0.00000 0.00000 -0.05785
|
||
|
44 14F-2 -0.48479 0.00000 0.00000 0.00000 -1.24967
|
||
|
45 14F+3 0.00000 -0.21549 0.08469 0.38181 0.00000
|
||
|
46 14F-3 0.00000 -0.35813 -0.03179 -0.16391 0.00000
|
||
|
47 2 O 1S 0.00000 -0.00047 0.01026 -0.06245 0.00000
|
||
|
48 2S 0.00000 0.03927 -0.06536 0.04523 0.00000
|
||
|
49 3S 0.00000 0.02313 -0.04722 -0.02764 0.00000
|
||
|
50 4S 0.00000 -1.12120 5.30666 3.85357 0.00000
|
||
|
51 5S 0.00000 0.96112 11.89717 5.40968 0.00000
|
||
|
52 6PX 0.00000 0.00809 -0.14024 -0.02810 0.00000
|
||
|
53 6PY 0.00000 0.04465 0.03021 -0.00275 0.00000
|
||
|
54 6PZ -0.02347 0.00000 0.00000 0.00000 0.11084
|
||
|
55 7PX 0.00000 -0.05702 0.14845 0.13486 0.00000
|
||
|
56 7PY 0.00000 0.09447 -0.05311 -0.13661 0.00000
|
||
|
57 7PZ -0.01859 0.00000 0.00000 0.00000 0.24520
|
||
|
58 8PX 0.00000 -1.11205 2.13501 3.22773 0.00000
|
||
|
59 8PY 0.00000 0.36302 0.12619 3.10959 0.00000
|
||
|
60 8PZ 0.73071 0.00000 0.00000 0.00000 -2.01189
|
||
|
61 9PX 0.00000 -0.25851 0.56894 0.57015 0.00000
|
||
|
62 9PY 0.00000 0.61094 1.79424 1.17736 0.00000
|
||
|
63 9PZ 0.76648 0.00000 0.00000 0.00000 -1.70432
|
||
|
64 10D 0 0.00000 -0.00493 -0.00200 0.01574 0.00000
|
||
|
65 10D+1 -0.01761 0.00000 0.00000 0.00000 0.01501
|
||
|
66 10D-1 0.00541 0.00000 0.00000 0.00000 0.00874
|
||
|
67 10D+2 0.00000 0.01374 0.00344 -0.00022 0.00000
|
||
|
68 10D-2 0.00000 0.00426 -0.00467 -0.00815 0.00000
|
||
|
69 11D 0 0.00000 0.07218 -0.09730 -0.18805 0.00000
|
||
|
70 11D+1 0.08643 0.00000 0.00000 0.00000 -0.06531
|
||
|
71 11D-1 -0.03615 0.00000 0.00000 0.00000 -0.10407
|
||
|
72 11D+2 0.00000 -0.09072 0.05121 0.06914 0.00000
|
||
|
73 11D-2 0.00000 0.02628 -0.07668 -0.06101 0.00000
|
||
|
74 12D 0 0.00000 -0.49185 -0.58743 -0.94695 0.00000
|
||
|
75 12D+1 -0.21123 0.00000 0.00000 0.00000 -0.33804
|
||
|
76 12D-1 -0.64946 0.00000 0.00000 0.00000 -0.00950
|
||
|
77 12D+2 0.00000 -0.67984 -0.54573 0.00789 0.00000
|
||
|
78 12D-2 0.00000 0.30986 -0.03551 -0.70653 0.00000
|
||
|
79 13F 0 -0.00057 0.00000 0.00000 0.00000 -0.00524
|
||
|
80 13F+1 0.00000 0.01757 -0.00046 -0.00585 0.00000
|
||
|
81 13F-1 0.00000 0.00074 0.00373 0.01018 0.00000
|
||
|
82 13F+2 -0.00771 0.00000 0.00000 0.00000 0.00272
|
||
|
83 13F-2 0.01141 0.00000 0.00000 0.00000 0.00099
|
||
|
84 13F+3 0.00000 0.00791 0.00896 -0.01298 0.00000
|
||
|
85 13F-3 0.00000 0.00595 0.00385 0.00826 0.00000
|
||
|
86 14F 0 -0.01185 0.00000 0.00000 0.00000 0.07645
|
||
|
87 14F+1 0.00000 -0.06269 -0.02815 -0.04849 0.00000
|
||
|
88 14F-1 0.00000 -0.01672 -0.02202 -0.11452 0.00000
|
||
|
89 14F+2 0.05399 0.00000 0.00000 0.00000 0.00303
|
||
|
90 14F-2 -0.08802 0.00000 0.00000 0.00000 0.01512
|
||
|
91 14F+3 0.00000 -0.10686 -0.05860 0.21142 0.00000
|
||
|
92 14F-3 0.00000 -0.02400 -0.12563 -0.20844 0.00000
|
||
|
93 3 H 1S 0.00000 0.02885 -0.02781 -0.00859 0.00000
|
||
|
94 2S 0.00000 -0.86147 -0.07600 1.29664 0.00000
|
||
|
95 3S 0.00000 -5.01778 -1.55324 5.57432 0.00000
|
||
|
96 4S 0.00000 -0.33879 -0.43437 0.04492 0.00000
|
||
|
97 5PX 0.00000 0.00789 -0.01638 0.01986 0.00000
|
||
|
98 5PY 0.00000 -0.01747 -0.01185 -0.00066 0.00000
|
||
|
99 5PZ 0.00170 0.00000 0.00000 0.00000 0.01826
|
||
|
100 6PX 0.00000 -0.28711 0.35696 0.17249 0.00000
|
||
|
101 6PY 0.00000 0.44616 0.17924 -0.37018 0.00000
|
||
|
102 6PZ -0.02712 0.00000 0.00000 0.00000 -0.61383
|
||
|
103 7PX 0.00000 -2.13565 1.32048 0.62302 0.00000
|
||
|
104 7PY 0.00000 -0.57329 1.93835 0.26911 0.00000
|
||
|
105 7PZ 1.41091 0.00000 0.00000 0.00000 -3.30093
|
||
|
106 8D 0 0.00000 -0.01360 -0.00714 -0.01479 0.00000
|
||
|
107 8D+1 0.00563 0.00000 0.00000 0.00000 -0.01568
|
||
|
108 8D-1 0.02572 0.00000 0.00000 0.00000 0.00646
|
||
|
109 8D+2 0.00000 -0.00501 0.00383 0.00049 0.00000
|
||
|
110 8D-2 0.00000 0.01152 0.00014 -0.01965 0.00000
|
||
|
111 9D 0 0.00000 0.95142 -0.26756 0.22680 0.00000
|
||
|
112 9D+1 -0.16891 0.00000 0.00000 0.00000 -1.32983
|
||
|
113 9D-1 -0.84706 0.00000 0.00000 0.00000 0.40844
|
||
|
114 9D+2 0.00000 0.29133 0.77361 -0.42869 0.00000
|
||
|
115 9D-2 0.00000 0.29754 0.21942 -0.32401 0.00000
|
||
|
116 4 H 1S 0.00000 0.01311 0.08392 -0.03335 0.00000
|
||
|
117 2S 0.00000 1.27685 -1.54486 -3.87956 0.00000
|
||
|
118 3S 0.00000 -2.89972 -8.81917 1.22749 0.00000
|
||
|
119 4S 0.00000 0.04235 0.06882 0.38557 0.00000
|
||
|
120 5PX 0.00000 -0.02136 -0.00319 0.05526 0.00000
|
||
|
121 5PY 0.00000 0.02092 0.00507 -0.00671 0.00000
|
||
|
122 5PZ -0.00015 0.00000 0.00000 0.00000 -0.01085
|
||
|
123 6PX 0.00000 -0.24989 1.28444 0.58881 0.00000
|
||
|
124 6PY 0.00000 0.19886 -0.24380 -0.55517 0.00000
|
||
|
125 6PZ -0.14079 0.00000 0.00000 0.00000 0.34493
|
||
|
126 7PX 0.00000 0.61842 3.21201 -0.21011 0.00000
|
||
|
127 7PY 0.00000 -0.90113 -1.36857 0.92009 0.00000
|
||
|
128 7PZ -1.64452 0.00000 0.00000 0.00000 1.14407
|
||
|
129 8D 0 0.00000 -0.02935 0.02210 0.02138 0.00000
|
||
|
130 8D+1 -0.00842 0.00000 0.00000 0.00000 -0.01266
|
||
|
131 8D-1 0.00494 0.00000 0.00000 0.00000 -0.00130
|
||
|
132 8D+2 0.00000 0.01078 -0.04910 -0.03080 0.00000
|
||
|
133 8D-2 0.00000 -0.01458 0.01188 0.02627 0.00000
|
||
|
134 9D 0 0.00000 0.58957 0.73739 -0.23104 0.00000
|
||
|
135 9D+1 1.04272 0.00000 0.00000 0.00000 -0.52966
|
||
|
136 9D-1 -0.28354 0.00000 0.00000 0.00000 0.20901
|
||
|
137 9D+2 0.00000 0.09789 -0.83747 0.17749 0.00000
|
||
|
138 9D-2 0.00000 -0.49177 0.56678 0.69253 0.00000
|
||
|
139 5 H 1S -0.06709 0.01077 0.03277 0.02022 -0.02521
|
||
|
140 2S 1.28839 -0.74194 -2.15961 -0.12828 5.25040
|
||
|
141 3S 4.30043 0.52929 -5.01193 -4.56167 20.00240
|
||
|
142 4S 0.92666 -0.01029 0.18192 0.04806 -0.38242
|
||
|
143 5PX 0.00063 -0.00635 -0.01136 -0.00915 -0.01367
|
||
|
144 5PY 0.00768 -0.01248 -0.00723 -0.01266 -0.03028
|
||
|
145 5PZ 0.01428 -0.00716 0.00518 -0.00376 -0.00509
|
||
|
146 6PX -0.28762 0.06646 0.51619 0.37697 -0.61687
|
||
|
147 6PY -0.40720 0.22272 0.46117 0.30801 -0.43292
|
||
|
148 6PZ -0.82020 0.14652 0.64950 0.07434 -1.89268
|
||
|
149 7PX -2.07246 0.68067 1.33975 1.51090 -1.51809
|
||
|
150 7PY -1.17575 -0.19827 2.06432 1.00243 -0.41065
|
||
|
151 7PZ -1.98123 0.66686 1.23583 1.29727 -5.55154
|
||
|
152 8D 0 0.02059 -0.00101 -0.01936 0.00612 0.04055
|
||
|
153 8D+1 0.02012 0.01624 -0.02679 -0.00509 0.03475
|
||
|
154 8D-1 0.01117 -0.00073 -0.01055 -0.00587 0.04244
|
||
|
155 8D+2 -0.00200 -0.00869 0.01311 -0.02000 -0.00456
|
||
|
156 8D-2 0.01173 -0.00536 -0.01129 -0.00634 0.02521
|
||
|
157 9D 0 0.40311 -0.18297 -0.16312 0.56778 0.98160
|
||
|
158 9D+1 0.33283 -0.61317 -0.22462 -0.63561 0.32332
|
||
|
159 9D-1 0.68230 -0.06180 -0.69790 -0.35556 0.15400
|
||
|
160 9D+2 0.09328 0.56060 -0.47582 0.31786 0.04876
|
||
|
161 9D-2 0.37752 0.22719 -0.22725 -0.36993 -0.40030
|
||
|
162 6 H 1S 0.06709 0.01077 0.03277 0.02022 0.02521
|
||
|
163 2S -1.28839 -0.74194 -2.15961 -0.12828 -5.25040
|
||
|
164 3S -4.30043 0.52929 -5.01193 -4.56167 -20.00240
|
||
|
165 4S -0.92666 -0.01029 0.18192 0.04806 0.38242
|
||
|
166 5PX -0.00063 -0.00635 -0.01136 -0.00915 0.01367
|
||
|
167 5PY -0.00768 -0.01248 -0.00723 -0.01266 0.03028
|
||
|
168 5PZ 0.01428 0.00716 -0.00518 0.00376 -0.00509
|
||
|
169 6PX 0.28762 0.06646 0.51619 0.37697 0.61687
|
||
|
170 6PY 0.40720 0.22272 0.46117 0.30801 0.43292
|
||
|
171 6PZ -0.82020 -0.14652 -0.64950 -0.07434 -1.89268
|
||
|
172 7PX 2.07246 0.68067 1.33975 1.51090 1.51809
|
||
|
173 7PY 1.17575 -0.19827 2.06432 1.00243 0.41065
|
||
|
174 7PZ -1.98123 -0.66686 -1.23583 -1.29727 -5.55154
|
||
|
175 8D 0 -0.02059 -0.00101 -0.01936 0.00612 -0.04055
|
||
|
176 8D+1 0.02012 -0.01624 0.02679 0.00509 0.03475
|
||
|
177 8D-1 0.01117 0.00073 0.01055 0.00587 0.04244
|
||
|
178 8D+2 0.00200 -0.00869 0.01311 -0.02000 0.00456
|
||
|
179 8D-2 -0.01173 -0.00536 -0.01129 -0.00634 -0.02521
|
||
|
180 9D 0 -0.40311 -0.18297 -0.16312 0.56778 -0.98160
|
||
|
181 9D+1 0.33283 0.61317 0.22462 0.63561 0.32332
|
||
|
182 9D-1 0.68230 0.06180 0.69790 0.35556 0.15400
|
||
|
183 9D+2 -0.09328 0.56060 -0.47582 0.31786 -0.04876
|
||
|
184 9D-2 -0.37752 0.22719 -0.22725 -0.36993 0.40030
|
||
|
66 67 68 69 70
|
||
|
V V V V V
|
||
|
Eigenvalues -- 1.07272 1.09404 1.11004 1.12285 1.13732
|
||
|
1 1 C 1S 0.03449 0.00656 -0.00490 0.00000 -0.00881
|
||
|
2 2S 0.07295 0.00846 -0.01005 0.00000 -0.04028
|
||
|
3 3S 0.04290 0.02644 -0.15453 0.00000 -0.12041
|
||
|
4 4S 13.29828 2.50208 9.22323 0.00000 3.74148
|
||
|
5 5S -1.03952 1.30177 -0.06377 0.00000 2.15317
|
||
|
6 6PX -0.02144 -0.17050 0.06527 0.00000 -0.12230
|
||
|
7 6PY -0.09903 0.00742 -0.06395 0.00000 -0.00244
|
||
|
8 6PZ 0.00000 0.00000 0.00000 0.00165 0.00000
|
||
|
9 7PX 0.33599 1.48924 -0.66100 0.00000 1.13906
|
||
|
10 7PY -0.04906 -0.39512 0.12705 0.00000 -0.40834
|
||
|
11 7PZ 0.00000 0.00000 0.00000 -0.29737 0.00000
|
||
|
12 8PX -1.21124 7.87914 1.08823 0.00000 5.38883
|
||
|
13 8PY 1.71011 1.03646 0.67190 0.00000 -1.04842
|
||
|
14 8PZ 0.00000 0.00000 0.00000 -2.99445 0.00000
|
||
|
15 9PX 0.47390 0.03339 -0.24490 0.00000 -1.01522
|
||
|
16 9PY 0.42510 -0.22428 -0.35170 0.00000 -0.10952
|
||
|
17 9PZ 0.00000 0.00000 0.00000 -0.25573 0.00000
|
||
|
18 10D 0 -0.00374 0.01053 -0.05830 0.00000 -0.02588
|
||
|
19 10D+1 0.00000 0.00000 0.00000 -0.01025 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 -0.00905 0.00000
|
||
|
21 10D+2 -0.04244 -0.02434 -0.03321 0.00000 0.00047
|
||
|
22 10D-2 0.00282 -0.05545 -0.01478 0.00000 0.06184
|
||
|
23 11D 0 0.59018 1.45414 1.21327 0.00000 1.35633
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.01255 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.07982 0.00000
|
||
|
26 11D+2 1.18421 -0.88975 1.61449 0.00000 -1.64602
|
||
|
27 11D-2 0.11929 1.70589 0.37939 0.00000 0.22144
|
||
|
28 12D 0 1.53524 1.18268 0.35429 0.00000 4.88249
|
||
|
29 12D+1 0.00000 0.00000 0.00000 -1.44069 0.00000
|
||
|
30 12D-1 0.00000 0.00000 0.00000 0.14145 0.00000
|
||
|
31 12D+2 3.02851 -1.53928 1.67734 0.00000 -2.58803
|
||
|
32 12D-2 -2.49693 5.77581 1.62994 0.00000 -1.98648
|
||
|
33 13F 0 0.00000 0.00000 0.00000 0.00078 0.00000
|
||
|
34 13F+1 0.03998 -0.01311 0.06106 0.00000 0.00776
|
||
|
35 13F-1 -0.01948 0.05784 0.00290 0.00000 0.07071
|
||
|
36 13F+2 0.00000 0.00000 0.00000 -0.00438 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 -0.01436 0.00000
|
||
|
38 13F+3 -0.01000 0.02238 -0.00609 0.00000 0.05064
|
||
|
39 13F-3 -0.03960 -0.06725 0.01313 0.00000 -0.00827
|
||
|
40 14F 0 0.00000 0.00000 0.00000 0.01477 0.00000
|
||
|
41 14F+1 0.37496 0.26849 0.94962 0.00000 -0.12389
|
||
|
42 14F-1 -0.19964 0.22216 0.27684 0.00000 0.57547
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.98795 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.17413 0.00000
|
||
|
45 14F+3 -0.02464 0.29749 -0.25441 0.00000 -0.14658
|
||
|
46 14F-3 0.17599 -0.32798 -0.69176 0.00000 -0.05524
|
||
|
47 2 O 1S -0.05017 -0.02080 0.03118 0.00000 0.03791
|
||
|
48 2S -0.01526 0.02913 -0.04838 0.00000 0.01608
|
||
|
49 3S -0.01441 -0.00572 -0.03326 0.00000 0.04282
|
||
|
50 4S -1.10054 0.30786 2.66667 0.00000 -4.45843
|
||
|
51 5S 6.57041 -5.41865 3.20847 0.00000 -5.91097
|
||
|
52 6PX 0.11671 -0.01655 -0.08677 0.00000 0.10953
|
||
|
53 6PY -0.13481 -0.00852 -0.00818 0.00000 0.04996
|
||
|
54 6PZ 0.00000 0.00000 0.00000 -0.00722 0.00000
|
||
|
55 7PX -0.04933 -0.05482 -0.07796 0.00000 0.02249
|
||
|
56 7PY 0.02644 0.04375 0.18240 0.00000 0.13120
|
||
|
57 7PZ 0.00000 0.00000 0.00000 -0.00859 0.00000
|
||
|
58 8PX 0.57347 3.08655 0.02165 0.00000 -3.97265
|
||
|
59 8PY 0.59273 -2.73439 1.46973 0.00000 -1.99569
|
||
|
60 8PZ 0.00000 0.00000 0.00000 2.53787 0.00000
|
||
|
61 9PX -0.36974 1.21857 0.62163 0.00000 0.06634
|
||
|
62 9PY 2.56278 -2.34049 0.33468 0.00000 -1.62187
|
||
|
63 9PZ 0.00000 0.00000 0.00000 0.29732 0.00000
|
||
|
64 10D 0 -0.00174 0.00777 0.01203 0.00000 -0.02122
|
||
|
65 10D+1 0.00000 0.00000 0.00000 -0.02328 0.00000
|
||
|
66 10D-1 0.00000 0.00000 0.00000 0.00720 0.00000
|
||
|
67 10D+2 0.00955 -0.00365 -0.00171 0.00000 -0.00192
|
||
|
68 10D-2 -0.00072 0.00708 -0.00253 0.00000 0.00168
|
||
|
69 11D 0 -0.01443 -0.04844 -0.11781 0.00000 0.16830
|
||
|
70 11D+1 0.00000 0.00000 0.00000 0.08756 0.00000
|
||
|
71 11D-1 0.00000 0.00000 0.00000 -0.01402 0.00000
|
||
|
72 11D+2 -0.17772 -0.02805 -0.04795 0.00000 -0.04146
|
||
|
73 11D-2 0.03956 0.03157 -0.02412 0.00000 0.02243
|
||
|
74 12D 0 -0.80678 -0.24337 0.57260 0.00000 0.38352
|
||
|
75 12D+1 0.00000 0.00000 0.00000 -0.06923 0.00000
|
||
|
76 12D-1 0.00000 0.00000 0.00000 1.33177 0.00000
|
||
|
77 12D+2 1.27173 1.00386 -1.59379 0.00000 -0.56163
|
||
|
78 12D-2 -0.42146 -0.46240 0.74481 0.00000 0.30023
|
||
|
79 13F 0 0.00000 0.00000 0.00000 0.00856 0.00000
|
||
|
80 13F+1 0.01129 0.00548 0.00306 0.00000 0.00325
|
||
|
81 13F-1 -0.00374 -0.00537 -0.00581 0.00000 -0.00259
|
||
|
82 13F+2 0.00000 0.00000 0.00000 0.00616 0.00000
|
||
|
83 13F-2 0.00000 0.00000 0.00000 -0.00437 0.00000
|
||
|
84 13F+3 -0.01212 0.00259 0.02122 0.00000 0.00379
|
||
|
85 13F-3 -0.00433 0.00445 -0.00206 0.00000 0.00151
|
||
|
86 14F 0 0.00000 0.00000 0.00000 -0.06278 0.00000
|
||
|
87 14F+1 -0.08254 -0.08766 -0.02393 0.00000 0.06792
|
||
|
88 14F-1 -0.00524 0.04674 0.03012 0.00000 0.01761
|
||
|
89 14F+2 0.00000 0.00000 0.00000 -0.06063 0.00000
|
||
|
90 14F-2 0.00000 0.00000 0.00000 0.02301 0.00000
|
||
|
91 14F+3 0.09426 -0.08689 -0.19432 0.00000 -0.07125
|
||
|
92 14F-3 -0.02136 -0.07413 -0.04808 0.00000 0.14616
|
||
|
93 3 H 1S -0.01666 -0.04541 0.04570 0.00000 -0.04943
|
||
|
94 2S -1.66219 3.71230 -2.13004 0.00000 2.76741
|
||
|
95 3S -9.43542 18.35587 -1.90497 0.00000 16.53744
|
||
|
96 4S 0.58349 0.41654 -0.32892 0.00000 -0.77441
|
||
|
97 5PX -0.00238 0.01196 -0.01575 0.00000 0.00784
|
||
|
98 5PY 0.00373 -0.02700 -0.03094 0.00000 0.00411
|
||
|
99 5PZ 0.00000 0.00000 0.00000 0.01272 0.00000
|
||
|
100 6PX -0.28981 1.83816 -0.56533 0.00000 1.23678
|
||
|
101 6PY 0.10359 0.08581 1.21364 0.00000 -0.63308
|
||
|
102 6PZ 0.00000 0.00000 0.00000 -0.35040 0.00000
|
||
|
103 7PX -1.84430 4.72848 -0.29608 0.00000 3.91188
|
||
|
104 7PY 0.92657 1.60718 2.17329 0.00000 -3.48626
|
||
|
105 7PZ 0.00000 0.00000 0.00000 -0.74140 0.00000
|
||
|
106 8D 0 0.01048 -0.03849 0.04319 0.00000 0.00231
|
||
|
107 8D+1 0.00000 0.00000 0.00000 -0.01489 0.00000
|
||
|
108 8D-1 0.00000 0.00000 0.00000 -0.03589 0.00000
|
||
|
109 8D+2 0.01135 0.06452 0.00246 0.00000 0.03212
|
||
|
110 8D-2 0.00306 -0.01823 0.03570 0.00000 -0.04459
|
||
|
111 9D 0 -0.32122 -0.02698 0.01062 0.00000 -1.29308
|
||
|
112 9D+1 0.00000 0.00000 0.00000 0.19337 0.00000
|
||
|
113 9D-1 0.00000 0.00000 0.00000 1.27188 0.00000
|
||
|
114 9D+2 0.08824 1.09933 -0.03232 0.00000 0.00383
|
||
|
115 9D-2 0.37531 0.25010 1.22097 0.00000 -0.38877
|
||
|
116 4 H 1S -0.07854 -0.07008 0.03237 0.00000 0.01180
|
||
|
117 2S -1.61054 -3.41435 1.66073 0.00000 3.53568
|
||
|
118 3S 2.25796 5.31876 -1.66140 0.00000 2.05114
|
||
|
119 4S 1.04026 -0.29251 -0.32580 0.00000 -0.11264
|
||
|
120 5PX 0.01752 0.01008 -0.00570 0.00000 -0.03641
|
||
|
121 5PY -0.00755 -0.03330 0.02244 0.00000 0.00119
|
||
|
122 5PZ 0.00000 0.00000 0.00000 0.00854 0.00000
|
||
|
123 6PX -0.74319 0.41909 0.52135 0.00000 -1.00533
|
||
|
124 6PY 0.02436 0.27696 -0.02671 0.00000 0.45683
|
||
|
125 6PZ 0.00000 0.00000 0.00000 -0.20476 0.00000
|
||
|
126 7PX -2.57448 -0.79594 0.80826 0.00000 0.47233
|
||
|
127 7PY 0.00920 3.63939 -0.00778 0.00000 0.95290
|
||
|
128 7PZ 0.00000 0.00000 0.00000 -0.57029 0.00000
|
||
|
129 8D 0 -0.01439 0.02121 0.00673 0.00000 -0.03774
|
||
|
130 8D+1 0.00000 0.00000 0.00000 -0.00706 0.00000
|
||
|
131 8D-1 0.00000 0.00000 0.00000 0.01409 0.00000
|
||
|
132 8D+2 0.02903 0.00238 -0.03808 0.00000 0.04399
|
||
|
133 8D-2 -0.00553 0.00180 -0.00176 0.00000 -0.02796
|
||
|
134 9D 0 -0.69959 -0.65447 0.57798 0.00000 0.26913
|
||
|
135 9D+1 0.00000 0.00000 0.00000 0.84903 0.00000
|
||
|
136 9D-1 0.00000 0.00000 0.00000 -0.67099 0.00000
|
||
|
137 9D+2 0.88492 -0.48798 0.13582 0.00000 -0.30933
|
||
|
138 9D-2 -0.78083 -1.07855 -0.07228 0.00000 -0.31047
|
||
|
139 5 H 1S 0.02083 0.00333 -0.01383 -0.00595 0.02232
|
||
|
140 2S -1.40294 -2.07506 -2.50761 0.39250 -1.84595
|
||
|
141 3S -4.07134 -9.57559 -3.51754 3.49888 -7.84850
|
||
|
142 4S -0.66778 -0.18376 0.26991 0.23402 0.22309
|
||
|
143 5PX 0.00246 0.00588 0.01507 0.01760 -0.02072
|
||
|
144 5PY -0.01438 0.01491 -0.00517 -0.02000 0.00069
|
||
|
145 5PZ 0.00251 -0.00129 0.01478 -0.00110 0.01993
|
||
|
146 6PX 0.08678 0.30781 0.21999 -0.46111 0.88192
|
||
|
147 6PY 0.51609 0.12761 0.56872 0.34946 0.30947
|
||
|
148 6PZ 0.27659 0.72483 0.31956 -0.02039 0.21862
|
||
|
149 7PX 0.15955 1.31210 -0.30894 0.03656 4.17212
|
||
|
150 7PY 3.10527 -0.39159 1.26827 -0.43565 1.73497
|
||
|
151 7PZ 0.32137 2.41283 0.43942 -0.62972 -0.51802
|
||
|
152 8D 0 0.00376 -0.01358 -0.00192 -0.00410 0.00167
|
||
|
153 8D+1 -0.00267 -0.01255 -0.01017 -0.00132 -0.01937
|
||
|
154 8D-1 -0.00594 -0.01888 -0.02458 0.00910 -0.01861
|
||
|
155 8D+2 0.01663 -0.00583 -0.00360 0.01756 -0.01331
|
||
|
156 8D-2 -0.01257 -0.00001 -0.01052 0.00154 -0.01185
|
||
|
157 9D 0 -0.11543 -0.20120 0.70871 0.18578 0.43475
|
||
|
158 9D+1 0.15730 -0.31162 0.17172 0.61605 -0.78016
|
||
|
159 9D-1 -0.73643 0.32026 -0.25914 -0.42276 0.13677
|
||
|
160 9D+2 0.02769 0.02105 0.58987 -0.23570 -0.12157
|
||
|
161 9D-2 -0.12255 -0.47220 -0.16432 0.07825 -0.45154
|
||
|
162 6 H 1S 0.02083 0.00333 -0.01383 0.00595 0.02232
|
||
|
163 2S -1.40294 -2.07506 -2.50761 -0.39250 -1.84595
|
||
|
164 3S -4.07134 -9.57559 -3.51754 -3.49888 -7.84850
|
||
|
165 4S -0.66778 -0.18376 0.26991 -0.23402 0.22309
|
||
|
166 5PX 0.00246 0.00588 0.01507 -0.01760 -0.02072
|
||
|
167 5PY -0.01438 0.01491 -0.00517 0.02000 0.00069
|
||
|
168 5PZ -0.00251 0.00129 -0.01478 -0.00110 -0.01993
|
||
|
169 6PX 0.08678 0.30781 0.21999 0.46111 0.88192
|
||
|
170 6PY 0.51609 0.12761 0.56872 -0.34946 0.30947
|
||
|
171 6PZ -0.27659 -0.72483 -0.31956 -0.02039 -0.21862
|
||
|
172 7PX 0.15955 1.31210 -0.30894 -0.03656 4.17212
|
||
|
173 7PY 3.10527 -0.39159 1.26827 0.43565 1.73497
|
||
|
174 7PZ -0.32137 -2.41283 -0.43942 -0.62972 0.51802
|
||
|
175 8D 0 0.00376 -0.01358 -0.00192 0.00410 0.00167
|
||
|
176 8D+1 0.00267 0.01255 0.01017 -0.00132 0.01937
|
||
|
177 8D-1 0.00594 0.01888 0.02458 0.00910 0.01861
|
||
|
178 8D+2 0.01663 -0.00583 -0.00360 -0.01756 -0.01331
|
||
|
179 8D-2 -0.01257 -0.00001 -0.01052 -0.00154 -0.01185
|
||
|
180 9D 0 -0.11543 -0.20120 0.70871 -0.18578 0.43475
|
||
|
181 9D+1 -0.15730 0.31162 -0.17172 0.61605 0.78016
|
||
|
182 9D-1 0.73643 -0.32026 0.25914 -0.42276 -0.13677
|
||
|
183 9D+2 0.02769 0.02105 0.58987 0.23570 -0.12157
|
||
|
184 9D-2 -0.12255 -0.47220 -0.16432 -0.07825 -0.45154
|
||
|
71 72 73 74 75
|
||
|
V V V V V
|
||
|
Eigenvalues -- 1.14461 1.17715 1.19902 1.20121 1.25164
|
||
|
1 1 C 1S 0.00000 0.00000 0.00000 0.01692 0.01621
|
||
|
2 2S 0.00000 0.00000 0.00000 -0.02479 0.01901
|
||
|
3 3S 0.00000 0.00000 0.00000 0.06670 0.11413
|
||
|
4 4S 0.00000 0.00000 0.00000 -3.33160 -3.53322
|
||
|
5 5S 0.00000 0.00000 0.00000 -0.58003 -0.53588
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.03269 -0.00427
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.03859 0.04690
|
||
|
8 6PZ 0.05313 0.02725 0.08056 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 -0.06914 -0.74136
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.69350 0.05254
|
||
|
11 7PZ -0.20409 0.15825 -1.36540 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 -3.01514 5.57883
|
||
|
13 8PY 0.00000 0.00000 0.00000 -2.62463 -2.78751
|
||
|
14 8PZ -0.42224 -2.47365 3.50521 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.50003 -0.53626
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.07104 -0.01431
|
||
|
17 9PZ 0.88505 0.71162 0.83803 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.07142 -0.03230
|
||
|
19 10D+1 0.02548 0.06482 -0.03792 0.00000 0.00000
|
||
|
20 10D-1 -0.04963 -0.01030 -0.04259 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.01990 0.05972
|
||
|
22 10D-2 0.00000 0.00000 0.00000 -0.02657 -0.01215
|
||
|
23 11D 0 0.00000 0.00000 0.00000 -1.51848 0.35036
|
||
|
24 11D+1 -0.69887 -1.46343 -0.10812 0.00000 0.00000
|
||
|
25 11D-1 0.09772 -0.27386 -0.46367 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 -0.16332 -1.57892
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.35066 0.01525
|
||
|
28 12D 0 0.00000 0.00000 0.00000 -0.47331 0.01511
|
||
|
29 12D+1 -4.66901 -1.63646 -1.77658 0.00000 0.00000
|
||
|
30 12D-1 3.59828 1.25765 0.10945 0.00000 0.00000
|
||
|
31 12D+2 0.00000 0.00000 0.00000 -0.37993 -0.06919
|
||
|
32 12D-2 0.00000 0.00000 0.00000 -0.32091 -2.79660
|
||
|
33 13F 0 -0.01081 -0.00191 -0.02459 0.00000 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.00000 -0.00657 -0.03357
|
||
|
35 13F-1 0.00000 0.00000 0.00000 -0.00095 -0.01734
|
||
|
36 13F+2 -0.01159 -0.00414 -0.01698 0.00000 0.00000
|
||
|
37 13F-2 -0.02047 -0.00827 -0.04595 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00331 0.01204
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00007 -0.02492
|
||
|
40 14F 0 0.29420 -0.55622 0.09986 0.00000 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 -0.65212 -0.52721
|
||
|
42 14F-1 0.00000 0.00000 0.00000 -0.19830 0.82037
|
||
|
43 14F+2 0.21439 0.06020 -0.12101 0.00000 0.00000
|
||
|
44 14F-2 -0.19247 -0.92125 0.41387 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 -0.29792 0.65653
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.48455 0.02606
|
||
|
47 2 O 1S 0.00000 0.00000 0.00000 -0.02090 -0.01493
|
||
|
48 2S 0.00000 0.00000 0.00000 -0.02439 -0.01732
|
||
|
49 3S 0.00000 0.00000 0.00000 -0.02304 0.00382
|
||
|
50 4S 0.00000 0.00000 0.00000 1.32686 -2.02951
|
||
|
51 5S 0.00000 0.00000 0.00000 0.88159 3.43059
|
||
|
52 6PX 0.00000 0.00000 0.00000 -0.05263 -0.02724
|
||
|
53 6PY 0.00000 0.00000 0.00000 0.04227 0.02267
|
||
|
54 6PZ -0.12348 -0.02549 -0.07290 0.00000 0.00000
|
||
|
55 7PX 0.00000 0.00000 0.00000 0.07288 -0.03273
|
||
|
56 7PY 0.00000 0.00000 0.00000 -0.15764 -0.09569
|
||
|
57 7PZ -0.32627 -0.09576 -0.16492 0.00000 0.00000
|
||
|
58 8PX 0.00000 0.00000 0.00000 2.66617 -0.36321
|
||
|
59 8PY 0.00000 0.00000 0.00000 -0.94382 -3.14297
|
||
|
60 8PZ 1.30470 0.62558 -0.93669 0.00000 0.00000
|
||
|
61 9PX 0.00000 0.00000 0.00000 -0.10158 1.10933
|
||
|
62 9PY 0.00000 0.00000 0.00000 -0.10697 -0.33170
|
||
|
63 9PZ -0.34967 -0.30292 -0.99984 0.00000 0.00000
|
||
|
64 10D 0 0.00000 0.00000 0.00000 -0.00151 -0.00459
|
||
|
65 10D+1 -0.00053 -0.01178 0.00677 0.00000 0.00000
|
||
|
66 10D-1 -0.01355 -0.00342 0.00395 0.00000 0.00000
|
||
|
67 10D+2 0.00000 0.00000 0.00000 -0.01064 0.00161
|
||
|
68 10D-2 0.00000 0.00000 0.00000 0.00658 0.00791
|
||
|
69 11D 0 0.00000 0.00000 0.00000 -0.03307 0.04502
|
||
|
70 11D+1 0.02133 0.07111 -0.00769 0.00000 0.00000
|
||
|
71 11D-1 0.12677 0.00991 0.04092 0.00000 0.00000
|
||
|
72 11D+2 0.00000 0.00000 0.00000 0.18834 0.02935
|
||
|
73 11D-2 0.00000 0.00000 0.00000 -0.11643 0.00248
|
||
|
74 12D 0 0.00000 0.00000 0.00000 -0.96790 0.11745
|
||
|
75 12D+1 0.10799 -0.58838 0.32451 0.00000 0.00000
|
||
|
76 12D-1 -0.14986 -0.71846 -0.59721 0.00000 0.00000
|
||
|
77 12D+2 0.00000 0.00000 0.00000 0.09503 -0.32264
|
||
|
78 12D-2 0.00000 0.00000 0.00000 0.06506 -0.38486
|
||
|
79 13F 0 -0.00058 -0.00413 -0.00438 0.00000 0.00000
|
||
|
80 13F+1 0.00000 0.00000 0.00000 -0.00189 -0.00395
|
||
|
81 13F-1 0.00000 0.00000 0.00000 0.00562 -0.00982
|
||
|
82 13F+2 -0.00661 0.00442 0.00017 0.00000 0.00000
|
||
|
83 13F-2 -0.00015 0.01566 0.00137 0.00000 0.00000
|
||
|
84 13F+3 0.00000 0.00000 0.00000 0.01398 0.01449
|
||
|
85 13F-3 0.00000 0.00000 0.00000 0.00033 0.00216
|
||
|
86 14F 0 -0.03304 0.01958 0.01626 0.00000 0.00000
|
||
|
87 14F+1 0.00000 0.00000 0.00000 -0.06564 0.02257
|
||
|
88 14F-1 0.00000 0.00000 0.00000 0.00406 0.07728
|
||
|
89 14F+2 0.02147 -0.01277 0.01654 0.00000 0.00000
|
||
|
90 14F-2 0.00442 -0.08654 0.01322 0.00000 0.00000
|
||
|
91 14F+3 0.00000 0.00000 0.00000 -0.04606 -0.12716
|
||
|
92 14F-3 0.00000 0.00000 0.00000 -0.11012 -0.02165
|
||
|
93 3 H 1S 0.00000 0.00000 0.00000 -0.00219 0.07134
|
||
|
94 2S 0.00000 0.00000 0.00000 -0.45485 2.55634
|
||
|
95 3S 0.00000 0.00000 0.00000 -4.63830 8.53299
|
||
|
96 4S 0.00000 0.00000 0.00000 0.43248 -0.42908
|
||
|
97 5PX 0.00000 0.00000 0.00000 -0.00286 0.01552
|
||
|
98 5PY 0.00000 0.00000 0.00000 -0.01755 -0.00122
|
||
|
99 5PZ 0.02223 0.03228 0.01712 0.00000 0.00000
|
||
|
100 6PX 0.00000 0.00000 0.00000 -0.19299 0.55878
|
||
|
101 6PY 0.00000 0.00000 0.00000 0.38531 -0.48419
|
||
|
102 6PZ -0.50528 -0.99623 -0.09751 0.00000 0.00000
|
||
|
103 7PX 0.00000 0.00000 0.00000 -1.63451 1.97652
|
||
|
104 7PY 0.00000 0.00000 0.00000 0.44085 -2.21069
|
||
|
105 7PZ -3.90560 -2.15148 -1.39778 0.00000 0.00000
|
||
|
106 8D 0 0.00000 0.00000 0.00000 0.05327 -0.01446
|
||
|
107 8D+1 -0.01152 -0.02261 -0.00046 0.00000 0.00000
|
||
|
108 8D-1 0.01755 -0.00908 -0.03768 0.00000 0.00000
|
||
|
109 8D+2 0.00000 0.00000 0.00000 0.01834 0.01905
|
||
|
110 8D-2 0.00000 0.00000 0.00000 -0.01596 -0.03492
|
||
|
111 9D 0 0.00000 0.00000 0.00000 -1.09181 0.44188
|
||
|
112 9D+1 -0.51690 -1.24799 0.33770 0.00000 0.00000
|
||
|
113 9D-1 -0.26913 0.34600 0.87164 0.00000 0.00000
|
||
|
114 9D+2 0.00000 0.00000 0.00000 -0.44062 -1.03578
|
||
|
115 9D-2 0.00000 0.00000 0.00000 0.60250 0.42856
|
||
|
116 4 H 1S 0.00000 0.00000 0.00000 0.00634 -0.01551
|
||
|
117 2S 0.00000 0.00000 0.00000 -2.83941 0.25598
|
||
|
118 3S 0.00000 0.00000 0.00000 -2.91044 -6.53196
|
||
|
119 4S 0.00000 0.00000 0.00000 -0.10348 -0.19170
|
||
|
120 5PX 0.00000 0.00000 0.00000 0.04071 -0.00099
|
||
|
121 5PY 0.00000 0.00000 0.00000 0.00601 -0.00676
|
||
|
122 5PZ -0.00654 0.00241 0.00889 0.00000 0.00000
|
||
|
123 6PX 0.00000 0.00000 0.00000 0.95129 0.20356
|
||
|
124 6PY 0.00000 0.00000 0.00000 -0.36996 0.40812
|
||
|
125 6PZ -0.04940 -0.13199 -0.17637 0.00000 0.00000
|
||
|
126 7PX 0.00000 0.00000 0.00000 0.69174 0.73679
|
||
|
127 7PY 0.00000 0.00000 0.00000 -0.66783 -0.25925
|
||
|
128 7PZ 0.45672 0.17121 1.10370 0.00000 0.00000
|
||
|
129 8D 0 0.00000 0.00000 0.00000 0.03851 0.00700
|
||
|
130 8D+1 0.01782 0.00196 0.01217 0.00000 0.00000
|
||
|
131 8D-1 0.00557 -0.01537 -0.03157 0.00000 0.00000
|
||
|
132 8D+2 0.00000 0.00000 0.00000 -0.05467 -0.01445
|
||
|
133 8D-2 0.00000 0.00000 0.00000 0.02594 0.01681
|
||
|
134 9D 0 0.00000 0.00000 0.00000 0.15640 -0.02323
|
||
|
135 9D+1 -0.21206 0.49936 -0.32720 0.00000 0.00000
|
||
|
136 9D-1 -0.11499 0.40201 0.82801 0.00000 0.00000
|
||
|
137 9D+2 0.00000 0.00000 0.00000 0.25882 -0.23327
|
||
|
138 9D-2 0.00000 0.00000 0.00000 0.10111 -1.23963
|
||
|
139 5 H 1S -0.02422 0.02778 -0.06980 0.01345 -0.03503
|
||
|
140 2S 0.38034 1.65748 0.65992 1.56039 0.36280
|
||
|
141 3S 5.13098 5.34570 -1.31464 4.79336 -1.44578
|
||
|
142 4S -0.56315 -0.55835 -0.42285 -0.14745 0.31778
|
||
|
143 5PX -0.01336 -0.00945 -0.01311 0.00806 -0.00129
|
||
|
144 5PY 0.00926 0.01186 0.01777 0.00565 0.00254
|
||
|
145 5PZ 0.00738 -0.00765 0.00317 -0.01685 -0.00833
|
||
|
146 6PX 0.21182 -0.02328 -0.07299 -0.46728 0.13981
|
||
|
147 6PY -0.24331 -0.47231 -0.49681 -0.60097 -0.30035
|
||
|
148 6PZ -0.40769 -0.38575 -0.46563 0.06445 -0.20719
|
||
|
149 7PX 1.47111 0.33346 0.62286 -1.08637 1.08961
|
||
|
150 7PY -3.03043 -1.37295 -0.48394 -0.97341 0.63031
|
||
|
151 7PZ -1.49477 -1.48470 -0.19533 -0.43509 -0.10896
|
||
|
152 8D 0 0.01592 0.00140 0.01030 -0.00908 0.00783
|
||
|
153 8D+1 -0.02071 0.01996 0.02061 0.01901 0.00623
|
||
|
154 8D-1 0.01738 0.01913 -0.00205 0.01357 0.02792
|
||
|
155 8D+2 0.02148 -0.00820 -0.01106 -0.01887 0.01317
|
||
|
156 8D-2 0.01467 -0.02471 0.00356 -0.00235 -0.01692
|
||
|
157 9D 0 0.02181 0.27549 0.25248 -1.19583 0.52119
|
||
|
158 9D+1 0.51877 -0.84034 0.54874 -0.06834 -0.30368
|
||
|
159 9D-1 0.11765 -0.26573 1.15894 0.31019 0.10212
|
||
|
160 9D+2 -0.97725 -0.36804 0.09596 0.14950 -1.29681
|
||
|
161 9D-2 -0.30231 0.71337 0.35441 0.48293 0.65937
|
||
|
162 6 H 1S 0.02422 -0.02778 0.06980 0.01345 -0.03503
|
||
|
163 2S -0.38034 -1.65748 -0.65992 1.56039 0.36280
|
||
|
164 3S -5.13098 -5.34570 1.31464 4.79336 -1.44578
|
||
|
165 4S 0.56315 0.55835 0.42285 -0.14745 0.31778
|
||
|
166 5PX 0.01336 0.00945 0.01311 0.00806 -0.00129
|
||
|
167 5PY -0.00926 -0.01186 -0.01777 0.00565 0.00254
|
||
|
168 5PZ 0.00738 -0.00765 0.00317 0.01685 0.00833
|
||
|
169 6PX -0.21182 0.02328 0.07299 -0.46728 0.13981
|
||
|
170 6PY 0.24331 0.47231 0.49681 -0.60097 -0.30035
|
||
|
171 6PZ -0.40769 -0.38575 -0.46563 -0.06445 0.20719
|
||
|
172 7PX -1.47111 -0.33346 -0.62286 -1.08637 1.08961
|
||
|
173 7PY 3.03043 1.37295 0.48394 -0.97341 0.63031
|
||
|
174 7PZ -1.49477 -1.48470 -0.19533 0.43509 0.10896
|
||
|
175 8D 0 -0.01592 -0.00140 -0.01030 -0.00908 0.00783
|
||
|
176 8D+1 -0.02071 0.01996 0.02061 -0.01901 -0.00623
|
||
|
177 8D-1 0.01738 0.01913 -0.00205 -0.01357 -0.02792
|
||
|
178 8D+2 -0.02148 0.00820 0.01106 -0.01887 0.01317
|
||
|
179 8D-2 -0.01467 0.02471 -0.00356 -0.00235 -0.01692
|
||
|
180 9D 0 -0.02181 -0.27549 -0.25248 -1.19583 0.52119
|
||
|
181 9D+1 0.51877 -0.84034 0.54874 0.06834 0.30368
|
||
|
182 9D-1 0.11765 -0.26573 1.15894 -0.31019 -0.10212
|
||
|
183 9D+2 0.97725 0.36804 -0.09596 0.14950 -1.29681
|
||
|
184 9D-2 0.30231 -0.71337 -0.35441 0.48293 0.65937
|
||
|
76 77 78 79 80
|
||
|
V V V V V
|
||
|
Eigenvalues -- 1.29570 1.31546 1.37120 1.40872 1.43636
|
||
|
1 1 C 1S 0.00000 -0.02710 -0.04396 -0.01371 0.00000
|
||
|
2 2S 0.00000 -0.08527 -0.12220 -0.28167 0.00000
|
||
|
3 3S 0.00000 -0.26332 -0.51277 -0.53233 0.00000
|
||
|
4 4S 0.00000 10.94836 29.99804 11.37427 0.00000
|
||
|
5 5S 0.00000 1.34096 4.58686 2.66663 0.00000
|
||
|
6 6PX 0.00000 -0.02139 0.00155 -0.03832 0.00000
|
||
|
7 6PY 0.00000 0.01504 -0.00911 0.11733 0.00000
|
||
|
8 6PZ -0.00633 0.00000 0.00000 0.00000 -0.02448
|
||
|
9 7PX 0.00000 -0.39738 0.20734 -0.23832 0.00000
|
||
|
10 7PY 0.00000 -0.55088 -1.37059 2.13632 0.00000
|
||
|
11 7PZ 0.42075 0.00000 0.00000 0.00000 0.74288
|
||
|
12 8PX 0.00000 0.00354 -1.85156 -3.06152 0.00000
|
||
|
13 8PY 0.00000 3.86054 -8.83554 3.64750 0.00000
|
||
|
14 8PZ -2.70423 0.00000 0.00000 0.00000 -10.53759
|
||
|
15 9PX 0.00000 0.10381 0.22355 -0.36203 0.00000
|
||
|
16 9PY 0.00000 0.21486 -0.98053 0.64376 0.00000
|
||
|
17 9PZ 0.20973 0.00000 0.00000 0.00000 -0.63910
|
||
|
18 10D 0 0.00000 -0.01209 -0.01972 0.02468 0.00000
|
||
|
19 10D+1 0.05559 0.00000 0.00000 0.00000 -0.00011
|
||
|
20 10D-1 -0.04016 0.00000 0.00000 0.00000 -0.01707
|
||
|
21 10D+2 0.00000 -0.04205 -0.01864 0.05292 0.00000
|
||
|
22 10D-2 0.00000 -0.02236 -0.00786 0.01444 0.00000
|
||
|
23 11D 0 0.00000 -0.09538 -0.21255 0.57241 0.00000
|
||
|
24 11D+1 -0.81938 0.00000 0.00000 0.00000 0.61850
|
||
|
25 11D-1 0.69573 0.00000 0.00000 0.00000 2.12638
|
||
|
26 11D+2 0.00000 1.25791 -1.28302 0.81893 0.00000
|
||
|
27 11D-2 0.00000 -0.60658 0.37410 0.24275 0.00000
|
||
|
28 12D 0 0.00000 1.44314 -1.31265 -1.14002 0.00000
|
||
|
29 12D+1 1.16267 0.00000 0.00000 0.00000 -3.26160
|
||
|
30 12D-1 -1.20352 0.00000 0.00000 0.00000 2.61297
|
||
|
31 12D+2 0.00000 0.00928 -0.48808 1.04496 0.00000
|
||
|
32 12D-2 0.00000 -3.31758 -3.90874 0.56980 0.00000
|
||
|
33 13F 0 -0.00487 0.00000 0.00000 0.00000 0.01012
|
||
|
34 13F+1 0.00000 0.03183 0.05388 0.19846 0.00000
|
||
|
35 13F-1 0.00000 0.01444 0.09597 0.12908 0.00000
|
||
|
36 13F+2 0.00223 0.00000 0.00000 0.00000 0.01698
|
||
|
37 13F-2 -0.00517 0.00000 0.00000 0.00000 0.02465
|
||
|
38 13F+3 0.00000 -0.06010 -0.03231 -0.06371 0.00000
|
||
|
39 13F-3 0.00000 0.04516 0.08640 0.10576 0.00000
|
||
|
40 14F 0 0.20018 0.00000 0.00000 0.00000 1.15916
|
||
|
41 14F+1 0.00000 0.86482 0.81689 -0.10641 0.00000
|
||
|
42 14F-1 0.00000 -0.34833 0.41038 -0.34548 0.00000
|
||
|
43 14F+2 -0.11759 0.00000 0.00000 0.00000 1.12689
|
||
|
44 14F-2 0.19703 0.00000 0.00000 0.00000 0.46526
|
||
|
45 14F+3 0.00000 -0.37675 0.09791 0.35505 0.00000
|
||
|
46 14F-3 0.00000 -0.31839 0.62204 -0.34604 0.00000
|
||
|
47 2 O 1S 0.00000 0.02221 0.01660 -0.01146 0.00000
|
||
|
48 2S 0.00000 0.01954 0.05777 0.05650 0.00000
|
||
|
49 3S 0.00000 0.00500 0.00988 0.01559 0.00000
|
||
|
50 4S 0.00000 1.51549 -3.83347 0.69088 0.00000
|
||
|
51 5S 0.00000 2.46502 4.34037 2.01826 0.00000
|
||
|
52 6PX 0.00000 0.01725 0.01772 -0.00038 0.00000
|
||
|
53 6PY 0.00000 -0.05290 0.04969 -0.04976 0.00000
|
||
|
54 6PZ -0.04813 0.00000 0.00000 0.00000 -0.11385
|
||
|
55 7PX 0.00000 0.05017 0.16254 -0.09381 0.00000
|
||
|
56 7PY 0.00000 0.13254 0.15876 -0.14508 0.00000
|
||
|
57 7PZ -0.18564 0.00000 0.00000 0.00000 -0.55544
|
||
|
58 8PX 0.00000 -1.08166 7.68988 1.72839 0.00000
|
||
|
59 8PY 0.00000 -0.88842 -9.91589 -0.40163 0.00000
|
||
|
60 8PZ 1.44712 0.00000 0.00000 0.00000 5.37201
|
||
|
61 9PX 0.00000 -0.44692 1.25821 0.46215 0.00000
|
||
|
62 9PY 0.00000 0.42973 0.41222 0.64452 0.00000
|
||
|
63 9PZ 0.19814 0.00000 0.00000 0.00000 0.87850
|
||
|
64 10D 0 0.00000 -0.00641 -0.01266 0.00335 0.00000
|
||
|
65 10D+1 -0.01715 0.00000 0.00000 0.00000 0.00360
|
||
|
66 10D-1 0.00796 0.00000 0.00000 0.00000 -0.02566
|
||
|
67 10D+2 0.00000 0.00986 -0.05695 0.00657 0.00000
|
||
|
68 10D-2 0.00000 0.01745 -0.00068 0.00489 0.00000
|
||
|
69 11D 0 0.00000 0.02713 0.03100 0.03358 0.00000
|
||
|
70 11D+1 0.04605 0.00000 0.00000 0.00000 0.00149
|
||
|
71 11D-1 -0.01813 0.00000 0.00000 0.00000 0.03480
|
||
|
72 11D+2 0.00000 -0.09330 0.40322 0.03907 0.00000
|
||
|
73 11D-2 0.00000 0.02290 -0.06101 -0.04978 0.00000
|
||
|
74 12D 0 0.00000 -0.03670 -1.34967 -1.07738 0.00000
|
||
|
75 12D+1 0.03082 0.00000 0.00000 0.00000 0.29308
|
||
|
76 12D-1 1.60707 0.00000 0.00000 0.00000 2.78116
|
||
|
77 12D+2 0.00000 1.55752 4.18843 -1.03894 0.00000
|
||
|
78 12D-2 0.00000 -0.87524 -1.57416 -0.22042 0.00000
|
||
|
79 13F 0 0.01118 0.00000 0.00000 0.00000 0.02188
|
||
|
80 13F+1 0.00000 0.00315 0.01700 0.01395 0.00000
|
||
|
81 13F-1 0.00000 -0.00700 -0.00383 0.01021 0.00000
|
||
|
82 13F+2 -0.00169 0.00000 0.00000 0.00000 0.03359
|
||
|
83 13F-2 -0.02123 0.00000 0.00000 0.00000 0.00126
|
||
|
84 13F+3 0.00000 -0.02351 -0.00795 0.01753 0.00000
|
||
|
85 13F-3 0.00000 0.01253 -0.00215 0.02570 0.00000
|
||
|
86 14F 0 -0.09250 0.00000 0.00000 0.00000 -0.20916
|
||
|
87 14F+1 0.00000 -0.00300 -0.24272 -0.10587 0.00000
|
||
|
88 14F-1 0.00000 0.07157 0.18029 0.00675 0.00000
|
||
|
89 14F+2 -0.00876 0.00000 0.00000 0.00000 -0.25702
|
||
|
90 14F-2 0.12832 0.00000 0.00000 0.00000 -0.03278
|
||
|
91 14F+3 0.00000 0.16321 0.17703 -0.16251 0.00000
|
||
|
92 14F-3 0.00000 -0.00923 0.03799 -0.16093 0.00000
|
||
|
93 3 H 1S 0.00000 -0.00993 -0.02557 -0.03161 0.00000
|
||
|
94 2S 0.00000 -3.46847 -2.56078 -3.00827 0.00000
|
||
|
95 3S 0.00000 -3.46907 -12.52977 -8.27471 0.00000
|
||
|
96 4S 0.00000 -0.07927 -0.00360 -0.42181 0.00000
|
||
|
97 5PX 0.00000 -0.02914 -0.00699 -0.03014 0.00000
|
||
|
98 5PY 0.00000 0.00838 0.00269 0.02481 0.00000
|
||
|
99 5PZ 0.00328 0.00000 0.00000 0.00000 -0.02183
|
||
|
100 6PX 0.00000 -0.78992 -0.47645 -1.26913 0.00000
|
||
|
101 6PY 0.00000 0.51519 0.10218 0.22280 0.00000
|
||
|
102 6PZ -0.21461 0.00000 0.00000 0.00000 0.44021
|
||
|
103 7PX 0.00000 -0.53524 -2.71461 -0.96978 0.00000
|
||
|
104 7PY 0.00000 -1.09060 -0.03875 0.10020 0.00000
|
||
|
105 7PZ 0.15079 0.00000 0.00000 0.00000 -2.08130
|
||
|
106 8D 0 0.00000 0.03243 0.01136 0.06505 0.00000
|
||
|
107 8D+1 -0.00032 0.00000 0.00000 0.00000 0.01764
|
||
|
108 8D-1 -0.01057 0.00000 0.00000 0.00000 0.00332
|
||
|
109 8D+2 0.00000 -0.03681 -0.03185 -0.07573 0.00000
|
||
|
110 8D-2 0.00000 0.02089 0.01606 0.07664 0.00000
|
||
|
111 9D 0 0.00000 -0.07506 0.20853 -0.23560 0.00000
|
||
|
112 9D+1 -0.97150 0.00000 0.00000 0.00000 -0.32150
|
||
|
113 9D-1 0.44967 0.00000 0.00000 0.00000 -0.11182
|
||
|
114 9D+2 0.00000 0.81659 0.49623 0.20878 0.00000
|
||
|
115 9D-2 0.00000 0.49313 -0.38526 -0.81886 0.00000
|
||
|
116 4 H 1S 0.00000 -0.02801 -0.09567 -0.04966 0.00000
|
||
|
117 2S 0.00000 -1.48627 -8.89756 -1.18664 0.00000
|
||
|
118 3S 0.00000 0.10553 -15.09288 -0.14535 0.00000
|
||
|
119 4S 0.00000 0.19473 -0.86481 0.52143 0.00000
|
||
|
120 5PX 0.00000 -0.00287 0.06057 -0.00328 0.00000
|
||
|
121 5PY 0.00000 -0.00246 -0.03389 -0.01452 0.00000
|
||
|
122 5PZ -0.00084 0.00000 0.00000 0.00000 0.00554
|
||
|
123 6PX 0.00000 -0.26965 1.19978 0.44054 0.00000
|
||
|
124 6PY 0.00000 0.18253 -0.75120 0.81958 0.00000
|
||
|
125 6PZ -0.17994 0.00000 0.00000 0.00000 0.08403
|
||
|
126 7PX 0.00000 -0.05730 1.60880 -0.60468 0.00000
|
||
|
127 7PY 0.00000 0.71073 -3.71233 0.60868 0.00000
|
||
|
128 7PZ -1.09237 0.00000 0.00000 0.00000 0.39779
|
||
|
129 8D 0 0.00000 -0.01742 0.02663 -0.01120 0.00000
|
||
|
130 8D+1 0.01809 0.00000 0.00000 0.00000 0.01767
|
||
|
131 8D-1 0.02644 0.00000 0.00000 0.00000 -0.02030
|
||
|
132 8D+2 0.00000 0.04225 -0.04017 -0.02826 0.00000
|
||
|
133 8D-2 0.00000 -0.01766 0.05473 -0.01174 0.00000
|
||
|
134 9D 0 0.00000 -0.34721 -0.24357 0.40801 0.00000
|
||
|
135 9D+1 -0.06794 0.00000 0.00000 0.00000 -0.23956
|
||
|
136 9D-1 -1.35412 0.00000 0.00000 0.00000 0.34278
|
||
|
137 9D+2 0.00000 -0.81997 1.32473 0.18580 0.00000
|
||
|
138 9D-2 0.00000 0.06281 -0.35958 -1.11637 0.00000
|
||
|
139 5 H 1S 0.01282 -0.03056 -0.02944 -0.01661 0.06139
|
||
|
140 2S -0.04561 -1.29017 -3.58610 -2.51723 -1.03097
|
||
|
141 3S 3.54909 -4.14597 0.34638 -1.77884 12.28665
|
||
|
142 4S -0.15476 -0.20878 -0.06469 -0.32831 0.39789
|
||
|
143 5PX -0.00578 0.00680 0.01234 0.01193 0.02687
|
||
|
144 5PY 0.00501 0.01073 -0.01179 0.02169 -0.00083
|
||
|
145 5PZ 0.00153 0.00179 0.01713 0.03243 0.03098
|
||
|
146 6PX 0.29335 -0.07921 0.34097 0.64183 -0.05603
|
||
|
147 6PY -0.29331 0.27377 0.68703 0.47521 0.52942
|
||
|
148 6PZ -0.03171 0.28738 0.57661 1.00105 0.15938
|
||
|
149 7PX -0.37308 0.83900 -0.20276 -0.52418 -0.26550
|
||
|
150 7PY -0.26043 1.38447 1.20718 -0.40691 -2.13944
|
||
|
151 7PZ -0.96118 -0.17191 -0.92475 0.30856 -2.67309
|
||
|
152 8D 0 0.00058 -0.01646 -0.02935 -0.05689 -0.02117
|
||
|
153 8D+1 0.01129 -0.00113 -0.03570 -0.07402 0.00073
|
||
|
154 8D-1 -0.01774 -0.01887 -0.02407 -0.07277 0.00346
|
||
|
155 8D+2 -0.03592 -0.00079 -0.00181 -0.00595 -0.02685
|
||
|
156 8D-2 0.02017 -0.04694 -0.02220 -0.02961 -0.00733
|
||
|
157 9D 0 -0.08521 0.43067 0.39718 0.25796 0.22940
|
||
|
158 9D+1 -0.83410 0.12835 0.25996 0.23200 0.06229
|
||
|
159 9D-1 0.78533 0.00585 0.16304 0.36343 -0.39834
|
||
|
160 9D+2 0.09537 0.66437 -0.01639 -0.06380 0.15004
|
||
|
161 9D-2 -0.59571 1.09680 0.31849 -0.01439 -0.22729
|
||
|
162 6 H 1S -0.01282 -0.03056 -0.02944 -0.01661 -0.06139
|
||
|
163 2S 0.04561 -1.29017 -3.58610 -2.51723 1.03097
|
||
|
164 3S -3.54909 -4.14597 0.34638 -1.77884 -12.28665
|
||
|
165 4S 0.15476 -0.20878 -0.06469 -0.32831 -0.39789
|
||
|
166 5PX 0.00578 0.00680 0.01234 0.01193 -0.02687
|
||
|
167 5PY -0.00501 0.01073 -0.01179 0.02169 0.00083
|
||
|
168 5PZ 0.00153 -0.00179 -0.01713 -0.03243 0.03098
|
||
|
169 6PX -0.29335 -0.07921 0.34097 0.64183 0.05603
|
||
|
170 6PY 0.29331 0.27377 0.68703 0.47521 -0.52942
|
||
|
171 6PZ -0.03171 -0.28738 -0.57661 -1.00105 0.15938
|
||
|
172 7PX 0.37308 0.83900 -0.20276 -0.52418 0.26550
|
||
|
173 7PY 0.26043 1.38447 1.20718 -0.40691 2.13944
|
||
|
174 7PZ -0.96118 0.17191 0.92475 -0.30856 -2.67309
|
||
|
175 8D 0 -0.00058 -0.01646 -0.02935 -0.05689 0.02117
|
||
|
176 8D+1 0.01129 0.00113 0.03570 0.07402 0.00073
|
||
|
177 8D-1 -0.01774 0.01887 0.02407 0.07277 0.00346
|
||
|
178 8D+2 0.03592 -0.00079 -0.00181 -0.00595 0.02685
|
||
|
179 8D-2 -0.02017 -0.04694 -0.02220 -0.02961 0.00733
|
||
|
180 9D 0 0.08521 0.43067 0.39718 0.25796 -0.22940
|
||
|
181 9D+1 -0.83410 -0.12835 -0.25996 -0.23200 0.06229
|
||
|
182 9D-1 0.78533 -0.00585 -0.16304 -0.36343 -0.39834
|
||
|
183 9D+2 -0.09537 0.66437 -0.01639 -0.06380 -0.15004
|
||
|
184 9D-2 0.59571 1.09680 0.31849 -0.01439 0.22729
|
||
|
81 82 83 84 85
|
||
|
V V V V V
|
||
|
Eigenvalues -- 1.53068 1.55403 1.55804 1.59447 1.59981
|
||
|
1 1 C 1S 0.00710 0.00000 -0.02396 0.00868 0.00000
|
||
|
2 2S -0.05762 0.00000 -0.04334 -0.00324 0.00000
|
||
|
3 3S -0.10901 0.00000 -0.18141 0.08497 0.00000
|
||
|
4 4S -2.98721 0.00000 7.13112 -6.76017 0.00000
|
||
|
5 5S 1.19293 0.00000 1.06631 -2.19706 0.00000
|
||
|
6 6PX 0.12377 0.00000 0.13485 0.03250 0.00000
|
||
|
7 6PY -0.00335 0.00000 0.00396 -0.06208 0.00000
|
||
|
8 6PZ 0.00000 0.00474 0.00000 0.00000 0.18400
|
||
|
9 7PX 0.52528 0.00000 1.33971 -1.09214 0.00000
|
||
|
10 7PY 0.41092 0.00000 0.10642 0.06401 0.00000
|
||
|
11 7PZ 0.00000 0.49141 0.00000 0.00000 2.02325
|
||
|
12 8PX 13.52350 0.00000 17.26954 3.95782 0.00000
|
||
|
13 8PY 1.08206 0.00000 -2.22817 -2.29057 0.00000
|
||
|
14 8PZ 0.00000 2.68495 0.00000 0.00000 20.19917
|
||
|
15 9PX 1.35577 0.00000 1.81263 -0.04363 0.00000
|
||
|
16 9PY -0.17949 0.00000 -0.00308 -0.20918 0.00000
|
||
|
17 9PZ 0.00000 -0.06704 0.00000 0.00000 1.83878
|
||
|
18 10D 0 0.01831 0.00000 0.02443 0.00700 0.00000
|
||
|
19 10D+1 0.00000 -0.00072 0.00000 0.00000 0.01116
|
||
|
20 10D-1 0.00000 -0.00884 0.00000 0.00000 0.00736
|
||
|
21 10D+2 0.01427 0.00000 0.01364 -0.00872 0.00000
|
||
|
22 10D-2 0.00243 0.00000 0.01212 0.04274 0.00000
|
||
|
23 11D 0 0.75959 0.00000 0.56914 -1.42868 0.00000
|
||
|
24 11D+1 0.00000 0.30029 0.00000 0.00000 2.18944
|
||
|
25 11D-1 0.00000 0.21805 0.00000 0.00000 1.68915
|
||
|
26 11D+2 -0.78913 0.00000 -0.91217 1.14244 0.00000
|
||
|
27 11D-2 0.13534 0.00000 -0.32304 -2.97755 0.00000
|
||
|
28 12D 0 2.54065 0.00000 0.74070 1.27771 0.00000
|
||
|
29 12D+1 0.00000 -1.92850 0.00000 0.00000 3.26315
|
||
|
30 12D-1 0.00000 1.12869 0.00000 0.00000 0.96460
|
||
|
31 12D+2 -1.11885 0.00000 -0.76923 -0.89030 0.00000
|
||
|
32 12D-2 1.98841 0.00000 -0.96242 -2.12173 0.00000
|
||
|
33 13F 0 0.00000 -0.04994 0.00000 0.00000 0.03120
|
||
|
34 13F+1 0.07961 0.00000 0.02948 -0.00902 0.00000
|
||
|
35 13F-1 0.08918 0.00000 -0.01425 -0.01934 0.00000
|
||
|
36 13F+2 0.00000 0.00945 0.00000 0.00000 0.00570
|
||
|
37 13F-2 0.00000 -0.03727 0.00000 0.00000 0.01354
|
||
|
38 13F+3 -0.01525 0.00000 0.00743 0.01875 0.00000
|
||
|
39 13F-3 0.02639 0.00000 0.02103 0.00274 0.00000
|
||
|
40 14F 0 0.00000 1.12486 0.00000 0.00000 -0.29327
|
||
|
41 14F+1 -0.93790 0.00000 -0.27574 -0.56792 0.00000
|
||
|
42 14F-1 -0.38021 0.00000 1.90881 -1.68304 0.00000
|
||
|
43 14F+2 0.00000 -0.76431 0.00000 0.00000 0.24488
|
||
|
44 14F-2 0.00000 1.11525 0.00000 0.00000 1.97033
|
||
|
45 14F+3 0.16486 0.00000 -0.48340 -2.55485 0.00000
|
||
|
46 14F-3 0.42287 0.00000 -0.75250 0.58403 0.00000
|
||
|
47 2 O 1S 0.00025 0.00000 0.00728 0.01147 0.00000
|
||
|
48 2S 0.14045 0.00000 0.04652 -0.05809 0.00000
|
||
|
49 3S 0.10491 0.00000 0.04639 -0.02851 0.00000
|
||
|
50 4S -5.31697 0.00000 -6.11531 1.56354 0.00000
|
||
|
51 5S -5.70114 0.00000 -0.84915 4.67852 0.00000
|
||
|
52 6PX 0.05152 0.00000 0.02936 -0.05669 0.00000
|
||
|
53 6PY 0.03735 0.00000 0.00791 -0.03658 0.00000
|
||
|
54 6PZ 0.00000 0.06296 0.00000 0.00000 0.07677
|
||
|
55 7PX -0.14509 0.00000 -0.11841 -0.03337 0.00000
|
||
|
56 7PY 0.04617 0.00000 0.02432 -0.07348 0.00000
|
||
|
57 7PZ 0.00000 0.23227 0.00000 0.00000 0.37694
|
||
|
58 8PX -6.90048 0.00000 -5.68195 -4.67040 0.00000
|
||
|
59 8PY 4.58540 0.00000 -2.84198 0.92171 0.00000
|
||
|
60 8PZ 0.00000 2.84483 0.00000 0.00000 -2.90363
|
||
|
61 9PX -1.31584 0.00000 -0.85895 0.30613 0.00000
|
||
|
62 9PY 0.19953 0.00000 -0.25951 0.43825 0.00000
|
||
|
63 9PZ 0.00000 0.62526 0.00000 0.00000 -0.16551
|
||
|
64 10D 0 -0.01368 0.00000 -0.01918 0.00192 0.00000
|
||
|
65 10D+1 0.00000 -0.02251 0.00000 0.00000 0.00668
|
||
|
66 10D-1 0.00000 0.00364 0.00000 0.00000 -0.01889
|
||
|
67 10D+2 -0.00045 0.00000 0.01124 -0.00064 0.00000
|
||
|
68 10D-2 -0.03325 0.00000 -0.00176 0.03811 0.00000
|
||
|
69 11D 0 0.26423 0.00000 0.06090 -0.03712 0.00000
|
||
|
70 11D+1 0.00000 0.02422 0.00000 0.00000 -0.06762
|
||
|
71 11D-1 0.00000 -0.01066 0.00000 0.00000 0.05006
|
||
|
72 11D+2 -0.13627 0.00000 -0.08604 0.00292 0.00000
|
||
|
73 11D-2 0.28957 0.00000 0.10568 -0.13686 0.00000
|
||
|
74 12D 0 -0.11127 0.00000 0.61952 -0.88413 0.00000
|
||
|
75 12D+1 0.00000 2.42158 0.00000 0.00000 0.03570
|
||
|
76 12D-1 0.00000 -1.10301 0.00000 0.00000 -0.90887
|
||
|
77 12D+2 -1.30456 0.00000 -1.66775 -1.15081 0.00000
|
||
|
78 12D-2 0.26563 0.00000 -2.61013 -3.16743 0.00000
|
||
|
79 13F 0 0.00000 0.01108 0.00000 0.00000 -0.00274
|
||
|
80 13F+1 0.00829 0.00000 0.00290 -0.00872 0.00000
|
||
|
81 13F-1 0.01354 0.00000 -0.02024 0.00612 0.00000
|
||
|
82 13F+2 0.00000 -0.01279 0.00000 0.00000 0.00523
|
||
|
83 13F-2 0.00000 0.00621 0.00000 0.00000 -0.01281
|
||
|
84 13F+3 -0.02604 0.00000 -0.00383 -0.02692 0.00000
|
||
|
85 13F-3 0.00093 0.00000 0.02672 0.00159 0.00000
|
||
|
86 14F 0 0.00000 -0.14849 0.00000 0.00000 0.03242
|
||
|
87 14F+1 0.10164 0.00000 0.04949 0.06964 0.00000
|
||
|
88 14F-1 -0.13251 0.00000 0.15848 -0.05178 0.00000
|
||
|
89 14F+2 0.00000 0.16171 0.00000 0.00000 -0.11462
|
||
|
90 14F-2 0.00000 -0.10919 0.00000 0.00000 0.12783
|
||
|
91 14F+3 0.12354 0.00000 -0.11800 0.28879 0.00000
|
||
|
92 14F-3 0.25142 0.00000 -0.15552 -0.06834 0.00000
|
||
|
93 3 H 1S 0.02891 0.00000 -0.04757 0.12230 0.00000
|
||
|
94 2S 3.36031 0.00000 2.85576 -3.67458 0.00000
|
||
|
95 3S 18.62443 0.00000 15.34328 7.42970 0.00000
|
||
|
96 4S 1.08100 0.00000 1.57385 0.09880 0.00000
|
||
|
97 5PX -0.00184 0.00000 0.01575 -0.06772 0.00000
|
||
|
98 5PY -0.00763 0.00000 -0.01979 -0.01215 0.00000
|
||
|
99 5PZ 0.00000 -0.01304 0.00000 0.00000 0.03007
|
||
|
100 6PX 0.23688 0.00000 0.28963 -0.51907 0.00000
|
||
|
101 6PY -0.16463 0.00000 0.51520 0.79336 0.00000
|
||
|
102 6PZ 0.00000 0.58237 0.00000 0.00000 -0.34882
|
||
|
103 7PX 4.01996 0.00000 3.05859 1.39701 0.00000
|
||
|
104 7PY 0.27566 0.00000 -2.06718 -1.23729 0.00000
|
||
|
105 7PZ 0.00000 -2.02705 0.00000 0.00000 0.15255
|
||
|
106 8D 0 -0.01656 0.00000 -0.00203 -0.01301 0.00000
|
||
|
107 8D+1 0.00000 0.03700 0.00000 0.00000 0.02569
|
||
|
108 8D-1 0.00000 0.00270 0.00000 0.00000 -0.01129
|
||
|
109 8D+2 -0.03890 0.00000 0.01038 -0.02654 0.00000
|
||
|
110 8D-2 -0.03213 0.00000 0.01744 -0.00350 0.00000
|
||
|
111 9D 0 0.20768 0.00000 -0.07320 -0.24662 0.00000
|
||
|
112 9D+1 0.00000 -0.58292 0.00000 0.00000 0.08816
|
||
|
113 9D-1 0.00000 -0.22297 0.00000 0.00000 0.70268
|
||
|
114 9D+2 0.27476 0.00000 -0.28540 -0.14096 0.00000
|
||
|
115 9D-2 0.94996 0.00000 -0.15675 0.05028 0.00000
|
||
|
116 4 H 1S 0.05386 0.00000 -0.00279 -0.04666 0.00000
|
||
|
117 2S 7.00855 0.00000 3.69730 0.92384 0.00000
|
||
|
118 3S 6.79101 0.00000 -2.74952 -4.44934 0.00000
|
||
|
119 4S 0.00869 0.00000 -0.11982 -0.18890 0.00000
|
||
|
120 5PX -0.06366 0.00000 -0.02707 0.00235 0.00000
|
||
|
121 5PY 0.02913 0.00000 -0.02089 -0.03608 0.00000
|
||
|
122 5PZ 0.00000 0.08023 0.00000 0.00000 -0.00875
|
||
|
123 6PX -2.31652 0.00000 -0.78030 0.64235 0.00000
|
||
|
124 6PY -0.54873 0.00000 1.79235 0.81136 0.00000
|
||
|
125 6PZ 0.00000 -2.62273 0.00000 0.00000 0.71458
|
||
|
126 7PX -1.33669 0.00000 0.61761 0.87517 0.00000
|
||
|
127 7PY -0.42202 0.00000 -0.64244 -0.44060 0.00000
|
||
|
128 7PZ 0.00000 -1.16629 0.00000 0.00000 -0.02322
|
||
|
129 8D 0 -0.08370 0.00000 -0.06145 -0.01765 0.00000
|
||
|
130 8D+1 0.00000 0.04870 0.00000 0.00000 -0.04098
|
||
|
131 8D-1 0.00000 -0.05197 0.00000 0.00000 -0.00393
|
||
|
132 8D+2 0.10568 0.00000 -0.00408 -0.04969 0.00000
|
||
|
133 8D-2 -0.01884 0.00000 -0.05744 0.00914 0.00000
|
||
|
134 9D 0 0.67547 0.00000 0.49452 0.45145 0.00000
|
||
|
135 9D+1 0.00000 1.53546 0.00000 0.00000 -0.39532
|
||
|
136 9D-1 0.00000 0.26062 0.00000 0.00000 0.30761
|
||
|
137 9D+2 0.72889 0.00000 0.40860 0.24500 0.00000
|
||
|
138 9D-2 0.86520 0.00000 -1.04670 -0.01824 0.00000
|
||
|
139 5 H 1S -0.01676 0.03708 0.01405 -0.05155 0.06131
|
||
|
140 2S -0.93347 -1.09535 -3.07522 3.14103 -6.00827
|
||
|
141 3S -9.19017 -1.33452 -7.89540 -1.22892 -19.41709
|
||
|
142 4S -0.58704 0.00832 -0.84637 0.23221 -1.54461
|
||
|
143 5PX 0.02366 -0.00060 0.01998 0.00550 0.00710
|
||
|
144 5PY 0.01347 0.00541 0.00901 -0.02551 0.01093
|
||
|
145 5PZ -0.00472 0.00685 -0.00385 -0.03571 0.04053
|
||
|
146 6PX -0.01971 0.30602 0.09231 -0.79686 0.44511
|
||
|
147 6PY -0.08504 -0.07940 -0.07175 -0.04544 0.29772
|
||
|
148 6PZ 0.73847 0.04721 0.58843 -0.19228 0.77829
|
||
|
149 7PX 1.22660 0.68181 -0.16466 1.21814 1.79410
|
||
|
150 7PY 0.25079 -0.14353 1.16777 1.25901 2.36971
|
||
|
151 7PZ 1.19706 0.54134 1.70047 -0.39124 2.57569
|
||
|
152 8D 0 -0.02789 0.00856 0.00607 -0.00245 -0.05015
|
||
|
153 8D+1 -0.03807 -0.01376 -0.03365 0.02269 -0.01773
|
||
|
154 8D-1 -0.02899 0.01289 0.00231 0.00358 -0.01924
|
||
|
155 8D+2 0.00577 -0.01143 -0.00826 0.02021 0.00604
|
||
|
156 8D-2 -0.01791 -0.00318 -0.00444 0.02194 0.00069
|
||
|
157 9D 0 0.04784 -0.37878 -0.21574 -0.02220 0.56507
|
||
|
158 9D+1 0.17370 0.43434 0.29232 -0.20223 0.08581
|
||
|
159 9D-1 0.40344 0.03963 -0.30749 0.14888 0.23768
|
||
|
160 9D+2 -0.50435 0.26178 -0.23642 0.46567 -0.12688
|
||
|
161 9D-2 -0.21707 -0.48040 0.43225 -0.82378 -0.04497
|
||
|
162 6 H 1S -0.01676 -0.03708 0.01405 -0.05155 -0.06131
|
||
|
163 2S -0.93347 1.09535 -3.07522 3.14103 6.00827
|
||
|
164 3S -9.19017 1.33452 -7.89540 -1.22892 19.41709
|
||
|
165 4S -0.58704 -0.00832 -0.84637 0.23221 1.54461
|
||
|
166 5PX 0.02366 0.00060 0.01998 0.00550 -0.00710
|
||
|
167 5PY 0.01347 -0.00541 0.00901 -0.02551 -0.01093
|
||
|
168 5PZ 0.00472 0.00685 0.00385 0.03571 0.04053
|
||
|
169 6PX -0.01971 -0.30602 0.09231 -0.79686 -0.44511
|
||
|
170 6PY -0.08504 0.07940 -0.07175 -0.04544 -0.29772
|
||
|
171 6PZ -0.73847 0.04721 -0.58843 0.19228 0.77829
|
||
|
172 7PX 1.22660 -0.68181 -0.16466 1.21814 -1.79410
|
||
|
173 7PY 0.25079 0.14353 1.16777 1.25901 -2.36971
|
||
|
174 7PZ -1.19706 0.54134 -1.70047 0.39124 2.57569
|
||
|
175 8D 0 -0.02789 -0.00856 0.00607 -0.00245 0.05015
|
||
|
176 8D+1 0.03807 -0.01376 0.03365 -0.02269 -0.01773
|
||
|
177 8D-1 0.02899 0.01289 -0.00231 -0.00358 -0.01924
|
||
|
178 8D+2 0.00577 0.01143 -0.00826 0.02021 -0.00604
|
||
|
179 8D-2 -0.01791 0.00318 -0.00444 0.02194 -0.00069
|
||
|
180 9D 0 0.04784 0.37878 -0.21574 -0.02220 -0.56507
|
||
|
181 9D+1 -0.17370 0.43434 -0.29232 0.20223 0.08581
|
||
|
182 9D-1 -0.40344 0.03963 0.30749 -0.14888 0.23768
|
||
|
183 9D+2 -0.50435 -0.26178 -0.23642 0.46567 0.12688
|
||
|
184 9D-2 -0.21707 0.48040 0.43225 -0.82378 0.04497
|
||
|
86 87 88 89 90
|
||
|
V V V V V
|
||
|
Eigenvalues -- 1.61132 1.64945 1.65665 1.67114 1.70093
|
||
|
1 1 C 1S -0.04876 0.00000 0.00000 -0.05916 -0.06431
|
||
|
2 2S -0.03111 0.00000 0.00000 -0.02267 0.04511
|
||
|
3 3S -0.44998 0.00000 0.00000 -0.39202 -0.38826
|
||
|
4 4S 27.31457 0.00000 0.00000 22.72757 28.24775
|
||
|
5 5S 3.06808 0.00000 0.00000 2.35953 4.66004
|
||
|
6 6PX 0.05715 0.00000 0.00000 -0.11631 -0.01278
|
||
|
7 6PY 0.20850 0.00000 0.00000 0.00768 0.07356
|
||
|
8 6PZ 0.00000 0.10811 -0.01264 0.00000 0.00000
|
||
|
9 7PX 0.29689 0.00000 0.00000 -1.30386 -0.31273
|
||
|
10 7PY 1.53539 0.00000 0.00000 0.86091 0.86839
|
||
|
11 7PZ 0.00000 0.56585 -0.11810 0.00000 0.00000
|
||
|
12 8PX 7.70140 0.00000 0.00000 -11.00632 -2.53354
|
||
|
13 8PY 9.49236 0.00000 0.00000 0.11291 4.76741
|
||
|
14 8PZ 0.00000 8.00564 -2.19753 0.00000 0.00000
|
||
|
15 9PX 0.28678 0.00000 0.00000 -1.12460 -0.07794
|
||
|
16 9PY 1.09038 0.00000 0.00000 0.27492 0.33649
|
||
|
17 9PZ 0.00000 1.22980 -0.03476 0.00000 0.00000
|
||
|
18 10D 0 0.00142 0.00000 0.00000 0.00193 0.02375
|
||
|
19 10D+1 0.00000 0.01454 -0.00444 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.03165 0.00159 0.00000 0.00000
|
||
|
21 10D+2 -0.01610 0.00000 0.00000 0.03242 0.04489
|
||
|
22 10D-2 0.01557 0.00000 0.00000 -0.01631 0.00465
|
||
|
23 11D 0 1.10521 0.00000 0.00000 -1.43156 0.38736
|
||
|
24 11D+1 0.00000 0.44920 -0.76604 0.00000 0.00000
|
||
|
25 11D-1 0.00000 -0.50561 -1.21185 0.00000 0.00000
|
||
|
26 11D+2 0.91827 0.00000 0.00000 1.74941 1.09009
|
||
|
27 11D-2 0.09271 0.00000 0.00000 -1.17224 -0.10940
|
||
|
28 12D 0 2.35522 0.00000 0.00000 -2.74969 1.51357
|
||
|
29 12D+1 0.00000 2.19685 -1.56958 0.00000 0.00000
|
||
|
30 12D-1 0.00000 0.21814 -0.39966 0.00000 0.00000
|
||
|
31 12D+2 -1.35820 0.00000 0.00000 1.90821 2.36683
|
||
|
32 12D-2 0.07243 0.00000 0.00000 -1.75032 0.80494
|
||
|
33 13F 0 0.00000 0.01588 0.04737 0.00000 0.00000
|
||
|
34 13F+1 -0.00730 0.00000 0.00000 0.02706 0.14568
|
||
|
35 13F-1 0.05381 0.00000 0.00000 -0.05153 -0.02667
|
||
|
36 13F+2 0.00000 0.07009 -0.02799 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.05733 -0.05146 0.00000 0.00000
|
||
|
38 13F+3 0.01465 0.00000 0.00000 -0.09032 -0.01452
|
||
|
39 13F-3 0.02378 0.00000 0.00000 0.02317 -0.02928
|
||
|
40 14F 0 0.00000 -0.60803 -1.16301 0.00000 0.00000
|
||
|
41 14F+1 2.57868 0.00000 0.00000 1.32306 -0.89172
|
||
|
42 14F-1 0.17611 0.00000 0.00000 1.16871 1.51740
|
||
|
43 14F+2 0.00000 -1.57410 -0.41540 0.00000 0.00000
|
||
|
44 14F-2 0.00000 -1.32855 0.15298 0.00000 0.00000
|
||
|
45 14F+3 -1.30069 0.00000 0.00000 -0.03450 -1.04911
|
||
|
46 14F-3 0.31707 0.00000 0.00000 0.71740 2.46002
|
||
|
47 2 O 1S 0.00828 0.00000 0.00000 0.00366 -0.03221
|
||
|
48 2S -0.22695 0.00000 0.00000 -0.02991 0.12530
|
||
|
49 3S -0.07670 0.00000 0.00000 0.00917 0.02438
|
||
|
50 4S 1.41214 0.00000 0.00000 -6.39339 -1.65828
|
||
|
51 5S 2.10903 0.00000 0.00000 -0.23696 -2.01574
|
||
|
52 6PX 0.02902 0.00000 0.00000 -0.00977 -0.02984
|
||
|
53 6PY 0.05164 0.00000 0.00000 -0.00495 0.07638
|
||
|
54 6PZ 0.00000 -0.08269 -0.06086 0.00000 0.00000
|
||
|
55 7PX 0.22726 0.00000 0.00000 -0.28384 0.03616
|
||
|
56 7PY 0.31726 0.00000 0.00000 -0.00057 -0.09989
|
||
|
57 7PZ 0.00000 -0.30843 -0.27405 0.00000 0.00000
|
||
|
58 8PX -0.60784 0.00000 0.00000 -2.04063 -0.14662
|
||
|
59 8PY -1.12123 0.00000 0.00000 -1.16225 -1.33521
|
||
|
60 8PZ 0.00000 -1.98325 0.98899 0.00000 0.00000
|
||
|
61 9PX 0.16829 0.00000 0.00000 -0.87395 -0.15851
|
||
|
62 9PY -0.12056 0.00000 0.00000 1.01277 -0.23058
|
||
|
63 9PZ 0.00000 -0.42413 0.06422 0.00000 0.00000
|
||
|
64 10D 0 0.00001 0.00000 0.00000 -0.01021 0.01083
|
||
|
65 10D+1 0.00000 0.00522 -0.01038 0.00000 0.00000
|
||
|
66 10D-1 0.00000 0.02610 0.02713 0.00000 0.00000
|
||
|
67 10D+2 0.00047 0.00000 0.00000 0.01028 0.00203
|
||
|
68 10D-2 -0.00063 0.00000 0.00000 -0.01097 0.01808
|
||
|
69 11D 0 0.02800 0.00000 0.00000 -0.00026 -0.05785
|
||
|
70 11D+1 0.00000 0.06095 -0.01474 0.00000 0.00000
|
||
|
71 11D-1 0.00000 -0.06503 -0.04392 0.00000 0.00000
|
||
|
72 11D+2 0.07325 0.00000 0.00000 -0.05766 0.06448
|
||
|
73 11D-2 -0.06290 0.00000 0.00000 0.07799 -0.08421
|
||
|
74 12D 0 -0.17454 0.00000 0.00000 0.34137 0.66416
|
||
|
75 12D+1 0.00000 -0.82078 1.51025 0.00000 0.00000
|
||
|
76 12D-1 0.00000 -0.58473 -0.72219 0.00000 0.00000
|
||
|
77 12D+2 0.61488 0.00000 0.00000 -0.93863 0.83277
|
||
|
78 12D-2 -1.21945 0.00000 0.00000 -0.97992 0.63207
|
||
|
79 13F 0 0.00000 -0.01655 -0.00249 0.00000 0.00000
|
||
|
80 13F+1 -0.00654 0.00000 0.00000 0.00763 -0.00520
|
||
|
81 13F-1 0.00216 0.00000 0.00000 -0.00893 0.00329
|
||
|
82 13F+2 0.00000 -0.01302 -0.01950 0.00000 0.00000
|
||
|
83 13F-2 0.00000 0.00906 0.00327 0.00000 0.00000
|
||
|
84 13F+3 -0.00400 0.00000 0.00000 -0.00059 -0.00631
|
||
|
85 13F-3 -0.00863 0.00000 0.00000 0.01591 -0.00855
|
||
|
86 14F 0 0.00000 0.14047 -0.01959 0.00000 0.00000
|
||
|
87 14F+1 0.01769 0.00000 0.00000 -0.01536 0.00986
|
||
|
88 14F-1 0.04958 0.00000 0.00000 0.06727 -0.07305
|
||
|
89 14F+2 0.00000 0.13428 0.24726 0.00000 0.00000
|
||
|
90 14F-2 0.00000 -0.06357 -0.08085 0.00000 0.00000
|
||
|
91 14F+3 0.04734 0.00000 0.00000 -0.08425 0.15770
|
||
|
92 14F-3 0.02174 0.00000 0.00000 -0.16292 0.02353
|
||
|
93 3 H 1S 0.03382 0.00000 0.00000 0.01462 -0.00367
|
||
|
94 2S -4.69913 0.00000 0.00000 -8.49413 -5.73566
|
||
|
95 3S 5.26565 0.00000 0.00000 -19.16220 -9.32933
|
||
|
96 4S 0.06327 0.00000 0.00000 -1.31358 -0.45668
|
||
|
97 5PX -0.00376 0.00000 0.00000 -0.04228 0.00472
|
||
|
98 5PY 0.02249 0.00000 0.00000 -0.02262 0.03433
|
||
|
99 5PZ 0.00000 0.04348 -0.01881 0.00000 0.00000
|
||
|
100 6PX -0.76760 0.00000 0.00000 -1.50910 -1.53322
|
||
|
101 6PY 0.15019 0.00000 0.00000 1.44977 -0.40361
|
||
|
102 6PZ 0.00000 -0.88254 0.39759 0.00000 0.00000
|
||
|
103 7PX 0.59459 0.00000 0.00000 -2.45761 -1.46512
|
||
|
104 7PY -1.89919 0.00000 0.00000 1.87282 1.22755
|
||
|
105 7PZ 0.00000 -0.31005 0.07523 0.00000 0.00000
|
||
|
106 8D 0 0.00125 0.00000 0.00000 0.04552 0.03463
|
||
|
107 8D+1 0.00000 0.01603 -0.02020 0.00000 0.00000
|
||
|
108 8D-1 0.00000 0.00423 -0.00294 0.00000 0.00000
|
||
|
109 8D+2 0.00274 0.00000 0.00000 -0.07801 -0.05474
|
||
|
110 8D-2 0.03103 0.00000 0.00000 0.05300 0.02017
|
||
|
111 9D 0 0.36051 0.00000 0.00000 0.12009 -1.53174
|
||
|
112 9D+1 0.00000 -1.05274 0.72103 0.00000 0.00000
|
||
|
113 9D-1 0.00000 -0.94327 0.06013 0.00000 0.00000
|
||
|
114 9D+2 0.08488 0.00000 0.00000 1.20200 -0.55207
|
||
|
115 9D-2 -0.55147 0.00000 0.00000 0.15227 0.19911
|
||
|
116 4 H 1S -0.03092 0.00000 0.00000 0.04252 0.01832
|
||
|
117 2S -0.97067 0.00000 0.00000 2.80017 -0.52766
|
||
|
118 3S -1.70893 0.00000 0.00000 -0.04839 3.04139
|
||
|
119 4S 0.29811 0.00000 0.00000 0.54666 0.13403
|
||
|
120 5PX 0.02061 0.00000 0.00000 0.00630 0.01348
|
||
|
121 5PY -0.01744 0.00000 0.00000 -0.02364 0.01161
|
||
|
122 5PZ 0.00000 -0.01590 0.03556 0.00000 0.00000
|
||
|
123 6PX 0.29257 0.00000 0.00000 -1.02028 0.45646
|
||
|
124 6PY -0.04236 0.00000 0.00000 1.28655 -0.75796
|
||
|
125 6PZ 0.00000 0.37510 -1.53998 0.00000 0.00000
|
||
|
126 7PX 0.41818 0.00000 0.00000 -0.25483 -0.52697
|
||
|
127 7PY -0.06547 0.00000 0.00000 -1.06714 0.46578
|
||
|
128 7PZ 0.00000 0.37664 -0.40688 0.00000 0.00000
|
||
|
129 8D 0 0.02600 0.00000 0.00000 -0.05104 0.02469
|
||
|
130 8D+1 0.00000 0.01325 0.05242 0.00000 0.00000
|
||
|
131 8D-1 0.00000 0.01461 -0.02396 0.00000 0.00000
|
||
|
132 8D+2 -0.04669 0.00000 0.00000 0.00254 0.00705
|
||
|
133 8D-2 0.00276 0.00000 0.00000 -0.06943 0.03030
|
||
|
134 9D 0 -0.25064 0.00000 0.00000 0.14487 -0.00425
|
||
|
135 9D+1 0.00000 -0.15201 0.53215 0.00000 0.00000
|
||
|
136 9D-1 0.00000 -0.00980 0.10181 0.00000 0.00000
|
||
|
137 9D+2 0.42603 0.00000 0.00000 0.57980 -0.31551
|
||
|
138 9D-2 0.21488 0.00000 0.00000 -0.17269 0.50536
|
||
|
139 5 H 1S 0.00576 -0.04540 -0.02655 -0.01532 -0.03968
|
||
|
140 2S -6.69821 -0.38605 1.65525 -2.39546 -4.25810
|
||
|
141 3S -12.60062 -7.83294 3.48683 2.48990 -6.91324
|
||
|
142 4S -0.64873 -0.93745 0.04616 0.15835 -0.37130
|
||
|
143 5PX 0.01554 -0.00941 -0.02451 -0.03536 -0.01264
|
||
|
144 5PY 0.01605 -0.02072 -0.01051 0.00413 0.02823
|
||
|
145 5PZ -0.01009 0.00577 -0.00754 -0.00562 -0.01914
|
||
|
146 6PX 0.27688 0.21267 0.26879 0.74294 0.69378
|
||
|
147 6PY 0.39338 0.45463 -0.07174 0.04132 -0.34274
|
||
|
148 6PZ 1.20012 -0.13822 -0.43385 0.37108 1.20241
|
||
|
149 7PX 2.23473 -0.42312 1.02463 -0.02017 0.26203
|
||
|
150 7PY 0.09777 1.45127 0.21558 -0.45468 1.01780
|
||
|
151 7PZ 1.85130 0.90885 -1.21773 0.25288 0.55960
|
||
|
152 8D 0 -0.00854 -0.01129 -0.01550 -0.00915 -0.04099
|
||
|
153 8D+1 -0.02342 -0.02796 0.01645 0.00513 -0.04365
|
||
|
154 8D-1 -0.04623 -0.01201 0.02242 -0.01268 -0.02383
|
||
|
155 8D+2 0.01795 -0.01524 -0.00097 0.01893 -0.01269
|
||
|
156 8D-2 -0.02183 -0.00768 0.00075 0.00553 -0.01439
|
||
|
157 9D 0 -0.00749 0.30969 1.06334 -0.07158 -0.01057
|
||
|
158 9D+1 -0.24693 0.23547 -0.63812 -0.26063 0.86611
|
||
|
159 9D-1 0.72591 -0.32633 -0.49934 -0.18771 -0.10376
|
||
|
160 9D+2 0.32579 0.93265 0.00684 -0.67683 -0.63080
|
||
|
161 9D-2 0.09411 0.27073 -0.11412 0.34480 -0.43119
|
||
|
162 6 H 1S 0.00576 0.04540 0.02655 -0.01532 -0.03968
|
||
|
163 2S -6.69821 0.38605 -1.65525 -2.39546 -4.25810
|
||
|
164 3S -12.60062 7.83294 -3.48683 2.48990 -6.91324
|
||
|
165 4S -0.64873 0.93745 -0.04616 0.15835 -0.37130
|
||
|
166 5PX 0.01554 0.00941 0.02451 -0.03536 -0.01264
|
||
|
167 5PY 0.01605 0.02072 0.01051 0.00413 0.02823
|
||
|
168 5PZ 0.01009 0.00577 -0.00754 0.00562 0.01914
|
||
|
169 6PX 0.27688 -0.21267 -0.26879 0.74294 0.69378
|
||
|
170 6PY 0.39338 -0.45463 0.07174 0.04132 -0.34274
|
||
|
171 6PZ -1.20012 -0.13822 -0.43385 -0.37108 -1.20241
|
||
|
172 7PX 2.23473 0.42312 -1.02463 -0.02017 0.26203
|
||
|
173 7PY 0.09777 -1.45127 -0.21558 -0.45468 1.01780
|
||
|
174 7PZ -1.85130 0.90885 -1.21773 -0.25288 -0.55960
|
||
|
175 8D 0 -0.00854 0.01129 0.01550 -0.00915 -0.04099
|
||
|
176 8D+1 0.02342 -0.02796 0.01645 -0.00513 0.04365
|
||
|
177 8D-1 0.04623 -0.01201 0.02242 0.01268 0.02383
|
||
|
178 8D+2 0.01795 0.01524 0.00097 0.01893 -0.01269
|
||
|
179 8D-2 -0.02183 0.00768 -0.00075 0.00553 -0.01439
|
||
|
180 9D 0 -0.00749 -0.30969 -1.06334 -0.07158 -0.01057
|
||
|
181 9D+1 0.24693 0.23547 -0.63812 0.26063 -0.86611
|
||
|
182 9D-1 -0.72591 -0.32633 -0.49934 0.18771 0.10376
|
||
|
183 9D+2 0.32579 -0.93265 -0.00684 -0.67683 -0.63080
|
||
|
184 9D-2 0.09411 -0.27073 0.11412 0.34480 -0.43119
|
||
|
91 92 93 94 95
|
||
|
V V V V V
|
||
|
Eigenvalues -- 1.73313 1.75309 1.88390 1.93023 1.95699
|
||
|
1 1 C 1S -0.08365 0.00000 -0.01377 0.00000 0.00925
|
||
|
2 2S 0.02515 0.00000 0.05263 0.00000 -0.14889
|
||
|
3 3S -0.40052 0.00000 -0.04842 0.00000 -0.12959
|
||
|
4 4S 24.00096 0.00000 3.47421 0.00000 -0.11068
|
||
|
5 5S 3.54617 0.00000 1.85912 0.00000 -2.72383
|
||
|
6 6PX 0.01647 0.00000 0.15551 0.00000 0.10365
|
||
|
7 6PY -0.11262 0.00000 0.01726 0.00000 -0.04939
|
||
|
8 6PZ 0.00000 -0.03094 0.00000 0.22503 0.00000
|
||
|
9 7PX -0.00898 0.00000 2.95299 0.00000 1.84915
|
||
|
10 7PY 2.01059 0.00000 1.44495 0.00000 -0.32878
|
||
|
11 7PZ 0.00000 0.18761 0.00000 4.21013 0.00000
|
||
|
12 8PX 4.23685 0.00000 -1.68580 0.00000 0.85664
|
||
|
13 8PY -0.19140 0.00000 0.53827 0.00000 0.37844
|
||
|
14 8PZ 0.00000 -3.46411 0.00000 0.38331 0.00000
|
||
|
15 9PX 0.38492 0.00000 0.06016 0.00000 -0.28739
|
||
|
16 9PY -0.41094 0.00000 -0.30586 0.00000 0.12528
|
||
|
17 9PZ 0.00000 0.06631 0.00000 0.18232 0.00000
|
||
|
18 10D 0 0.02105 0.00000 -0.00253 0.00000 0.00893
|
||
|
19 10D+1 0.00000 -0.02361 0.00000 0.01643 0.00000
|
||
|
20 10D-1 0.00000 -0.00371 0.00000 0.02328 0.00000
|
||
|
21 10D+2 0.01722 0.00000 0.00633 0.00000 -0.02381
|
||
|
22 10D-2 0.00409 0.00000 0.00335 0.00000 0.03040
|
||
|
23 11D 0 1.68075 0.00000 -0.34513 0.00000 1.18281
|
||
|
24 11D+1 0.00000 -1.13678 0.00000 0.25142 0.00000
|
||
|
25 11D-1 0.00000 -2.32592 0.00000 1.46625 0.00000
|
||
|
26 11D+2 0.72488 0.00000 0.29775 0.00000 2.30876
|
||
|
27 11D-2 1.01939 0.00000 0.19991 0.00000 0.43392
|
||
|
28 12D 0 0.38867 0.00000 -2.03872 0.00000 0.86193
|
||
|
29 12D+1 0.00000 -2.14476 0.00000 -1.50379 0.00000
|
||
|
30 12D-1 0.00000 -1.92956 0.00000 0.93675 0.00000
|
||
|
31 12D+2 -1.08404 0.00000 0.75351 0.00000 1.36915
|
||
|
32 12D-2 3.07755 0.00000 0.99234 0.00000 0.04114
|
||
|
33 13F 0 0.00000 -0.02811 0.00000 -0.01590 0.00000
|
||
|
34 13F+1 0.03677 0.00000 0.01405 0.00000 0.04804
|
||
|
35 13F-1 0.03167 0.00000 -0.01085 0.00000 -0.00273
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.01317 0.00000
|
||
|
37 13F-2 0.00000 -0.12198 0.00000 0.06491 0.00000
|
||
|
38 13F+3 0.00433 0.00000 0.01180 0.00000 -0.06104
|
||
|
39 13F-3 -0.09673 0.00000 0.01860 0.00000 -0.06385
|
||
|
40 14F 0 0.00000 -0.46766 0.00000 2.36459 0.00000
|
||
|
41 14F+1 2.24646 0.00000 0.53510 0.00000 0.83326
|
||
|
42 14F-1 0.91476 0.00000 0.05226 0.00000 -0.69334
|
||
|
43 14F+2 0.00000 -0.14486 0.00000 0.09687 0.00000
|
||
|
44 14F-2 0.00000 1.28221 0.00000 -1.00052 0.00000
|
||
|
45 14F+3 -0.19329 0.00000 0.58821 0.00000 1.75147
|
||
|
46 14F-3 1.49926 0.00000 0.52580 0.00000 0.85745
|
||
|
47 2 O 1S 0.01239 0.00000 -0.00136 0.00000 -0.00766
|
||
|
48 2S -0.02469 0.00000 0.08801 0.00000 -0.35561
|
||
|
49 3S 0.00061 0.00000 0.04136 0.00000 -0.16296
|
||
|
50 4S -7.42900 0.00000 -3.61338 0.00000 9.00869
|
||
|
51 5S -6.44788 0.00000 -4.35714 0.00000 9.45826
|
||
|
52 6PX -0.01730 0.00000 -0.06416 0.00000 0.11961
|
||
|
53 6PY -0.15669 0.00000 -0.04551 0.00000 -0.00965
|
||
|
54 6PZ 0.00000 -0.05332 0.00000 -0.00232 0.00000
|
||
|
55 7PX -0.31562 0.00000 -0.35942 0.00000 0.94304
|
||
|
56 7PY -0.58228 0.00000 -0.25386 0.00000 0.12730
|
||
|
57 7PZ 0.00000 -0.14281 0.00000 0.06521 0.00000
|
||
|
58 8PX -2.57168 0.00000 0.11850 0.00000 4.13334
|
||
|
59 8PY 1.44198 0.00000 4.16624 0.00000 -1.42438
|
||
|
60 8PZ 0.00000 -2.93888 0.00000 1.90214 0.00000
|
||
|
61 9PX -0.26340 0.00000 0.28805 0.00000 1.27864
|
||
|
62 9PY -0.62565 0.00000 0.17206 0.00000 0.55626
|
||
|
63 9PZ 0.00000 -0.90632 0.00000 0.06231 0.00000
|
||
|
64 10D 0 0.00023 0.00000 0.00512 0.00000 0.01293
|
||
|
65 10D+1 0.00000 0.01032 0.00000 0.00738 0.00000
|
||
|
66 10D-1 0.00000 0.01172 0.00000 -0.01105 0.00000
|
||
|
67 10D+2 0.01609 0.00000 -0.00725 0.00000 0.01596
|
||
|
68 10D-2 -0.01024 0.00000 -0.00839 0.00000 0.00020
|
||
|
69 11D 0 0.04770 0.00000 0.05051 0.00000 0.03031
|
||
|
70 11D+1 0.00000 -0.05014 0.00000 0.06459 0.00000
|
||
|
71 11D-1 0.00000 0.06843 0.00000 0.02162 0.00000
|
||
|
72 11D+2 -0.20044 0.00000 -0.04403 0.00000 0.04263
|
||
|
73 11D-2 0.08922 0.00000 0.07371 0.00000 -0.05267
|
||
|
74 12D 0 -0.18610 0.00000 0.37768 0.00000 -1.28695
|
||
|
75 12D+1 0.00000 -0.09025 0.00000 -0.64792 0.00000
|
||
|
76 12D-1 0.00000 -1.07575 0.00000 1.25355 0.00000
|
||
|
77 12D+2 -2.18205 0.00000 -0.87063 0.00000 0.50809
|
||
|
78 12D-2 0.48487 0.00000 2.74827 0.00000 -1.24432
|
||
|
79 13F 0 0.00000 -0.01327 0.00000 -0.00484 0.00000
|
||
|
80 13F+1 0.01028 0.00000 0.00642 0.00000 -0.01140
|
||
|
81 13F-1 0.00365 0.00000 0.01021 0.00000 0.00484
|
||
|
82 13F+2 0.00000 -0.00422 0.00000 0.01016 0.00000
|
||
|
83 13F-2 0.00000 -0.00892 0.00000 0.01027 0.00000
|
||
|
84 13F+3 0.00003 0.00000 -0.00852 0.00000 0.01836
|
||
|
85 13F-3 0.01638 0.00000 -0.00271 0.00000 -0.01895
|
||
|
86 14F 0 0.00000 0.13493 0.00000 0.03689 0.00000
|
||
|
87 14F+1 -0.00947 0.00000 0.00914 0.00000 0.01307
|
||
|
88 14F-1 -0.09711 0.00000 -0.16538 0.00000 -0.03402
|
||
|
89 14F+2 0.00000 0.05183 0.00000 -0.13982 0.00000
|
||
|
90 14F-2 0.00000 0.07705 0.00000 -0.09961 0.00000
|
||
|
91 14F+3 -0.12866 0.00000 0.07971 0.00000 -0.16062
|
||
|
92 14F-3 -0.15564 0.00000 0.14882 0.00000 -0.04755
|
||
|
93 3 H 1S -0.08573 0.00000 0.08370 0.00000 0.04532
|
||
|
94 2S -3.98139 0.00000 -0.31905 0.00000 -0.21182
|
||
|
95 3S 1.77063 0.00000 0.63862 0.00000 1.98898
|
||
|
96 4S 0.05040 0.00000 0.33695 0.00000 0.18968
|
||
|
97 5PX 0.05137 0.00000 -0.05525 0.00000 -0.06031
|
||
|
98 5PY -0.03920 0.00000 0.04223 0.00000 0.02760
|
||
|
99 5PZ 0.00000 0.00143 0.00000 0.01240 0.00000
|
||
|
100 6PX -1.42602 0.00000 1.35808 0.00000 1.00712
|
||
|
101 6PY 1.00353 0.00000 -1.50274 0.00000 -0.74829
|
||
|
102 6PZ 0.00000 -0.28347 0.00000 0.41155 0.00000
|
||
|
103 7PX -0.18522 0.00000 1.57715 0.00000 1.31113
|
||
|
104 7PY 1.51196 0.00000 -0.48258 0.00000 0.50712
|
||
|
105 7PZ 0.00000 -1.43992 0.00000 -0.46420 0.00000
|
||
|
106 8D 0 0.01354 0.00000 -0.02073 0.00000 -0.01347
|
||
|
107 8D+1 0.00000 0.00382 0.00000 -0.02047 0.00000
|
||
|
108 8D-1 0.00000 -0.00189 0.00000 -0.02008 0.00000
|
||
|
109 8D+2 -0.01668 0.00000 0.01274 0.00000 0.01752
|
||
|
110 8D-2 0.02444 0.00000 -0.03359 0.00000 -0.01408
|
||
|
111 9D 0 0.51159 0.00000 -0.43322 0.00000 -0.03725
|
||
|
112 9D+1 0.00000 -0.52719 0.00000 -0.12719 0.00000
|
||
|
113 9D-1 0.00000 1.02028 0.00000 -0.28786 0.00000
|
||
|
114 9D+2 -0.02318 0.00000 0.38152 0.00000 0.98349
|
||
|
115 9D-2 0.47389 0.00000 -1.05588 0.00000 -0.09615
|
||
|
116 4 H 1S 0.03706 0.00000 -0.01774 0.00000 -0.07330
|
||
|
117 2S 3.74771 0.00000 2.98484 0.00000 -4.99885
|
||
|
118 3S 7.06448 0.00000 5.37363 0.00000 -6.80330
|
||
|
119 4S -0.02284 0.00000 0.07169 0.00000 -0.12528
|
||
|
120 5PX -0.02214 0.00000 -0.00389 0.00000 -0.02576
|
||
|
121 5PY -0.00979 0.00000 0.04632 0.00000 -0.04350
|
||
|
122 5PZ 0.00000 -0.03610 0.00000 0.00382 0.00000
|
||
|
123 6PX -1.01622 0.00000 -1.26995 0.00000 2.62425
|
||
|
124 6PY 1.12678 0.00000 -1.57615 0.00000 0.89532
|
||
|
125 6PZ 0.00000 1.25200 0.00000 0.32688 0.00000
|
||
|
126 7PX -0.97840 0.00000 -1.74478 0.00000 1.76260
|
||
|
127 7PY 2.15985 0.00000 0.30044 0.00000 0.37364
|
||
|
128 7PZ 0.00000 1.13286 0.00000 0.55766 0.00000
|
||
|
129 8D 0 -0.02512 0.00000 -0.02145 0.00000 0.06992
|
||
|
130 8D+1 0.00000 -0.01602 0.00000 -0.01275 0.00000
|
||
|
131 8D-1 0.00000 -0.01964 0.00000 0.00859 0.00000
|
||
|
132 8D+2 0.05114 0.00000 0.05449 0.00000 -0.11021
|
||
|
133 8D-2 -0.05116 0.00000 0.01572 0.00000 0.02436
|
||
|
134 9D 0 -0.11025 0.00000 -0.05044 0.00000 0.09844
|
||
|
135 9D+1 0.00000 -0.70138 0.00000 -0.01304 0.00000
|
||
|
136 9D-1 0.00000 0.92657 0.00000 -0.03913 0.00000
|
||
|
137 9D+2 -0.60120 0.00000 0.23816 0.00000 -0.74623
|
||
|
138 9D-2 -0.40457 0.00000 0.58828 0.00000 -0.28497
|
||
|
139 5 H 1S -0.00780 -0.00006 -0.08405 -0.09517 0.04185
|
||
|
140 2S -6.64600 2.16681 -1.44797 -2.40099 -1.36057
|
||
|
141 3S -8.08871 4.35959 -2.17145 -4.03961 -2.16987
|
||
|
142 4S -0.32360 -0.15088 -0.30470 -0.47653 0.15034
|
||
|
143 5PX 0.01508 0.00976 0.01007 -0.08425 0.03960
|
||
|
144 5PY -0.03532 -0.00733 -0.03560 -0.05177 -0.03973
|
||
|
145 5PZ 0.01399 -0.04285 -0.05702 -0.01963 0.00938
|
||
|
146 6PX 0.37274 -0.79444 0.00335 2.83052 -0.72691
|
||
|
147 6PY 1.72480 -0.14528 1.23295 1.96930 1.66497
|
||
|
148 6PZ 1.05467 0.30514 1.61664 1.10849 0.32511
|
||
|
149 7PX 0.21644 -0.23933 -0.42006 1.70694 0.06507
|
||
|
150 7PY 0.67905 0.58765 0.36925 0.37976 1.50915
|
||
|
151 7PZ 1.58142 -0.01215 1.60744 1.57900 0.18429
|
||
|
152 8D 0 -0.02428 0.02468 -0.04375 -0.01478 -0.00009
|
||
|
153 8D+1 -0.03864 0.02471 -0.01498 -0.06333 -0.00511
|
||
|
154 8D-1 -0.04150 0.01603 -0.01998 -0.05385 -0.03838
|
||
|
155 8D+2 -0.01692 0.00663 -0.00331 -0.00319 0.03983
|
||
|
156 8D-2 -0.01683 0.01965 -0.02618 -0.03487 -0.01386
|
||
|
157 9D 0 0.38487 -0.43002 -0.41750 -0.22105 0.08485
|
||
|
158 9D+1 0.18736 -0.02774 -0.10953 -0.73063 0.47269
|
||
|
159 9D-1 0.00799 -0.47514 -0.74860 -0.53353 -0.80010
|
||
|
160 9D+2 0.46559 0.33571 0.41091 -0.33783 -0.02453
|
||
|
161 9D-2 -0.33478 -0.42717 0.05612 -0.94240 -0.13398
|
||
|
162 6 H 1S -0.00780 0.00006 -0.08405 0.09517 0.04185
|
||
|
163 2S -6.64600 -2.16681 -1.44797 2.40099 -1.36057
|
||
|
164 3S -8.08871 -4.35959 -2.17145 4.03961 -2.16987
|
||
|
165 4S -0.32360 0.15088 -0.30470 0.47653 0.15034
|
||
|
166 5PX 0.01508 -0.00976 0.01007 0.08425 0.03960
|
||
|
167 5PY -0.03532 0.00733 -0.03560 0.05177 -0.03973
|
||
|
168 5PZ -0.01399 -0.04285 0.05702 -0.01963 -0.00938
|
||
|
169 6PX 0.37274 0.79444 0.00335 -2.83052 -0.72691
|
||
|
170 6PY 1.72480 0.14528 1.23295 -1.96930 1.66497
|
||
|
171 6PZ -1.05467 0.30514 -1.61664 1.10849 -0.32511
|
||
|
172 7PX 0.21644 0.23933 -0.42006 -1.70694 0.06507
|
||
|
173 7PY 0.67905 -0.58765 0.36925 -0.37976 1.50915
|
||
|
174 7PZ -1.58142 -0.01215 -1.60744 1.57900 -0.18429
|
||
|
175 8D 0 -0.02428 -0.02468 -0.04375 0.01478 -0.00009
|
||
|
176 8D+1 0.03864 0.02471 0.01498 -0.06333 0.00511
|
||
|
177 8D-1 0.04150 0.01603 0.01998 -0.05385 0.03838
|
||
|
178 8D+2 -0.01692 -0.00663 -0.00331 0.00319 0.03983
|
||
|
179 8D-2 -0.01683 -0.01965 -0.02618 0.03487 -0.01386
|
||
|
180 9D 0 0.38487 0.43002 -0.41750 0.22105 0.08485
|
||
|
181 9D+1 -0.18736 -0.02774 0.10953 -0.73063 -0.47269
|
||
|
182 9D-1 -0.00799 -0.47514 0.74860 -0.53353 0.80010
|
||
|
183 9D+2 0.46559 -0.33571 0.41091 0.33783 -0.02453
|
||
|
184 9D-2 -0.33478 0.42717 0.05612 0.94240 -0.13398
|
||
|
96 97 98 99 100
|
||
|
V V V V V
|
||
|
Eigenvalues -- 1.97231 2.03412 2.03769 2.07205 2.07985
|
||
|
1 1 C 1S 0.00000 0.00000 -0.00281 0.01057 0.03227
|
||
|
2 2S 0.00000 0.00000 0.05790 0.00411 -0.38932
|
||
|
3 3S 0.00000 0.00000 0.08324 0.00343 -0.42596
|
||
|
4 4S 0.00000 0.00000 -1.68765 -3.00117 2.03321
|
||
|
5 5S 0.00000 0.00000 -0.19592 -2.45315 -0.29744
|
||
|
6 6PX 0.00000 0.00000 0.13463 -0.14368 -0.00599
|
||
|
7 6PY 0.00000 0.00000 0.00859 0.03842 -0.00608
|
||
|
8 6PZ -0.17305 -0.00582 0.00000 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000 4.38801 -2.04967 -0.72171
|
||
|
10 7PY 0.00000 0.00000 0.73922 1.79471 -0.75145
|
||
|
11 7PZ -3.30233 -0.79140 0.00000 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 6.08032 -0.90537 0.39237
|
||
|
13 8PY 0.00000 0.00000 0.13765 0.03118 -0.82232
|
||
|
14 8PZ -2.62590 -7.32563 0.00000 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 -0.23278 -0.20248 0.34562
|
||
|
16 9PY 0.00000 0.00000 0.00786 0.18782 -0.28859
|
||
|
17 9PZ 0.12748 0.20589 0.00000 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00999 -0.03714 -0.03225
|
||
|
19 10D+1 -0.02038 -0.00272 0.00000 0.00000 0.00000
|
||
|
20 10D-1 -0.00674 0.01553 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 -0.00999 -0.00991 -0.04246
|
||
|
22 10D-2 0.00000 0.00000 0.00342 -0.03461 -0.01971
|
||
|
23 11D 0 0.00000 0.00000 3.33098 1.74312 0.86385
|
||
|
24 11D+1 -0.73870 -1.42103 0.00000 0.00000 0.00000
|
||
|
25 11D-1 -3.11806 -2.30303 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 -2.27148 1.75626 3.02059
|
||
|
27 11D-2 0.00000 0.00000 4.61545 -1.81200 1.35599
|
||
|
28 12D 0 0.00000 0.00000 1.31350 0.68991 0.45485
|
||
|
29 12D+1 0.67934 -2.32273 0.00000 0.00000 0.00000
|
||
|
30 12D-1 -1.27265 -0.10103 0.00000 0.00000 0.00000
|
||
|
31 12D+2 0.00000 0.00000 -1.15218 0.59020 1.09370
|
||
|
32 12D-2 0.00000 0.00000 1.20147 -2.72336 0.24665
|
||
|
33 13F 0 -0.05992 -0.04126 0.00000 0.00000 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.01159 0.04973 0.10477
|
||
|
35 13F-1 0.00000 0.00000 0.08825 -0.10253 0.01534
|
||
|
36 13F+2 0.00433 -0.09080 0.00000 0.00000 0.00000
|
||
|
37 13F-2 -0.09187 -0.04723 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.13499 0.01907 0.02041
|
||
|
39 13F-3 0.00000 0.00000 -0.07942 0.00832 0.02853
|
||
|
40 14F 0 2.44687 0.81485 0.00000 0.00000 0.00000
|
||
|
41 14F+1 0.00000 0.00000 -0.54037 0.06030 0.39000
|
||
|
42 14F-1 0.00000 0.00000 1.80331 1.37552 0.00391
|
||
|
43 14F+2 -1.07472 3.94776 0.00000 0.00000 0.00000
|
||
|
44 14F-2 -0.41376 -1.77966 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 -1.51562 -0.73886 -1.31385
|
||
|
46 14F-3 0.00000 0.00000 -1.75209 -1.06724 -0.70231
|
||
|
47 2 O 1S 0.00000 0.00000 -0.00229 -0.00001 0.01509
|
||
|
48 2S 0.00000 0.00000 0.06405 -0.22069 -0.36759
|
||
|
49 3S 0.00000 0.00000 0.00243 -0.09846 -0.15330
|
||
|
50 4S 0.00000 0.00000 3.69663 6.37694 0.07997
|
||
|
51 5S 0.00000 0.00000 0.52127 8.05044 -0.99550
|
||
|
52 6PX 0.00000 0.00000 0.09634 0.08954 -0.11450
|
||
|
53 6PY 0.00000 0.00000 -0.03340 -0.03306 0.05764
|
||
|
54 6PZ -0.00617 0.01568 0.00000 0.00000 0.00000
|
||
|
55 7PX 0.00000 0.00000 0.43349 0.67030 -0.55148
|
||
|
56 7PY 0.00000 0.00000 -0.22835 -0.15890 0.59201
|
||
|
57 7PZ 0.07698 0.18516 0.00000 0.00000 0.00000
|
||
|
58 8PX 0.00000 0.00000 1.24977 -2.44922 1.15463
|
||
|
59 8PY 0.00000 0.00000 0.36322 7.00458 1.17755
|
||
|
60 8PZ -1.87412 3.69718 0.00000 0.00000 0.00000
|
||
|
61 9PX 0.00000 0.00000 0.30112 -0.29084 -0.26069
|
||
|
62 9PY 0.00000 0.00000 -0.18748 2.12428 0.68846
|
||
|
63 9PZ -0.52622 -0.09724 0.00000 0.00000 0.00000
|
||
|
64 10D 0 0.00000 0.00000 0.00154 0.00526 -0.00701
|
||
|
65 10D+1 0.00707 0.00087 0.00000 0.00000 0.00000
|
||
|
66 10D-1 0.00490 -0.00398 0.00000 0.00000 0.00000
|
||
|
67 10D+2 0.00000 0.00000 0.00277 0.00681 0.00438
|
||
|
68 10D-2 0.00000 0.00000 -0.00563 0.00125 -0.01035
|
||
|
69 11D 0 0.00000 0.00000 -0.02400 0.08999 -0.04972
|
||
|
70 11D+1 0.19746 0.00321 0.00000 0.00000 0.00000
|
||
|
71 11D-1 0.13454 0.25560 0.00000 0.00000 0.00000
|
||
|
72 11D+2 0.00000 0.00000 0.00111 -0.13481 0.16354
|
||
|
73 11D-2 0.00000 0.00000 -0.18246 0.03463 -0.23979
|
||
|
74 12D 0 0.00000 0.00000 0.21191 -0.16372 -0.31097
|
||
|
75 12D+1 -0.93879 -0.02792 0.00000 0.00000 0.00000
|
||
|
76 12D-1 -0.72706 1.52532 0.00000 0.00000 0.00000
|
||
|
77 12D+2 0.00000 0.00000 -0.28415 -2.22052 0.46090
|
||
|
78 12D-2 0.00000 0.00000 0.73367 0.84143 0.55011
|
||
|
79 13F 0 -0.01862 0.00144 0.00000 0.00000 0.00000
|
||
|
80 13F+1 0.00000 0.00000 0.00975 0.00885 -0.02727
|
||
|
81 13F-1 0.00000 0.00000 -0.00361 -0.00236 -0.00866
|
||
|
82 13F+2 0.00276 -0.01360 0.00000 0.00000 0.00000
|
||
|
83 13F-2 0.00541 0.01131 0.00000 0.00000 0.00000
|
||
|
84 13F+3 0.00000 0.00000 0.01588 -0.00775 0.02798
|
||
|
85 13F-3 0.00000 0.00000 0.00295 -0.01406 -0.02543
|
||
|
86 14F 0 0.18979 -0.03594 0.00000 0.00000 0.00000
|
||
|
87 14F+1 0.00000 0.00000 -0.11544 -0.04484 0.08374
|
||
|
88 14F-1 0.00000 0.00000 0.02435 -0.02435 0.16231
|
||
|
89 14F+2 -0.03088 0.08699 0.00000 0.00000 0.00000
|
||
|
90 14F-2 0.00706 -0.08305 0.00000 0.00000 0.00000
|
||
|
91 14F+3 0.00000 0.00000 -0.16456 0.02128 -0.12289
|
||
|
92 14F-3 0.00000 0.00000 -0.05452 0.05430 0.08115
|
||
|
93 3 H 1S 0.00000 0.00000 -0.03471 -0.09836 0.08033
|
||
|
94 2S 0.00000 0.00000 9.52756 -2.15219 -2.40681
|
||
|
95 3S 0.00000 0.00000 13.35401 -4.54211 -0.63888
|
||
|
96 4S 0.00000 0.00000 0.07509 -0.16718 0.35683
|
||
|
97 5PX 0.00000 0.00000 -0.01289 0.04381 -0.06944
|
||
|
98 5PY 0.00000 0.00000 -0.08748 -0.02806 -0.05081
|
||
|
99 5PZ -0.08391 0.05865 0.00000 0.00000 0.00000
|
||
|
100 6PX 0.00000 0.00000 5.08520 -1.75037 0.26839
|
||
|
101 6PY 0.00000 0.00000 2.10292 1.52241 2.72609
|
||
|
102 6PZ 2.35521 -2.45684 0.00000 0.00000 0.00000
|
||
|
103 7PX 0.00000 0.00000 3.92459 -1.23365 0.35724
|
||
|
104 7PY 0.00000 0.00000 0.20595 -0.20064 1.13204
|
||
|
105 7PZ 0.81166 -1.94520 0.00000 0.00000 0.00000
|
||
|
106 8D 0 0.00000 0.00000 -0.07524 0.03236 0.04367
|
||
|
107 8D+1 0.03160 -0.02141 0.00000 0.00000 0.00000
|
||
|
108 8D-1 -0.00539 0.01675 0.00000 0.00000 0.00000
|
||
|
109 8D+2 0.00000 0.00000 0.11581 -0.05602 0.01901
|
||
|
110 8D-2 0.00000 0.00000 -0.02435 0.03924 0.06915
|
||
|
111 9D 0 0.00000 0.00000 -0.75991 0.04570 -0.36647
|
||
|
112 9D+1 0.46919 -0.66772 0.00000 0.00000 0.00000
|
||
|
113 9D-1 -0.33749 0.80256 0.00000 0.00000 0.00000
|
||
|
114 9D+2 0.00000 0.00000 1.09340 -0.42568 0.54436
|
||
|
115 9D-2 0.00000 0.00000 0.81748 0.62238 0.88439
|
||
|
116 4 H 1S 0.00000 0.00000 -0.03489 -0.14259 0.10007
|
||
|
117 2S 0.00000 0.00000 -2.08823 1.86723 -1.17554
|
||
|
118 3S 0.00000 0.00000 -1.37357 -5.59368 3.68366
|
||
|
119 4S 0.00000 0.00000 -0.08884 0.19632 0.17042
|
||
|
120 5PX 0.00000 0.00000 -0.02761 -0.05067 0.11393
|
||
|
121 5PY 0.00000 0.00000 0.03751 0.07583 -0.00408
|
||
|
122 5PZ -0.01564 0.00533 0.00000 0.00000 0.00000
|
||
|
123 6PX 0.00000 0.00000 1.34238 1.01969 -1.51452
|
||
|
124 6PY 0.00000 0.00000 -0.79921 -2.40337 -0.46211
|
||
|
125 6PZ 0.96825 -0.70736 0.00000 0.00000 0.00000
|
||
|
126 7PX 0.00000 0.00000 0.83939 1.22226 -1.82660
|
||
|
127 7PY 0.00000 0.00000 0.01930 -2.48695 0.10041
|
||
|
128 7PZ 0.24872 -0.10735 0.00000 0.00000 0.00000
|
||
|
129 8D 0 0.00000 0.00000 0.05720 0.02905 0.04218
|
||
|
130 8D+1 -0.01837 0.00934 0.00000 0.00000 0.00000
|
||
|
131 8D-1 0.00434 0.04745 0.00000 0.00000 0.00000
|
||
|
132 8D+2 0.00000 0.00000 -0.00553 -0.05384 -0.04622
|
||
|
133 8D-2 0.00000 0.00000 0.02368 0.04365 0.01950
|
||
|
134 9D 0 0.00000 0.00000 0.11878 0.92838 -0.62153
|
||
|
135 9D+1 -0.20684 0.15807 0.00000 0.00000 0.00000
|
||
|
136 9D-1 0.25052 -0.69687 0.00000 0.00000 0.00000
|
||
|
137 9D+2 0.00000 0.00000 -0.50616 0.34280 1.03845
|
||
|
138 9D-2 0.00000 0.00000 -0.00964 1.02015 -0.50473
|
||
|
139 5 H 1S 0.07058 -0.01645 -0.01596 0.00625 0.01248
|
||
|
140 2S 3.78232 3.60202 -4.66295 -0.84111 -1.55867
|
||
|
141 3S 5.48757 9.87260 -5.97461 1.76058 -0.39914
|
||
|
142 4S 0.11542 -0.09037 -0.01606 0.16598 -0.07619
|
||
|
143 5PX -0.00626 0.02455 -0.02701 -0.03587 0.03917
|
||
|
144 5PY -0.02044 -0.08480 0.03241 -0.02472 -0.00199
|
||
|
145 5PZ 0.05988 0.00134 -0.01311 0.04457 0.03973
|
||
|
146 6PX 0.14903 -1.73188 2.42393 1.06032 -0.53222
|
||
|
147 6PY 0.30485 2.66987 -0.46363 0.86075 0.71972
|
||
|
148 6PZ -3.39469 -1.58861 1.73272 -0.90184 -0.09763
|
||
|
149 7PX -0.84503 -0.63401 1.97031 0.43955 -0.56648
|
||
|
150 7PY 0.12698 -0.54116 0.05940 1.04088 0.64758
|
||
|
151 7PZ -2.09559 -2.32142 1.13304 -1.06144 -0.45264
|
||
|
152 8D 0 0.05716 0.03299 -0.03282 0.02774 -0.01227
|
||
|
153 8D+1 0.05737 0.03617 -0.05242 0.00084 -0.01320
|
||
|
154 8D-1 0.03242 -0.01632 -0.00767 -0.00022 -0.02428
|
||
|
155 8D+2 0.01840 0.02006 -0.02002 -0.00610 0.02050
|
||
|
156 8D-2 0.00454 -0.00877 -0.02977 -0.02086 -0.01409
|
||
|
157 9D 0 0.72381 0.43177 -0.13080 0.69588 0.31048
|
||
|
158 9D+1 0.49764 0.60918 -0.89869 -0.16614 0.55481
|
||
|
159 9D-1 0.38161 -0.80068 0.28296 -0.52443 -0.02090
|
||
|
160 9D+2 0.18388 -0.00440 -0.26073 0.04159 0.51232
|
||
|
161 9D-2 -0.62615 -0.38092 -0.22794 -0.02758 -0.07842
|
||
|
162 6 H 1S -0.07058 0.01645 -0.01596 0.00625 0.01248
|
||
|
163 2S -3.78232 -3.60202 -4.66295 -0.84111 -1.55867
|
||
|
164 3S -5.48757 -9.87260 -5.97461 1.76058 -0.39914
|
||
|
165 4S -0.11542 0.09037 -0.01606 0.16598 -0.07619
|
||
|
166 5PX 0.00626 -0.02455 -0.02701 -0.03587 0.03917
|
||
|
167 5PY 0.02044 0.08480 0.03241 -0.02472 -0.00199
|
||
|
168 5PZ 0.05988 0.00134 0.01311 -0.04457 -0.03973
|
||
|
169 6PX -0.14903 1.73188 2.42393 1.06032 -0.53222
|
||
|
170 6PY -0.30485 -2.66987 -0.46363 0.86075 0.71972
|
||
|
171 6PZ -3.39469 -1.58861 -1.73272 0.90184 0.09763
|
||
|
172 7PX 0.84503 0.63401 1.97031 0.43955 -0.56648
|
||
|
173 7PY -0.12698 0.54116 0.05940 1.04088 0.64758
|
||
|
174 7PZ -2.09559 -2.32142 -1.13304 1.06144 0.45264
|
||
|
175 8D 0 -0.05716 -0.03299 -0.03282 0.02774 -0.01227
|
||
|
176 8D+1 0.05737 0.03617 0.05242 -0.00084 0.01320
|
||
|
177 8D-1 0.03242 -0.01632 0.00767 0.00022 0.02428
|
||
|
178 8D+2 -0.01840 -0.02006 -0.02002 -0.00610 0.02050
|
||
|
179 8D-2 -0.00454 0.00877 -0.02977 -0.02086 -0.01409
|
||
|
180 9D 0 -0.72381 -0.43177 -0.13080 0.69588 0.31048
|
||
|
181 9D+1 0.49764 0.60918 0.89869 0.16614 -0.55481
|
||
|
182 9D-1 0.38161 -0.80068 -0.28296 0.52443 0.02090
|
||
|
183 9D+2 -0.18388 0.00440 -0.26073 0.04159 0.51232
|
||
|
184 9D-2 0.62615 0.38092 -0.22794 -0.02758 -0.07842
|
||
|
101 102 103 104 105
|
||
|
V V V V V
|
||
|
Eigenvalues -- 2.16074 2.17463 2.37728 2.47589 2.48057
|
||
|
1 1 C 1S 0.00000 0.00700 0.06036 0.00000 -0.00178
|
||
|
2 2S 0.00000 -0.17052 -0.64866 0.00000 -0.77148
|
||
|
3 3S 0.00000 -0.20410 -0.71274 0.00000 -0.89069
|
||
|
4 4S 0.00000 3.48144 12.27291 0.00000 4.82398
|
||
|
5 5S 0.00000 -0.24829 2.19572 0.00000 0.76853
|
||
|
6 6PX 0.00000 0.06761 -0.00530 0.00000 -0.03166
|
||
|
7 6PY 0.00000 -0.00485 0.17564 0.00000 -0.22008
|
||
|
8 6PZ -0.05956 0.00000 0.00000 0.03081 0.00000
|
||
|
9 7PX 0.00000 4.39073 0.17284 0.00000 -0.22373
|
||
|
10 7PY 0.00000 -0.55679 -1.64473 0.00000 1.11639
|
||
|
11 7PZ -4.58838 0.00000 0.00000 0.57294 0.00000
|
||
|
12 8PX 0.00000 3.69224 -0.78889 0.00000 0.34392
|
||
|
13 8PY 0.00000 0.31517 2.32080 0.00000 -0.74244
|
||
|
14 8PZ -5.91379 0.00000 0.00000 1.24557 0.00000
|
||
|
15 9PX 0.00000 -0.59526 0.25484 0.00000 0.01626
|
||
|
16 9PY 0.00000 0.18531 0.06590 0.00000 -0.14025
|
||
|
17 9PZ 0.74518 0.00000 0.00000 0.20236 0.00000
|
||
|
18 10D 0 0.00000 0.01246 -0.06186 0.00000 0.05316
|
||
|
19 10D+1 -0.01618 0.00000 0.00000 0.02204 0.00000
|
||
|
20 10D-1 -0.00555 0.00000 0.00000 0.01039 0.00000
|
||
|
21 10D+2 0.00000 -0.01630 -0.10510 0.00000 0.12469
|
||
|
22 10D-2 0.00000 0.00622 0.00456 0.00000 -0.00487
|
||
|
23 11D 0 0.00000 5.68893 0.11327 0.00000 -1.09386
|
||
|
24 11D+1 -7.39454 0.00000 0.00000 0.39163 0.00000
|
||
|
25 11D-1 -1.64403 0.00000 0.00000 0.08888 0.00000
|
||
|
26 11D+2 0.00000 -3.24391 0.71217 0.00000 -0.47903
|
||
|
27 11D-2 0.00000 -0.17732 0.24851 0.00000 0.12614
|
||
|
28 12D 0 0.00000 2.08503 -0.71393 0.00000 -1.37900
|
||
|
29 12D+1 -3.64505 0.00000 0.00000 -0.56935 0.00000
|
||
|
30 12D-1 -0.16819 0.00000 0.00000 0.03129 0.00000
|
||
|
31 12D+2 0.00000 -0.90081 1.37664 0.00000 -0.42310
|
||
|
32 12D-2 0.00000 -1.00259 0.37391 0.00000 1.40606
|
||
|
33 13F 0 -0.02877 0.00000 0.00000 -0.09473 0.00000
|
||
|
34 13F+1 0.00000 0.01563 0.08636 0.00000 0.12947
|
||
|
35 13F-1 0.00000 0.16065 0.08103 0.00000 0.13869
|
||
|
36 13F+2 -0.00471 0.00000 0.00000 -0.04258 0.00000
|
||
|
37 13F-2 -0.16850 0.00000 0.00000 0.08478 0.00000
|
||
|
38 13F+3 0.00000 0.00786 -0.04957 0.00000 -0.09653
|
||
|
39 13F-3 0.00000 -0.06094 0.03586 0.00000 0.13285
|
||
|
40 14F 0 -0.33204 0.00000 0.00000 1.70172 0.00000
|
||
|
41 14F+1 0.00000 0.43039 0.81859 0.00000 -0.14394
|
||
|
42 14F-1 0.00000 0.86382 0.45414 0.00000 0.89854
|
||
|
43 14F+2 -0.61354 0.00000 0.00000 -0.79392 0.00000
|
||
|
44 14F-2 -2.04878 0.00000 0.00000 -0.10030 0.00000
|
||
|
45 14F+3 0.00000 1.30354 -0.06881 0.00000 -0.59427
|
||
|
46 14F-3 0.00000 -0.46944 0.72030 0.00000 0.09165
|
||
|
47 2 O 1S 0.00000 0.00643 0.00751 0.00000 -0.00510
|
||
|
48 2S 0.00000 -0.12274 0.45080 0.00000 0.47531
|
||
|
49 3S 0.00000 -0.03524 0.20710 0.00000 0.18511
|
||
|
50 4S 0.00000 -2.87863 -4.15178 0.00000 -0.14379
|
||
|
51 5S 0.00000 0.56492 -2.72750 0.00000 -1.71133
|
||
|
52 6PX 0.00000 -0.10039 0.04170 0.00000 0.09479
|
||
|
53 6PY 0.00000 0.04280 0.00209 0.00000 -0.05432
|
||
|
54 6PZ -0.02246 0.00000 0.00000 0.01616 0.00000
|
||
|
55 7PX 0.00000 -0.37013 -0.21388 0.00000 0.63717
|
||
|
56 7PY 0.00000 0.26618 0.06258 0.00000 -0.69504
|
||
|
57 7PZ -0.14323 0.00000 0.00000 0.06845 0.00000
|
||
|
58 8PX 0.00000 0.42098 -1.53977 0.00000 -0.30818
|
||
|
59 8PY 0.00000 -1.85980 -1.30477 0.00000 1.13300
|
||
|
60 8PZ -0.81828 0.00000 0.00000 -0.57288 0.00000
|
||
|
61 9PX 0.00000 0.28327 -0.28199 0.00000 -0.11733
|
||
|
62 9PY 0.00000 0.06470 -0.56952 0.00000 -0.38374
|
||
|
63 9PZ -0.79413 0.00000 0.00000 -0.11701 0.00000
|
||
|
64 10D 0 0.00000 -0.00114 -0.01568 0.00000 -0.00241
|
||
|
65 10D+1 0.00173 0.00000 0.00000 -0.00879 0.00000
|
||
|
66 10D-1 0.00030 0.00000 0.00000 0.00369 0.00000
|
||
|
67 10D+2 0.00000 -0.00509 -0.02927 0.00000 -0.00245
|
||
|
68 10D-2 0.00000 0.00425 -0.00913 0.00000 0.00880
|
||
|
69 11D 0 0.00000 -0.00232 -0.46926 0.00000 -0.36172
|
||
|
70 11D+1 -0.19286 0.00000 0.00000 -0.87110 0.00000
|
||
|
71 11D-1 -0.25803 0.00000 0.00000 0.32719 0.00000
|
||
|
72 11D+2 0.00000 0.09587 -0.37218 0.00000 0.86279
|
||
|
73 11D-2 0.00000 0.26813 0.37729 0.00000 0.16898
|
||
|
74 12D 0 0.00000 0.06366 1.43126 0.00000 0.86574
|
||
|
75 12D+1 -0.20922 0.00000 0.00000 0.60831 0.00000
|
||
|
76 12D-1 -0.04155 0.00000 0.00000 -0.32672 0.00000
|
||
|
77 12D+2 0.00000 0.74688 0.88140 0.00000 -1.70239
|
||
|
78 12D-2 0.00000 -0.35765 0.55106 0.00000 0.43086
|
||
|
79 13F 0 0.00755 0.00000 0.00000 0.04430 0.00000
|
||
|
80 13F+1 0.00000 -0.01707 0.03804 0.00000 -0.08520
|
||
|
81 13F-1 0.00000 -0.00427 -0.06364 0.00000 0.00128
|
||
|
82 13F+2 0.01270 0.00000 0.00000 -0.07131 0.00000
|
||
|
83 13F-2 -0.00328 0.00000 0.00000 -0.02643 0.00000
|
||
|
84 13F+3 0.00000 -0.01390 -0.02592 0.00000 0.00255
|
||
|
85 13F-3 0.00000 -0.00093 -0.03629 0.00000 0.04874
|
||
|
86 14F 0 0.00545 0.00000 0.00000 -0.49436 0.00000
|
||
|
87 14F+1 0.00000 0.10751 -0.18154 0.00000 0.75214
|
||
|
88 14F-1 0.00000 0.09680 0.57496 0.00000 0.12543
|
||
|
89 14F+2 -0.05948 0.00000 0.00000 0.75024 0.00000
|
||
|
90 14F-2 -0.03516 0.00000 0.00000 0.16575 0.00000
|
||
|
91 14F+3 0.00000 0.13564 0.15389 0.00000 0.02168
|
||
|
92 14F-3 0.00000 0.05713 0.86846 0.00000 -0.41243
|
||
|
93 3 H 1S 0.00000 -0.07473 0.02073 0.00000 0.02567
|
||
|
94 2S 0.00000 8.32333 -2.42447 0.00000 -1.81406
|
||
|
95 3S 0.00000 9.12374 -4.85857 0.00000 0.41157
|
||
|
96 4S 0.00000 -0.19527 0.06213 0.00000 -0.05228
|
||
|
97 5PX 0.00000 0.01831 -0.05508 0.00000 -0.04736
|
||
|
98 5PY 0.00000 0.04949 0.01669 0.00000 -0.00934
|
||
|
99 5PZ 0.10029 0.00000 0.00000 -0.02273 0.00000
|
||
|
100 6PX 0.00000 3.62211 0.22119 0.00000 -0.33823
|
||
|
101 6PY 0.00000 -2.73143 -0.04028 0.00000 0.52937
|
||
|
102 6PZ -3.49339 0.00000 0.00000 1.24503 0.00000
|
||
|
103 7PX 0.00000 2.70032 -0.43750 0.00000 0.44672
|
||
|
104 7PY 0.00000 -1.87700 0.38307 0.00000 0.46177
|
||
|
105 7PZ -3.21590 0.00000 0.00000 -0.22001 0.00000
|
||
|
106 8D 0 0.00000 -0.04134 0.01430 0.00000 0.05296
|
||
|
107 8D+1 -0.06463 0.00000 0.00000 0.00755 0.00000
|
||
|
108 8D-1 0.02603 0.00000 0.00000 0.02124 0.00000
|
||
|
109 8D+2 0.00000 0.06685 -0.02200 0.00000 -0.09312
|
||
|
110 8D-2 0.00000 -0.06617 0.03608 0.00000 0.03528
|
||
|
111 9D 0 0.00000 -0.49758 -0.22023 0.00000 -0.18776
|
||
|
112 9D+1 -1.80341 0.00000 0.00000 0.17112 0.00000
|
||
|
113 9D-1 0.24279 0.00000 0.00000 -0.37772 0.00000
|
||
|
114 9D+2 0.00000 0.49110 0.50641 0.00000 0.10416
|
||
|
115 9D-2 0.00000 -1.05746 -0.11127 0.00000 -0.14112
|
||
|
116 4 H 1S 0.00000 0.08801 -0.13159 0.00000 0.01862
|
||
|
117 2S 0.00000 0.34218 2.93989 0.00000 -0.01673
|
||
|
118 3S 0.00000 0.20035 1.13487 0.00000 -1.43276
|
||
|
119 4S 0.00000 0.25886 -0.14722 0.00000 -0.28318
|
||
|
120 5PX 0.00000 0.05432 -0.10603 0.00000 0.00372
|
||
|
121 5PY 0.00000 -0.04187 -0.01311 0.00000 0.04804
|
||
|
122 5PZ -0.00433 0.00000 0.00000 -0.07685 0.00000
|
||
|
123 6PX 0.00000 -1.19732 -0.65688 0.00000 1.65226
|
||
|
124 6PY 0.00000 0.65053 -0.18194 0.00000 -1.31579
|
||
|
125 6PZ 0.32311 0.00000 0.00000 0.18844 0.00000
|
||
|
126 7PX 0.00000 -0.22585 -0.23595 0.00000 1.16312
|
||
|
127 7PY 0.00000 0.30578 -0.32898 0.00000 -0.62734
|
||
|
128 7PZ 0.78026 0.00000 0.00000 0.12810 0.00000
|
||
|
129 8D 0 0.00000 -0.02248 -0.08065 0.00000 0.02805
|
||
|
130 8D+1 -0.01229 0.00000 0.00000 0.08311 0.00000
|
||
|
131 8D-1 -0.02057 0.00000 0.00000 -0.03491 0.00000
|
||
|
132 8D+2 0.00000 0.02813 0.11629 0.00000 -0.07836
|
||
|
133 8D-2 0.00000 -0.00175 0.02351 0.00000 -0.00044
|
||
|
134 9D 0 0.00000 -0.42279 0.25442 0.00000 0.36438
|
||
|
135 9D+1 -0.24236 0.00000 0.00000 -0.52010 0.00000
|
||
|
136 9D-1 0.23221 0.00000 0.00000 0.11700 0.00000
|
||
|
137 9D+2 0.00000 0.20883 -0.11360 0.00000 -0.23778
|
||
|
138 9D-2 0.00000 -0.34268 0.21911 0.00000 0.93353
|
||
|
139 5 H 1S -0.11332 0.07953 0.09413 0.05313 0.04171
|
||
|
140 2S 9.24440 -4.69090 -2.37930 -0.86259 -1.29638
|
||
|
141 3S 12.01435 -5.39191 -0.95759 -0.34066 0.18362
|
||
|
142 4S -0.30764 0.01519 -0.16999 -0.15809 0.08655
|
||
|
143 5PX -0.07225 -0.04501 0.03285 -0.01487 0.04053
|
||
|
144 5PY 0.01892 -0.02044 0.03495 -0.00066 0.03049
|
||
|
145 5PZ -0.00806 0.07543 0.04747 0.00895 0.04331
|
||
|
146 6PX 0.18822 2.88975 -0.29363 1.07134 0.10319
|
||
|
147 6PY -2.10554 1.67522 0.03763 0.37059 -0.59293
|
||
|
148 6PZ -3.92563 -0.07470 -0.09232 -0.35732 0.32683
|
||
|
149 7PX -0.10649 2.39251 -0.81303 0.50837 -0.48661
|
||
|
150 7PY -1.61320 1.35409 -0.28790 0.08341 -0.97256
|
||
|
151 7PZ -3.34935 0.13023 0.26540 -0.14103 0.53185
|
||
|
152 8D 0 0.06918 0.00965 -0.00622 -0.01078 -0.07871
|
||
|
153 8D+1 0.04244 -0.06228 -0.01882 -0.01374 -0.07669
|
||
|
154 8D-1 0.07653 -0.03953 -0.04177 0.00047 -0.02731
|
||
|
155 8D+2 -0.01845 -0.00669 0.01266 -0.00241 -0.03590
|
||
|
156 8D-2 0.02398 -0.04119 -0.01340 -0.00112 -0.02346
|
||
|
157 9D 0 0.93111 1.00442 0.25944 -0.02792 0.00404
|
||
|
158 9D+1 0.01337 -0.75191 0.51394 0.03180 0.18846
|
||
|
159 9D-1 0.66511 -0.25357 0.15500 0.17716 0.34582
|
||
|
160 9D+2 -0.45730 -0.39850 -0.01162 -0.01273 0.00987
|
||
|
161 9D-2 0.05911 -0.48259 0.14252 -0.35937 0.11988
|
||
|
162 6 H 1S 0.11332 0.07953 0.09413 -0.05313 0.04171
|
||
|
163 2S -9.24440 -4.69090 -2.37930 0.86259 -1.29638
|
||
|
164 3S -12.01435 -5.39191 -0.95759 0.34066 0.18362
|
||
|
165 4S 0.30764 0.01519 -0.16999 0.15809 0.08655
|
||
|
166 5PX 0.07225 -0.04501 0.03285 0.01487 0.04053
|
||
|
167 5PY -0.01892 -0.02044 0.03495 0.00066 0.03049
|
||
|
168 5PZ -0.00806 -0.07543 -0.04747 0.00895 -0.04331
|
||
|
169 6PX -0.18822 2.88975 -0.29363 -1.07134 0.10319
|
||
|
170 6PY 2.10554 1.67522 0.03763 -0.37059 -0.59293
|
||
|
171 6PZ -3.92563 0.07470 0.09232 -0.35732 -0.32683
|
||
|
172 7PX 0.10649 2.39251 -0.81303 -0.50837 -0.48661
|
||
|
173 7PY 1.61320 1.35409 -0.28790 -0.08341 -0.97256
|
||
|
174 7PZ -3.34935 -0.13023 -0.26540 -0.14103 -0.53185
|
||
|
175 8D 0 -0.06918 0.00965 -0.00622 0.01078 -0.07871
|
||
|
176 8D+1 0.04244 0.06228 0.01882 -0.01374 0.07669
|
||
|
177 8D-1 0.07653 0.03953 0.04177 0.00047 0.02731
|
||
|
178 8D+2 0.01845 -0.00669 0.01266 0.00241 -0.03590
|
||
|
179 8D-2 -0.02398 -0.04119 -0.01340 0.00112 -0.02346
|
||
|
180 9D 0 -0.93111 1.00442 0.25944 0.02792 0.00404
|
||
|
181 9D+1 0.01337 0.75191 -0.51394 0.03180 -0.18846
|
||
|
182 9D-1 0.66511 0.25357 -0.15500 0.17716 -0.34582
|
||
|
183 9D+2 0.45730 -0.39850 -0.01162 0.01273 0.00987
|
||
|
184 9D-2 -0.05911 -0.48259 0.14252 0.35937 0.11988
|
||
|
106 107 108 109 110
|
||
|
V V V V V
|
||
|
Eigenvalues -- 2.51169 2.55297 2.58399 2.72880 2.75650
|
||
|
1 1 C 1S 0.00000 -0.03403 -0.05788 0.00487 0.00000
|
||
|
2 2S 0.00000 1.15901 0.00656 -0.86195 0.00000
|
||
|
3 3S 0.00000 1.22975 -0.65387 -1.19059 0.00000
|
||
|
4 4S 0.00000 -2.99260 34.29122 25.59476 0.00000
|
||
|
5 5S 0.00000 -2.83613 4.08218 2.55169 0.00000
|
||
|
6 6PX 0.00000 -0.01905 0.01102 0.04714 0.00000
|
||
|
7 6PY 0.00000 0.16069 -0.08817 -0.20889 0.00000
|
||
|
8 6PZ -0.03246 0.00000 0.00000 0.00000 -0.03256
|
||
|
9 7PX 0.00000 0.57007 -0.53653 -0.39786 0.00000
|
||
|
10 7PY 0.00000 1.14792 0.69208 -0.18360 0.00000
|
||
|
11 7PZ 1.17677 0.00000 0.00000 0.00000 -0.39048
|
||
|
12 8PX 0.00000 -1.77112 1.06935 -2.15171 0.00000
|
||
|
13 8PY 0.00000 0.58923 -0.73174 -2.25740 0.00000
|
||
|
14 8PZ 4.52800 0.00000 0.00000 0.00000 0.92809
|
||
|
15 9PX 0.00000 0.06134 -0.12981 0.04235 0.00000
|
||
|
16 9PY 0.00000 0.09591 -0.42231 -0.12283 0.00000
|
||
|
17 9PZ 0.72074 0.00000 0.00000 0.00000 -0.09596
|
||
|
18 10D 0 0.00000 -0.03964 0.10556 0.03442 0.00000
|
||
|
19 10D+1 0.00537 0.00000 0.00000 0.00000 -0.06061
|
||
|
20 10D-1 0.06356 0.00000 0.00000 0.00000 0.04032
|
||
|
21 10D+2 0.00000 -0.03537 0.15367 0.13170 0.00000
|
||
|
22 10D-2 0.00000 0.02294 -0.03400 0.04136 0.00000
|
||
|
23 11D 0 0.00000 1.62180 1.14886 -0.50667 0.00000
|
||
|
24 11D+1 -0.42342 0.00000 0.00000 0.00000 -1.08126
|
||
|
25 11D-1 0.70803 0.00000 0.00000 0.00000 0.40332
|
||
|
26 11D+2 0.00000 3.33556 1.85549 -0.06561 0.00000
|
||
|
27 11D-2 0.00000 0.82499 0.02890 -0.82855 0.00000
|
||
|
28 12D 0 0.00000 -0.66308 0.27821 -0.68153 0.00000
|
||
|
29 12D+1 0.46115 0.00000 0.00000 0.00000 -0.03680
|
||
|
30 12D-1 1.09537 0.00000 0.00000 0.00000 -0.22630
|
||
|
31 12D+2 0.00000 1.16091 -0.50387 -0.05530 0.00000
|
||
|
32 12D-2 0.00000 0.82358 -1.29675 -2.21969 0.00000
|
||
|
33 13F 0 -0.08657 0.00000 0.00000 0.00000 -0.00423
|
||
|
34 13F+1 0.00000 -0.10097 0.30439 0.08695 0.00000
|
||
|
35 13F-1 0.00000 -0.03775 0.27804 0.05477 0.00000
|
||
|
36 13F+2 -0.12555 0.00000 0.00000 0.00000 0.07052
|
||
|
37 13F-2 0.01152 0.00000 0.00000 0.00000 -0.10114
|
||
|
38 13F+3 0.00000 -0.08471 -0.07102 -0.08396 0.00000
|
||
|
39 13F-3 0.00000 -0.08527 0.31126 0.18218 0.00000
|
||
|
40 14F 0 -0.11746 0.00000 0.00000 0.00000 -0.19975
|
||
|
41 14F+1 0.00000 1.01170 2.65812 1.50013 0.00000
|
||
|
42 14F-1 0.00000 -1.15033 0.15634 1.15691 0.00000
|
||
|
43 14F+2 0.18065 0.00000 0.00000 0.00000 -0.92438
|
||
|
44 14F-2 0.16806 0.00000 0.00000 0.00000 1.78945
|
||
|
45 14F+3 0.00000 0.34013 -0.77346 -0.88892 0.00000
|
||
|
46 14F-3 0.00000 -1.78217 -0.35497 0.14150 0.00000
|
||
|
47 2 O 1S 0.00000 -0.01532 -0.02369 -0.00539 0.00000
|
||
|
48 2S 0.00000 0.02077 1.33343 0.08628 0.00000
|
||
|
49 3S 0.00000 -0.09660 0.66523 -0.01536 0.00000
|
||
|
50 4S 0.00000 11.40878 -12.64562 0.76012 0.00000
|
||
|
51 5S 0.00000 6.75823 -3.27314 2.61542 0.00000
|
||
|
52 6PX 0.00000 0.06408 0.01953 0.00094 0.00000
|
||
|
53 6PY 0.00000 0.12440 0.02566 0.05499 0.00000
|
||
|
54 6PZ 0.09769 0.00000 0.00000 0.00000 0.02535
|
||
|
55 7PX 0.00000 0.40051 -1.03449 0.53796 0.00000
|
||
|
56 7PY 0.00000 0.81567 0.50021 -0.23764 0.00000
|
||
|
57 7PZ 0.19276 0.00000 0.00000 0.00000 -0.02959
|
||
|
58 8PX 0.00000 5.63144 -5.67341 6.33913 0.00000
|
||
|
59 8PY 0.00000 2.25402 -2.39784 -6.66028 0.00000
|
||
|
60 8PZ -0.47235 0.00000 0.00000 0.00000 1.27489
|
||
|
61 9PX 0.00000 0.19408 0.00504 0.32505 0.00000
|
||
|
62 9PY 0.00000 1.13631 -0.33618 0.27403 0.00000
|
||
|
63 9PZ -0.33091 0.00000 0.00000 0.00000 0.32190
|
||
|
64 10D 0 0.00000 0.02286 -0.00295 0.01483 0.00000
|
||
|
65 10D+1 -0.00172 0.00000 0.00000 0.00000 0.00220
|
||
|
66 10D-1 0.00866 0.00000 0.00000 0.00000 -0.00102
|
||
|
67 10D+2 0.00000 0.01102 -0.00165 -0.02623 0.00000
|
||
|
68 10D-2 0.00000 0.01844 -0.00349 0.01765 0.00000
|
||
|
69 11D 0 0.00000 -0.95777 0.71825 0.13176 0.00000
|
||
|
70 11D+1 0.50820 0.00000 0.00000 0.00000 0.86530
|
||
|
71 11D-1 0.84342 0.00000 0.00000 0.00000 -0.29033
|
||
|
72 11D+2 0.00000 -0.17646 -0.58889 0.86006 0.00000
|
||
|
73 11D-2 0.00000 0.18706 0.22126 -0.58322 0.00000
|
||
|
74 12D 0 0.00000 -0.74899 0.45414 -1.17363 0.00000
|
||
|
75 12D+1 -0.22551 0.00000 0.00000 0.00000 1.62161
|
||
|
76 12D-1 -1.58412 0.00000 0.00000 0.00000 -0.03052
|
||
|
77 12D+2 0.00000 0.78368 -1.57783 2.76894 0.00000
|
||
|
78 12D-2 0.00000 -0.54887 -0.09751 -1.64225 0.00000
|
||
|
79 13F 0 -0.06373 0.00000 0.00000 0.00000 0.05622
|
||
|
80 13F+1 0.00000 0.00662 0.08087 0.03924 0.00000
|
||
|
81 13F-1 0.00000 -0.01886 0.02311 -0.01369 0.00000
|
||
|
82 13F+2 -0.06066 0.00000 0.00000 0.00000 -0.02721
|
||
|
83 13F-2 0.01963 0.00000 0.00000 0.00000 -0.08975
|
||
|
84 13F+3 0.00000 -0.02888 -0.03573 -0.02597 0.00000
|
||
|
85 13F-3 0.00000 0.02698 0.10265 0.00791 0.00000
|
||
|
86 14F 0 0.55927 0.00000 0.00000 0.00000 -0.69792
|
||
|
87 14F+1 0.00000 -0.31643 -0.05235 -0.96461 0.00000
|
||
|
88 14F-1 0.00000 0.06495 -0.24367 0.50948 0.00000
|
||
|
89 14F+2 0.72478 0.00000 0.00000 0.00000 0.52175
|
||
|
90 14F-2 -0.19298 0.00000 0.00000 0.00000 1.05367
|
||
|
91 14F+3 0.00000 0.41372 -0.36358 0.90226 0.00000
|
||
|
92 14F-3 0.00000 -0.79399 -0.13910 -0.44129 0.00000
|
||
|
93 3 H 1S 0.00000 0.02092 0.30954 0.09971 0.00000
|
||
|
94 2S 0.00000 0.06821 -7.53321 -5.36220 0.00000
|
||
|
95 3S 0.00000 -4.13359 -5.34099 -9.23756 0.00000
|
||
|
96 4S 0.00000 0.22477 -0.44131 -0.12837 0.00000
|
||
|
97 5PX 0.00000 0.03798 -0.06207 -0.06925 0.00000
|
||
|
98 5PY 0.00000 -0.06163 -0.02506 -0.00773 0.00000
|
||
|
99 5PZ 0.02645 0.00000 0.00000 0.00000 0.02990
|
||
|
100 6PX 0.00000 0.02631 -1.42499 -0.64621 0.00000
|
||
|
101 6PY 0.00000 1.74682 1.75271 0.45819 0.00000
|
||
|
102 6PZ -0.66049 0.00000 0.00000 0.00000 0.19834
|
||
|
103 7PX 0.00000 -1.07094 -1.40978 -1.73680 0.00000
|
||
|
104 7PY 0.00000 1.95430 -0.13360 -0.19966 0.00000
|
||
|
105 7PZ -0.34944 0.00000 0.00000 0.00000 -0.05166
|
||
|
106 8D 0 0.00000 -0.03007 0.08075 0.07571 0.00000
|
||
|
107 8D+1 0.00965 0.00000 0.00000 0.00000 0.01098
|
||
|
108 8D-1 0.00681 0.00000 0.00000 0.00000 -0.04943
|
||
|
109 8D+2 0.00000 0.09690 -0.08793 -0.10269 0.00000
|
||
|
110 8D-2 0.00000 -0.01439 0.06426 0.05492 0.00000
|
||
|
111 9D 0 0.00000 0.67765 0.31644 -0.20736 0.00000
|
||
|
112 9D+1 -0.21604 0.00000 0.00000 0.00000 -0.12279
|
||
|
113 9D-1 0.04631 0.00000 0.00000 0.00000 0.47001
|
||
|
114 9D+2 0.00000 0.24024 0.54147 0.38363 0.00000
|
||
|
115 9D-2 0.00000 0.57952 -0.03945 -0.55027 0.00000
|
||
|
116 4 H 1S 0.00000 0.09961 -0.30674 0.38111 0.00000
|
||
|
117 2S 0.00000 -6.96614 8.57378 -10.97667 0.00000
|
||
|
118 3S 0.00000 -1.81469 -0.63949 -6.69702 0.00000
|
||
|
119 4S 0.00000 0.17344 -0.18996 -0.19066 0.00000
|
||
|
120 5PX 0.00000 0.10574 -0.25280 0.22753 0.00000
|
||
|
121 5PY 0.00000 -0.01037 0.05271 -0.08876 0.00000
|
||
|
122 5PZ 0.00454 0.00000 0.00000 0.00000 0.04754
|
||
|
123 6PX 0.00000 1.30243 -2.19322 1.75739 0.00000
|
||
|
124 6PY 0.00000 -0.72796 1.75275 -1.05720 0.00000
|
||
|
125 6PZ -0.29773 0.00000 0.00000 0.00000 -1.68279
|
||
|
126 7PX 0.00000 0.27299 0.25202 0.78689 0.00000
|
||
|
127 7PY 0.00000 0.00152 -0.11431 -1.31948 0.00000
|
||
|
128 7PZ -0.34775 0.00000 0.00000 0.00000 -0.92541
|
||
|
129 8D 0 0.00000 -0.02382 -0.16286 0.02921 0.00000
|
||
|
130 8D+1 0.05513 0.00000 0.00000 0.00000 0.03637
|
||
|
131 8D-1 0.01712 0.00000 0.00000 0.00000 0.01905
|
||
|
132 8D+2 0.00000 -0.05820 0.25606 -0.03180 0.00000
|
||
|
133 8D-2 0.00000 -0.01511 -0.24477 0.05253 0.00000
|
||
|
134 9D 0 0.00000 -0.22621 0.31782 -0.07359 0.00000
|
||
|
135 9D+1 0.16983 0.00000 0.00000 0.00000 0.59947
|
||
|
136 9D-1 -0.10321 0.00000 0.00000 0.00000 -0.51464
|
||
|
137 9D+2 0.00000 0.18062 -0.16815 0.52489 0.00000
|
||
|
138 9D-2 0.00000 0.07785 -0.45491 -0.29749 0.00000
|
||
|
139 5 H 1S 0.14086 0.02420 0.24443 -0.02360 -0.01138
|
||
|
140 2S -1.41897 -0.18239 -7.07341 -3.83577 -0.14285
|
||
|
141 3S -3.88197 0.19047 -6.25066 -1.13050 -0.37484
|
||
|
142 4S -0.53148 -0.00954 -0.09186 -0.11164 0.09591
|
||
|
143 5PX -0.01370 -0.00413 0.02431 0.02031 -0.01540
|
||
|
144 5PY 0.02123 -0.03761 -0.02474 -0.00719 0.04075
|
||
|
145 5PZ -0.00143 -0.05529 0.07649 0.02166 0.00482
|
||
|
146 6PX 0.40444 -0.11670 0.46750 0.21127 0.21074
|
||
|
147 6PY -0.53498 1.65373 1.72527 0.13266 -1.09903
|
||
|
148 6PZ 0.39782 0.38459 0.72173 0.06869 -0.02452
|
||
|
149 7PX 0.59588 -0.42568 0.92259 -0.05626 0.31565
|
||
|
150 7PY -0.61594 0.88412 1.26026 0.51044 -0.02952
|
||
|
151 7PZ 0.60956 0.79368 0.82253 -0.29538 0.03147
|
||
|
152 8D 0 0.01233 0.04971 -0.07074 -0.06418 0.00170
|
||
|
153 8D+1 -0.01621 0.04462 -0.07867 -0.07248 0.02395
|
||
|
154 8D-1 -0.01751 0.03830 -0.05561 -0.02898 0.00724
|
||
|
155 8D+2 0.05422 0.01201 -0.01400 -0.02681 0.00042
|
||
|
156 8D-2 -0.01266 0.01936 -0.01996 -0.05653 0.03275
|
||
|
157 9D 0 -0.23356 -0.08179 0.50593 0.35697 -0.01607
|
||
|
158 9D+1 -0.13574 -0.35865 0.01170 0.19146 -0.15457
|
||
|
159 9D-1 0.24677 -0.68569 0.15683 0.29848 0.37160
|
||
|
160 9D+2 -0.54184 0.65211 0.55609 0.19960 0.04858
|
||
|
161 9D-2 0.11519 -0.17293 0.16225 0.63441 -0.25585
|
||
|
162 6 H 1S -0.14086 0.02420 0.24443 -0.02360 0.01138
|
||
|
163 2S 1.41897 -0.18239 -7.07341 -3.83577 0.14285
|
||
|
164 3S 3.88197 0.19047 -6.25066 -1.13050 0.37484
|
||
|
165 4S 0.53148 -0.00954 -0.09186 -0.11164 -0.09591
|
||
|
166 5PX 0.01370 -0.00413 0.02431 0.02031 0.01540
|
||
|
167 5PY -0.02123 -0.03761 -0.02474 -0.00719 -0.04075
|
||
|
168 5PZ -0.00143 0.05529 -0.07649 -0.02166 0.00482
|
||
|
169 6PX -0.40444 -0.11670 0.46750 0.21127 -0.21074
|
||
|
170 6PY 0.53498 1.65373 1.72527 0.13266 1.09903
|
||
|
171 6PZ 0.39782 -0.38459 -0.72173 -0.06869 -0.02452
|
||
|
172 7PX -0.59588 -0.42568 0.92259 -0.05626 -0.31565
|
||
|
173 7PY 0.61594 0.88412 1.26026 0.51044 0.02952
|
||
|
174 7PZ 0.60956 -0.79368 -0.82253 0.29538 0.03147
|
||
|
175 8D 0 -0.01233 0.04971 -0.07074 -0.06418 -0.00170
|
||
|
176 8D+1 -0.01621 -0.04462 0.07867 0.07248 0.02395
|
||
|
177 8D-1 -0.01751 -0.03830 0.05561 0.02898 0.00724
|
||
|
178 8D+2 -0.05422 0.01201 -0.01400 -0.02681 -0.00042
|
||
|
179 8D-2 0.01266 0.01936 -0.01996 -0.05653 -0.03275
|
||
|
180 9D 0 0.23356 -0.08179 0.50593 0.35697 0.01607
|
||
|
181 9D+1 -0.13574 0.35865 -0.01170 -0.19146 -0.15457
|
||
|
182 9D-1 0.24677 0.68569 -0.15683 -0.29848 0.37160
|
||
|
183 9D+2 0.54184 0.65211 0.55609 0.19960 -0.04858
|
||
|
184 9D-2 -0.11519 -0.17293 0.16225 0.63441 0.25585
|
||
|
111 112 113 114 115
|
||
|
V V V V V
|
||
|
Eigenvalues -- 2.78315 2.84042 2.88988 2.94246 2.97979
|
||
|
1 1 C 1S -0.00290 -0.00821 0.00000 0.00000 -0.04148
|
||
|
2 2S -0.16350 -0.23361 0.00000 0.00000 0.59323
|
||
|
3 3S -0.15167 -0.51951 0.00000 0.00000 0.28440
|
||
|
4 4S 0.34796 11.98306 0.00000 0.00000 13.43977
|
||
|
5 5S 0.57378 1.23366 0.00000 0.00000 1.25812
|
||
|
6 6PX -0.01371 -0.16310 0.00000 0.00000 -0.16037
|
||
|
7 6PY -0.03530 -0.04795 0.00000 0.00000 -0.16588
|
||
|
8 6PZ 0.00000 0.00000 -0.18561 0.23297 0.00000
|
||
|
9 7PX 0.62204 1.86723 0.00000 0.00000 0.70440
|
||
|
10 7PY -0.10631 0.36858 0.00000 0.00000 0.35126
|
||
|
11 7PZ 0.00000 0.00000 1.93358 -1.39096 0.00000
|
||
|
12 8PX -4.12990 6.46784 0.00000 0.00000 0.53717
|
||
|
13 8PY -2.29319 -0.00538 0.00000 0.00000 0.44526
|
||
|
14 8PZ 0.00000 0.00000 -0.65793 -2.97064 0.00000
|
||
|
15 9PX -0.28441 0.95934 0.00000 0.00000 0.05164
|
||
|
16 9PY -0.34327 -0.01515 0.00000 0.00000 0.30281
|
||
|
17 9PZ 0.00000 0.00000 -0.19523 -0.19039 0.00000
|
||
|
18 10D 0 0.04609 0.03057 0.00000 0.00000 -0.03925
|
||
|
19 10D+1 0.00000 0.00000 -0.05359 0.05108 0.00000
|
||
|
20 10D-1 0.00000 0.00000 -0.06035 0.04564 0.00000
|
||
|
21 10D+2 0.07053 0.06373 0.00000 0.00000 0.02128
|
||
|
22 10D-2 -0.04717 0.01178 0.00000 0.00000 -0.05024
|
||
|
23 11D 0 1.02135 0.53940 0.00000 0.00000 -0.36585
|
||
|
24 11D+1 0.00000 0.00000 1.39611 -0.09272 0.00000
|
||
|
25 11D-1 0.00000 0.00000 4.13171 -2.64255 0.00000
|
||
|
26 11D+2 -1.10209 -0.70508 0.00000 0.00000 -0.89997
|
||
|
27 11D-2 2.35725 1.63336 0.00000 0.00000 3.06249
|
||
|
28 12D 0 -1.16236 0.73458 0.00000 0.00000 -0.64987
|
||
|
29 12D+1 0.00000 0.00000 -0.66553 -0.81815 0.00000
|
||
|
30 12D-1 0.00000 0.00000 2.45476 -0.36600 0.00000
|
||
|
31 12D+2 0.04578 -0.88000 0.00000 0.00000 0.67502
|
||
|
32 12D-2 1.77417 0.31847 0.00000 0.00000 0.25148
|
||
|
33 13F 0 0.00000 0.00000 -0.01819 -0.01522 0.00000
|
||
|
34 13F+1 -0.07762 0.07747 0.00000 0.00000 0.33227
|
||
|
35 13F-1 0.10325 0.20138 0.00000 0.00000 0.17407
|
||
|
36 13F+2 0.00000 0.00000 -0.00676 0.06205 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.19021 -0.05777 0.00000
|
||
|
38 13F+3 0.06428 -0.16788 0.00000 0.00000 -0.11571
|
||
|
39 13F-3 -0.09526 -0.01485 0.00000 0.00000 0.13877
|
||
|
40 14F 0 0.00000 0.00000 1.18837 0.70202 0.00000
|
||
|
41 14F+1 0.45994 0.80008 0.00000 0.00000 -0.53435
|
||
|
42 14F-1 -0.87634 0.55300 0.00000 0.00000 1.59295
|
||
|
43 14F+2 0.00000 0.00000 0.57080 -0.54983 0.00000
|
||
|
44 14F-2 0.00000 0.00000 -0.46707 -1.20724 0.00000
|
||
|
45 14F+3 0.94130 -0.06771 0.00000 0.00000 0.42151
|
||
|
46 14F-3 0.69157 0.28013 0.00000 0.00000 -0.44058
|
||
|
47 2 O 1S -0.00847 0.01139 0.00000 0.00000 0.01270
|
||
|
48 2S 0.09214 -0.25155 0.00000 0.00000 -0.30298
|
||
|
49 3S -0.01312 -0.02277 0.00000 0.00000 -0.13006
|
||
|
50 4S 4.98443 -9.31910 0.00000 0.00000 -1.41086
|
||
|
51 5S 0.21124 -2.16985 0.00000 0.00000 1.06521
|
||
|
52 6PX 0.04308 -0.07826 0.00000 0.00000 -0.00311
|
||
|
53 6PY -0.00280 0.00190 0.00000 0.00000 -0.05702
|
||
|
54 6PZ 0.00000 0.00000 0.02709 0.03885 0.00000
|
||
|
55 7PX 0.56831 -0.72139 0.00000 0.00000 -0.09486
|
||
|
56 7PY -0.23198 0.10010 0.00000 0.00000 -0.17908
|
||
|
57 7PZ 0.00000 0.00000 -0.00957 0.08261 0.00000
|
||
|
58 8PX 8.58854 -3.64448 0.00000 0.00000 3.46454
|
||
|
59 8PY -2.06742 2.44189 0.00000 0.00000 -4.75865
|
||
|
60 8PZ 0.00000 0.00000 5.59270 1.80952 0.00000
|
||
|
61 9PX 1.00887 -0.82991 0.00000 0.00000 0.16590
|
||
|
62 9PY -0.34749 0.66804 0.00000 0.00000 -0.06498
|
||
|
63 9PZ 0.00000 0.00000 0.83742 0.04272 0.00000
|
||
|
64 10D 0 -0.00163 -0.00152 0.00000 0.00000 -0.00051
|
||
|
65 10D+1 0.00000 0.00000 -0.00344 -0.01015 0.00000
|
||
|
66 10D-1 0.00000 0.00000 0.00377 -0.00375 0.00000
|
||
|
67 10D+2 0.01248 -0.00748 0.00000 0.00000 0.00239
|
||
|
68 10D-2 -0.00379 0.00402 0.00000 0.00000 0.00624
|
||
|
69 11D 0 -0.70596 0.75811 0.00000 0.00000 0.23787
|
||
|
70 11D+1 0.00000 0.00000 0.48339 0.65820 0.00000
|
||
|
71 11D-1 0.00000 0.00000 0.69103 -0.76729 0.00000
|
||
|
72 11D+2 1.05029 0.03384 0.00000 0.00000 0.08731
|
||
|
73 11D-2 -0.05155 1.52391 0.00000 0.00000 0.11373
|
||
|
74 12D 0 -1.04287 -0.29097 0.00000 0.00000 0.23229
|
||
|
75 12D+1 0.00000 0.00000 0.36204 0.83610 0.00000
|
||
|
76 12D-1 0.00000 0.00000 1.79771 -0.94004 0.00000
|
||
|
77 12D+2 1.43958 -0.29873 0.00000 0.00000 0.36978
|
||
|
78 12D-2 1.93817 0.20977 0.00000 0.00000 0.02888
|
||
|
79 13F 0 0.00000 0.00000 0.09224 0.02386 0.00000
|
||
|
80 13F+1 0.03684 0.04352 0.00000 0.00000 0.02947
|
||
|
81 13F-1 0.06187 0.02565 0.00000 0.00000 -0.07010
|
||
|
82 13F+2 0.00000 0.00000 0.04478 -0.06429 0.00000
|
||
|
83 13F-2 0.00000 0.00000 0.05466 0.07727 0.00000
|
||
|
84 13F+3 0.08861 -0.07111 0.00000 0.00000 0.06731
|
||
|
85 13F-3 -0.04149 0.02661 0.00000 0.00000 0.02656
|
||
|
86 14F 0 0.00000 0.00000 -1.38647 -0.48579 0.00000
|
||
|
87 14F+1 -0.84303 -0.17458 0.00000 0.00000 -0.44130
|
||
|
88 14F-1 -0.61079 -0.40752 0.00000 0.00000 1.04564
|
||
|
89 14F+2 0.00000 0.00000 -0.61022 1.21477 0.00000
|
||
|
90 14F-2 0.00000 0.00000 -0.72183 -1.21281 0.00000
|
||
|
91 14F+3 -0.83794 0.60983 0.00000 0.00000 -1.20429
|
||
|
92 14F-3 0.27477 0.46078 0.00000 0.00000 -0.56694
|
||
|
93 3 H 1S -0.05752 -0.27194 0.00000 0.00000 0.28503
|
||
|
94 2S 2.28926 1.34678 0.00000 0.00000 0.98610
|
||
|
95 3S -3.47898 4.45954 0.00000 0.00000 -3.64796
|
||
|
96 4S -0.14719 0.81677 0.00000 0.00000 -0.01360
|
||
|
97 5PX 0.04209 0.03553 0.00000 0.00000 0.00844
|
||
|
98 5PY -0.03171 -0.08102 0.00000 0.00000 -0.05556
|
||
|
99 5PZ 0.00000 0.00000 0.00339 -0.04513 0.00000
|
||
|
100 6PX 1.07067 0.78349 0.00000 0.00000 0.42466
|
||
|
101 6PY -0.93080 0.77110 0.00000 0.00000 0.62713
|
||
|
102 6PZ 0.00000 0.00000 -0.00873 0.77955 0.00000
|
||
|
103 7PX -0.55066 0.84707 0.00000 0.00000 -0.61166
|
||
|
104 7PY 1.02647 0.29154 0.00000 0.00000 0.39649
|
||
|
105 7PZ 0.00000 0.00000 -0.74544 -0.11916 0.00000
|
||
|
106 8D 0 0.01359 -0.03608 0.00000 0.00000 0.06696
|
||
|
107 8D+1 0.00000 0.00000 0.04380 -0.03421 0.00000
|
||
|
108 8D-1 0.00000 0.00000 0.02381 -0.01347 0.00000
|
||
|
109 8D+2 0.06329 -0.07622 0.00000 0.00000 0.06713
|
||
|
110 8D-2 -0.01816 -0.01610 0.00000 0.00000 0.07072
|
||
|
111 9D 0 -0.01401 0.21882 0.00000 0.00000 -0.34245
|
||
|
112 9D+1 0.00000 0.00000 -0.23462 0.11403 0.00000
|
||
|
113 9D-1 0.00000 0.00000 -0.41876 -0.35295 0.00000
|
||
|
114 9D+2 0.05377 0.70614 0.00000 0.00000 0.00439
|
||
|
115 9D-2 -0.21271 0.36109 0.00000 0.00000 0.06810
|
||
|
116 4 H 1S 0.06086 -0.18330 0.00000 0.00000 -0.05875
|
||
|
117 2S -7.66174 6.46441 0.00000 0.00000 -2.36640
|
||
|
118 3S -2.78587 2.36138 0.00000 0.00000 -2.75344
|
||
|
119 4S -0.38468 0.16550 0.00000 0.00000 0.12042
|
||
|
120 5PX 0.04835 -0.04467 0.00000 0.00000 0.01860
|
||
|
121 5PY 0.02818 0.04782 0.00000 0.00000 0.01906
|
||
|
122 5PZ 0.00000 0.00000 -0.01023 0.01995 0.00000
|
||
|
123 6PX 2.24430 -3.49699 0.00000 0.00000 0.52587
|
||
|
124 6PY -1.39931 -0.95060 0.00000 0.00000 1.41495
|
||
|
125 6PZ 0.00000 0.00000 -1.64871 -2.79558 0.00000
|
||
|
126 7PX 0.56283 -1.05320 0.00000 0.00000 0.46035
|
||
|
127 7PY -0.30869 -1.06491 0.00000 0.00000 -0.25175
|
||
|
128 7PZ 0.00000 0.00000 -0.58458 -0.58908 0.00000
|
||
|
129 8D 0 0.06799 -0.05732 0.00000 0.00000 0.02209
|
||
|
130 8D+1 0.00000 0.00000 0.05825 0.11569 0.00000
|
||
|
131 8D-1 0.00000 0.00000 -0.02403 -0.08744 0.00000
|
||
|
132 8D+2 -0.15190 0.15309 0.00000 0.00000 -0.11593
|
||
|
133 8D-2 0.09136 -0.02971 0.00000 0.00000 -0.08131
|
||
|
134 9D 0 0.05281 -0.02073 0.00000 0.00000 0.05011
|
||
|
135 9D+1 0.00000 0.00000 0.71103 1.14695 0.00000
|
||
|
136 9D-1 0.00000 0.00000 -0.19916 -0.07850 0.00000
|
||
|
137 9D+2 0.03805 1.12917 0.00000 0.00000 0.15046
|
||
|
138 9D-2 0.10165 0.54496 0.00000 0.00000 -0.98369
|
||
|
139 5 H 1S -0.06754 0.23326 0.24104 -0.18933 0.39072
|
||
|
140 2S -0.76631 -4.48602 -4.10390 3.08396 -3.54414
|
||
|
141 3S 2.64510 -5.23002 -0.07199 2.96876 -1.87992
|
||
|
142 4S 0.19965 -0.55263 0.03835 0.23433 -0.23903
|
||
|
143 5PX -0.00593 0.02728 0.02646 -0.01831 0.05817
|
||
|
144 5PY -0.00639 0.02283 0.09572 -0.08542 0.08345
|
||
|
145 5PZ -0.00083 0.03995 0.07095 -0.06687 0.05956
|
||
|
146 6PX 0.01113 0.27297 1.21867 -0.21608 0.55996
|
||
|
147 6PY 0.55394 0.19999 0.48952 0.62589 -0.76799
|
||
|
148 6PZ 0.32909 1.07396 1.11233 -1.18346 1.20987
|
||
|
149 7PX -0.76155 0.49615 0.56827 -0.19580 -0.26796
|
||
|
150 7PY -0.64072 0.15406 -1.06904 -0.12208 -0.12356
|
||
|
151 7PZ -0.23739 0.90221 0.02222 -0.50583 0.82879
|
||
|
152 8D 0 -0.02883 -0.00699 -0.04071 0.01931 0.01571
|
||
|
153 8D+1 -0.01953 -0.06975 -0.00950 0.00829 -0.02028
|
||
|
154 8D-1 -0.01326 -0.05996 -0.02855 -0.00535 -0.03401
|
||
|
155 8D+2 -0.03834 0.00604 0.00176 -0.01460 -0.00624
|
||
|
156 8D-2 0.02441 -0.02047 -0.02421 0.01697 -0.01957
|
||
|
157 9D 0 -0.02602 -0.14763 -0.15984 0.12569 -0.33841
|
||
|
158 9D+1 0.00951 0.03032 -0.21069 0.21760 0.10011
|
||
|
159 9D-1 0.16782 0.28724 0.00578 -0.14620 0.04712
|
||
|
160 9D+2 0.14582 -0.10330 -0.23912 0.28430 -0.44164
|
||
|
161 9D-2 -0.27155 0.11664 0.03544 -0.10106 0.32926
|
||
|
162 6 H 1S -0.06754 0.23326 -0.24104 0.18933 0.39072
|
||
|
163 2S -0.76631 -4.48602 4.10390 -3.08396 -3.54414
|
||
|
164 3S 2.64510 -5.23002 0.07199 -2.96876 -1.87992
|
||
|
165 4S 0.19965 -0.55263 -0.03835 -0.23433 -0.23903
|
||
|
166 5PX -0.00593 0.02728 -0.02646 0.01831 0.05817
|
||
|
167 5PY -0.00639 0.02283 -0.09572 0.08542 0.08345
|
||
|
168 5PZ 0.00083 -0.03995 0.07095 -0.06687 -0.05956
|
||
|
169 6PX 0.01113 0.27297 -1.21867 0.21608 0.55996
|
||
|
170 6PY 0.55394 0.19999 -0.48952 -0.62589 -0.76799
|
||
|
171 6PZ -0.32909 -1.07396 1.11233 -1.18346 -1.20987
|
||
|
172 7PX -0.76155 0.49615 -0.56827 0.19580 -0.26796
|
||
|
173 7PY -0.64072 0.15406 1.06904 0.12208 -0.12356
|
||
|
174 7PZ 0.23739 -0.90221 0.02222 -0.50583 -0.82879
|
||
|
175 8D 0 -0.02883 -0.00699 0.04071 -0.01931 0.01571
|
||
|
176 8D+1 0.01953 0.06975 -0.00950 0.00829 0.02028
|
||
|
177 8D-1 0.01326 0.05996 -0.02855 -0.00535 0.03401
|
||
|
178 8D+2 -0.03834 0.00604 -0.00176 0.01460 -0.00624
|
||
|
179 8D-2 0.02441 -0.02047 0.02421 -0.01697 -0.01957
|
||
|
180 9D 0 -0.02602 -0.14763 0.15984 -0.12569 -0.33841
|
||
|
181 9D+1 -0.00951 -0.03032 -0.21069 0.21760 -0.10011
|
||
|
182 9D-1 -0.16782 -0.28724 0.00578 -0.14620 -0.04712
|
||
|
183 9D+2 0.14582 -0.10330 0.23912 -0.28430 -0.44164
|
||
|
184 9D-2 -0.27155 0.11664 -0.03544 0.10106 0.32926
|
||
|
116 117 118 119 120
|
||
|
V V V V V
|
||
|
Eigenvalues -- 3.05285 3.18613 3.31927 3.38162 3.52768
|
||
|
1 1 C 1S 0.02325 0.05503 -0.01229 0.00000 0.03350
|
||
|
2 2S -0.72328 -1.06855 0.19378 0.00000 -0.43951
|
||
|
3 3S -1.14434 -0.88655 0.28198 0.00000 -0.51340
|
||
|
4 4S 24.27541 -2.90662 -3.62291 0.00000 4.49971
|
||
|
5 5S 0.74574 -0.02588 -0.77266 0.00000 0.82860
|
||
|
6 6PX 0.08503 -0.23739 -0.21757 0.00000 -0.43679
|
||
|
7 6PY -0.25817 -0.10103 -0.21579 0.00000 1.00521
|
||
|
8 6PZ 0.00000 0.00000 0.00000 -0.12944 0.00000
|
||
|
9 7PX -0.34589 1.27402 2.90621 0.00000 2.57052
|
||
|
10 7PY 5.34444 1.26150 0.69116 0.00000 -3.25342
|
||
|
11 7PZ 0.00000 0.00000 0.00000 2.45832 0.00000
|
||
|
12 8PX -1.92405 2.39353 7.46036 0.00000 3.99004
|
||
|
13 8PY 7.12595 1.39560 1.73718 0.00000 -4.18747
|
||
|
14 8PZ 0.00000 0.00000 0.00000 7.85896 0.00000
|
||
|
15 9PX -0.17478 0.15949 0.72753 0.00000 0.40096
|
||
|
16 9PY 0.74450 0.13251 0.24602 0.00000 -0.54568
|
||
|
17 9PZ 0.00000 0.00000 0.00000 0.71845 0.00000
|
||
|
18 10D 0 -0.11232 -0.07957 -0.05277 0.00000 -0.10817
|
||
|
19 10D+1 0.00000 0.00000 0.00000 -0.01407 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 -0.24332 0.00000
|
||
|
21 10D+2 -0.19690 -0.03368 0.06534 0.00000 0.07298
|
||
|
22 10D-2 -0.00954 -0.04503 -0.25764 0.00000 -0.05685
|
||
|
23 11D 0 2.15239 1.11241 1.10448 0.00000 0.72219
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.80380 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.56500 0.00000
|
||
|
26 11D+2 3.26552 1.40721 -0.64548 0.00000 -1.51940
|
||
|
27 11D-2 -0.09151 2.29029 0.86611 0.00000 0.71542
|
||
|
28 12D 0 0.63259 -0.21675 2.28862 0.00000 0.71155
|
||
|
29 12D+1 0.00000 0.00000 0.00000 3.03340 0.00000
|
||
|
30 12D-1 0.00000 0.00000 0.00000 -0.07990 0.00000
|
||
|
31 12D+2 1.33055 -0.32739 -1.13083 0.00000 -0.69518
|
||
|
32 12D-2 0.85029 1.71281 0.38647 0.00000 0.19851
|
||
|
33 13F 0 0.00000 0.00000 0.00000 0.19407 0.00000
|
||
|
34 13F+1 0.58981 -0.39183 -0.01087 0.00000 0.43351
|
||
|
35 13F-1 0.17695 -0.22952 0.59686 0.00000 -0.28417
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.27473 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.76250 0.00000
|
||
|
38 13F+3 -0.23551 0.07793 0.43629 0.00000 -0.03660
|
||
|
39 13F-3 0.10344 -0.13183 -0.33466 0.00000 -0.27441
|
||
|
40 14F 0 0.00000 0.00000 0.00000 -0.86370 0.00000
|
||
|
41 14F+1 1.22388 1.82632 -0.38193 0.00000 -0.74529
|
||
|
42 14F-1 0.18655 0.43125 -1.42296 0.00000 0.59335
|
||
|
43 14F+2 0.00000 0.00000 0.00000 -0.80300 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 -1.64916 0.00000
|
||
|
45 14F+3 -0.33241 0.26069 -1.25950 0.00000 0.27248
|
||
|
46 14F-3 1.05135 -0.91761 0.44638 0.00000 0.69334
|
||
|
47 2 O 1S 0.01381 -0.02383 -0.00488 0.00000 0.01191
|
||
|
48 2S -0.67182 0.11146 -0.02978 0.00000 0.06385
|
||
|
49 3S -0.38917 0.07358 -0.03121 0.00000 0.01981
|
||
|
50 4S 6.51466 -1.56709 3.92409 0.00000 -3.22947
|
||
|
51 5S 4.42288 -2.74315 1.34672 0.00000 -1.81784
|
||
|
52 6PX 0.01965 -0.02620 0.00380 0.00000 -0.03743
|
||
|
53 6PY -0.00466 0.08832 0.08539 0.00000 -0.13024
|
||
|
54 6PZ 0.00000 0.00000 0.00000 -0.02312 0.00000
|
||
|
55 7PX 0.41142 -0.42082 0.20300 0.00000 0.09240
|
||
|
56 7PY -0.10750 0.41356 0.02813 0.00000 -0.12103
|
||
|
57 7PZ 0.00000 0.00000 0.00000 0.05660 0.00000
|
||
|
58 8PX 1.95741 -1.86441 -0.33452 0.00000 1.14662
|
||
|
59 8PY 4.06471 0.87928 0.17397 0.00000 -4.26242
|
||
|
60 8PZ 0.00000 0.00000 0.00000 -1.82308 0.00000
|
||
|
61 9PX 0.04661 -0.41758 -0.18994 0.00000 0.16958
|
||
|
62 9PY 1.20778 -0.39472 -0.02223 0.00000 -0.69398
|
||
|
63 9PZ 0.00000 0.00000 0.00000 -0.04331 0.00000
|
||
|
64 10D 0 -0.00605 0.01532 0.00663 0.00000 -0.00702
|
||
|
65 10D+1 0.00000 0.00000 0.00000 0.00425 0.00000
|
||
|
66 10D-1 0.00000 0.00000 0.00000 -0.02116 0.00000
|
||
|
67 10D+2 -0.01254 -0.00287 0.00184 0.00000 -0.02441
|
||
|
68 10D-2 0.00226 0.01361 -0.02159 0.00000 -0.00731
|
||
|
69 11D 0 -0.63343 0.09997 -0.19593 0.00000 0.07485
|
||
|
70 11D+1 0.00000 0.00000 0.00000 -0.04713 0.00000
|
||
|
71 11D-1 0.00000 0.00000 0.00000 -0.28896 0.00000
|
||
|
72 11D+2 -0.53277 -1.15469 0.04838 0.00000 0.25837
|
||
|
73 11D-2 -0.26557 0.39540 -0.33218 0.00000 -0.12810
|
||
|
74 12D 0 -1.47482 0.27439 -0.63828 0.00000 -0.13209
|
||
|
75 12D+1 0.00000 0.00000 0.00000 -0.69700 0.00000
|
||
|
76 12D-1 0.00000 0.00000 0.00000 -0.53957 0.00000
|
||
|
77 12D+2 -0.94456 -1.92066 0.61838 0.00000 1.07267
|
||
|
78 12D-2 0.01406 -0.08192 -0.77451 0.00000 -0.70630
|
||
|
79 13F 0 0.00000 0.00000 0.00000 -0.02023 0.00000
|
||
|
80 13F+1 -0.01484 0.01952 -0.01816 0.00000 -0.01141
|
||
|
81 13F-1 0.06871 -0.00895 -0.00779 0.00000 0.02765
|
||
|
82 13F+2 0.00000 0.00000 0.00000 -0.02930 0.00000
|
||
|
83 13F-2 0.00000 0.00000 0.00000 -0.00758 0.00000
|
||
|
84 13F+3 -0.00022 0.03402 -0.00836 0.00000 0.00359
|
||
|
85 13F-3 -0.00155 0.04622 -0.00753 0.00000 0.01379
|
||
|
86 14F 0 0.00000 0.00000 0.00000 0.23707 0.00000
|
||
|
87 14F+1 -0.13574 -0.09638 0.02436 0.00000 0.00957
|
||
|
88 14F-1 -0.96314 0.05037 -0.09274 0.00000 -0.08796
|
||
|
89 14F+2 0.00000 0.00000 0.00000 0.24431 0.00000
|
||
|
90 14F-2 0.00000 0.00000 0.00000 -0.08356 0.00000
|
||
|
91 14F+3 0.14820 -1.07848 0.10537 0.00000 -0.01338
|
||
|
92 14F-3 -0.63741 -0.91898 0.07206 0.00000 -0.17194
|
||
|
93 3 H 1S 0.38127 -0.48793 -0.91974 0.00000 -0.12723
|
||
|
94 2S -8.18624 1.93706 5.24145 0.00000 4.00395
|
||
|
95 3S -7.51288 4.29389 9.13789 0.00000 4.15351
|
||
|
96 4S -0.19699 0.16697 0.73648 0.00000 0.37761
|
||
|
97 5PX -0.14969 0.11404 0.31637 0.00000 0.08157
|
||
|
98 5PY 0.11802 -0.07976 0.00180 0.00000 -0.07029
|
||
|
99 5PZ 0.00000 0.00000 0.00000 -0.03873 0.00000
|
||
|
100 6PX -1.85681 1.31823 1.61911 0.00000 1.45336
|
||
|
101 6PY 0.51475 1.02271 -0.62541 0.00000 -0.47288
|
||
|
102 6PZ 0.00000 0.00000 0.00000 -0.67297 0.00000
|
||
|
103 7PX -1.24287 1.27088 1.17347 0.00000 0.66527
|
||
|
104 7PY 1.04641 0.19436 -0.82912 0.00000 0.06309
|
||
|
105 7PZ 0.00000 0.00000 0.00000 0.99411 0.00000
|
||
|
106 8D 0 0.08404 0.05196 -0.04393 0.00000 -0.14339
|
||
|
107 8D+1 0.00000 0.00000 0.00000 0.08799 0.00000
|
||
|
108 8D-1 0.00000 0.00000 0.00000 -0.14716 0.00000
|
||
|
109 8D+2 -0.12328 -0.01317 0.13664 0.00000 0.01251
|
||
|
110 8D-2 0.17700 0.02809 0.03457 0.00000 0.00015
|
||
|
111 9D 0 -0.32767 0.29929 -0.23166 0.00000 -0.38393
|
||
|
112 9D+1 0.00000 0.00000 0.00000 -0.25705 0.00000
|
||
|
113 9D-1 0.00000 0.00000 0.00000 -0.69653 0.00000
|
||
|
114 9D+2 0.34402 0.58294 -0.20684 0.00000 0.16415
|
||
|
115 9D-2 -0.12565 -0.04525 0.05555 0.00000 0.11972
|
||
|
116 4 H 1S 0.17411 0.09407 0.16202 0.00000 0.17679
|
||
|
117 2S -3.42980 3.95421 -2.31067 0.00000 -2.31061
|
||
|
118 3S 1.91088 4.09579 -0.05889 0.00000 -1.55191
|
||
|
119 4S 0.62146 0.17604 0.04353 0.00000 -0.41981
|
||
|
120 5PX 0.09170 0.01280 0.01506 0.00000 0.04206
|
||
|
121 5PY -0.09533 -0.05808 -0.04038 0.00000 -0.05169
|
||
|
122 5PZ 0.00000 0.00000 0.00000 0.02317 0.00000
|
||
|
123 6PX 0.99467 -0.94164 0.78432 0.00000 0.36309
|
||
|
124 6PY -0.45372 2.63865 -0.05822 0.00000 0.40252
|
||
|
125 6PZ 0.00000 0.00000 0.00000 0.01429 0.00000
|
||
|
126 7PX -0.62881 -0.35002 0.29346 0.00000 0.47561
|
||
|
127 7PY 0.75597 1.42536 0.31287 0.00000 0.06814
|
||
|
128 7PZ 0.00000 0.00000 0.00000 -0.42365 0.00000
|
||
|
129 8D 0 0.05430 -0.10837 0.02843 0.00000 0.02137
|
||
|
130 8D+1 0.00000 0.00000 0.00000 -0.01961 0.00000
|
||
|
131 8D-1 0.00000 0.00000 0.00000 0.04684 0.00000
|
||
|
132 8D+2 -0.10442 0.07393 0.04739 0.00000 0.06603
|
||
|
133 8D-2 0.04667 -0.15025 0.07133 0.00000 0.00774
|
||
|
134 9D 0 0.00054 -0.06218 -0.07867 0.00000 -0.10358
|
||
|
135 9D+1 0.00000 0.00000 0.00000 0.00596 0.00000
|
||
|
136 9D-1 0.00000 0.00000 0.00000 -0.46297 0.00000
|
||
|
137 9D+2 -0.03870 -0.47554 -0.22749 0.00000 -0.09518
|
||
|
138 9D-2 -0.08167 -0.73908 0.07194 0.00000 -0.23714
|
||
|
139 5 H 1S 0.33990 -0.31494 0.44224 0.82254 0.18462
|
||
|
140 2S -7.23389 -2.00782 -1.68614 -3.52285 -1.16087
|
||
|
141 3S -6.65649 -0.93466 -4.25721 -7.76494 -1.58209
|
||
|
142 4S -0.32993 -0.11406 -0.35545 -0.57862 -0.03747
|
||
|
143 5PX 0.03691 0.01463 0.04179 0.15916 0.09836
|
||
|
144 5PY 0.09992 0.03520 0.01245 0.00066 -0.04471
|
||
|
145 5PZ 0.09139 -0.02098 0.14802 0.19235 0.06817
|
||
|
146 6PX 0.76361 -0.26626 -0.05228 0.68488 -0.09094
|
||
|
147 6PY 1.34460 0.41727 0.18384 0.57553 0.35089
|
||
|
148 6PZ 1.42280 0.12306 0.92334 0.87638 0.06801
|
||
|
149 7PX 0.52380 -0.42487 0.68377 -0.04793 -0.05872
|
||
|
150 7PY 0.72935 -0.62555 0.48259 1.11397 0.71578
|
||
|
151 7PZ 1.10063 0.47871 0.28713 0.95333 -0.03795
|
||
|
152 8D 0 -0.07668 0.00873 0.01416 -0.10467 0.02096
|
||
|
153 8D+1 -0.09646 -0.05734 -0.09539 -0.06535 0.02069
|
||
|
154 8D-1 -0.17618 -0.03703 0.06479 0.02946 -0.00719
|
||
|
155 8D+2 0.01400 -0.00941 -0.02393 -0.00874 -0.19108
|
||
|
156 8D-2 -0.09718 0.00542 -0.08138 0.05079 0.01159
|
||
|
157 9D 0 0.29510 -0.06358 -0.21284 0.13740 0.07505
|
||
|
158 9D+1 0.34795 -0.01535 -0.04264 -0.17436 0.39594
|
||
|
159 9D-1 0.05238 0.08154 0.37378 -0.09339 -0.20918
|
||
|
160 9D+2 0.06791 0.30233 0.33528 0.15295 0.02408
|
||
|
161 9D-2 -0.11546 0.22922 -0.48788 0.37858 -0.17035
|
||
|
162 6 H 1S 0.33990 -0.31494 0.44224 -0.82254 0.18462
|
||
|
163 2S -7.23389 -2.00782 -1.68614 3.52285 -1.16087
|
||
|
164 3S -6.65649 -0.93466 -4.25721 7.76494 -1.58209
|
||
|
165 4S -0.32993 -0.11406 -0.35545 0.57862 -0.03747
|
||
|
166 5PX 0.03691 0.01463 0.04179 -0.15916 0.09836
|
||
|
167 5PY 0.09992 0.03520 0.01245 -0.00066 -0.04471
|
||
|
168 5PZ -0.09139 0.02098 -0.14802 0.19235 -0.06817
|
||
|
169 6PX 0.76361 -0.26626 -0.05228 -0.68488 -0.09094
|
||
|
170 6PY 1.34460 0.41727 0.18384 -0.57553 0.35089
|
||
|
171 6PZ -1.42280 -0.12306 -0.92334 0.87638 -0.06801
|
||
|
172 7PX 0.52380 -0.42487 0.68377 0.04793 -0.05872
|
||
|
173 7PY 0.72935 -0.62555 0.48259 -1.11397 0.71578
|
||
|
174 7PZ -1.10063 -0.47871 -0.28713 0.95333 0.03795
|
||
|
175 8D 0 -0.07668 0.00873 0.01416 0.10467 0.02096
|
||
|
176 8D+1 0.09646 0.05734 0.09539 -0.06535 -0.02069
|
||
|
177 8D-1 0.17618 0.03703 -0.06479 0.02946 0.00719
|
||
|
178 8D+2 0.01400 -0.00941 -0.02393 0.00874 -0.19108
|
||
|
179 8D-2 -0.09718 0.00542 -0.08138 -0.05079 0.01159
|
||
|
180 9D 0 0.29510 -0.06358 -0.21284 -0.13740 0.07505
|
||
|
181 9D+1 -0.34795 0.01535 0.04264 -0.17436 -0.39594
|
||
|
182 9D-1 -0.05238 -0.08154 -0.37378 -0.09339 0.20918
|
||
|
183 9D+2 0.06791 0.30233 0.33528 -0.15295 0.02408
|
||
|
184 9D-2 -0.11546 0.22922 -0.48788 -0.37858 -0.17035
|
||
|
121 122 123 124 125
|
||
|
V V V V V
|
||
|
Eigenvalues -- 3.54883 3.57387 3.62369 3.63425 3.70330
|
||
|
1 1 C 1S 0.00000 0.00000 -0.00807 0.00000 -0.01658
|
||
|
2 2S 0.00000 0.00000 0.12637 0.00000 0.25642
|
||
|
3 3S 0.00000 0.00000 0.10625 0.00000 0.29766
|
||
|
4 4S 0.00000 0.00000 0.35314 0.00000 -3.71070
|
||
|
5 5S 0.00000 0.00000 0.28700 0.00000 -0.15141
|
||
|
6 6PX 0.00000 0.00000 -0.48918 0.00000 -0.62813
|
||
|
7 6PY 0.00000 0.00000 -0.24226 0.00000 -0.28649
|
||
|
8 6PZ -0.32273 -0.09705 0.00000 -0.84714 0.00000
|
||
|
9 7PX 0.00000 0.00000 2.74259 0.00000 4.00121
|
||
|
10 7PY 0.00000 0.00000 0.80590 0.00000 0.74771
|
||
|
11 7PZ 1.43430 0.65820 0.00000 5.08060 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.28560 0.00000 11.07421
|
||
|
13 8PY 0.00000 0.00000 0.71389 0.00000 2.21509
|
||
|
14 8PZ -1.45775 1.00938 0.00000 11.17965 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.37271 0.00000 0.57339
|
||
|
16 9PY 0.00000 0.00000 0.04371 0.00000 0.12891
|
||
|
17 9PZ 0.11598 0.03200 0.00000 0.76121 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.17851 0.00000 -0.59628
|
||
|
19 10D+1 0.41541 0.06585 0.00000 -0.59023 0.00000
|
||
|
20 10D-1 -0.64013 -0.13042 0.00000 0.16240 0.00000
|
||
|
21 10D+2 0.00000 0.00000 -0.09850 0.00000 0.27375
|
||
|
22 10D-2 0.00000 0.00000 -0.43770 0.00000 0.31857
|
||
|
23 11D 0 0.00000 0.00000 0.52521 0.00000 3.82222
|
||
|
24 11D+1 -0.85221 0.08364 0.00000 4.17843 0.00000
|
||
|
25 11D-1 2.47719 0.65703 0.00000 0.56038 0.00000
|
||
|
26 11D+2 0.00000 0.00000 -0.44920 0.00000 -2.48499
|
||
|
27 11D-2 0.00000 0.00000 2.14611 0.00000 -0.68538
|
||
|
28 12D 0 0.00000 0.00000 -0.82073 0.00000 2.23235
|
||
|
29 12D+1 -1.34426 0.40248 0.00000 1.70918 0.00000
|
||
|
30 12D-1 1.15161 0.17723 0.00000 0.88805 0.00000
|
||
|
31 12D+2 0.00000 0.00000 0.29016 0.00000 -1.27125
|
||
|
32 12D-2 0.00000 0.00000 1.11367 0.00000 1.02135
|
||
|
33 13F 0 -0.00951 0.84400 0.00000 -0.01483 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.06828 0.00000 -0.15520
|
||
|
35 13F-1 0.00000 0.00000 -0.38682 0.00000 0.03204
|
||
|
36 13F+2 0.43164 -0.46799 0.00000 0.10386 0.00000
|
||
|
37 13F-2 -0.44729 -0.14010 0.00000 -0.29893 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.30263 0.00000 -0.17293
|
||
|
39 13F-3 0.00000 0.00000 0.54953 0.00000 0.22281
|
||
|
40 14F 0 0.51690 -0.41178 0.00000 0.25316 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.20476 0.00000 -0.09018
|
||
|
42 14F-1 0.00000 0.00000 0.57738 0.00000 0.43570
|
||
|
43 14F+2 0.25381 0.30956 0.00000 -0.13436 0.00000
|
||
|
44 14F-2 0.57790 0.14554 0.00000 1.17418 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.52595 0.00000 0.50335
|
||
|
46 14F-3 0.00000 0.00000 -0.53183 0.00000 -0.61223
|
||
|
47 2 O 1S 0.00000 0.00000 0.00931 0.00000 0.00482
|
||
|
48 2S 0.00000 0.00000 -0.03535 0.00000 0.10755
|
||
|
49 3S 0.00000 0.00000 -0.02835 0.00000 0.05259
|
||
|
50 4S 0.00000 0.00000 0.69434 0.00000 0.09357
|
||
|
51 5S 0.00000 0.00000 -0.68941 0.00000 -1.39179
|
||
|
52 6PX 0.00000 0.00000 0.00576 0.00000 -0.04677
|
||
|
53 6PY 0.00000 0.00000 0.01052 0.00000 -0.00325
|
||
|
54 6PZ 0.06422 0.02053 0.00000 0.07409 0.00000
|
||
|
55 7PX 0.00000 0.00000 0.09545 0.00000 0.17661
|
||
|
56 7PY 0.00000 0.00000 -0.07909 0.00000 -0.01015
|
||
|
57 7PZ -0.01911 -0.03352 0.00000 0.06135 0.00000
|
||
|
58 8PX 0.00000 0.00000 2.47433 0.00000 -3.04507
|
||
|
59 8PY 0.00000 0.00000 1.00200 0.00000 1.76817
|
||
|
60 8PZ 2.55935 0.46382 0.00000 -1.25470 0.00000
|
||
|
61 9PX 0.00000 0.00000 0.01265 0.00000 -0.02859
|
||
|
62 9PY 0.00000 0.00000 0.13040 0.00000 -0.48322
|
||
|
63 9PZ 0.24187 0.20923 0.00000 0.05624 0.00000
|
||
|
64 10D 0 0.00000 0.00000 -0.01315 0.00000 -0.00189
|
||
|
65 10D+1 0.00038 0.00226 0.00000 -0.01112 0.00000
|
||
|
66 10D-1 -0.00582 -0.00457 0.00000 -0.00980 0.00000
|
||
|
67 10D+2 0.00000 0.00000 0.01419 0.00000 0.00297
|
||
|
68 10D-2 0.00000 0.00000 -0.01005 0.00000 0.00059
|
||
|
69 11D 0 0.00000 0.00000 -0.09458 0.00000 0.02259
|
||
|
70 11D+1 0.09014 -0.00093 0.00000 -0.06644 0.00000
|
||
|
71 11D-1 0.47150 0.09317 0.00000 -0.18460 0.00000
|
||
|
72 11D+2 0.00000 0.00000 0.14680 0.00000 0.04200
|
||
|
73 11D-2 0.00000 0.00000 0.39787 0.00000 -0.19653
|
||
|
74 12D 0 0.00000 0.00000 0.25138 0.00000 0.10059
|
||
|
75 12D+1 0.55434 0.21658 0.00000 0.12465 0.00000
|
||
|
76 12D-1 0.83363 0.20449 0.00000 -0.95412 0.00000
|
||
|
77 12D+2 0.00000 0.00000 0.25932 0.00000 -0.39975
|
||
|
78 12D-2 0.00000 0.00000 1.45623 0.00000 -0.19196
|
||
|
79 13F 0 -0.01003 0.01145 0.00000 -0.01459 0.00000
|
||
|
80 13F+1 0.00000 0.00000 -0.00422 0.00000 -0.01544
|
||
|
81 13F-1 0.00000 0.00000 0.02061 0.00000 0.01337
|
||
|
82 13F+2 -0.01118 -0.01366 0.00000 -0.01414 0.00000
|
||
|
83 13F-2 0.01192 0.01318 0.00000 0.02069 0.00000
|
||
|
84 13F+3 0.00000 0.00000 -0.01390 0.00000 -0.01472
|
||
|
85 13F-3 0.00000 0.00000 -0.01939 0.00000 -0.03373
|
||
|
86 14F 0 -0.31654 -0.05986 0.00000 0.16988 0.00000
|
||
|
87 14F+1 0.00000 0.00000 -0.10446 0.00000 0.25149
|
||
|
88 14F-1 0.00000 0.00000 -0.07475 0.00000 -0.28636
|
||
|
89 14F+2 -0.16199 -0.00675 0.00000 0.36283 0.00000
|
||
|
90 14F-2 0.03759 0.01933 0.00000 -0.27483 0.00000
|
||
|
91 14F+3 0.00000 0.00000 0.04930 0.00000 0.45924
|
||
|
92 14F-3 0.00000 0.00000 0.25404 0.00000 0.64279
|
||
|
93 3 H 1S 0.00000 0.00000 0.09880 0.00000 0.07732
|
||
|
94 2S 0.00000 0.00000 2.86117 0.00000 7.01116
|
||
|
95 3S 0.00000 0.00000 -0.87968 0.00000 15.40008
|
||
|
96 4S 0.00000 0.00000 0.40264 0.00000 0.63604
|
||
|
97 5PX 0.00000 0.00000 0.10380 0.00000 0.12240
|
||
|
98 5PY 0.00000 0.00000 0.29725 0.00000 -0.02592
|
||
|
99 5PZ -0.04168 -0.20712 0.00000 0.31204 0.00000
|
||
|
100 6PX 0.00000 0.00000 0.91953 0.00000 1.48307
|
||
|
101 6PY 0.00000 0.00000 -0.69292 0.00000 -1.56714
|
||
|
102 6PZ -0.82618 0.40797 0.00000 0.64165 0.00000
|
||
|
103 7PX 0.00000 0.00000 -0.16786 0.00000 2.84199
|
||
|
104 7PY 0.00000 0.00000 0.13743 0.00000 -1.46495
|
||
|
105 7PZ -1.24880 0.53357 0.00000 0.03432 0.00000
|
||
|
106 8D 0 0.00000 0.00000 -0.21600 0.00000 0.15542
|
||
|
107 8D+1 -0.08477 -0.00351 0.00000 0.23962 0.00000
|
||
|
108 8D-1 0.10446 0.23763 0.00000 0.00009 0.00000
|
||
|
109 8D+2 0.00000 0.00000 0.06007 0.00000 0.27182
|
||
|
110 8D-2 0.00000 0.00000 0.20124 0.00000 -0.23898
|
||
|
111 9D 0 0.00000 0.00000 0.12221 0.00000 -0.08109
|
||
|
112 9D+1 -0.60064 0.50741 0.00000 0.05446 0.00000
|
||
|
113 9D-1 0.02914 -0.13683 0.00000 0.03585 0.00000
|
||
|
114 9D+2 0.00000 0.00000 -0.07993 0.00000 -0.37866
|
||
|
115 9D-2 0.00000 0.00000 -0.61018 0.00000 -0.15595
|
||
|
116 4 H 1S 0.00000 0.00000 0.05517 0.00000 0.19104
|
||
|
117 2S 0.00000 0.00000 -0.80530 0.00000 1.87648
|
||
|
118 3S 0.00000 0.00000 0.86533 0.00000 2.26986
|
||
|
119 4S 0.00000 0.00000 0.03285 0.00000 -0.03538
|
||
|
120 5PX 0.00000 0.00000 -0.05075 0.00000 0.03922
|
||
|
121 5PY 0.00000 0.00000 0.06013 0.00000 0.04208
|
||
|
122 5PZ -0.00485 -0.07535 0.00000 -0.01087 0.00000
|
||
|
123 6PX 0.00000 0.00000 -0.05877 0.00000 -0.38603
|
||
|
124 6PY 0.00000 0.00000 -1.06482 0.00000 -0.57659
|
||
|
125 6PZ -0.36176 -0.12752 0.00000 -0.14544 0.00000
|
||
|
126 7PX 0.00000 0.00000 -0.35823 0.00000 -0.17786
|
||
|
127 7PY 0.00000 0.00000 -0.24030 0.00000 0.67655
|
||
|
128 7PZ -0.05928 -0.31143 0.00000 -0.09693 0.00000
|
||
|
129 8D 0 0.00000 0.00000 0.07230 0.00000 0.03427
|
||
|
130 8D+1 0.02958 -0.05720 0.00000 0.02632 0.00000
|
||
|
131 8D-1 -0.03279 0.02054 0.00000 -0.09259 0.00000
|
||
|
132 8D+2 0.00000 0.00000 -0.03946 0.00000 0.05893
|
||
|
133 8D-2 0.00000 0.00000 0.03478 0.00000 -0.01410
|
||
|
134 9D 0 0.00000 0.00000 -0.12722 0.00000 0.15753
|
||
|
135 9D+1 0.15117 0.00207 0.00000 0.04658 0.00000
|
||
|
136 9D-1 0.16031 -0.16245 0.00000 0.19422 0.00000
|
||
|
137 9D+2 0.00000 0.00000 0.11423 0.00000 -0.10085
|
||
|
138 9D-2 0.00000 0.00000 0.16813 0.00000 0.22040
|
||
|
139 5 H 1S -0.17931 0.07174 -0.02653 0.11213 0.01799
|
||
|
140 2S -0.96006 -0.94652 -1.84898 -6.49972 -2.83752
|
||
|
141 3S 2.23554 -0.96793 0.19225 -10.93738 -7.04309
|
||
|
142 4S -0.14112 -0.02845 -0.23307 -0.70490 -0.30331
|
||
|
143 5PX 0.14065 -0.14720 0.05236 -0.04588 0.22726
|
||
|
144 5PY -0.21045 -0.05932 -0.08807 0.02320 0.11300
|
||
|
145 5PZ 0.04277 0.13744 0.03020 0.19998 -0.07629
|
||
|
146 6PX 0.42158 0.66124 -0.05790 0.50998 1.04144
|
||
|
147 6PY 0.08500 0.16689 0.34230 1.35509 0.62322
|
||
|
148 6PZ 0.16648 -0.08757 0.76627 1.52388 0.33641
|
||
|
149 7PX 0.29641 0.43441 -0.78302 0.87103 1.11338
|
||
|
150 7PY -0.61695 0.11616 -0.34654 1.35836 0.62261
|
||
|
151 7PZ -0.54253 -0.16050 0.46798 1.73479 0.97551
|
||
|
152 8D 0 -0.04249 -0.01961 -0.03296 -0.20272 0.09884
|
||
|
153 8D+1 -0.19623 -0.04423 -0.12487 0.03540 -0.10488
|
||
|
154 8D-1 0.18941 -0.05687 -0.00096 -0.10875 -0.06702
|
||
|
155 8D+2 0.06933 -0.00128 0.05563 -0.08909 -0.11558
|
||
|
156 8D-2 -0.01366 0.20181 0.17845 -0.06001 -0.11481
|
||
|
157 9D 0 0.09638 0.50000 -0.24932 0.10996 0.23025
|
||
|
158 9D+1 0.12107 -0.32188 0.19696 0.03371 -0.23884
|
||
|
159 9D-1 -0.27489 -0.00558 -0.21028 -0.18356 0.00410
|
||
|
160 9D+2 -0.14600 -0.25146 0.16923 0.35226 0.01758
|
||
|
161 9D-2 -0.19845 -0.18959 0.01085 -0.10754 -0.00517
|
||
|
162 6 H 1S 0.17931 -0.07174 -0.02653 -0.11213 0.01799
|
||
|
163 2S 0.96006 0.94652 -1.84898 6.49972 -2.83752
|
||
|
164 3S -2.23554 0.96793 0.19225 10.93738 -7.04309
|
||
|
165 4S 0.14112 0.02845 -0.23307 0.70490 -0.30331
|
||
|
166 5PX -0.14065 0.14720 0.05236 0.04588 0.22726
|
||
|
167 5PY 0.21045 0.05932 -0.08807 -0.02320 0.11300
|
||
|
168 5PZ 0.04277 0.13744 -0.03020 0.19998 0.07629
|
||
|
169 6PX -0.42158 -0.66124 -0.05790 -0.50998 1.04144
|
||
|
170 6PY -0.08500 -0.16689 0.34230 -1.35509 0.62322
|
||
|
171 6PZ 0.16648 -0.08757 -0.76627 1.52388 -0.33641
|
||
|
172 7PX -0.29641 -0.43441 -0.78302 -0.87103 1.11338
|
||
|
173 7PY 0.61695 -0.11616 -0.34654 -1.35836 0.62261
|
||
|
174 7PZ -0.54253 -0.16050 -0.46798 1.73479 -0.97551
|
||
|
175 8D 0 0.04249 0.01961 -0.03296 0.20272 0.09884
|
||
|
176 8D+1 -0.19623 -0.04423 0.12487 0.03540 0.10488
|
||
|
177 8D-1 0.18941 -0.05687 0.00096 -0.10875 0.06702
|
||
|
178 8D+2 -0.06933 0.00128 0.05563 0.08909 -0.11558
|
||
|
179 8D-2 0.01366 -0.20181 0.17845 0.06001 -0.11481
|
||
|
180 9D 0 -0.09638 -0.50000 -0.24932 -0.10996 0.23025
|
||
|
181 9D+1 0.12107 -0.32188 -0.19696 0.03371 0.23884
|
||
|
182 9D-1 -0.27489 -0.00558 0.21028 -0.18356 -0.00410
|
||
|
183 9D+2 0.14600 0.25146 0.16923 -0.35226 0.01758
|
||
|
184 9D-2 0.19845 0.18959 0.01085 0.10754 -0.00517
|
||
|
126 127 128 129 130
|
||
|
V V V V V
|
||
|
Eigenvalues -- 3.77768 3.84967 3.87977 3.93334 3.94697
|
||
|
1 1 C 1S 0.00191 0.00000 0.00510 0.00000 0.02562
|
||
|
2 2S -0.05509 0.00000 -0.12016 0.00000 -0.48842
|
||
|
3 3S -0.10715 0.00000 -0.14507 0.00000 -0.73734
|
||
|
4 4S 2.36760 0.00000 0.64670 0.00000 9.99872
|
||
|
5 5S -0.23690 0.00000 -0.18065 0.00000 1.02524
|
||
|
6 6PX 0.06410 0.00000 -0.76213 0.00000 0.29675
|
||
|
7 6PY -0.33612 0.00000 0.00914 0.00000 0.75183
|
||
|
8 6PZ 0.00000 -0.69375 0.00000 0.04381 0.00000
|
||
|
9 7PX -0.41273 0.00000 5.25840 0.00000 -1.95728
|
||
|
10 7PY 2.51294 0.00000 0.30999 0.00000 -3.34036
|
||
|
11 7PZ 0.00000 4.24505 0.00000 -1.06286 0.00000
|
||
|
12 8PX 3.00085 0.00000 3.38186 0.00000 1.94528
|
||
|
13 8PY 1.32377 0.00000 0.10959 0.00000 -2.65947
|
||
|
14 8PZ 0.00000 0.32604 0.00000 -2.00156 0.00000
|
||
|
15 9PX 0.20665 0.00000 0.08523 0.00000 0.03496
|
||
|
16 9PY 0.16123 0.00000 0.08436 0.00000 -0.19773
|
||
|
17 9PZ 0.00000 0.01030 0.00000 -0.14472 0.00000
|
||
|
18 10D 0 -0.15209 0.00000 0.53832 0.00000 -0.33080
|
||
|
19 10D+1 0.00000 0.67714 0.00000 0.25116 0.00000
|
||
|
20 10D-1 0.00000 0.65987 0.00000 -0.56795 0.00000
|
||
|
21 10D+2 0.20066 0.00000 -0.35687 0.00000 -0.07396
|
||
|
22 10D-2 0.31692 0.00000 0.73682 0.00000 0.13575
|
||
|
23 11D 0 1.27655 0.00000 0.08257 0.00000 -0.67901
|
||
|
24 11D+1 0.00000 -0.87889 0.00000 -2.07503 0.00000
|
||
|
25 11D-1 0.00000 -0.96454 0.00000 -0.52892 0.00000
|
||
|
26 11D+2 1.04785 0.00000 -0.21844 0.00000 -0.99128
|
||
|
27 11D-2 -0.89333 0.00000 -0.96496 0.00000 -0.83514
|
||
|
28 12D 0 -0.11854 0.00000 0.50490 0.00000 0.37768
|
||
|
29 12D+1 0.00000 -0.11454 0.00000 0.25911 0.00000
|
||
|
30 12D-1 0.00000 -0.79177 0.00000 -0.52495 0.00000
|
||
|
31 12D+2 0.10529 0.00000 -0.15113 0.00000 -0.64833
|
||
|
32 12D-2 -0.79416 0.00000 -0.87585 0.00000 -2.08103
|
||
|
33 13F 0 0.00000 -0.02471 0.00000 -0.45755 0.00000
|
||
|
34 13F+1 0.37407 0.00000 -0.02187 0.00000 -0.39148
|
||
|
35 13F-1 -0.20064 0.00000 0.10143 0.00000 0.28369
|
||
|
36 13F+2 0.00000 0.05111 0.00000 -0.68243 0.00000
|
||
|
37 13F-2 0.00000 -0.12773 0.00000 -0.20899 0.00000
|
||
|
38 13F+3 0.33705 0.00000 0.22207 0.00000 0.37042
|
||
|
39 13F-3 -0.16859 0.00000 0.05236 0.00000 0.47682
|
||
|
40 14F 0 0.00000 -0.09803 0.00000 0.14065 0.00000
|
||
|
41 14F+1 0.22161 0.00000 0.00850 0.00000 1.13563
|
||
|
42 14F-1 0.50890 0.00000 -0.63359 0.00000 -0.14463
|
||
|
43 14F+2 0.00000 -0.10108 0.00000 0.30783 0.00000
|
||
|
44 14F-2 0.00000 -0.64404 0.00000 0.28468 0.00000
|
||
|
45 14F+3 -0.48856 0.00000 -0.52980 0.00000 -0.62724
|
||
|
46 14F-3 0.19319 0.00000 0.35728 0.00000 -0.46173
|
||
|
47 2 O 1S -0.00864 0.00000 -0.00450 0.00000 0.03171
|
||
|
48 2S -0.20390 0.00000 0.03043 0.00000 0.21682
|
||
|
49 3S -0.10497 0.00000 0.03243 0.00000 0.17849
|
||
|
50 4S 0.10430 0.00000 0.12888 0.00000 -5.41751
|
||
|
51 5S 3.24668 0.00000 1.10591 0.00000 1.06823
|
||
|
52 6PX 0.13083 0.00000 -0.02138 0.00000 -0.00643
|
||
|
53 6PY 0.20981 0.00000 -0.07408 0.00000 -0.45816
|
||
|
54 6PZ 0.00000 -0.18754 0.00000 -0.23064 0.00000
|
||
|
55 7PX -0.29838 0.00000 -0.01525 0.00000 -0.25554
|
||
|
56 7PY 0.07305 0.00000 0.00070 0.00000 0.19438
|
||
|
57 7PZ 0.00000 0.13967 0.00000 0.34916 0.00000
|
||
|
58 8PX -2.51832 0.00000 -1.57974 0.00000 -0.15255
|
||
|
59 8PY 2.97483 0.00000 -0.30930 0.00000 -5.49846
|
||
|
60 8PZ 0.00000 -0.99296 0.00000 -0.33965 0.00000
|
||
|
61 9PX 0.30703 0.00000 0.07840 0.00000 0.40867
|
||
|
62 9PY 0.68372 0.00000 0.09828 0.00000 -0.29113
|
||
|
63 9PZ 0.00000 -0.08535 0.00000 0.08506 0.00000
|
||
|
64 10D 0 -0.01540 0.00000 -0.00390 0.00000 -0.04821
|
||
|
65 10D+1 0.00000 0.00334 0.00000 0.01785 0.00000
|
||
|
66 10D-1 0.00000 0.00056 0.00000 -0.00979 0.00000
|
||
|
67 10D+2 0.06710 0.00000 -0.00717 0.00000 -0.05109
|
||
|
68 10D-2 -0.03323 0.00000 0.01181 0.00000 -0.00647
|
||
|
69 11D 0 -0.30538 0.00000 -0.01520 0.00000 0.34690
|
||
|
70 11D+1 0.00000 -0.07596 0.00000 0.10233 0.00000
|
||
|
71 11D-1 0.00000 -0.30982 0.00000 -0.33038 0.00000
|
||
|
72 11D+2 -0.34731 0.00000 0.06721 0.00000 0.58697
|
||
|
73 11D-2 0.11292 0.00000 -0.37572 0.00000 0.09777
|
||
|
74 12D 0 -0.03940 0.00000 -0.21578 0.00000 0.11857
|
||
|
75 12D+1 0.00000 -0.07650 0.00000 0.41445 0.00000
|
||
|
76 12D-1 0.00000 -0.45780 0.00000 -0.58963 0.00000
|
||
|
77 12D+2 -1.65365 0.00000 -0.27985 0.00000 0.94641
|
||
|
78 12D-2 -0.30691 0.00000 -0.88605 0.00000 -1.18721
|
||
|
79 13F 0 0.00000 0.01594 0.00000 -0.05674 0.00000
|
||
|
80 13F+1 0.06307 0.00000 0.00707 0.00000 0.03754
|
||
|
81 13F-1 -0.02433 0.00000 0.01087 0.00000 0.01726
|
||
|
82 13F+2 0.00000 0.00964 0.00000 -0.05855 0.00000
|
||
|
83 13F-2 0.00000 0.00987 0.00000 -0.01623 0.00000
|
||
|
84 13F+3 0.01057 0.00000 0.01590 0.00000 0.01607
|
||
|
85 13F-3 0.04318 0.00000 -0.00083 0.00000 0.04768
|
||
|
86 14F 0 0.00000 0.10903 0.00000 0.38632 0.00000
|
||
|
87 14F+1 -0.27440 0.00000 0.05710 0.00000 -0.40529
|
||
|
88 14F-1 -0.01396 0.00000 -0.08663 0.00000 0.14011
|
||
|
89 14F+2 0.00000 0.11518 0.00000 0.62095 0.00000
|
||
|
90 14F-2 0.00000 -0.06662 0.00000 0.25753 0.00000
|
||
|
91 14F+3 -0.04814 0.00000 0.03729 0.00000 -0.07247
|
||
|
92 14F-3 -0.47414 0.00000 -0.12070 0.00000 -0.35411
|
||
|
93 3 H 1S -0.11593 0.00000 -0.42016 0.00000 0.05095
|
||
|
94 2S -1.67122 0.00000 3.45229 0.00000 -1.92048
|
||
|
95 3S 1.23706 0.00000 5.79315 0.00000 -0.37743
|
||
|
96 4S 0.27324 0.00000 0.31774 0.00000 -0.06085
|
||
|
97 5PX 0.07582 0.00000 -0.39100 0.00000 0.00584
|
||
|
98 5PY -0.06184 0.00000 0.13499 0.00000 0.06817
|
||
|
99 5PZ 0.00000 -0.01412 0.00000 -0.21270 0.00000
|
||
|
100 6PX -0.87682 0.00000 2.99869 0.00000 -0.46920
|
||
|
101 6PY 0.15857 0.00000 -1.58622 0.00000 0.19726
|
||
|
102 6PZ 0.00000 -0.81884 0.00000 -0.32641 0.00000
|
||
|
103 7PX 0.20286 0.00000 1.96467 0.00000 -0.51456
|
||
|
104 7PY -0.81649 0.00000 -1.28939 0.00000 -1.14711
|
||
|
105 7PZ 0.00000 -0.05943 0.00000 0.19762 0.00000
|
||
|
106 8D 0 -0.04296 0.00000 0.12232 0.00000 0.09092
|
||
|
107 8D+1 0.00000 0.00450 0.00000 0.02714 0.00000
|
||
|
108 8D-1 0.00000 0.19470 0.00000 0.18357 0.00000
|
||
|
109 8D+2 -0.12342 0.00000 0.04837 0.00000 0.05542
|
||
|
110 8D-2 0.05453 0.00000 -0.06494 0.00000 -0.00329
|
||
|
111 9D 0 -0.03954 0.00000 -0.66989 0.00000 0.25936
|
||
|
112 9D+1 0.00000 -0.40758 0.00000 -0.14006 0.00000
|
||
|
113 9D-1 0.00000 0.00907 0.00000 0.18316 0.00000
|
||
|
114 9D+2 -0.32725 0.00000 0.56425 0.00000 -0.14895
|
||
|
115 9D-2 -0.00758 0.00000 -0.75136 0.00000 -0.21979
|
||
|
116 4 H 1S -1.04875 0.00000 -0.08537 0.00000 -0.50905
|
||
|
117 2S 3.89369 0.00000 0.32947 0.00000 0.28080
|
||
|
118 3S -1.83814 0.00000 -1.41110 0.00000 -5.87985
|
||
|
119 4S 0.12866 0.00000 0.03529 0.00000 -0.31671
|
||
|
120 5PX -0.36556 0.00000 0.00914 0.00000 -0.10926
|
||
|
121 5PY 0.17276 0.00000 -0.03569 0.00000 0.08224
|
||
|
122 5PZ 0.00000 0.00290 0.00000 0.16853 0.00000
|
||
|
123 6PX -0.40351 0.00000 0.26578 0.00000 -0.38555
|
||
|
124 6PY 0.35291 0.00000 0.35923 0.00000 0.64753
|
||
|
125 6PZ 0.00000 -0.00548 0.00000 -0.39162 0.00000
|
||
|
126 7PX -0.08428 0.00000 0.33981 0.00000 0.96383
|
||
|
127 7PY -0.27833 0.00000 -0.24441 0.00000 -1.12985
|
||
|
128 7PZ 0.00000 0.00986 0.00000 -0.39479 0.00000
|
||
|
129 8D 0 0.21985 0.00000 -0.17346 0.00000 0.16533
|
||
|
130 8D+1 0.00000 -0.06912 0.00000 -0.08957 0.00000
|
||
|
131 8D-1 0.00000 0.04227 0.00000 -0.15104 0.00000
|
||
|
132 8D+2 -0.14172 0.00000 -0.14162 0.00000 -0.03023
|
||
|
133 8D-2 0.17342 0.00000 -0.05783 0.00000 -0.08520
|
||
|
134 9D 0 0.11280 0.00000 0.21755 0.00000 -0.13186
|
||
|
135 9D+1 0.00000 0.07378 0.00000 0.17506 0.00000
|
||
|
136 9D-1 0.00000 -0.02542 0.00000 -0.01859 0.00000
|
||
|
137 9D+2 0.16366 0.00000 0.09923 0.00000 0.42795
|
||
|
138 9D-2 -0.20893 0.00000 0.04058 0.00000 -0.27595
|
||
|
139 5 H 1S -0.13844 0.45640 0.27497 0.14528 0.12166
|
||
|
140 2S -1.71714 -1.65283 -1.83113 1.91972 0.03176
|
||
|
141 3S -2.18092 -1.33438 -3.03219 3.17471 -0.50653
|
||
|
142 4S -0.19766 -0.16270 -0.17642 0.18844 0.06451
|
||
|
143 5PX 0.06918 -0.11588 -0.04893 0.12224 0.07748
|
||
|
144 5PY -0.08051 -0.12140 -0.08606 0.09079 0.08310
|
||
|
145 5PZ -0.10096 -0.26134 -0.18037 0.10282 0.05187
|
||
|
146 6PX 0.34150 1.19775 0.22009 -0.24939 -0.39055
|
||
|
147 6PY 0.65124 1.23167 0.85221 -0.86124 -0.22758
|
||
|
148 6PZ 0.27432 1.46008 1.50561 -0.97918 -1.03753
|
||
|
149 7PX 0.05612 0.34810 0.72417 -0.39322 0.39654
|
||
|
150 7PY 0.58346 0.80600 0.78759 -0.25830 0.42781
|
||
|
151 7PZ 0.41151 0.75799 0.69802 -0.88089 -0.47956
|
||
|
152 8D 0 -0.04614 0.05004 0.03063 -0.05886 0.08888
|
||
|
153 8D+1 -0.03150 0.08531 0.02409 0.27598 -0.08845
|
||
|
154 8D-1 -0.05304 0.11341 0.00294 0.08756 0.11965
|
||
|
155 8D+2 -0.11733 0.01074 -0.00286 -0.26189 0.19516
|
||
|
156 8D-2 -0.18890 -0.04434 -0.00817 -0.17195 -0.04068
|
||
|
157 9D 0 0.20850 -0.25538 -0.37938 0.08909 0.26397
|
||
|
158 9D+1 0.02814 -0.60106 -0.26606 -0.14189 -0.01252
|
||
|
159 9D-1 -0.19092 -0.62297 -0.31035 0.28400 0.35124
|
||
|
160 9D+2 0.09068 -0.00572 0.17917 -0.18040 0.10091
|
||
|
161 9D-2 -0.04136 -0.35392 -0.21763 0.05349 0.27168
|
||
|
162 6 H 1S -0.13844 -0.45640 0.27497 -0.14528 0.12166
|
||
|
163 2S -1.71714 1.65283 -1.83113 -1.91972 0.03176
|
||
|
164 3S -2.18092 1.33438 -3.03219 -3.17471 -0.50653
|
||
|
165 4S -0.19766 0.16270 -0.17642 -0.18844 0.06451
|
||
|
166 5PX 0.06918 0.11588 -0.04893 -0.12224 0.07748
|
||
|
167 5PY -0.08051 0.12140 -0.08606 -0.09079 0.08310
|
||
|
168 5PZ 0.10096 -0.26134 0.18037 0.10282 -0.05187
|
||
|
169 6PX 0.34150 -1.19775 0.22009 0.24939 -0.39055
|
||
|
170 6PY 0.65124 -1.23167 0.85221 0.86124 -0.22758
|
||
|
171 6PZ -0.27432 1.46008 -1.50561 -0.97918 1.03753
|
||
|
172 7PX 0.05612 -0.34810 0.72417 0.39322 0.39654
|
||
|
173 7PY 0.58346 -0.80600 0.78759 0.25830 0.42781
|
||
|
174 7PZ -0.41151 0.75799 -0.69802 -0.88089 0.47956
|
||
|
175 8D 0 -0.04614 -0.05004 0.03063 0.05886 0.08888
|
||
|
176 8D+1 0.03150 0.08531 -0.02409 0.27598 0.08845
|
||
|
177 8D-1 0.05304 0.11341 -0.00294 0.08756 -0.11965
|
||
|
178 8D+2 -0.11733 -0.01074 -0.00286 0.26189 0.19516
|
||
|
179 8D-2 -0.18890 0.04434 -0.00817 0.17195 -0.04068
|
||
|
180 9D 0 0.20850 0.25538 -0.37938 -0.08909 0.26397
|
||
|
181 9D+1 -0.02814 -0.60106 0.26606 -0.14189 0.01252
|
||
|
182 9D-1 0.19092 -0.62297 0.31035 0.28400 -0.35124
|
||
|
183 9D+2 0.09068 0.00572 0.17917 0.18040 0.10091
|
||
|
184 9D-2 -0.04136 0.35392 -0.21763 -0.05349 0.27168
|
||
|
131 132 133 134 135
|
||
|
V V V V V
|
||
|
Eigenvalues -- 3.99096 4.05806 4.08132 4.09837 4.16158
|
||
|
1 1 C 1S -0.00517 0.00000 0.00000 0.00089 0.00000
|
||
|
2 2S 0.06897 0.00000 0.00000 0.00786 0.00000
|
||
|
3 3S 0.10142 0.00000 0.00000 0.00104 0.00000
|
||
|
4 4S -3.56337 0.00000 0.00000 1.42255 0.00000
|
||
|
5 5S 0.13289 0.00000 0.00000 0.15726 0.00000
|
||
|
6 6PX 0.06274 0.00000 0.00000 -0.85223 0.00000
|
||
|
7 6PY 0.03127 0.00000 0.00000 0.03669 0.00000
|
||
|
8 6PZ 0.00000 0.75891 0.55448 0.00000 0.39409
|
||
|
9 7PX 0.48379 0.00000 0.00000 7.65229 0.00000
|
||
|
10 7PY 0.10584 0.00000 0.00000 -0.35596 0.00000
|
||
|
11 7PZ 0.00000 -6.62241 -4.82000 0.00000 -3.81168
|
||
|
12 8PX 5.12261 0.00000 0.00000 5.07607 0.00000
|
||
|
13 8PY -1.06687 0.00000 0.00000 0.29036 0.00000
|
||
|
14 8PZ 0.00000 -3.80604 -3.14901 0.00000 -7.71083
|
||
|
15 9PX 0.29003 0.00000 0.00000 -0.10175 0.00000
|
||
|
16 9PY -0.19160 0.00000 0.00000 -0.04605 0.00000
|
||
|
17 9PZ 0.00000 -0.11683 -0.04596 0.00000 -0.07312
|
||
|
18 10D 0 -0.23982 0.00000 0.00000 0.03687 0.00000
|
||
|
19 10D+1 0.00000 -0.27846 -0.21161 0.00000 0.26940
|
||
|
20 10D-1 0.00000 0.17681 0.23999 0.00000 0.06768
|
||
|
21 10D+2 0.24197 0.00000 0.00000 -0.14373 0.00000
|
||
|
22 10D-2 0.29654 0.00000 0.00000 -0.20421 0.00000
|
||
|
23 11D 0 1.60160 0.00000 0.00000 3.44851 0.00000
|
||
|
24 11D+1 0.00000 -2.48839 -1.66930 0.00000 -2.66874
|
||
|
25 11D-1 0.00000 -3.60861 -2.61257 0.00000 -0.60926
|
||
|
26 11D+2 -1.58325 0.00000 0.00000 -2.34938 0.00000
|
||
|
27 11D-2 0.42479 0.00000 0.00000 3.64417 0.00000
|
||
|
28 12D 0 0.38518 0.00000 0.00000 0.50177 0.00000
|
||
|
29 12D+1 0.00000 -0.21213 -0.73054 0.00000 -1.26626
|
||
|
30 12D-1 0.00000 -0.88174 -0.41013 0.00000 -0.51638
|
||
|
31 12D+2 -0.29942 0.00000 0.00000 -0.40997 0.00000
|
||
|
32 12D-2 0.14517 0.00000 0.00000 1.07273 0.00000
|
||
|
33 13F 0 0.00000 -0.09332 0.10534 0.00000 0.24334
|
||
|
34 13F+1 0.27413 0.00000 0.00000 -0.08559 0.00000
|
||
|
35 13F-1 0.13462 0.00000 0.00000 0.49700 0.00000
|
||
|
36 13F+2 0.00000 0.11963 0.11557 0.00000 0.35077
|
||
|
37 13F-2 0.00000 -0.51907 -0.38822 0.00000 -0.32184
|
||
|
38 13F+3 0.48152 0.00000 0.00000 0.00612 0.00000
|
||
|
39 13F-3 0.00974 0.00000 0.00000 -0.37797 0.00000
|
||
|
40 14F 0 0.00000 -0.35640 0.09019 0.00000 -0.00678
|
||
|
41 14F+1 -0.79580 0.00000 0.00000 0.28540 0.00000
|
||
|
42 14F-1 0.13974 0.00000 0.00000 0.52625 0.00000
|
||
|
43 14F+2 0.00000 -0.17494 -0.41652 0.00000 0.12028
|
||
|
44 14F-2 0.00000 -0.32153 -0.32276 0.00000 -0.73027
|
||
|
45 14F+3 -0.03196 0.00000 0.00000 0.38476 0.00000
|
||
|
46 14F-3 -0.18155 0.00000 0.00000 -0.48144 0.00000
|
||
|
47 2 O 1S -0.00075 0.00000 0.00000 0.00646 0.00000
|
||
|
48 2S -0.02938 0.00000 0.00000 0.01813 0.00000
|
||
|
49 3S -0.01485 0.00000 0.00000 -0.00421 0.00000
|
||
|
50 4S -1.26750 0.00000 0.00000 0.87667 0.00000
|
||
|
51 5S -1.21803 0.00000 0.00000 0.49207 0.00000
|
||
|
52 6PX -0.03607 0.00000 0.00000 -0.03313 0.00000
|
||
|
53 6PY -0.00671 0.00000 0.00000 0.01127 0.00000
|
||
|
54 6PZ 0.00000 -0.07552 0.02110 0.00000 0.49430
|
||
|
55 7PX -0.03052 0.00000 0.00000 0.13224 0.00000
|
||
|
56 7PY -0.09274 0.00000 0.00000 0.08401 0.00000
|
||
|
57 7PZ 0.00000 0.01299 -0.04883 0.00000 -0.65660
|
||
|
58 8PX -1.00549 0.00000 0.00000 2.67430 0.00000
|
||
|
59 8PY 0.41858 0.00000 0.00000 -1.99844 0.00000
|
||
|
60 8PZ 0.00000 -1.53718 -0.52015 0.00000 1.91754
|
||
|
61 9PX -0.16118 0.00000 0.00000 0.67954 0.00000
|
||
|
62 9PY 0.07974 0.00000 0.00000 -0.32251 0.00000
|
||
|
63 9PZ 0.00000 -0.22174 -0.21459 0.00000 -0.15787
|
||
|
64 10D 0 0.01622 0.00000 0.00000 -0.01090 0.00000
|
||
|
65 10D+1 0.00000 -0.00221 -0.00906 0.00000 -0.02466
|
||
|
66 10D-1 0.00000 -0.01024 -0.00371 0.00000 0.02222
|
||
|
67 10D+2 -0.02533 0.00000 0.00000 0.00236 0.00000
|
||
|
68 10D-2 0.03458 0.00000 0.00000 -0.02154 0.00000
|
||
|
69 11D 0 0.16274 0.00000 0.00000 -0.11008 0.00000
|
||
|
70 11D+1 0.00000 -0.06725 0.01488 0.00000 0.17877
|
||
|
71 11D-1 0.00000 -0.11696 -0.04571 0.00000 0.29064
|
||
|
72 11D+2 -0.05629 0.00000 0.00000 0.16037 0.00000
|
||
|
73 11D-2 0.29184 0.00000 0.00000 0.04107 0.00000
|
||
|
74 12D 0 -0.10067 0.00000 0.00000 -0.03126 0.00000
|
||
|
75 12D+1 0.00000 -0.11467 0.06709 0.00000 -0.08639
|
||
|
76 12D-1 0.00000 -0.71342 -0.47936 0.00000 1.15047
|
||
|
77 12D+2 -0.37995 0.00000 0.00000 1.04137 0.00000
|
||
|
78 12D-2 0.27973 0.00000 0.00000 0.14018 0.00000
|
||
|
79 13F 0 0.00000 0.03207 0.01533 0.00000 0.03545
|
||
|
80 13F+1 -0.03623 0.00000 0.00000 0.00297 0.00000
|
||
|
81 13F-1 0.02346 0.00000 0.00000 -0.02856 0.00000
|
||
|
82 13F+2 0.00000 0.02028 0.04555 0.00000 0.06241
|
||
|
83 13F-2 0.00000 0.02319 0.00421 0.00000 0.00788
|
||
|
84 13F+3 0.06482 0.00000 0.00000 -0.03670 0.00000
|
||
|
85 13F-3 0.00474 0.00000 0.00000 0.00151 0.00000
|
||
|
86 14F 0 0.00000 0.11826 -0.10679 0.00000 -0.42671
|
||
|
87 14F+1 0.24866 0.00000 0.00000 -0.26590 0.00000
|
||
|
88 14F-1 -0.20542 0.00000 0.00000 0.16158 0.00000
|
||
|
89 14F+2 0.00000 -0.02830 -0.06262 0.00000 -0.44007
|
||
|
90 14F-2 0.00000 -0.04539 -0.12158 0.00000 -0.07047
|
||
|
91 14F+3 -0.57107 0.00000 0.00000 0.05778 0.00000
|
||
|
92 14F-3 0.11573 0.00000 0.00000 0.02359 0.00000
|
||
|
93 3 H 1S 0.14808 0.00000 0.00000 0.31378 0.00000
|
||
|
94 2S 3.46100 0.00000 0.00000 9.80863 0.00000
|
||
|
95 3S 7.36313 0.00000 0.00000 9.25731 0.00000
|
||
|
96 4S 0.27939 0.00000 0.00000 0.18759 0.00000
|
||
|
97 5PX -0.01988 0.00000 0.00000 -0.28502 0.00000
|
||
|
98 5PY 0.04531 0.00000 0.00000 -0.08168 0.00000
|
||
|
99 5PZ 0.00000 0.08391 -0.11604 0.00000 -0.14138
|
||
|
100 6PX 0.68455 0.00000 0.00000 5.16586 0.00000
|
||
|
101 6PY -0.54468 0.00000 0.00000 -0.69704 0.00000
|
||
|
102 6PZ 0.00000 -0.32925 0.46849 0.00000 -0.59855
|
||
|
103 7PX 1.77195 0.00000 0.00000 2.79488 0.00000
|
||
|
104 7PY -0.44068 0.00000 0.00000 -0.18793 0.00000
|
||
|
105 7PZ 0.00000 -0.40965 0.02318 0.00000 -0.69974
|
||
|
106 8D 0 -0.43654 0.00000 0.00000 -0.49307 0.00000
|
||
|
107 8D+1 0.00000 0.36115 -0.24462 0.00000 0.09906
|
||
|
108 8D-1 0.00000 0.59493 -0.16312 0.00000 -0.31044
|
||
|
109 8D+2 -0.11083 0.00000 0.00000 0.18245 0.00000
|
||
|
110 8D-2 -0.09171 0.00000 0.00000 -0.16660 0.00000
|
||
|
111 9D 0 0.09202 0.00000 0.00000 -0.17017 0.00000
|
||
|
112 9D+1 0.00000 -0.37298 0.29074 0.00000 -0.47510
|
||
|
113 9D-1 0.00000 -0.11784 0.11503 0.00000 0.18926
|
||
|
114 9D+2 -0.19861 0.00000 0.00000 0.85588 0.00000
|
||
|
115 9D-2 0.05585 0.00000 0.00000 -0.11330 0.00000
|
||
|
116 4 H 1S 0.50432 0.00000 0.00000 -0.06295 0.00000
|
||
|
117 2S 0.75643 0.00000 0.00000 -2.45470 0.00000
|
||
|
118 3S 0.88391 0.00000 0.00000 -0.82964 0.00000
|
||
|
119 4S -0.06546 0.00000 0.00000 -0.09471 0.00000
|
||
|
120 5PX 0.28490 0.00000 0.00000 -0.11571 0.00000
|
||
|
121 5PY 0.11661 0.00000 0.00000 -0.05217 0.00000
|
||
|
122 5PZ 0.00000 -0.11815 0.10017 0.00000 -0.11363
|
||
|
123 6PX -0.46270 0.00000 0.00000 0.43256 0.00000
|
||
|
124 6PY 0.00543 0.00000 0.00000 0.02955 0.00000
|
||
|
125 6PZ 0.00000 0.34570 -0.19149 0.00000 -0.02383
|
||
|
126 7PX -0.27272 0.00000 0.00000 0.12537 0.00000
|
||
|
127 7PY -0.15112 0.00000 0.00000 0.50838 0.00000
|
||
|
128 7PZ 0.00000 0.00816 0.14183 0.00000 0.23360
|
||
|
129 8D 0 -0.55583 0.00000 0.00000 0.41361 0.00000
|
||
|
130 8D+1 0.00000 -0.04941 0.11374 0.00000 0.29184
|
||
|
131 8D-1 0.00000 0.10459 0.02443 0.00000 -0.08687
|
||
|
132 8D+2 -0.11707 0.00000 0.00000 0.24856 0.00000
|
||
|
133 8D-2 0.10097 0.00000 0.00000 0.03575 0.00000
|
||
|
134 9D 0 0.26419 0.00000 0.00000 -0.38405 0.00000
|
||
|
135 9D+1 0.00000 -0.06424 0.07453 0.00000 -0.18411
|
||
|
136 9D-1 0.00000 0.07020 0.16878 0.00000 0.04660
|
||
|
137 9D+2 0.15860 0.00000 0.00000 -0.30095 0.00000
|
||
|
138 9D-2 -0.17189 0.00000 0.00000 -0.21895 0.00000
|
||
|
139 5 H 1S -0.09094 0.23111 0.12303 -0.19177 0.01484
|
||
|
140 2S -0.45667 6.68038 4.91766 -4.72780 4.73244
|
||
|
141 3S -2.43665 6.24906 4.93276 -4.99236 8.82115
|
||
|
142 4S -0.08567 0.28827 0.15856 -0.07321 0.11776
|
||
|
143 5PX 0.09735 0.20537 -0.05046 0.00529 0.10344
|
||
|
144 5PY -0.03111 0.10103 0.04145 0.02423 -0.13011
|
||
|
145 5PZ -0.11774 0.11426 0.16333 -0.13699 0.01253
|
||
|
146 6PX 0.57195 -2.00122 -0.83726 1.32857 -0.62296
|
||
|
147 6PY 0.14292 -1.12110 -0.66032 0.67270 -0.45759
|
||
|
148 6PZ 0.19666 -2.93859 -2.41369 1.77047 -1.69141
|
||
|
149 7PX 0.34292 -1.23313 -0.16579 0.95046 -0.69294
|
||
|
150 7PY 0.35615 -0.38288 -0.33051 0.37821 -0.72040
|
||
|
151 7PZ 0.31686 -1.56263 -1.48517 1.10228 -1.92830
|
||
|
152 8D 0 -0.07777 0.30454 -0.19893 -0.20823 0.04131
|
||
|
153 8D+1 -0.12823 0.04912 0.27718 -0.13301 0.38925
|
||
|
154 8D-1 0.10750 0.19083 0.42216 -0.04346 -0.09854
|
||
|
155 8D+2 0.17109 0.02124 0.31858 0.22544 -0.40042
|
||
|
156 8D-2 -0.17711 0.22035 -0.25293 -0.12112 0.09667
|
||
|
157 9D 0 0.24582 0.17605 0.58924 -0.00719 0.35278
|
||
|
158 9D+1 -0.01266 0.59432 0.16136 -0.34844 -0.14597
|
||
|
159 9D-1 -0.00412 0.21853 -0.03308 -0.04578 0.08293
|
||
|
160 9D+2 -0.23052 0.20391 -0.07281 -0.20696 0.29270
|
||
|
161 9D-2 -0.11684 0.03827 0.13597 -0.10410 -0.04904
|
||
|
162 6 H 1S -0.09094 -0.23111 -0.12303 -0.19177 -0.01484
|
||
|
163 2S -0.45667 -6.68038 -4.91766 -4.72780 -4.73244
|
||
|
164 3S -2.43665 -6.24906 -4.93276 -4.99236 -8.82115
|
||
|
165 4S -0.08567 -0.28827 -0.15856 -0.07321 -0.11776
|
||
|
166 5PX 0.09735 -0.20537 0.05046 0.00529 -0.10344
|
||
|
167 5PY -0.03111 -0.10103 -0.04145 0.02423 0.13011
|
||
|
168 5PZ 0.11774 0.11426 0.16333 0.13699 0.01253
|
||
|
169 6PX 0.57195 2.00122 0.83726 1.32857 0.62296
|
||
|
170 6PY 0.14292 1.12110 0.66032 0.67270 0.45759
|
||
|
171 6PZ -0.19666 -2.93859 -2.41369 -1.77047 -1.69141
|
||
|
172 7PX 0.34292 1.23313 0.16579 0.95046 0.69294
|
||
|
173 7PY 0.35615 0.38288 0.33051 0.37821 0.72040
|
||
|
174 7PZ -0.31686 -1.56263 -1.48517 -1.10228 -1.92830
|
||
|
175 8D 0 -0.07777 -0.30454 0.19893 -0.20823 -0.04131
|
||
|
176 8D+1 0.12823 0.04912 0.27718 0.13301 0.38925
|
||
|
177 8D-1 -0.10750 0.19083 0.42216 0.04346 -0.09854
|
||
|
178 8D+2 0.17109 -0.02124 -0.31858 0.22544 0.40042
|
||
|
179 8D-2 -0.17711 -0.22035 0.25293 -0.12112 -0.09667
|
||
|
180 9D 0 0.24582 -0.17605 -0.58924 -0.00719 -0.35278
|
||
|
181 9D+1 0.01266 0.59432 0.16136 0.34844 -0.14597
|
||
|
182 9D-1 0.00412 0.21853 -0.03308 0.04578 0.08293
|
||
|
183 9D+2 -0.23052 -0.20391 0.07281 -0.20696 -0.29270
|
||
|
184 9D-2 -0.11684 -0.03827 -0.13597 -0.10410 0.04904
|
||
|
136 137 138 139 140
|
||
|
V V V V V
|
||
|
Eigenvalues -- 4.19830 4.22173 4.22797 4.27523 4.46905
|
||
|
1 1 C 1S 0.01942 -0.01752 0.00000 0.07630 0.00000
|
||
|
2 2S -0.44223 -0.01647 0.00000 -1.05670 0.00000
|
||
|
3 3S -0.61594 -0.20255 0.00000 -1.31935 0.00000
|
||
|
4 4S 13.39273 12.37200 0.00000 16.27447 0.00000
|
||
|
5 5S 0.50693 1.06784 0.00000 0.89070 0.00000
|
||
|
6 6PX 0.17315 0.02423 0.00000 -0.04916 0.00000
|
||
|
7 6PY -0.35186 -0.26168 0.00000 -0.05660 0.00000
|
||
|
8 6PZ 0.00000 0.00000 -0.10477 0.00000 0.10451
|
||
|
9 7PX -1.54195 -0.09015 0.00000 0.78886 0.00000
|
||
|
10 7PY 0.86675 -0.81577 0.00000 1.80105 0.00000
|
||
|
11 7PZ 0.00000 0.00000 1.60383 0.00000 -0.27533
|
||
|
12 8PX 2.50518 -1.77513 0.00000 -0.28669 0.00000
|
||
|
13 8PY 2.47221 3.05822 0.00000 -1.26053 0.00000
|
||
|
14 8PZ 0.00000 0.00000 -1.92768 0.00000 0.94819
|
||
|
15 9PX -0.02849 -0.08498 0.00000 0.02318 0.00000
|
||
|
16 9PY 0.24680 0.15475 0.00000 -0.06853 0.00000
|
||
|
17 9PZ 0.00000 0.00000 -0.22314 0.00000 0.08646
|
||
|
18 10D 0 -0.34633 -0.24802 0.00000 0.41579 0.00000
|
||
|
19 10D+1 0.00000 0.00000 -0.02972 0.00000 -0.03872
|
||
|
20 10D-1 0.00000 0.00000 0.00644 0.00000 -0.01183
|
||
|
21 10D+2 -0.01308 -0.77391 0.00000 0.52318 0.00000
|
||
|
22 10D-2 0.43644 -0.26947 0.00000 -0.20908 0.00000
|
||
|
23 11D 0 0.90252 1.14577 0.00000 -0.25674 0.00000
|
||
|
24 11D+1 0.00000 0.00000 1.04403 0.00000 0.29652
|
||
|
25 11D-1 0.00000 0.00000 1.14035 0.00000 -0.27954
|
||
|
26 11D+2 1.44619 2.56318 0.00000 -1.16391 0.00000
|
||
|
27 11D-2 -2.05066 1.82762 0.00000 1.26239 0.00000
|
||
|
28 12D 0 0.77508 0.37736 0.00000 -0.59694 0.00000
|
||
|
29 12D+1 0.00000 0.00000 0.23270 0.00000 1.34328
|
||
|
30 12D-1 0.00000 0.00000 0.58956 0.00000 -0.69917
|
||
|
31 12D+2 -0.01287 0.82215 0.00000 -0.06926 0.00000
|
||
|
32 12D-2 0.00351 -0.68341 0.00000 -0.26090 0.00000
|
||
|
33 13F 0 0.00000 0.00000 0.07329 0.00000 -0.12558
|
||
|
34 13F+1 -0.21512 -0.05491 0.00000 -0.26186 0.00000
|
||
|
35 13F-1 -0.33469 -0.30871 0.00000 -0.28261 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.04352 0.00000 0.25074
|
||
|
37 13F-2 0.00000 0.00000 0.31700 0.00000 -0.04995
|
||
|
38 13F+3 0.09510 0.25164 0.00000 0.19989 0.00000
|
||
|
39 13F-3 -0.40362 -0.21736 0.00000 -0.22835 0.00000
|
||
|
40 14F 0 0.00000 0.00000 0.32808 0.00000 0.47417
|
||
|
41 14F+1 0.89805 1.16101 0.00000 0.96331 0.00000
|
||
|
42 14F-1 0.47096 0.26744 0.00000 1.05850 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.55835 0.00000 0.30724
|
||
|
44 14F-2 0.00000 0.00000 -0.29990 0.00000 -0.19950
|
||
|
45 14F+3 -0.91838 -0.13223 0.00000 0.01957 0.00000
|
||
|
46 14F-3 0.56614 -0.09179 0.00000 0.97907 0.00000
|
||
|
47 2 O 1S -0.04237 -0.03200 0.00000 -0.00534 0.00000
|
||
|
48 2S 0.17384 0.51487 0.00000 -0.22351 0.00000
|
||
|
49 3S 0.13928 0.31638 0.00000 -0.13719 0.00000
|
||
|
50 4S -1.40055 -1.26842 0.00000 -4.22149 0.00000
|
||
|
51 5S 0.60236 0.05400 0.00000 -0.13736 0.00000
|
||
|
52 6PX -0.01374 -0.05400 0.00000 0.08515 0.00000
|
||
|
53 6PY 0.10367 -0.11983 0.00000 0.20778 0.00000
|
||
|
54 6PZ 0.00000 0.00000 0.15986 0.00000 -0.28813
|
||
|
55 7PX -0.21586 -0.28807 0.00000 -0.04695 0.00000
|
||
|
56 7PY 0.34034 1.08191 0.00000 -0.64451 0.00000
|
||
|
57 7PZ 0.00000 0.00000 -0.12991 0.00000 0.15160
|
||
|
58 8PX -2.88888 1.25933 0.00000 0.55467 0.00000
|
||
|
59 8PY -0.69030 -1.53846 0.00000 -0.65354 0.00000
|
||
|
60 8PZ 0.00000 0.00000 2.02248 0.00000 -1.92463
|
||
|
61 9PX -0.10704 0.01385 0.00000 0.09042 0.00000
|
||
|
62 9PY -0.09525 0.05159 0.00000 0.05346 0.00000
|
||
|
63 9PZ 0.00000 0.00000 0.31038 0.00000 -0.13223
|
||
|
64 10D 0 0.02854 0.02461 0.00000 0.00068 0.00000
|
||
|
65 10D+1 0.00000 0.00000 0.00349 0.00000 0.01715
|
||
|
66 10D-1 0.00000 0.00000 -0.00553 0.00000 0.01174
|
||
|
67 10D+2 0.04867 0.04558 0.00000 -0.00674 0.00000
|
||
|
68 10D-2 -0.00334 0.02376 0.00000 0.00507 0.00000
|
||
|
69 11D 0 -0.07564 0.18911 0.00000 -0.16415 0.00000
|
||
|
70 11D+1 0.00000 0.00000 0.09139 0.00000 -0.51946
|
||
|
71 11D-1 0.00000 0.00000 -0.11450 0.00000 0.28129
|
||
|
72 11D+2 -0.30925 -0.01393 0.00000 -0.31995 0.00000
|
||
|
73 11D-2 -0.25633 0.47414 0.00000 0.21945 0.00000
|
||
|
74 12D 0 0.12655 0.58635 0.00000 -0.31256 0.00000
|
||
|
75 12D+1 0.00000 0.00000 -0.07546 0.00000 -1.21359
|
||
|
76 12D-1 0.00000 0.00000 0.98662 0.00000 0.29905
|
||
|
77 12D+2 -0.47044 1.31231 0.00000 -0.76968 0.00000
|
||
|
78 12D-2 -1.37858 1.04675 0.00000 0.22230 0.00000
|
||
|
79 13F 0 0.00000 0.00000 -0.02328 0.00000 0.10403
|
||
|
80 13F+1 0.03682 0.01434 0.00000 -0.00852 0.00000
|
||
|
81 13F-1 -0.01692 -0.07459 0.00000 0.05089 0.00000
|
||
|
82 13F+2 0.00000 0.00000 0.05817 0.00000 -0.07704
|
||
|
83 13F-2 0.00000 0.00000 -0.00832 0.00000 0.07145
|
||
|
84 13F+3 -0.01899 0.04721 0.00000 -0.00524 0.00000
|
||
|
85 13F-3 -0.03947 -0.04123 0.00000 0.05316 0.00000
|
||
|
86 14F 0 0.00000 0.00000 -0.13283 0.00000 0.13761
|
||
|
87 14F+1 -0.05283 -0.20835 0.00000 -0.08750 0.00000
|
||
|
88 14F-1 0.08847 0.32976 0.00000 -0.43151 0.00000
|
||
|
89 14F+2 0.00000 0.00000 -0.34615 0.00000 -0.27562
|
||
|
90 14F-2 0.00000 0.00000 -0.37322 0.00000 -0.08633
|
||
|
91 14F+3 0.02088 -0.33667 0.00000 -0.11444 0.00000
|
||
|
92 14F-3 0.00177 0.38706 0.00000 -0.50992 0.00000
|
||
|
93 3 H 1S 0.14860 0.22842 0.00000 0.59668 0.00000
|
||
|
94 2S -4.85693 -2.59305 0.00000 -2.31387 0.00000
|
||
|
95 3S 0.33780 -4.53906 0.00000 -3.23125 0.00000
|
||
|
96 4S -0.13965 -0.12960 0.00000 -0.01145 0.00000
|
||
|
97 5PX -0.14046 -0.17733 0.00000 -0.12477 0.00000
|
||
|
98 5PY -0.12002 0.28044 0.00000 -0.00654 0.00000
|
||
|
99 5PZ 0.00000 0.00000 0.04616 0.00000 0.12853
|
||
|
100 6PX -1.15190 0.43892 0.00000 0.01523 0.00000
|
||
|
101 6PY 0.42749 0.68361 0.00000 -0.12210 0.00000
|
||
|
102 6PZ 0.00000 0.00000 0.03211 0.00000 -0.18498
|
||
|
103 7PX -0.15685 -0.72305 0.00000 -0.74175 0.00000
|
||
|
104 7PY -0.10330 -0.08924 0.00000 0.16429 0.00000
|
||
|
105 7PZ 0.00000 0.00000 0.32448 0.00000 0.72565
|
||
|
106 8D 0 -0.47417 -0.02889 0.00000 0.13933 0.00000
|
||
|
107 8D+1 0.00000 0.00000 0.02412 0.00000 -0.19139
|
||
|
108 8D-1 0.00000 0.00000 0.38511 0.00000 -0.01226
|
||
|
109 8D+2 -0.08633 0.09706 0.00000 0.38006 0.00000
|
||
|
110 8D-2 0.19275 -0.00477 0.00000 -0.34710 0.00000
|
||
|
111 9D 0 0.15165 -0.27420 0.00000 -0.09946 0.00000
|
||
|
112 9D+1 0.00000 0.00000 0.01023 0.00000 -0.07060
|
||
|
113 9D-1 0.00000 0.00000 -0.28861 0.00000 0.13678
|
||
|
114 9D+2 0.03857 0.37931 0.00000 -0.05032 0.00000
|
||
|
115 9D-2 -0.08682 0.15230 0.00000 -0.10816 0.00000
|
||
|
116 4 H 1S -0.10471 0.08857 0.00000 -0.10288 0.00000
|
||
|
117 2S 1.70114 0.54158 0.00000 0.41057 0.00000
|
||
|
118 3S -0.48534 0.20336 0.00000 -0.83985 0.00000
|
||
|
119 4S 0.06437 0.07199 0.00000 0.00886 0.00000
|
||
|
120 5PX -0.09636 0.09874 0.00000 -0.01485 0.00000
|
||
|
121 5PY -0.19711 0.40922 0.00000 -0.14933 0.00000
|
||
|
122 5PZ 0.00000 0.00000 0.25366 0.00000 -0.97345
|
||
|
123 6PX -0.12628 -1.00863 0.00000 -0.07248 0.00000
|
||
|
124 6PY 0.94385 -0.45145 0.00000 0.45200 0.00000
|
||
|
125 6PZ 0.00000 0.00000 -0.50152 0.00000 2.46540
|
||
|
126 7PX 0.31055 -0.26192 0.00000 0.08823 0.00000
|
||
|
127 7PY 0.05851 -0.19726 0.00000 -0.01548 0.00000
|
||
|
128 7PZ 0.00000 0.00000 -0.24472 0.00000 0.30070
|
||
|
129 8D 0 0.06946 -0.02629 0.00000 -0.00298 0.00000
|
||
|
130 8D+1 0.00000 0.00000 0.48457 0.00000 -0.65478
|
||
|
131 8D-1 0.00000 0.00000 0.91012 0.00000 0.50393
|
||
|
132 8D+2 0.05177 0.18882 0.00000 -0.08368 0.00000
|
||
|
133 8D-2 -0.27583 -0.04929 0.00000 0.10624 0.00000
|
||
|
134 9D 0 0.12725 -0.24246 0.00000 -0.06950 0.00000
|
||
|
135 9D+1 0.00000 0.00000 0.05952 0.00000 -0.60931
|
||
|
136 9D-1 0.00000 0.00000 -0.54836 0.00000 0.08029
|
||
|
137 9D+2 0.04395 0.16070 0.00000 -0.11604 0.00000
|
||
|
138 9D-2 -0.12462 0.07088 0.00000 -0.31996 0.00000
|
||
|
139 5 H 1S 0.43602 0.13253 -0.11893 0.36170 -0.00888
|
||
|
140 2S -2.81596 -3.06042 -1.71709 -4.05855 0.10142
|
||
|
141 3S -3.93691 -1.85876 1.08951 -1.84740 -1.50521
|
||
|
142 4S -0.05374 -0.07961 0.15847 -0.08796 -0.06200
|
||
|
143 5PX 0.10973 0.04048 -0.00735 0.09275 0.13990
|
||
|
144 5PY 0.15421 0.16640 -0.04847 -0.18392 -0.23034
|
||
|
145 5PZ 0.11405 0.12471 -0.03105 0.13287 -0.00228
|
||
|
146 6PX 0.15094 -0.24566 0.30601 0.24253 -0.37330
|
||
|
147 6PY 0.24648 0.45494 0.69305 0.19373 0.59676
|
||
|
148 6PZ -0.39454 0.05695 0.78544 0.72798 -0.23400
|
||
|
149 7PX 0.68096 0.16308 -0.15382 0.04647 -0.46769
|
||
|
150 7PY 0.30656 0.33663 -0.34848 0.35261 0.61755
|
||
|
151 7PZ 0.53069 0.10964 -0.19561 0.64122 0.19156
|
||
|
152 8D 0 0.23579 0.00514 -0.15235 0.06722 -0.14945
|
||
|
153 8D+1 0.06608 0.27604 -0.01959 0.13243 0.19222
|
||
|
154 8D-1 -0.00351 0.03521 -0.02629 0.26603 -0.15968
|
||
|
155 8D+2 0.10897 -0.13662 -0.15100 0.09419 0.01008
|
||
|
156 8D-2 0.34871 -0.35020 -0.18799 -0.13004 -0.07250
|
||
|
157 9D 0 0.26348 0.17122 -0.07806 -0.08760 0.00540
|
||
|
158 9D+1 0.12325 0.24692 -0.12374 0.00102 0.11876
|
||
|
159 9D-1 0.14370 -0.02739 -0.18718 0.02125 -0.04096
|
||
|
160 9D+2 -0.11197 0.20499 0.02391 -0.08245 0.12065
|
||
|
161 9D-2 -0.23272 0.30129 -0.02982 0.22809 -0.01017
|
||
|
162 6 H 1S 0.43602 0.13253 0.11893 0.36170 0.00888
|
||
|
163 2S -2.81596 -3.06042 1.71709 -4.05855 -0.10142
|
||
|
164 3S -3.93691 -1.85876 -1.08951 -1.84740 1.50521
|
||
|
165 4S -0.05374 -0.07961 -0.15847 -0.08796 0.06200
|
||
|
166 5PX 0.10973 0.04048 0.00735 0.09275 -0.13990
|
||
|
167 5PY 0.15421 0.16640 0.04847 -0.18392 0.23034
|
||
|
168 5PZ -0.11405 -0.12471 -0.03105 -0.13287 -0.00228
|
||
|
169 6PX 0.15094 -0.24566 -0.30601 0.24253 0.37330
|
||
|
170 6PY 0.24648 0.45494 -0.69305 0.19373 -0.59676
|
||
|
171 6PZ 0.39454 -0.05695 0.78544 -0.72798 -0.23400
|
||
|
172 7PX 0.68096 0.16308 0.15382 0.04647 0.46769
|
||
|
173 7PY 0.30656 0.33663 0.34848 0.35261 -0.61755
|
||
|
174 7PZ -0.53069 -0.10964 -0.19561 -0.64122 0.19156
|
||
|
175 8D 0 0.23579 0.00514 0.15235 0.06722 0.14945
|
||
|
176 8D+1 -0.06608 -0.27604 -0.01959 -0.13243 0.19222
|
||
|
177 8D-1 0.00351 -0.03521 -0.02629 -0.26603 -0.15968
|
||
|
178 8D+2 0.10897 -0.13662 0.15100 0.09419 -0.01008
|
||
|
179 8D-2 0.34871 -0.35020 0.18799 -0.13004 0.07250
|
||
|
180 9D 0 0.26348 0.17122 0.07806 -0.08760 -0.00540
|
||
|
181 9D+1 -0.12325 -0.24692 -0.12374 -0.00102 0.11876
|
||
|
182 9D-1 -0.14370 0.02739 -0.18718 -0.02125 -0.04096
|
||
|
183 9D+2 -0.11197 0.20499 -0.02391 -0.08245 -0.12065
|
||
|
184 9D-2 -0.23272 0.30129 0.02982 0.22809 0.01017
|
||
|
141 142 143 144 145
|
||
|
V V V V V
|
||
|
Eigenvalues -- 4.49457 4.51613 4.54040 4.60274 4.63599
|
||
|
1 1 C 1S 0.02986 0.00000 -0.04363 0.03374 0.00000
|
||
|
2 2S -0.33382 0.00000 0.09288 0.00509 0.00000
|
||
|
3 3S -0.56457 0.00000 0.00640 0.03576 0.00000
|
||
|
4 4S 8.22564 0.00000 5.04629 -0.74088 0.00000
|
||
|
5 5S 1.23173 0.00000 0.25438 1.16004 0.00000
|
||
|
6 6PX -0.18960 0.00000 0.01510 0.10285 0.00000
|
||
|
7 6PY 0.15940 0.00000 -0.13135 0.06545 0.00000
|
||
|
8 6PZ 0.00000 -0.23748 0.00000 0.00000 0.33445
|
||
|
9 7PX 3.00635 0.00000 1.47308 -0.01550 0.00000
|
||
|
10 7PY -0.32813 0.00000 0.28289 -0.70244 0.00000
|
||
|
11 7PZ 0.00000 1.72533 0.00000 0.00000 -0.46479
|
||
|
12 8PX 2.44948 0.00000 0.24054 -2.49977 0.00000
|
||
|
13 8PY 0.92319 0.00000 -0.98988 -0.38286 0.00000
|
||
|
14 8PZ 0.00000 -1.55494 0.00000 0.00000 -0.21796
|
||
|
15 9PX -0.02286 0.00000 -0.01035 -0.13393 0.00000
|
||
|
16 9PY 0.09859 0.00000 -0.23815 -0.11187 0.00000
|
||
|
17 9PZ 0.00000 -0.22254 0.00000 0.00000 -0.05645
|
||
|
18 10D 0 0.01988 0.00000 -0.33909 0.11448 0.00000
|
||
|
19 10D+1 0.00000 -0.05623 0.00000 0.00000 -0.06791
|
||
|
20 10D-1 0.00000 0.00665 0.00000 0.00000 0.19196
|
||
|
21 10D+2 0.14153 0.00000 -0.44544 0.25476 0.00000
|
||
|
22 10D-2 -0.12599 0.00000 -0.03810 0.14316 0.00000
|
||
|
23 11D 0 0.46118 0.00000 2.05460 -0.06027 0.00000
|
||
|
24 11D+1 0.00000 0.35563 0.00000 0.00000 -0.38671
|
||
|
25 11D-1 0.00000 0.11321 0.00000 0.00000 0.45384
|
||
|
26 11D+2 -1.33106 0.00000 1.53699 -1.45986 0.00000
|
||
|
27 11D-2 0.33604 0.00000 1.68625 2.02563 0.00000
|
||
|
28 12D 0 0.18940 0.00000 0.30608 -0.79898 0.00000
|
||
|
29 12D+1 0.00000 -0.41365 0.00000 0.00000 -0.20401
|
||
|
30 12D-1 0.00000 0.60319 0.00000 0.00000 0.11200
|
||
|
31 12D+2 -0.83229 0.00000 0.67746 -0.42847 0.00000
|
||
|
32 12D-2 0.63052 0.00000 0.83896 1.04723 0.00000
|
||
|
33 13F 0 0.00000 -0.01695 0.00000 0.00000 0.54608
|
||
|
34 13F+1 -0.36700 0.00000 0.40429 -0.09207 0.00000
|
||
|
35 13F-1 0.41310 0.00000 0.12606 0.25286 0.00000
|
||
|
36 13F+2 0.00000 0.02470 0.00000 0.00000 0.32372
|
||
|
37 13F-2 0.00000 0.38268 0.00000 0.00000 0.34104
|
||
|
38 13F+3 0.15844 0.00000 0.36765 0.50113 0.00000
|
||
|
39 13F-3 -0.05606 0.00000 -0.42095 -0.00400 0.00000
|
||
|
40 14F 0 0.00000 -0.27623 0.00000 0.00000 0.24789
|
||
|
41 14F+1 0.53799 0.00000 0.99593 -0.26774 0.00000
|
||
|
42 14F-1 0.41869 0.00000 0.22275 0.29846 0.00000
|
||
|
43 14F+2 0.00000 -0.59960 0.00000 0.00000 0.23221
|
||
|
44 14F-2 0.00000 0.39317 0.00000 0.00000 0.11987
|
||
|
45 14F+3 0.18162 0.00000 0.16773 0.14684 0.00000
|
||
|
46 14F-3 0.20307 0.00000 -0.41410 -0.17013 0.00000
|
||
|
47 2 O 1S 0.00813 0.00000 -0.01584 -0.00956 0.00000
|
||
|
48 2S 0.05905 0.00000 0.20427 -0.39839 0.00000
|
||
|
49 3S 0.05793 0.00000 0.10575 -0.22653 0.00000
|
||
|
50 4S -2.97689 0.00000 -1.94122 -4.67378 0.00000
|
||
|
51 5S -1.17993 0.00000 -1.05193 -4.98476 0.00000
|
||
|
52 6PX 0.01012 0.00000 0.22405 0.48575 0.00000
|
||
|
53 6PY -0.06494 0.00000 -0.05957 -0.04101 0.00000
|
||
|
54 6PZ 0.00000 0.68460 0.00000 0.00000 -0.25799
|
||
|
55 7PX 0.11696 0.00000 -0.63120 -1.26270 0.00000
|
||
|
56 7PY -0.10220 0.00000 0.65145 -0.04255 0.00000
|
||
|
57 7PZ 0.00000 -0.94001 0.00000 0.00000 0.25609
|
||
|
58 8PX -0.59232 0.00000 0.92498 2.33167 0.00000
|
||
|
59 8PY -1.41840 0.00000 -0.27029 -1.41303 0.00000
|
||
|
60 8PZ 0.00000 -0.50674 0.00000 0.00000 1.04961
|
||
|
61 9PX 0.18942 0.00000 0.15352 -0.03504 0.00000
|
||
|
62 9PY -0.53667 0.00000 -0.01196 -0.55255 0.00000
|
||
|
63 9PZ 0.00000 0.03883 0.00000 0.00000 0.19519
|
||
|
64 10D 0 0.00589 0.00000 0.04480 0.04434 0.00000
|
||
|
65 10D+1 0.00000 -0.00576 0.00000 0.00000 0.04363
|
||
|
66 10D-1 0.00000 -0.03391 0.00000 0.00000 0.05638
|
||
|
67 10D+2 -0.01377 0.00000 -0.00636 -0.08928 0.00000
|
||
|
68 10D-2 -0.04181 0.00000 0.03184 0.09121 0.00000
|
||
|
69 11D 0 0.26903 0.00000 0.10186 -0.10645 0.00000
|
||
|
70 11D+1 0.00000 0.27922 0.00000 0.00000 -0.15065
|
||
|
71 11D-1 0.00000 -0.22366 0.00000 0.00000 0.62628
|
||
|
72 11D+2 0.31440 0.00000 -0.16008 0.00452 0.00000
|
||
|
73 11D-2 0.15454 0.00000 0.36542 0.26268 0.00000
|
||
|
74 12D 0 0.13400 0.00000 0.02833 0.28120 0.00000
|
||
|
75 12D+1 0.00000 -0.18395 0.00000 0.00000 0.41033
|
||
|
76 12D-1 0.00000 -0.23040 0.00000 0.00000 0.57571
|
||
|
77 12D+2 -0.15164 0.00000 -0.18138 0.65542 0.00000
|
||
|
78 12D-2 -0.56592 0.00000 0.52750 1.26237 0.00000
|
||
|
79 13F 0 0.00000 0.04258 0.00000 0.00000 0.02034
|
||
|
80 13F+1 -0.02180 0.00000 0.01831 0.04656 0.00000
|
||
|
81 13F-1 0.00728 0.00000 -0.07246 0.00277 0.00000
|
||
|
82 13F+2 0.00000 -0.06397 0.00000 0.00000 0.06068
|
||
|
83 13F-2 0.00000 -0.00149 0.00000 0.00000 -0.04446
|
||
|
84 13F+3 0.00028 0.00000 0.04108 0.06733 0.00000
|
||
|
85 13F-3 0.05371 0.00000 -0.03598 0.05218 0.00000
|
||
|
86 14F 0 0.00000 0.05911 0.00000 0.00000 -0.25498
|
||
|
87 14F+1 0.18192 0.00000 -0.20858 -0.42026 0.00000
|
||
|
88 14F-1 0.05770 0.00000 0.26460 0.22673 0.00000
|
||
|
89 14F+2 0.00000 0.37054 0.00000 0.00000 -0.41542
|
||
|
90 14F-2 0.00000 0.28885 0.00000 0.00000 0.57415
|
||
|
91 14F+3 0.46176 0.00000 -0.32532 -0.74852 0.00000
|
||
|
92 14F-3 -0.37795 0.00000 -0.13701 -0.11322 0.00000
|
||
|
93 3 H 1S 0.27386 0.00000 0.11528 0.23739 0.00000
|
||
|
94 2S 1.81012 0.00000 0.49179 2.19271 0.00000
|
||
|
95 3S 3.01331 0.00000 0.47646 -0.82432 0.00000
|
||
|
96 4S -0.04912 0.00000 0.06163 -0.14370 0.00000
|
||
|
97 5PX 0.01687 0.00000 -0.30151 0.05191 0.00000
|
||
|
98 5PY 0.29205 0.00000 -0.13907 0.02882 0.00000
|
||
|
99 5PZ 0.00000 -0.12183 0.00000 0.00000 0.06685
|
||
|
100 6PX 1.32102 0.00000 1.30932 0.96300 0.00000
|
||
|
101 6PY -1.00663 0.00000 0.79318 -0.10457 0.00000
|
||
|
102 6PZ 0.00000 0.37856 0.00000 0.00000 -0.01600
|
||
|
103 7PX 0.59365 0.00000 0.51276 -0.14926 0.00000
|
||
|
104 7PY -0.45603 0.00000 0.72910 0.05820 0.00000
|
||
|
105 7PZ 0.00000 -0.04500 0.00000 0.00000 -0.07365
|
||
|
106 8D 0 -0.22606 0.00000 0.40776 -0.11610 0.00000
|
||
|
107 8D+1 0.00000 -0.09497 0.00000 0.00000 0.18688
|
||
|
108 8D-1 0.00000 0.49281 0.00000 0.00000 0.36437
|
||
|
109 8D+2 0.22595 0.00000 0.36419 0.26157 0.00000
|
||
|
110 8D-2 -0.15029 0.00000 -0.23927 0.19834 0.00000
|
||
|
111 9D 0 -0.00705 0.00000 -0.27202 -0.13792 0.00000
|
||
|
112 9D+1 0.00000 0.07913 0.00000 0.00000 -0.00332
|
||
|
113 9D-1 0.00000 -0.25504 0.00000 0.00000 -0.07909
|
||
|
114 9D+2 0.18520 0.00000 0.33659 -0.13960 0.00000
|
||
|
115 9D-2 -0.46635 0.00000 0.13579 -0.17697 0.00000
|
||
|
116 4 H 1S -0.33602 0.00000 -0.15417 -0.12653 0.00000
|
||
|
117 2S 1.04433 0.00000 1.29900 0.45850 0.00000
|
||
|
118 3S -0.70727 0.00000 1.86491 5.00202 0.00000
|
||
|
119 4S -0.09380 0.00000 -0.01733 0.11781 0.00000
|
||
|
120 5PX -0.13412 0.00000 0.19059 0.73985 0.00000
|
||
|
121 5PY 0.03704 0.00000 -0.04805 -0.13139 0.00000
|
||
|
122 5PZ 0.00000 -0.67475 0.00000 0.00000 0.33992
|
||
|
123 6PX -0.10822 0.00000 -1.22481 -2.13485 0.00000
|
||
|
124 6PY 0.10798 0.00000 0.70280 0.81093 0.00000
|
||
|
125 6PZ 0.00000 0.76815 0.00000 0.00000 -0.10468
|
||
|
126 7PX 0.31401 0.00000 -0.61987 -1.43417 0.00000
|
||
|
127 7PY 0.03501 0.00000 0.46821 1.06654 0.00000
|
||
|
128 7PZ 0.00000 0.33734 0.00000 0.00000 0.07108
|
||
|
129 8D 0 -0.44584 0.00000 -0.09523 0.33354 0.00000
|
||
|
130 8D+1 0.00000 0.06395 0.00000 0.00000 -0.36700
|
||
|
131 8D-1 0.00000 -0.42113 0.00000 0.00000 -0.41238
|
||
|
132 8D+2 -0.22621 0.00000 -0.00438 0.40739 0.00000
|
||
|
133 8D-2 0.48706 0.00000 -0.09493 -0.39645 0.00000
|
||
|
134 9D 0 0.16107 0.00000 -0.19038 -0.70619 0.00000
|
||
|
135 9D+1 0.00000 -0.34183 0.00000 0.00000 0.10007
|
||
|
136 9D-1 0.00000 0.34906 0.00000 0.00000 0.17749
|
||
|
137 9D+2 0.19200 0.00000 0.23515 0.20515 0.00000
|
||
|
138 9D-2 -0.01344 0.00000 -0.42953 -0.54069 0.00000
|
||
|
139 5 H 1S 0.12422 -0.11521 -0.17832 -0.09350 -0.08457
|
||
|
140 2S -2.68966 -1.01771 -3.02961 0.26169 0.18423
|
||
|
141 3S -3.18229 1.12007 -1.55306 1.08171 -0.44144
|
||
|
142 4S -0.09238 0.14800 0.00909 -0.02560 0.00838
|
||
|
143 5PX -0.03711 0.04112 0.14481 -0.13582 -0.17792
|
||
|
144 5PY 0.12880 0.22115 -0.31658 0.04075 -0.36105
|
||
|
145 5PZ -0.10235 -0.09189 0.19464 -0.12882 0.03581
|
||
|
146 6PX 0.44989 0.29190 0.20951 0.38163 0.38577
|
||
|
147 6PY 0.07047 -0.34994 1.40950 -0.50291 0.58562
|
||
|
148 6PZ 0.74827 0.86002 0.32545 0.23533 -0.16285
|
||
|
149 7PX 0.65026 -0.02288 -0.09690 -0.21467 0.07708
|
||
|
150 7PY -0.22128 -0.51167 0.67226 -0.66114 0.34278
|
||
|
151 7PZ 0.69037 0.00267 0.10374 0.14954 0.05727
|
||
|
152 8D 0 -0.05814 -0.06073 -0.09940 -0.01611 -0.05712
|
||
|
153 8D+1 0.16456 -0.02152 -0.26518 0.11665 -0.07867
|
||
|
154 8D-1 -0.40798 0.11943 -0.16568 -0.08977 -0.04382
|
||
|
155 8D+2 -0.24720 0.02105 0.05624 -0.28947 -0.27356
|
||
|
156 8D-2 0.23135 -0.22983 0.29151 -0.01966 -0.42027
|
||
|
157 9D 0 -0.05671 -0.18769 0.26473 -0.10134 0.24076
|
||
|
158 9D+1 -0.19788 -0.17911 0.16858 -0.18379 -0.02758
|
||
|
159 9D-1 0.23618 -0.11393 -0.21569 0.17470 -0.20429
|
||
|
160 9D+2 -0.00873 0.03225 0.23384 0.07808 0.18870
|
||
|
161 9D-2 -0.12979 0.14630 -0.24672 0.03849 -0.06556
|
||
|
162 6 H 1S 0.12422 0.11521 -0.17832 -0.09350 0.08457
|
||
|
163 2S -2.68966 1.01771 -3.02961 0.26169 -0.18423
|
||
|
164 3S -3.18229 -1.12007 -1.55306 1.08171 0.44144
|
||
|
165 4S -0.09238 -0.14800 0.00909 -0.02560 -0.00838
|
||
|
166 5PX -0.03711 -0.04112 0.14481 -0.13582 0.17792
|
||
|
167 5PY 0.12880 -0.22115 -0.31658 0.04075 0.36105
|
||
|
168 5PZ 0.10235 -0.09189 -0.19464 0.12882 0.03581
|
||
|
169 6PX 0.44989 -0.29190 0.20951 0.38163 -0.38577
|
||
|
170 6PY 0.07047 0.34994 1.40950 -0.50291 -0.58562
|
||
|
171 6PZ -0.74827 0.86002 -0.32545 -0.23533 -0.16285
|
||
|
172 7PX 0.65026 0.02288 -0.09690 -0.21467 -0.07708
|
||
|
173 7PY -0.22128 0.51167 0.67226 -0.66114 -0.34278
|
||
|
174 7PZ -0.69037 0.00267 -0.10374 -0.14954 0.05727
|
||
|
175 8D 0 -0.05814 0.06073 -0.09940 -0.01611 0.05712
|
||
|
176 8D+1 -0.16456 -0.02152 0.26518 -0.11665 -0.07867
|
||
|
177 8D-1 0.40798 0.11943 0.16568 0.08977 -0.04382
|
||
|
178 8D+2 -0.24720 -0.02105 0.05624 -0.28947 0.27356
|
||
|
179 8D-2 0.23135 0.22983 0.29151 -0.01966 0.42027
|
||
|
180 9D 0 -0.05671 0.18769 0.26473 -0.10134 -0.24076
|
||
|
181 9D+1 0.19788 -0.17911 -0.16858 0.18379 -0.02758
|
||
|
182 9D-1 -0.23618 -0.11393 0.21569 -0.17470 -0.20429
|
||
|
183 9D+2 -0.00873 -0.03225 0.23384 0.07808 -0.18870
|
||
|
184 9D-2 -0.12979 -0.14630 -0.24672 0.03849 0.06556
|
||
|
146 147 148 149 150
|
||
|
V V V V V
|
||
|
Eigenvalues -- 4.74839 4.75039 4.75413 4.90229 4.96000
|
||
|
1 1 C 1S 0.00000 0.04566 -0.02785 -0.01929 -0.04835
|
||
|
2 2S 0.00000 -0.07117 0.03277 -0.32707 0.20957
|
||
|
3 3S 0.00000 -0.23150 0.17002 -0.44955 0.14847
|
||
|
4 4S 0.00000 4.66735 -3.69563 1.48195 6.50621
|
||
|
5 5S 0.00000 0.70913 -1.13917 -0.84108 0.83382
|
||
|
6 6PX 0.00000 -0.33252 -0.31860 -0.25724 -0.11405
|
||
|
7 6PY 0.00000 -0.05631 -0.01431 -0.09782 0.13547
|
||
|
8 6PZ -0.44185 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PX 0.00000 1.05586 2.67760 0.37529 1.84734
|
||
|
10 7PY 0.00000 1.06433 -0.37092 0.84706 -1.41719
|
||
|
11 7PZ 2.95675 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PX 0.00000 -1.72416 -2.75877 1.57386 0.28423
|
||
|
13 8PY 0.00000 1.20546 -1.06152 -2.59396 0.52012
|
||
|
14 8PZ -0.94475 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PX 0.00000 -0.31303 -0.71233 0.13548 -0.10075
|
||
|
16 9PY 0.00000 0.22349 0.01226 -0.29123 0.18811
|
||
|
17 9PZ -0.72040 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10D 0 0.00000 -0.14690 -0.31995 -0.05525 -0.05842
|
||
|
19 10D+1 -0.48962 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.30468 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.14010 0.12817 -0.02218 -0.13415
|
||
|
22 10D-2 0.00000 0.18782 0.28959 -0.05440 -0.08133
|
||
|
23 11D 0 0.00000 1.24412 3.82510 1.05090 1.59781
|
||
|
24 11D+1 4.95454 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.09248 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 -1.99434 -1.58038 1.05928 -1.17348
|
||
|
27 11D-2 0.00000 -0.47822 -0.11349 0.15856 0.67845
|
||
|
28 12D 0 0.00000 0.16377 0.60939 -0.52007 0.14601
|
||
|
29 12D+1 1.42417 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12D-1 -0.52273 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12D+2 0.00000 0.33923 -0.45339 -0.36524 0.15631
|
||
|
32 12D-2 0.00000 -0.39327 -1.24685 -0.50045 -0.67960
|
||
|
33 13F 0 0.10813 0.00000 0.00000 0.00000 0.00000
|
||
|
34 13F+1 0.00000 0.11536 -0.01085 -0.16871 -0.11706
|
||
|
35 13F-1 0.00000 -0.19611 0.17270 0.25931 0.08792
|
||
|
36 13F+2 0.06746 0.00000 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.09137 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.04761 0.22720 -0.36277 -0.49490
|
||
|
39 13F-3 0.00000 -0.14982 0.12932 0.40234 -0.36096
|
||
|
40 14F 0 0.55197 0.00000 0.00000 0.00000 0.00000
|
||
|
41 14F+1 0.00000 -0.36966 0.26549 0.70669 0.23756
|
||
|
42 14F-1 0.00000 1.19783 0.13091 0.53646 0.62677
|
||
|
43 14F+2 0.54734 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 1.02051 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 -0.01649 1.10269 -0.87556 -0.07145
|
||
|
46 14F-3 0.00000 -0.15997 -0.37558 -1.10186 -0.25710
|
||
|
47 2 O 1S 0.00000 0.00346 0.00329 0.01386 -0.01814
|
||
|
48 2S 0.00000 -0.19686 0.10355 -0.05534 0.21834
|
||
|
49 3S 0.00000 -0.11699 0.05711 -0.03469 0.15056
|
||
|
50 4S 0.00000 -3.55904 3.17388 -1.27233 -4.39636
|
||
|
51 5S 0.00000 -1.00562 2.75448 0.82872 -0.14535
|
||
|
52 6PX 0.00000 0.18827 -0.18385 0.20498 0.24805
|
||
|
53 6PY 0.00000 0.04763 -0.02343 -0.10526 0.01204
|
||
|
54 6PZ -0.09824 0.00000 0.00000 0.00000 0.00000
|
||
|
55 7PX 0.00000 -0.58767 0.50671 -0.28004 -0.53276
|
||
|
56 7PY 0.00000 0.12454 -0.12668 0.13907 0.18370
|
||
|
57 7PZ 0.20075 0.00000 0.00000 0.00000 0.00000
|
||
|
58 8PX 0.00000 -1.53145 2.20110 -1.94806 -1.56269
|
||
|
59 8PY 0.00000 1.91322 -1.13973 3.36802 -3.28074
|
||
|
60 8PZ 0.75530 0.00000 0.00000 0.00000 0.00000
|
||
|
61 9PX 0.00000 -0.36174 0.38792 -0.26063 -0.18560
|
||
|
62 9PY 0.00000 0.36820 0.22393 0.76567 -0.11154
|
||
|
63 9PZ 0.39611 0.00000 0.00000 0.00000 0.00000
|
||
|
64 10D 0 0.00000 0.01193 -0.02910 -0.02210 0.07524
|
||
|
65 10D+1 -0.00900 0.00000 0.00000 0.00000 0.00000
|
||
|
66 10D-1 -0.00343 0.00000 0.00000 0.00000 0.00000
|
||
|
67 10D+2 0.00000 0.01248 0.00420 -0.06234 0.03119
|
||
|
68 10D-2 0.00000 -0.03144 0.02001 -0.03562 0.00445
|
||
|
69 11D 0 0.00000 0.02765 -0.10848 0.10539 0.24097
|
||
|
70 11D+1 -0.03893 0.00000 0.00000 0.00000 0.00000
|
||
|
71 11D-1 -0.01371 0.00000 0.00000 0.00000 0.00000
|
||
|
72 11D+2 0.00000 0.16464 -0.07273 0.22823 0.15338
|
||
|
73 11D-2 0.00000 0.28241 -0.14789 -0.05755 -0.08699
|
||
|
74 12D 0 0.00000 0.50341 -0.27891 -0.30794 0.37499
|
||
|
75 12D+1 0.21299 0.00000 0.00000 0.00000 0.00000
|
||
|
76 12D-1 0.17786 0.00000 0.00000 0.00000 0.00000
|
||
|
77 12D+2 0.00000 -0.42146 0.42655 -1.26506 0.60402
|
||
|
78 12D-2 0.00000 1.00344 0.11202 -0.01166 -1.44314
|
||
|
79 13F 0 -0.01602 0.00000 0.00000 0.00000 0.00000
|
||
|
80 13F+1 0.00000 0.03650 -0.01845 -0.00957 0.01982
|
||
|
81 13F-1 0.00000 -0.00947 0.02868 -0.03615 -0.00493
|
||
|
82 13F+2 0.01803 0.00000 0.00000 0.00000 0.00000
|
||
|
83 13F-2 0.01689 0.00000 0.00000 0.00000 0.00000
|
||
|
84 13F+3 0.00000 0.04717 -0.00479 0.01883 -0.08581
|
||
|
85 13F-3 0.00000 0.08632 -0.07231 0.04935 -0.02930
|
||
|
86 14F 0 -0.03538 0.00000 0.00000 0.00000 0.00000
|
||
|
87 14F+1 0.00000 -0.03821 -0.00382 0.12382 0.13499
|
||
|
88 14F-1 0.00000 -0.07961 -0.07272 -0.14080 0.13208
|
||
|
89 14F+2 0.00631 0.00000 0.00000 0.00000 0.00000
|
||
|
90 14F-2 -0.13587 0.00000 0.00000 0.00000 0.00000
|
||
|
91 14F+3 0.00000 0.25132 -0.30009 0.58411 0.64354
|
||
|
92 14F-3 0.00000 -0.02224 0.16714 -0.19412 0.07492
|
||
|
93 3 H 1S 0.00000 0.37480 0.21020 0.02069 0.17256
|
||
|
94 2S 0.00000 1.39590 4.87154 -0.73176 2.22186
|
||
|
95 3S 0.00000 -2.95867 -0.94056 0.58108 -1.09139
|
||
|
96 4S 0.00000 -0.35263 -0.49378 0.17614 -0.14326
|
||
|
97 5PX 0.00000 0.35127 0.11177 -0.28089 -0.16896
|
||
|
98 5PY 0.00000 0.21618 0.24269 -0.98780 -0.16608
|
||
|
99 5PZ -1.03034 0.00000 0.00000 0.00000 0.00000
|
||
|
100 6PX 0.00000 0.00615 1.65299 0.28217 1.73761
|
||
|
101 6PY 0.00000 -0.92057 -1.77783 2.79788 0.69720
|
||
|
102 6PZ 2.99044 0.00000 0.00000 0.00000 0.00000
|
||
|
103 7PX 0.00000 -0.43710 -0.13893 0.22497 0.11400
|
||
|
104 7PY 0.00000 -0.05827 -0.69920 0.49618 -0.13257
|
||
|
105 7PZ 1.68403 0.00000 0.00000 0.00000 0.00000
|
||
|
106 8D 0 0.00000 0.19756 -0.18367 -0.19217 -0.05875
|
||
|
107 8D+1 0.11684 0.00000 0.00000 0.00000 0.00000
|
||
|
108 8D-1 0.02087 0.00000 0.00000 0.00000 0.00000
|
||
|
109 8D+2 0.00000 -0.13355 -0.11291 -0.06685 0.38677
|
||
|
110 8D-2 0.00000 -0.19178 -0.16982 0.38809 0.49101
|
||
|
111 9D 0 0.00000 -0.28908 -0.05862 0.31113 -0.11214
|
||
|
112 9D+1 1.09718 0.00000 0.00000 0.00000 0.00000
|
||
|
113 9D-1 -0.18261 0.00000 0.00000 0.00000 0.00000
|
||
|
114 9D+2 0.00000 -0.27217 0.13493 0.55517 0.54925
|
||
|
115 9D-2 0.00000 -0.20114 -0.49589 0.57194 0.01145
|
||
|
116 4 H 1S 0.00000 -0.30801 0.28689 -0.30516 -0.42490
|
||
|
117 2S 0.00000 3.33437 -2.56980 2.16834 1.82930
|
||
|
118 3S 0.00000 1.70434 -2.93745 -0.90059 -0.59273
|
||
|
119 4S 0.00000 0.28006 0.02280 -0.00427 0.12587
|
||
|
120 5PX 0.00000 0.22540 -0.21617 0.27532 -0.03542
|
||
|
121 5PY 0.00000 0.57465 -0.27738 0.50688 -0.78655
|
||
|
122 5PZ 0.14641 0.00000 0.00000 0.00000 0.00000
|
||
|
123 6PX 0.00000 -1.64204 1.36422 -1.12051 -0.94140
|
||
|
124 6PY 0.00000 -1.45393 0.55121 -1.38737 1.80826
|
||
|
125 6PZ -0.38818 0.00000 0.00000 0.00000 0.00000
|
||
|
126 7PX 0.00000 -0.54699 0.84916 -0.12548 0.00613
|
||
|
127 7PY 0.00000 -0.51462 -0.17201 -1.02592 -0.01309
|
||
|
128 7PZ -0.39520 0.00000 0.00000 0.00000 0.00000
|
||
|
129 8D 0 0.00000 -0.09521 0.12397 -0.22092 -0.32716
|
||
|
130 8D+1 0.04769 0.00000 0.00000 0.00000 0.00000
|
||
|
131 8D-1 0.00375 0.00000 0.00000 0.00000 0.00000
|
||
|
132 8D+2 0.00000 0.45034 -0.23916 0.02540 -0.27218
|
||
|
133 8D-2 0.00000 0.35687 -0.23536 0.32075 0.05567
|
||
|
134 9D 0 0.00000 0.06425 -0.03545 0.22174 -0.17369
|
||
|
135 9D+1 0.17353 0.00000 0.00000 0.00000 0.00000
|
||
|
136 9D-1 -0.06449 0.00000 0.00000 0.00000 0.00000
|
||
|
137 9D+2 0.00000 0.46600 -0.46427 0.71510 0.08156
|
||
|
138 9D-2 0.00000 0.37202 -0.10411 0.22325 -0.47408
|
||
|
139 5 H 1S -0.27726 0.03132 -0.24081 -0.13472 0.00165
|
||
|
140 2S -4.41764 -1.72451 -1.36788 -1.92927 -2.13174
|
||
|
141 3S -1.18478 -0.45270 1.77054 0.42483 -1.20467
|
||
|
142 4S 0.49568 -0.02922 0.32915 0.05585 -0.08387
|
||
|
143 5PX 0.57500 -0.54669 -0.47895 0.06058 -0.37276
|
||
|
144 5PY -0.25071 0.30185 -0.40266 -0.20146 0.31199
|
||
|
145 5PZ -0.02026 0.14900 0.58488 0.38329 0.05776
|
||
|
146 6PX -0.76982 1.69798 1.73445 0.40129 1.44601
|
||
|
147 6PY 1.79889 -0.47284 1.54842 0.67428 -0.38910
|
||
|
148 6PZ 1.70203 0.00607 -0.80200 -0.19210 0.10814
|
||
|
149 7PX -0.52387 0.53198 0.83233 0.00515 0.40877
|
||
|
150 7PY 0.60784 -0.03633 0.46339 0.21697 0.03293
|
||
|
151 7PZ 0.64564 -0.03527 -0.88790 0.00742 0.08938
|
||
|
152 8D 0 0.06581 0.05399 0.07116 0.00892 0.03311
|
||
|
153 8D+1 0.03775 -0.13457 0.10388 0.09794 -0.38307
|
||
|
154 8D-1 -0.13488 0.16514 -0.18899 0.08532 0.15081
|
||
|
155 8D+2 0.16805 0.18090 -0.04664 -0.08745 -0.09112
|
||
|
156 8D-2 -0.06504 0.19179 -0.15912 -0.00974 -0.24515
|
||
|
157 9D 0 -0.35751 0.16652 0.65216 0.27598 0.14862
|
||
|
158 9D+1 0.20368 -0.30399 -0.40746 -0.17482 -0.20400
|
||
|
159 9D-1 -0.44426 0.04438 -0.25947 -0.00104 0.15632
|
||
|
160 9D+2 0.35840 -0.48910 -0.03167 0.26191 -0.38285
|
||
|
161 9D-2 -0.10738 -0.10528 -0.26903 0.04879 0.04473
|
||
|
162 6 H 1S 0.27726 0.03132 -0.24081 -0.13472 0.00165
|
||
|
163 2S 4.41764 -1.72451 -1.36788 -1.92927 -2.13174
|
||
|
164 3S 1.18478 -0.45270 1.77054 0.42483 -1.20467
|
||
|
165 4S -0.49568 -0.02922 0.32915 0.05585 -0.08387
|
||
|
166 5PX -0.57500 -0.54669 -0.47895 0.06058 -0.37276
|
||
|
167 5PY 0.25071 0.30185 -0.40266 -0.20146 0.31199
|
||
|
168 5PZ -0.02026 -0.14900 -0.58488 -0.38329 -0.05776
|
||
|
169 6PX 0.76982 1.69798 1.73445 0.40129 1.44601
|
||
|
170 6PY -1.79889 -0.47284 1.54842 0.67428 -0.38910
|
||
|
171 6PZ 1.70203 -0.00607 0.80200 0.19210 -0.10814
|
||
|
172 7PX 0.52387 0.53198 0.83233 0.00515 0.40877
|
||
|
173 7PY -0.60784 -0.03633 0.46339 0.21697 0.03293
|
||
|
174 7PZ 0.64564 0.03527 0.88790 -0.00742 -0.08938
|
||
|
175 8D 0 -0.06581 0.05399 0.07116 0.00892 0.03311
|
||
|
176 8D+1 0.03775 0.13457 -0.10388 -0.09794 0.38307
|
||
|
177 8D-1 -0.13488 -0.16514 0.18899 -0.08532 -0.15081
|
||
|
178 8D+2 -0.16805 0.18090 -0.04664 -0.08745 -0.09112
|
||
|
179 8D-2 0.06504 0.19179 -0.15912 -0.00974 -0.24515
|
||
|
180 9D 0 0.35751 0.16652 0.65216 0.27598 0.14862
|
||
|
181 9D+1 0.20368 0.30399 0.40746 0.17482 0.20400
|
||
|
182 9D-1 -0.44426 -0.04438 0.25947 0.00104 -0.15632
|
||
|
183 9D+2 -0.35840 -0.48910 -0.03167 0.26191 -0.38285
|
||
|
184 9D-2 0.10738 -0.10528 -0.26903 0.04879 0.04473
|
||
|
151 152 153 154 155
|
||
|
V V V V V
|
||
|
Eigenvalues -- 5.00853 5.01905 5.05717 5.12302 5.23139
|
||
|
1 1 C 1S 0.00000 0.00000 0.08489 0.01855 0.00000
|
||
|
2 2S 0.00000 0.00000 -0.12053 0.20067 0.00000
|
||
|
3 3S 0.00000 0.00000 -0.00379 0.21790 0.00000
|
||
|
4 4S 0.00000 0.00000 -7.23930 1.77181 0.00000
|
||
|
5 5S 0.00000 0.00000 -1.11277 0.34549 0.00000
|
||
|
6 6PX 0.00000 0.00000 0.05390 -0.53925 0.00000
|
||
|
7 6PY 0.00000 0.00000 -0.19053 0.04466 0.00000
|
||
|
8 6PZ 0.21060 0.09663 0.00000 0.00000 -0.35781
|
||
|
9 7PX 0.00000 0.00000 0.67179 1.92270 0.00000
|
||
|
10 7PY 0.00000 0.00000 1.82950 -0.24656 0.00000
|
||
|
11 7PZ 0.09274 0.04743 0.00000 0.00000 0.57219
|
||
|
12 8PX 0.00000 0.00000 -1.26189 2.71773 0.00000
|
||
|
13 8PY 0.00000 0.00000 1.02290 0.81859 0.00000
|
||
|
14 8PZ -0.36359 -0.29675 0.00000 0.00000 0.87959
|
||
|
15 9PX 0.00000 0.00000 -0.40447 0.17743 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.16933 0.13477 0.00000
|
||
|
17 9PZ -0.21487 -0.28761 0.00000 0.00000 -0.27751
|
||
|
18 10D 0 0.00000 0.00000 0.13504 -0.13164 0.00000
|
||
|
19 10D+1 0.04771 0.03142 0.00000 0.00000 -0.15224
|
||
|
20 10D-1 0.11688 0.14052 0.00000 0.00000 -0.11807
|
||
|
21 10D+2 0.00000 0.00000 0.08368 0.11846 0.00000
|
||
|
22 10D-2 0.00000 0.00000 -0.04705 -0.30839 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.39847 0.20529 0.00000
|
||
|
24 11D+1 0.70166 1.27848 0.00000 0.00000 -0.15626
|
||
|
25 11D-1 1.10208 1.48294 0.00000 0.00000 2.77984
|
||
|
26 11D+2 0.00000 0.00000 -0.61730 0.55611 0.00000
|
||
|
27 11D-2 0.00000 0.00000 2.49036 0.69964 0.00000
|
||
|
28 12D 0 0.00000 0.00000 0.10806 0.64426 0.00000
|
||
|
29 12D+1 -0.06694 0.08330 0.00000 0.00000 0.47322
|
||
|
30 12D-1 -0.10775 -0.03764 0.00000 0.00000 0.50247
|
||
|
31 12D+2 0.00000 0.00000 0.00341 -0.17206 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.90159 0.37423 0.00000
|
||
|
33 13F 0 -0.45749 0.09204 0.00000 0.00000 0.51597
|
||
|
34 13F+1 0.00000 0.00000 -0.01679 0.07659 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.02836 -0.37133 0.00000
|
||
|
36 13F+2 0.15305 -0.53894 0.00000 0.00000 0.58318
|
||
|
37 13F-2 0.29784 0.18254 0.00000 0.00000 -0.04996
|
||
|
38 13F+3 0.00000 0.00000 0.43407 0.39597 0.00000
|
||
|
39 13F-3 0.00000 0.00000 -0.30460 -0.08103 0.00000
|
||
|
40 14F 0 -1.46155 0.51713 0.00000 0.00000 -0.98730
|
||
|
41 14F+1 0.00000 0.00000 -0.81399 0.24000 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.75788 -0.62630 0.00000
|
||
|
43 14F+2 0.59070 -1.31620 0.00000 0.00000 -0.16861
|
||
|
44 14F-2 1.11536 1.21006 0.00000 0.00000 0.66608
|
||
|
45 14F+3 0.00000 0.00000 -0.26607 -0.16973 0.00000
|
||
|
46 14F-3 0.00000 0.00000 -0.65715 0.33072 0.00000
|
||
|
47 2 O 1S 0.00000 0.00000 -0.00641 -0.04341 0.00000
|
||
|
48 2S 0.00000 0.00000 0.14079 0.12361 0.00000
|
||
|
49 3S 0.00000 0.00000 0.02745 0.11361 0.00000
|
||
|
50 4S 0.00000 0.00000 7.72057 -0.52968 0.00000
|
||
|
51 5S 0.00000 0.00000 1.83539 -0.32640 0.00000
|
||
|
52 6PX 0.00000 0.00000 -0.44857 0.30575 0.00000
|
||
|
53 6PY 0.00000 0.00000 -0.14119 -0.10199 0.00000
|
||
|
54 6PZ -0.25079 -0.06603 0.00000 0.00000 0.02452
|
||
|
55 7PX 0.00000 0.00000 1.58288 -0.37176 0.00000
|
||
|
56 7PY 0.00000 0.00000 -0.24691 0.20671 0.00000
|
||
|
57 7PZ 0.44110 -0.02661 0.00000 0.00000 -0.23014
|
||
|
58 8PX 0.00000 0.00000 2.02918 -0.77512 0.00000
|
||
|
59 8PY 0.00000 0.00000 0.96894 -1.49841 0.00000
|
||
|
60 8PZ 0.37309 -0.93516 0.00000 0.00000 -0.18508
|
||
|
61 9PX 0.00000 0.00000 0.12158 -0.21688 0.00000
|
||
|
62 9PY 0.00000 0.00000 0.03542 -0.07992 0.00000
|
||
|
63 9PZ 0.13963 0.06210 0.00000 0.00000 0.26544
|
||
|
64 10D 0 0.00000 0.00000 -0.02862 0.03393 0.00000
|
||
|
65 10D+1 0.02104 0.02026 0.00000 0.00000 0.03004
|
||
|
66 10D-1 0.06026 0.04737 0.00000 0.00000 0.04690
|
||
|
67 10D+2 0.00000 0.00000 -0.02655 0.01311 0.00000
|
||
|
68 10D-2 0.00000 0.00000 0.05349 -0.01048 0.00000
|
||
|
69 11D 0 0.00000 0.00000 -0.29490 -0.16935 0.00000
|
||
|
70 11D+1 0.33432 -0.15754 0.00000 0.00000 -0.68242
|
||
|
71 11D-1 0.06988 0.15045 0.00000 0.00000 0.78801
|
||
|
72 11D+2 0.00000 0.00000 -0.75475 -0.39451 0.00000
|
||
|
73 11D-2 0.00000 0.00000 -0.26777 -0.49599 0.00000
|
||
|
74 12D 0 0.00000 0.00000 0.08412 -0.18005 0.00000
|
||
|
75 12D+1 0.57300 -0.09396 0.00000 0.00000 -0.15806
|
||
|
76 12D-1 0.03849 -0.22414 0.00000 0.00000 0.35635
|
||
|
77 12D+2 0.00000 0.00000 -0.62786 0.27268 0.00000
|
||
|
78 12D-2 0.00000 0.00000 0.46017 -1.04163 0.00000
|
||
|
79 13F 0 0.01924 0.04873 0.00000 0.00000 0.05450
|
||
|
80 13F+1 0.00000 0.00000 -0.07095 -0.02554 0.00000
|
||
|
81 13F-1 0.00000 0.00000 0.05865 0.02892 0.00000
|
||
|
82 13F+2 0.01417 0.00601 0.00000 0.00000 0.17595
|
||
|
83 13F-2 -0.01510 0.00328 0.00000 0.00000 -0.03870
|
||
|
84 13F+3 0.00000 0.00000 0.16573 0.03196 0.00000
|
||
|
85 13F-3 0.00000 0.00000 -0.04072 -0.02800 0.00000
|
||
|
86 14F 0 -0.01113 -0.01778 0.00000 0.00000 0.12328
|
||
|
87 14F+1 0.00000 0.00000 0.14183 0.04131 0.00000
|
||
|
88 14F-1 0.00000 0.00000 0.10032 -0.07778 0.00000
|
||
|
89 14F+2 -0.07348 -0.06169 0.00000 0.00000 -0.79841
|
||
|
90 14F-2 0.29942 0.14101 0.00000 0.00000 0.37404
|
||
|
91 14F+3 0.00000 0.00000 -1.07259 -0.08995 0.00000
|
||
|
92 14F-3 0.00000 0.00000 -0.40294 -0.19421 0.00000
|
||
|
93 3 H 1S 0.00000 0.00000 0.11993 0.20176 0.00000
|
||
|
94 2S 0.00000 0.00000 3.68211 0.58367 0.00000
|
||
|
95 3S 0.00000 0.00000 1.41215 1.88425 0.00000
|
||
|
96 4S 0.00000 0.00000 -0.29687 0.08171 0.00000
|
||
|
97 5PX 0.00000 0.00000 -0.07312 0.47892 0.00000
|
||
|
98 5PY 0.00000 0.00000 -0.53299 -0.34127 0.00000
|
||
|
99 5PZ 0.20221 -0.65797 0.00000 0.00000 0.11370
|
||
|
100 6PX 0.00000 0.00000 1.65390 -0.29006 0.00000
|
||
|
101 6PY 0.00000 0.00000 1.09993 0.16563 0.00000
|
||
|
102 6PZ -0.81998 2.85102 0.00000 0.00000 -1.07418
|
||
|
103 7PX 0.00000 0.00000 0.55167 0.21359 0.00000
|
||
|
104 7PY 0.00000 0.00000 0.67335 0.14879 0.00000
|
||
|
105 7PZ -0.05817 0.59933 0.00000 0.00000 0.12825
|
||
|
106 8D 0 0.00000 0.00000 -0.06932 0.27211 0.00000
|
||
|
107 8D+1 -0.11466 0.73166 0.00000 0.00000 -0.51201
|
||
|
108 8D-1 0.28390 -0.41227 0.00000 0.00000 0.06175
|
||
|
109 8D+2 0.00000 0.00000 0.34361 -0.40210 0.00000
|
||
|
110 8D-2 0.00000 0.00000 -0.15255 -0.09666 0.00000
|
||
|
111 9D 0 0.00000 0.00000 -0.23170 0.09714 0.00000
|
||
|
112 9D+1 -0.05336 0.66813 0.00000 0.00000 -0.18006
|
||
|
113 9D-1 0.30675 -0.12274 0.00000 0.00000 0.02583
|
||
|
114 9D+2 0.00000 0.00000 0.17343 0.02525 0.00000
|
||
|
115 9D-2 0.00000 0.00000 0.50639 0.22808 0.00000
|
||
|
116 4 H 1S 0.00000 0.00000 0.59131 -0.20688 0.00000
|
||
|
117 2S 0.00000 0.00000 -3.75532 0.35897 0.00000
|
||
|
118 3S 0.00000 0.00000 -1.48142 0.65673 0.00000
|
||
|
119 4S 0.00000 0.00000 -0.00047 0.09789 0.00000
|
||
|
120 5PX 0.00000 0.00000 -0.14978 0.22064 0.00000
|
||
|
121 5PY 0.00000 0.00000 0.46169 -0.25283 0.00000
|
||
|
122 5PZ 0.16590 -0.30026 0.00000 0.00000 0.38217
|
||
|
123 6PX 0.00000 0.00000 3.00587 -0.24906 0.00000
|
||
|
124 6PY 0.00000 0.00000 -0.06245 1.75456 0.00000
|
||
|
125 6PZ -0.60493 0.93934 0.00000 0.00000 1.03844
|
||
|
126 7PX 0.00000 0.00000 0.98604 -0.11214 0.00000
|
||
|
127 7PY 0.00000 0.00000 -0.05379 0.27899 0.00000
|
||
|
128 7PZ -0.11668 0.12722 0.00000 0.00000 -0.07510
|
||
|
129 8D 0 0.00000 0.00000 0.37320 -0.04728 0.00000
|
||
|
130 8D+1 0.23220 -0.26211 0.00000 0.00000 -0.75785
|
||
|
131 8D-1 -0.29886 0.17943 0.00000 0.00000 0.22041
|
||
|
132 8D+2 0.00000 0.00000 -0.72341 -0.62717 0.00000
|
||
|
133 8D-2 0.00000 0.00000 -0.35156 -0.44984 0.00000
|
||
|
134 9D 0 0.00000 0.00000 0.24714 -0.16759 0.00000
|
||
|
135 9D+1 0.10987 -0.17724 0.00000 0.00000 -0.14798
|
||
|
136 9D-1 0.01689 0.28166 0.00000 0.00000 0.04568
|
||
|
137 9D+2 0.00000 0.00000 -0.52963 0.06194 0.00000
|
||
|
138 9D-2 0.00000 0.00000 0.24100 -0.33640 0.00000
|
||
|
139 5 H 1S -0.03454 -0.15541 -0.03522 0.03071 -0.35513
|
||
|
140 2S -1.41175 -1.80969 -0.09495 -0.68764 -1.29071
|
||
|
141 3S -0.51025 -0.63295 0.78995 -1.86391 -0.92468
|
||
|
142 4S 0.12895 0.18554 0.19707 -0.13680 0.22295
|
||
|
143 5PX 0.35217 -0.22894 -0.37501 0.08136 0.24625
|
||
|
144 5PY 0.15184 0.35739 0.27520 0.20285 0.69177
|
||
|
145 5PZ -0.50685 -0.16291 -0.18879 -0.07355 -0.00245
|
||
|
146 6PX -1.41163 1.21734 1.08480 -0.90154 -0.13401
|
||
|
147 6PY -0.85193 -1.37303 -1.12918 0.17610 -1.58726
|
||
|
148 6PZ 2.20812 0.92938 0.69372 0.44695 0.55923
|
||
|
149 7PX -0.16583 0.19013 0.36535 0.13404 -0.11970
|
||
|
150 7PY 0.01359 -0.10158 -0.55628 0.02523 -0.36835
|
||
|
151 7PZ 0.52953 0.38576 0.08343 0.25297 0.28239
|
||
|
152 8D 0 -0.72689 -0.25238 -0.04248 -0.15640 0.21946
|
||
|
153 8D+1 0.04054 -0.38322 -0.07887 0.41884 0.15285
|
||
|
154 8D-1 -0.03898 0.37679 0.16763 -0.16713 0.08020
|
||
|
155 8D+2 -0.00676 -0.30394 -0.22581 0.38872 -0.21275
|
||
|
156 8D-2 0.39692 -0.00514 0.14706 -0.01080 0.01213
|
||
|
157 9D 0 -0.52226 -0.25538 -0.28525 -0.19202 -0.18318
|
||
|
158 9D+1 0.04836 -0.24071 -0.36891 0.11788 -0.09725
|
||
|
159 9D-1 -0.04930 0.27228 0.06227 0.12751 0.32728
|
||
|
160 9D+2 0.08186 -0.16925 -0.30165 0.06513 -0.12178
|
||
|
161 9D-2 0.27886 -0.04600 -0.12461 -0.08353 0.40021
|
||
|
162 6 H 1S 0.03454 0.15541 -0.03522 0.03071 0.35513
|
||
|
163 2S 1.41175 1.80969 -0.09495 -0.68764 1.29071
|
||
|
164 3S 0.51025 0.63295 0.78995 -1.86391 0.92468
|
||
|
165 4S -0.12895 -0.18554 0.19707 -0.13680 -0.22295
|
||
|
166 5PX -0.35217 0.22894 -0.37501 0.08136 -0.24625
|
||
|
167 5PY -0.15184 -0.35739 0.27520 0.20285 -0.69177
|
||
|
168 5PZ -0.50685 -0.16291 0.18879 0.07355 -0.00245
|
||
|
169 6PX 1.41163 -1.21734 1.08480 -0.90154 0.13401
|
||
|
170 6PY 0.85193 1.37303 -1.12918 0.17610 1.58726
|
||
|
171 6PZ 2.20812 0.92938 -0.69372 -0.44695 0.55923
|
||
|
172 7PX 0.16583 -0.19013 0.36535 0.13404 0.11970
|
||
|
173 7PY -0.01359 0.10158 -0.55628 0.02523 0.36835
|
||
|
174 7PZ 0.52953 0.38576 -0.08343 -0.25297 0.28239
|
||
|
175 8D 0 0.72689 0.25238 -0.04248 -0.15640 -0.21946
|
||
|
176 8D+1 0.04054 -0.38322 0.07887 -0.41884 0.15285
|
||
|
177 8D-1 -0.03898 0.37679 -0.16763 0.16713 0.08020
|
||
|
178 8D+2 0.00676 0.30394 -0.22581 0.38872 0.21275
|
||
|
179 8D-2 -0.39692 0.00514 0.14706 -0.01080 -0.01213
|
||
|
180 9D 0 0.52226 0.25538 -0.28525 -0.19202 0.18318
|
||
|
181 9D+1 0.04836 -0.24071 0.36891 -0.11788 -0.09725
|
||
|
182 9D-1 -0.04930 0.27228 -0.06227 -0.12751 0.32728
|
||
|
183 9D+2 -0.08186 0.16925 -0.30165 0.06513 0.12178
|
||
|
184 9D-2 -0.27886 0.04600 -0.12461 -0.08353 -0.40021
|
||
|
156 157 158 159 160
|
||
|
V V V V V
|
||
|
Eigenvalues -- 5.24881 5.36636 5.45957 5.51349 5.57819
|
||
|
1 1 C 1S 0.14957 -0.16840 0.00000 -0.06231 -0.10301
|
||
|
2 2S 0.33994 -0.10780 0.00000 0.18801 -0.01973
|
||
|
3 3S 0.18664 -0.27602 0.00000 0.27352 -0.11997
|
||
|
4 4S 4.46236 10.44175 0.00000 -2.44612 7.83964
|
||
|
5 5S 0.31868 1.83821 0.00000 -0.31866 0.40149
|
||
|
6 6PX 0.05097 -0.03385 0.00000 0.07322 0.14695
|
||
|
7 6PY 0.09265 0.35491 0.00000 0.28045 0.06098
|
||
|
8 6PZ 0.00000 0.00000 0.13744 0.00000 0.00000
|
||
|
9 7PX 1.01559 0.12688 0.00000 -1.43026 0.63058
|
||
|
10 7PY -0.24656 -0.41385 0.00000 -0.96803 2.10543
|
||
|
11 7PZ 0.00000 0.00000 -1.05420 0.00000 0.00000
|
||
|
12 8PX 1.13703 1.07535 0.00000 -2.23415 -0.56494
|
||
|
13 8PY -0.51599 -0.52790 0.00000 -1.31647 1.21729
|
||
|
14 8PZ 0.00000 0.00000 -2.09259 0.00000 0.00000
|
||
|
15 9PX 0.00951 0.12623 0.00000 -0.16845 -0.12422
|
||
|
16 9PY -0.05400 -0.10738 0.00000 -0.11687 0.18390
|
||
|
17 9PZ 0.00000 0.00000 -0.04061 0.00000 0.00000
|
||
|
18 10D 0 0.03966 0.20026 0.00000 0.14097 0.46992
|
||
|
19 10D+1 0.00000 0.00000 0.07227 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.12424 0.00000 0.00000
|
||
|
21 10D+2 -0.10654 0.34425 0.00000 0.28261 0.23441
|
||
|
22 10D-2 -0.13070 0.00476 0.00000 0.25411 -0.16721
|
||
|
23 11D 0 2.20083 -0.31627 0.00000 -0.18081 1.75606
|
||
|
24 11D+1 0.00000 0.00000 -0.19570 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 -1.32894 0.00000 0.00000
|
||
|
26 11D+2 2.05640 -1.04442 0.00000 1.28646 -0.44539
|
||
|
27 11D-2 0.78815 1.83596 0.00000 -0.11930 -2.38805
|
||
|
28 12D 0 0.37903 -0.28865 0.00000 -0.60444 0.11549
|
||
|
29 12D+1 0.00000 0.00000 -0.49470 0.00000 0.00000
|
||
|
30 12D-1 0.00000 0.00000 -0.20889 0.00000 0.00000
|
||
|
31 12D+2 0.01556 -0.39773 0.00000 0.35513 0.11751
|
||
|
32 12D-2 -0.28168 0.37573 0.00000 0.02199 -0.58102
|
||
|
33 13F 0 0.00000 0.00000 0.32167 0.00000 0.00000
|
||
|
34 13F+1 -0.27739 0.56121 0.00000 0.37359 0.22605
|
||
|
35 13F-1 -0.43134 0.12496 0.00000 -0.05262 0.02067
|
||
|
36 13F+2 0.00000 0.00000 -0.98326 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.08674 0.00000 0.00000
|
||
|
38 13F+3 0.13427 0.62682 0.00000 -0.16996 -0.06212
|
||
|
39 13F-3 -0.63190 0.54105 0.00000 -0.23092 0.13305
|
||
|
40 14F 0 0.00000 0.00000 -0.81777 0.00000 0.00000
|
||
|
41 14F+1 1.40323 0.24479 0.00000 -0.08431 0.29278
|
||
|
42 14F-1 0.12437 1.00337 0.00000 -0.35376 0.41085
|
||
|
43 14F+2 0.00000 0.00000 0.82965 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.01171 0.00000 0.00000
|
||
|
45 14F+3 0.07833 -0.52856 0.00000 -0.16824 0.19216
|
||
|
46 14F-3 -0.93533 -0.05617 0.00000 -0.21231 0.40007
|
||
|
47 2 O 1S -0.02347 0.08862 0.00000 -0.06785 -0.02869
|
||
|
48 2S -0.35241 -0.23433 0.00000 0.85810 -0.13913
|
||
|
49 3S -0.10509 -0.14862 0.00000 0.57381 -0.06822
|
||
|
50 4S -1.31071 -8.92942 0.00000 6.59067 0.84962
|
||
|
51 5S 0.48178 -3.75949 0.00000 1.95732 1.11660
|
||
|
52 6PX -0.21252 -0.08739 0.00000 -0.00517 0.26200
|
||
|
53 6PY -0.08712 0.50853 0.00000 0.19654 0.08126
|
||
|
54 6PZ 0.00000 0.00000 0.58123 0.00000 0.00000
|
||
|
55 7PX -0.85615 -1.03424 0.00000 1.78132 -0.20999
|
||
|
56 7PY 1.11625 -0.94008 0.00000 -0.75502 -0.44852
|
||
|
57 7PZ 0.00000 0.00000 -1.23224 0.00000 0.00000
|
||
|
58 8PX -1.24320 -2.95672 0.00000 3.33326 -0.00548
|
||
|
59 8PY 1.18877 0.05895 0.00000 0.88640 0.69808
|
||
|
60 8PZ 0.00000 0.00000 -0.47793 0.00000 0.00000
|
||
|
61 9PX -0.12066 -0.33631 0.00000 0.44322 -0.03889
|
||
|
62 9PY 0.32045 -0.30455 0.00000 0.16827 0.44041
|
||
|
63 9PZ 0.00000 0.00000 -0.07494 0.00000 0.00000
|
||
|
64 10D 0 -0.02804 -0.06126 0.00000 0.09169 -0.02487
|
||
|
65 10D+1 0.00000 0.00000 0.01930 0.00000 0.00000
|
||
|
66 10D-1 0.00000 0.00000 -0.02866 0.00000 0.00000
|
||
|
67 10D+2 0.11418 0.07732 0.00000 -0.07896 -0.04493
|
||
|
68 10D-2 -0.04331 -0.01020 0.00000 0.09256 -0.07939
|
||
|
69 11D 0 0.04179 0.71622 0.00000 -0.34674 -0.33727
|
||
|
70 11D+1 0.00000 0.00000 -0.72097 0.00000 0.00000
|
||
|
71 11D-1 0.00000 0.00000 -0.06372 0.00000 0.00000
|
||
|
72 11D+2 -0.79440 -0.22142 0.00000 0.53747 -0.25078
|
||
|
73 11D-2 0.16688 1.04863 0.00000 -0.18944 -0.95993
|
||
|
74 12D 0 -0.03396 0.45794 0.00000 -0.37990 -0.35680
|
||
|
75 12D+1 0.00000 0.00000 -0.22736 0.00000 0.00000
|
||
|
76 12D-1 0.00000 0.00000 0.11081 0.00000 0.00000
|
||
|
77 12D+2 -0.61082 -1.14845 0.00000 0.08827 -0.47150
|
||
|
78 12D-2 -0.08861 0.86041 0.00000 0.76098 -0.31155
|
||
|
79 13F 0 0.00000 0.00000 -0.12319 0.00000 0.00000
|
||
|
80 13F+1 0.13203 0.13673 0.00000 -0.16997 -0.06429
|
||
|
81 13F-1 -0.05239 0.00297 0.00000 0.02432 0.06466
|
||
|
82 13F+2 0.00000 0.00000 -0.03060 0.00000 0.00000
|
||
|
83 13F-2 0.00000 0.00000 -0.04951 0.00000 0.00000
|
||
|
84 13F+3 -0.05257 0.03072 0.00000 0.18018 -0.00221
|
||
|
85 13F-3 0.11469 0.07823 0.00000 -0.15702 0.08830
|
||
|
86 14F 0 0.00000 0.00000 0.55190 0.00000 0.00000
|
||
|
87 14F+1 -0.13926 -0.04879 0.00000 0.20027 0.02366
|
||
|
88 14F-1 0.01526 -0.09823 0.00000 -0.17995 -0.14140
|
||
|
89 14F+2 0.00000 0.00000 -0.20542 0.00000 0.00000
|
||
|
90 14F-2 0.00000 0.00000 0.38863 0.00000 0.00000
|
||
|
91 14F+3 -0.03656 -0.53301 0.00000 -0.34036 0.00559
|
||
|
92 14F-3 -0.58747 0.19233 0.00000 0.26810 -0.55675
|
||
|
93 3 H 1S 0.23300 0.14085 0.00000 -0.00097 -0.26015
|
||
|
94 2S 0.42560 -0.93999 0.00000 -1.83658 -1.26795
|
||
|
95 3S 0.36004 0.05820 0.00000 -2.58428 -1.41142
|
||
|
96 4S -0.01605 -0.01803 0.00000 -0.10872 -0.08111
|
||
|
97 5PX 0.39487 -0.49772 0.00000 -0.05254 -0.55462
|
||
|
98 5PY -0.36286 -0.37505 0.00000 0.11011 0.27049
|
||
|
99 5PZ 0.00000 0.00000 0.59730 0.00000 0.00000
|
||
|
100 6PX 0.62814 0.29400 0.00000 -0.60490 0.01822
|
||
|
101 6PY 1.71000 1.21496 0.00000 1.14036 -1.81783
|
||
|
102 6PZ 0.00000 0.00000 -0.56192 0.00000 0.00000
|
||
|
103 7PX 0.08639 0.25141 0.00000 -0.42855 0.03585
|
||
|
104 7PY 0.29577 0.16784 0.00000 0.33467 -0.38920
|
||
|
105 7PZ 0.00000 0.00000 -0.49217 0.00000 0.00000
|
||
|
106 8D 0 -0.02112 0.37405 0.00000 0.21009 -0.17741
|
||
|
107 8D+1 0.00000 0.00000 0.49980 0.00000 0.00000
|
||
|
108 8D-1 0.00000 0.00000 -0.22860 0.00000 0.00000
|
||
|
109 8D+2 0.47659 -0.14958 0.00000 0.24987 -0.46845
|
||
|
110 8D-2 0.26187 0.10846 0.00000 0.70669 -0.50064
|
||
|
111 9D 0 0.33230 -0.24269 0.00000 -0.01108 -0.25207
|
||
|
112 9D+1 0.00000 0.00000 -0.16569 0.00000 0.00000
|
||
|
113 9D-1 0.00000 0.00000 0.31511 0.00000 0.00000
|
||
|
114 9D+2 0.30192 0.35904 0.00000 -0.04471 0.13025
|
||
|
115 9D-2 0.38319 0.16075 0.00000 0.10087 -0.57694
|
||
|
116 4 H 1S -0.44855 0.21712 0.00000 0.84706 -0.22165
|
||
|
117 2S 3.66038 6.00900 0.00000 -6.48284 -0.86831
|
||
|
118 3S 0.46950 1.94975 0.00000 -2.92992 -0.43449
|
||
|
119 4S 0.08260 -0.02814 0.00000 -0.17129 0.18204
|
||
|
120 5PX -0.10348 -0.59730 0.00000 0.22878 0.37712
|
||
|
121 5PY 0.30056 0.12489 0.00000 0.32441 0.38750
|
||
|
122 5PZ 0.00000 0.00000 0.35387 0.00000 0.00000
|
||
|
123 6PX -1.97648 -1.87809 0.00000 3.29823 0.37774
|
||
|
124 6PY 0.95474 0.42132 0.00000 -2.33240 0.11954
|
||
|
125 6PZ 0.00000 0.00000 1.03742 0.00000 0.00000
|
||
|
126 7PX -0.14727 -0.32061 0.00000 0.61890 -0.06050
|
||
|
127 7PY 0.02903 -0.00508 0.00000 -0.62447 -0.27354
|
||
|
128 7PZ 0.00000 0.00000 0.16120 0.00000 0.00000
|
||
|
129 8D 0 -0.49177 -0.33299 0.00000 0.66921 0.07195
|
||
|
130 8D+1 0.00000 0.00000 -0.76771 0.00000 0.00000
|
||
|
131 8D-1 0.00000 0.00000 0.18432 0.00000 0.00000
|
||
|
132 8D+2 0.43462 0.67192 0.00000 -0.58190 -0.49396
|
||
|
133 8D-2 -0.56548 -0.27373 0.00000 0.73549 -0.36563
|
||
|
134 9D 0 -0.10833 0.25495 0.00000 0.25139 0.03388
|
||
|
135 9D+1 0.00000 0.00000 -0.19810 0.00000 0.00000
|
||
|
136 9D-1 0.00000 0.00000 0.01297 0.00000 0.00000
|
||
|
137 9D+2 0.16980 -0.08461 0.00000 -0.06673 0.20348
|
||
|
138 9D-2 -0.17942 -0.10609 0.00000 0.37700 0.03737
|
||
|
139 5 H 1S 0.27616 -0.06606 0.03015 0.01268 0.21164
|
||
|
140 2S -2.41908 -3.08390 1.41387 0.80845 -3.00625
|
||
|
141 3S -2.31819 -1.70735 2.42701 2.18276 -1.84373
|
||
|
142 4S -0.09300 -0.10848 0.04766 0.15158 -0.08982
|
||
|
143 5PX -0.29175 0.08980 0.49354 0.07216 -0.03426
|
||
|
144 5PY -0.46758 0.45083 -0.29136 -0.08002 0.04191
|
||
|
145 5PZ -0.42341 0.33578 -0.22693 0.06310 0.17621
|
||
|
146 6PX 0.57438 0.31647 -1.23265 -0.37254 1.52832
|
||
|
147 6PY 2.00110 -0.40173 0.20052 0.77156 1.09927
|
||
|
148 6PZ 0.32061 0.58991 0.07546 -0.29822 0.19353
|
||
|
149 7PX 0.48610 0.04412 -0.44363 -0.45864 0.51156
|
||
|
150 7PY 0.79361 -0.39009 -0.11446 -0.09722 0.32384
|
||
|
151 7PZ 0.42822 0.31566 -0.35284 -0.38635 0.19861
|
||
|
152 8D 0 0.32164 -0.18110 -0.01280 0.14073 0.34894
|
||
|
153 8D+1 -0.00881 -0.05767 -0.16563 -0.00428 -0.50376
|
||
|
154 8D-1 -0.32013 -0.39368 0.20423 -0.33875 -0.40837
|
||
|
155 8D+2 0.25105 0.08626 0.01187 0.32203 -0.04565
|
||
|
156 8D-2 -0.17080 -0.13360 -0.06671 -0.12270 -0.23786
|
||
|
157 9D 0 0.12028 0.05782 -0.06217 0.09626 0.29692
|
||
|
158 9D+1 -0.30047 0.10498 0.21414 0.13451 -0.10432
|
||
|
159 9D-1 -0.42791 0.44252 -0.30053 -0.08070 -0.08672
|
||
|
160 9D+2 0.25646 -0.06220 0.13321 0.16923 -0.13515
|
||
|
161 9D-2 -0.09002 0.25432 0.14887 -0.07679 -0.08546
|
||
|
162 6 H 1S 0.27616 -0.06606 -0.03015 0.01268 0.21164
|
||
|
163 2S -2.41908 -3.08390 -1.41387 0.80845 -3.00625
|
||
|
164 3S -2.31819 -1.70735 -2.42701 2.18276 -1.84373
|
||
|
165 4S -0.09300 -0.10848 -0.04766 0.15158 -0.08982
|
||
|
166 5PX -0.29175 0.08980 -0.49354 0.07216 -0.03426
|
||
|
167 5PY -0.46758 0.45083 0.29136 -0.08002 0.04191
|
||
|
168 5PZ 0.42341 -0.33578 -0.22693 -0.06310 -0.17621
|
||
|
169 6PX 0.57438 0.31647 1.23265 -0.37254 1.52832
|
||
|
170 6PY 2.00110 -0.40173 -0.20052 0.77156 1.09927
|
||
|
171 6PZ -0.32061 -0.58991 0.07546 0.29822 -0.19353
|
||
|
172 7PX 0.48610 0.04412 0.44363 -0.45864 0.51156
|
||
|
173 7PY 0.79361 -0.39009 0.11446 -0.09722 0.32384
|
||
|
174 7PZ -0.42822 -0.31566 -0.35284 0.38635 -0.19861
|
||
|
175 8D 0 0.32164 -0.18110 0.01280 0.14073 0.34894
|
||
|
176 8D+1 0.00881 0.05767 -0.16563 0.00428 0.50376
|
||
|
177 8D-1 0.32013 0.39368 0.20423 0.33875 0.40837
|
||
|
178 8D+2 0.25105 0.08626 -0.01187 0.32203 -0.04565
|
||
|
179 8D-2 -0.17080 -0.13360 0.06671 -0.12270 -0.23786
|
||
|
180 9D 0 0.12028 0.05782 0.06217 0.09626 0.29692
|
||
|
181 9D+1 0.30047 -0.10498 0.21414 -0.13451 0.10432
|
||
|
182 9D-1 0.42791 -0.44252 -0.30053 0.08070 0.08672
|
||
|
183 9D+2 0.25646 -0.06220 -0.13321 0.16923 -0.13515
|
||
|
184 9D-2 -0.09002 0.25432 -0.14887 -0.07679 -0.08546
|
||
|
161 162 163 164 165
|
||
|
V V V V V
|
||
|
Eigenvalues -- 5.57932 5.61232 5.69924 6.08398 6.08449
|
||
|
1 1 C 1S 0.00000 0.00000 -0.07587 0.00000 -0.04073
|
||
|
2 2S 0.00000 0.00000 0.41086 0.00000 -0.64147
|
||
|
3 3S 0.00000 0.00000 0.15371 0.00000 -0.72756
|
||
|
4 4S 0.00000 0.00000 17.54536 0.00000 0.35133
|
||
|
5 5S 0.00000 0.00000 1.68481 0.00000 -1.38295
|
||
|
6 6PX 0.00000 0.00000 -0.13296 0.00000 0.11140
|
||
|
7 6PY 0.00000 0.00000 0.05440 0.00000 -0.19299
|
||
|
8 6PZ 0.20581 0.08233 0.00000 -0.26559 0.00000
|
||
|
9 7PX 0.00000 0.00000 -0.04692 0.00000 2.18922
|
||
|
10 7PY 0.00000 0.00000 3.62379 0.00000 0.89337
|
||
|
11 7PZ 1.35559 -0.73532 0.00000 -2.67117 0.00000
|
||
|
12 8PX 0.00000 0.00000 -0.64931 0.00000 0.36087
|
||
|
13 8PY 0.00000 0.00000 2.14220 0.00000 1.26547
|
||
|
14 8PZ 0.65707 -1.09981 0.00000 -0.06375 0.00000
|
||
|
15 9PX 0.00000 0.00000 -0.03335 0.00000 -0.00703
|
||
|
16 9PY 0.00000 0.00000 0.22747 0.00000 0.23077
|
||
|
17 9PZ -0.18266 -0.12643 0.00000 -0.11710 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.14448 0.00000 0.04787
|
||
|
19 10D+1 0.37648 0.05944 0.00000 0.06653 0.00000
|
||
|
20 10D-1 -0.22243 0.08910 0.00000 -0.35246 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.51083 0.00000 0.21594
|
||
|
22 10D-2 0.00000 0.00000 0.16360 0.00000 0.09962
|
||
|
23 11D 0 0.00000 0.00000 -0.90142 0.00000 -0.09659
|
||
|
24 11D+1 2.59208 0.02091 0.00000 3.07650 0.00000
|
||
|
25 11D-1 -0.90242 -0.53654 0.00000 -0.03846 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.74337 0.00000 3.20717
|
||
|
27 11D-2 0.00000 0.00000 1.52723 0.00000 1.08301
|
||
|
28 12D 0 0.00000 0.00000 -0.50312 0.00000 0.20283
|
||
|
29 12D+1 0.71323 0.08534 0.00000 0.53382 0.00000
|
||
|
30 12D-1 -0.24667 -0.22280 0.00000 0.19913 0.00000
|
||
|
31 12D+2 0.00000 0.00000 0.38183 0.00000 0.56402
|
||
|
32 12D-2 0.00000 0.00000 0.66316 0.00000 -0.38589
|
||
|
33 13F 0 0.60463 -1.18902 0.00000 0.16999 0.00000
|
||
|
34 13F+1 0.00000 0.00000 -0.41299 0.00000 0.88577
|
||
|
35 13F-1 0.00000 0.00000 0.20831 0.00000 -0.27671
|
||
|
36 13F+2 0.70489 0.53601 0.00000 0.01012 0.00000
|
||
|
37 13F-2 -0.35382 0.27465 0.00000 0.98287 0.00000
|
||
|
38 13F+3 0.00000 0.00000 -0.61539 0.00000 -0.64047
|
||
|
39 13F-3 0.00000 0.00000 -0.55644 0.00000 0.21782
|
||
|
40 14F 0 0.07118 0.01475 0.00000 0.37593 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.69429 0.00000 0.83440
|
||
|
42 14F-1 0.00000 0.00000 0.88865 0.00000 -0.55071
|
||
|
43 14F+2 -0.03503 -0.16836 0.00000 0.32203 0.00000
|
||
|
44 14F-2 0.34591 0.24805 0.00000 1.06655 0.00000
|
||
|
45 14F+3 0.00000 0.00000 -0.08248 0.00000 -0.26184
|
||
|
46 14F-3 0.00000 0.00000 0.57853 0.00000 -0.38852
|
||
|
47 2 O 1S 0.00000 0.00000 0.00786 0.00000 -0.08341
|
||
|
48 2S 0.00000 0.00000 -0.42897 0.00000 -0.39475
|
||
|
49 3S 0.00000 0.00000 -0.35376 0.00000 -0.08480
|
||
|
50 4S 0.00000 0.00000 0.92356 0.00000 4.68046
|
||
|
51 5S 0.00000 0.00000 0.72776 0.00000 3.32935
|
||
|
52 6PX 0.00000 0.00000 -0.26773 0.00000 -0.25094
|
||
|
53 6PY 0.00000 0.00000 0.04331 0.00000 -0.25016
|
||
|
54 6PZ 0.08041 0.46169 0.00000 -0.17536 0.00000
|
||
|
55 7PX 0.00000 0.00000 0.36927 0.00000 0.27173
|
||
|
56 7PY 0.00000 0.00000 -0.24989 0.00000 0.93306
|
||
|
57 7PZ -0.16073 -1.05115 0.00000 0.41452 0.00000
|
||
|
58 8PX 0.00000 0.00000 1.35803 0.00000 2.04751
|
||
|
59 8PY 0.00000 0.00000 -0.10864 0.00000 -0.12842
|
||
|
60 8PZ -0.34782 -0.98667 0.00000 0.47960 0.00000
|
||
|
61 9PX 0.00000 0.00000 0.04756 0.00000 0.13931
|
||
|
62 9PY 0.00000 0.00000 0.21186 0.00000 0.48132
|
||
|
63 9PZ 0.05741 -0.00047 0.00000 0.16489 0.00000
|
||
|
64 10D 0 0.00000 0.00000 -0.02120 0.00000 -0.04357
|
||
|
65 10D+1 -0.06184 0.01111 0.00000 0.02636 0.00000
|
||
|
66 10D-1 -0.09164 0.00269 0.00000 0.05719 0.00000
|
||
|
67 10D+2 0.00000 0.00000 -0.05518 0.00000 0.00293
|
||
|
68 10D-2 0.00000 0.00000 0.01027 0.00000 -0.05208
|
||
|
69 11D 0 0.00000 0.00000 -0.29142 0.00000 -0.39785
|
||
|
70 11D+1 -0.26905 -0.77756 0.00000 0.18196 0.00000
|
||
|
71 11D-1 0.14461 0.12778 0.00000 0.14062 0.00000
|
||
|
72 11D+2 0.00000 0.00000 -0.62606 0.00000 -0.14649
|
||
|
73 11D-2 0.00000 0.00000 -0.61490 0.00000 -0.47606
|
||
|
74 12D 0 0.00000 0.00000 -0.32546 0.00000 -0.68308
|
||
|
75 12D+1 -0.12728 -0.38998 0.00000 0.19784 0.00000
|
||
|
76 12D-1 -0.21766 0.12985 0.00000 0.16220 0.00000
|
||
|
77 12D+2 0.00000 0.00000 -0.73461 0.00000 0.39974
|
||
|
78 12D-2 0.00000 0.00000 -0.21901 0.00000 -0.89832
|
||
|
79 13F 0 0.00660 -0.10616 0.00000 0.12009 0.00000
|
||
|
80 13F+1 0.00000 0.00000 -0.00313 0.00000 0.01975
|
||
|
81 13F-1 0.00000 0.00000 -0.01525 0.00000 0.05678
|
||
|
82 13F+2 0.08271 0.03348 0.00000 0.05400 0.00000
|
||
|
83 13F-2 0.05319 -0.07663 0.00000 -0.10528 0.00000
|
||
|
84 13F+3 0.00000 0.00000 0.00266 0.00000 -0.09387
|
||
|
85 13F-3 0.00000 0.00000 0.23939 0.00000 0.19625
|
||
|
86 14F 0 0.02217 0.61378 0.00000 -0.19714 0.00000
|
||
|
87 14F+1 0.00000 0.00000 -0.10360 0.00000 -0.41371
|
||
|
88 14F-1 0.00000 0.00000 0.16935 0.00000 0.06076
|
||
|
89 14F+2 -0.21513 -0.45055 0.00000 -0.01121 0.00000
|
||
|
90 14F-2 -0.24656 0.54594 0.00000 0.11580 0.00000
|
||
|
91 14F+3 0.00000 0.00000 -0.26653 0.00000 0.31065
|
||
|
92 14F-3 0.00000 0.00000 -1.15818 0.00000 -0.89365
|
||
|
93 3 H 1S 0.00000 0.00000 0.64631 0.00000 -1.25545
|
||
|
94 2S 0.00000 0.00000 -4.97874 0.00000 0.10847
|
||
|
95 3S 0.00000 0.00000 -5.15840 0.00000 0.83885
|
||
|
96 4S 0.00000 0.00000 -0.16906 0.00000 0.18215
|
||
|
97 5PX 0.00000 0.00000 0.14732 0.00000 -0.84528
|
||
|
98 5PY 0.00000 0.00000 0.34160 0.00000 0.36055
|
||
|
99 5PZ -0.26337 -0.50942 0.00000 0.23404 0.00000
|
||
|
100 6PX 0.00000 0.00000 -1.67786 0.00000 2.21617
|
||
|
101 6PY 0.00000 0.00000 0.96813 0.00000 0.82885
|
||
|
102 6PZ 1.69415 0.42248 0.00000 2.10834 0.00000
|
||
|
103 7PX 0.00000 0.00000 -1.02362 0.00000 0.68872
|
||
|
104 7PY 0.00000 0.00000 0.61384 0.00000 -0.07380
|
||
|
105 7PZ 0.78279 0.34977 0.00000 0.27562 0.00000
|
||
|
106 8D 0 0.00000 0.00000 0.26161 0.00000 -0.07298
|
||
|
107 8D+1 0.58149 -0.22852 0.00000 1.02982 0.00000
|
||
|
108 8D-1 0.03201 0.35407 0.00000 -0.01050 0.00000
|
||
|
109 8D+2 0.00000 0.00000 -0.14642 0.00000 0.67425
|
||
|
110 8D-2 0.00000 0.00000 0.73317 0.00000 0.19440
|
||
|
111 9D 0 0.00000 0.00000 0.03166 0.00000 -0.19981
|
||
|
112 9D+1 0.46066 0.18947 0.00000 0.43760 0.00000
|
||
|
113 9D-1 -0.07282 -0.09680 0.00000 -0.02480 0.00000
|
||
|
114 9D+2 0.00000 0.00000 0.04860 0.00000 0.69631
|
||
|
115 9D-2 0.00000 0.00000 -0.09894 0.00000 -0.09334
|
||
|
116 4 H 1S 0.00000 0.00000 -0.39986 0.00000 -0.74279
|
||
|
117 2S 0.00000 0.00000 -1.32665 0.00000 -2.57803
|
||
|
118 3S 0.00000 0.00000 -0.21768 0.00000 -1.23545
|
||
|
119 4S 0.00000 0.00000 0.14495 0.00000 0.17425
|
||
|
120 5PX 0.00000 0.00000 0.21774 0.00000 0.43775
|
||
|
121 5PY 0.00000 0.00000 0.36182 0.00000 -0.01736
|
||
|
122 5PZ 0.12856 0.37056 0.00000 -0.06647 0.00000
|
||
|
123 6PX 0.00000 0.00000 0.55314 0.00000 -0.19529
|
||
|
124 6PY 0.00000 0.00000 0.80679 0.00000 0.65311
|
||
|
125 6PZ 0.13543 1.46772 0.00000 -0.20502 0.00000
|
||
|
126 7PX 0.00000 0.00000 0.14815 0.00000 -0.00657
|
||
|
127 7PY 0.00000 0.00000 0.21304 0.00000 0.04026
|
||
|
128 7PZ -0.07677 0.14784 0.00000 -0.18014 0.00000
|
||
|
129 8D 0 0.00000 0.00000 -0.11485 0.00000 -0.12686
|
||
|
130 8D+1 -0.17554 -0.82202 0.00000 0.13804 0.00000
|
||
|
131 8D-1 0.11540 0.20374 0.00000 -0.07392 0.00000
|
||
|
132 8D+2 0.00000 0.00000 -0.24489 0.00000 -0.03461
|
||
|
133 8D-2 0.00000 0.00000 -0.48845 0.00000 -0.24786
|
||
|
134 9D 0 0.00000 0.00000 0.01975 0.00000 -0.24124
|
||
|
135 9D+1 0.05845 -0.30257 0.00000 0.02808 0.00000
|
||
|
136 9D-1 0.05954 0.04930 0.00000 -0.03273 0.00000
|
||
|
137 9D+2 0.00000 0.00000 -0.08374 0.00000 0.27709
|
||
|
138 9D-2 0.00000 0.00000 -0.18511 0.00000 -0.34104
|
||
|
139 5 H 1S 0.31119 -0.04200 0.34658 -1.00496 -0.25363
|
||
|
140 2S -2.47719 0.60241 -4.52168 0.38842 -1.48559
|
||
|
141 3S -2.43129 1.02932 -3.32016 1.14802 -0.81205
|
||
|
142 4S 0.08176 0.10809 -0.20535 0.16729 -0.03293
|
||
|
143 5PX -0.08842 -0.40248 0.21739 0.19642 0.02191
|
||
|
144 5PY 0.26273 -0.14184 -0.11897 0.09930 0.21395
|
||
|
145 5PZ -0.44045 0.27976 0.11753 0.55006 0.26274
|
||
|
146 6PX -0.11032 -0.31768 0.19834 -1.81293 -0.90763
|
||
|
147 6PY 1.29970 -0.15944 -0.19183 -0.28213 0.69401
|
||
|
148 6PZ 1.49003 -0.07410 1.70113 -1.13705 0.70726
|
||
|
149 7PX 0.01467 -0.07883 -0.08377 -0.44568 0.10876
|
||
|
150 7PY 0.33825 0.00298 0.10658 -0.16752 0.35304
|
||
|
151 7PZ 0.86782 -0.26501 0.91020 -0.61788 0.15444
|
||
|
152 8D 0 0.01581 -0.45585 -0.62317 -0.08113 -0.31322
|
||
|
153 8D+1 0.15866 0.20622 -0.32193 0.54585 0.28510
|
||
|
154 8D-1 -0.68113 -0.09534 0.09662 0.20324 -0.17363
|
||
|
155 8D+2 0.50720 0.16936 -0.19767 0.33131 0.40532
|
||
|
156 8D-2 -0.37902 0.43596 0.03800 0.17428 -0.00027
|
||
|
157 9D 0 -0.32404 0.07007 -0.12758 0.16675 -0.11269
|
||
|
158 9D+1 -0.11620 -0.01170 0.18279 0.47873 0.09342
|
||
|
159 9D-1 -0.20117 0.02633 0.05825 0.19505 -0.12563
|
||
|
160 9D+2 0.11455 0.02335 -0.01831 0.17461 0.16489
|
||
|
161 9D-2 -0.02732 -0.14304 0.16297 0.13191 0.10831
|
||
|
162 6 H 1S -0.31119 0.04200 0.34658 1.00496 -0.25363
|
||
|
163 2S 2.47719 -0.60241 -4.52168 -0.38842 -1.48559
|
||
|
164 3S 2.43129 -1.02932 -3.32016 -1.14802 -0.81205
|
||
|
165 4S -0.08176 -0.10809 -0.20535 -0.16729 -0.03293
|
||
|
166 5PX 0.08842 0.40248 0.21739 -0.19642 0.02191
|
||
|
167 5PY -0.26273 0.14184 -0.11897 -0.09930 0.21395
|
||
|
168 5PZ -0.44045 0.27976 -0.11753 0.55006 -0.26274
|
||
|
169 6PX 0.11032 0.31768 0.19834 1.81293 -0.90763
|
||
|
170 6PY -1.29970 0.15944 -0.19183 0.28213 0.69401
|
||
|
171 6PZ 1.49003 -0.07410 -1.70113 -1.13705 -0.70726
|
||
|
172 7PX -0.01467 0.07883 -0.08377 0.44568 0.10876
|
||
|
173 7PY -0.33825 -0.00298 0.10658 0.16752 0.35304
|
||
|
174 7PZ 0.86782 -0.26501 -0.91020 -0.61788 -0.15444
|
||
|
175 8D 0 -0.01581 0.45585 -0.62317 0.08113 -0.31322
|
||
|
176 8D+1 0.15866 0.20622 0.32193 0.54585 -0.28510
|
||
|
177 8D-1 -0.68113 -0.09534 -0.09662 0.20324 0.17363
|
||
|
178 8D+2 -0.50720 -0.16936 -0.19767 -0.33131 0.40532
|
||
|
179 8D-2 0.37902 -0.43596 0.03800 -0.17428 -0.00027
|
||
|
180 9D 0 0.32404 -0.07007 -0.12758 -0.16675 -0.11269
|
||
|
181 9D+1 -0.11620 -0.01170 -0.18279 0.47873 -0.09342
|
||
|
182 9D-1 -0.20117 0.02633 -0.05825 0.19505 0.12563
|
||
|
183 9D+2 -0.11455 -0.02335 -0.01831 -0.17461 0.16489
|
||
|
184 9D-2 0.02732 0.14304 0.16297 -0.13191 0.10831
|
||
|
166 167 168 169 170
|
||
|
V V V V V
|
||
|
Eigenvalues -- 6.10741 6.16120 6.56045 6.61116 6.62487
|
||
|
1 1 C 1S -0.00876 -0.05922 -0.00579 0.00072 0.00000
|
||
|
2 2S -0.56523 0.65131 0.21921 0.05740 0.00000
|
||
|
3 3S -0.66500 0.77887 0.21784 0.08364 0.00000
|
||
|
4 4S 0.41975 3.85497 0.93481 -0.59193 0.00000
|
||
|
5 5S -0.74937 -0.77740 0.02658 -0.17817 0.00000
|
||
|
6 6PX -0.27342 -0.00018 0.05602 -0.21231 0.00000
|
||
|
7 6PY -0.07955 -0.34561 -0.29377 -0.12877 0.00000
|
||
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.26293
|
||
|
9 7PX -1.66797 -0.49520 -3.32889 10.37590 0.00000
|
||
|
10 7PY -0.52651 3.42698 2.19984 1.32450 0.00000
|
||
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 -10.94723
|
||
|
12 8PX 0.19604 0.35971 -1.06929 9.29331 0.00000
|
||
|
13 8PY 0.17945 2.06967 2.01845 1.57905 0.00000
|
||
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 -8.79383
|
||
|
15 9PX -0.02238 0.01928 -0.11098 0.54907 0.00000
|
||
|
16 9PY 0.13587 0.25763 0.03467 0.14575 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 -0.43468
|
||
|
18 10D 0 0.01639 0.17360 -0.22814 1.23699 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 -1.32915
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 -1.16134
|
||
|
21 10D+2 0.13260 0.24759 0.43307 -0.74564 0.00000
|
||
|
22 10D-2 -0.30380 -0.07550 -0.19540 0.97562 0.00000
|
||
|
23 11D 0 2.56131 1.76183 0.54822 3.64548 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 -3.61850
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 -3.33593
|
||
|
26 11D+2 0.17167 1.28204 2.76522 -1.52488 0.00000
|
||
|
27 11D-2 0.97391 -0.75519 -0.58917 2.54421 0.00000
|
||
|
28 12D 0 0.26532 1.00447 0.27677 1.73296 0.00000
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 -1.80099
|
||
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 -0.95405
|
||
|
31 12D+2 0.01708 0.27865 0.33333 -0.87633 0.00000
|
||
|
32 12D-2 0.12876 -0.36821 0.18904 0.97117 0.00000
|
||
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 -0.14806
|
||
|
34 13F+1 0.57256 0.16524 0.16975 0.09952 0.00000
|
||
|
35 13F-1 0.84888 -0.38070 -0.26168 0.53925 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 -0.01833
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 -0.83332
|
||
|
38 13F+3 -0.06768 0.52279 -0.19489 0.29522 0.00000
|
||
|
39 13F-3 -0.57421 0.02537 -0.26876 -0.55470 0.00000
|
||
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.05430
|
||
|
41 14F+1 0.75153 0.01798 0.60271 0.06061 0.00000
|
||
|
42 14F-1 0.64646 -0.02799 -0.36962 -0.15396 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.03368
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 -0.05569
|
||
|
45 14F+3 0.70000 -0.31118 -0.02572 -0.12886 0.00000
|
||
|
46 14F-3 -0.86608 -0.00548 -0.09644 -0.09101 0.00000
|
||
|
47 2 O 1S -0.02828 -0.09249 0.02506 -0.01599 0.00000
|
||
|
48 2S -0.23949 -0.20058 -0.14524 -0.08366 0.00000
|
||
|
49 3S -0.06594 -0.07927 -0.05085 0.00936 0.00000
|
||
|
50 4S 0.65519 10.59903 -4.58679 -0.47977 0.00000
|
||
|
51 5S 1.26354 4.87314 -1.66203 -0.35784 0.00000
|
||
|
52 6PX -0.29249 -0.58506 0.51248 0.13909 0.00000
|
||
|
53 6PY -0.09408 -0.58933 -0.60607 -0.24613 0.00000
|
||
|
54 6PZ 0.00000 0.00000 0.00000 0.00000 0.00953
|
||
|
55 7PX 0.21509 2.29418 -2.30442 -0.59654 0.00000
|
||
|
56 7PY 0.46758 1.26157 2.10972 0.82577 0.00000
|
||
|
57 7PZ 0.00000 0.00000 0.00000 0.00000 -0.06448
|
||
|
58 8PX 1.12417 3.73749 -5.17573 -1.63870 0.00000
|
||
|
59 8PY -1.56522 2.50498 4.12199 0.61692 0.00000
|
||
|
60 8PZ 0.00000 0.00000 0.00000 0.00000 -0.07985
|
||
|
61 9PX 0.02776 0.17126 -0.26829 -0.06745 0.00000
|
||
|
62 9PY -0.03605 0.85188 0.17926 -0.13604 0.00000
|
||
|
63 9PZ 0.00000 0.00000 0.00000 0.00000 -0.29455
|
||
|
64 10D 0 -0.00528 -0.05961 -0.14122 -0.05184 0.00000
|
||
|
65 10D+1 0.00000 0.00000 0.00000 0.00000 0.00113
|
||
|
66 10D-1 0.00000 0.00000 0.00000 0.00000 0.05983
|
||
|
67 10D+2 0.00322 -0.07325 0.10502 0.00733 0.00000
|
||
|
68 10D-2 0.01399 0.04563 0.02180 -0.04581 0.00000
|
||
|
69 11D 0 0.00658 -0.89790 0.49249 0.04979 0.00000
|
||
|
70 11D+1 0.00000 0.00000 0.00000 0.00000 -0.05314
|
||
|
71 11D-1 0.00000 0.00000 0.00000 0.00000 0.04762
|
||
|
72 11D+2 -0.24152 0.77658 -1.51190 -0.38615 0.00000
|
||
|
73 11D-2 0.08903 0.17094 0.91057 0.20776 0.00000
|
||
|
74 12D 0 -0.11189 -1.28297 0.34186 -0.08818 0.00000
|
||
|
75 12D+1 0.00000 0.00000 0.00000 0.00000 0.06562
|
||
|
76 12D-1 0.00000 0.00000 0.00000 0.00000 -0.09242
|
||
|
77 12D+2 0.03108 0.83895 -1.81503 -0.23109 0.00000
|
||
|
78 12D-2 -0.55939 -0.18785 0.69351 -0.18848 0.00000
|
||
|
79 13F 0 0.00000 0.00000 0.00000 0.00000 -0.15766
|
||
|
80 13F+1 0.06445 0.13040 -0.36869 -0.16229 0.00000
|
||
|
81 13F-1 -0.10536 0.18698 0.62254 0.03654 0.00000
|
||
|
82 13F+2 0.00000 0.00000 0.00000 0.00000 -0.04510
|
||
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.18069
|
||
|
84 13F+3 0.09258 -0.14378 0.16097 0.15806 0.00000
|
||
|
85 13F-3 0.16292 0.13565 0.06710 0.02059 0.00000
|
||
|
86 14F 0 0.00000 0.00000 0.00000 0.00000 0.12292
|
||
|
87 14F+1 -0.29729 -0.36023 0.54042 0.13134 0.00000
|
||
|
88 14F-1 0.30006 -0.55356 -0.70386 -0.13389 0.00000
|
||
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 -0.05527
|
||
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 -0.07652
|
||
|
91 14F+3 -0.24590 0.83927 -0.27078 -0.12759 0.00000
|
||
|
92 14F-3 -0.68267 0.15773 0.20787 0.04929 0.00000
|
||
|
93 3 H 1S 0.60640 0.31418 0.09046 -0.16146 0.00000
|
||
|
94 2S -0.12109 -2.43654 -5.57790 12.25074 0.00000
|
||
|
95 3S -1.22579 -1.26771 -1.33925 12.39621 0.00000
|
||
|
96 4S -0.04655 0.05605 -0.16665 0.70135 0.00000
|
||
|
97 5PX 0.30797 -0.03394 -0.29342 0.98100 0.00000
|
||
|
98 5PY 0.21734 -0.35210 0.09413 -0.26052 0.00000
|
||
|
99 5PZ 0.00000 0.00000 0.00000 0.00000 -0.05612
|
||
|
100 6PX -0.90187 -1.44779 -2.35820 5.72364 0.00000
|
||
|
101 6PY 0.89817 0.31381 1.36449 -1.57633 0.00000
|
||
|
102 6PZ 0.00000 0.00000 0.00000 0.00000 0.15468
|
||
|
103 7PX -0.66300 -0.42608 -0.42442 2.72532 0.00000
|
||
|
104 7PY 0.16063 0.34077 0.22261 -0.85928 0.00000
|
||
|
105 7PZ 0.00000 0.00000 0.00000 0.00000 -0.44772
|
||
|
106 8D 0 0.20184 0.19583 0.28735 -0.72863 0.00000
|
||
|
107 8D+1 0.00000 0.00000 0.00000 0.00000 0.01392
|
||
|
108 8D-1 0.00000 0.00000 0.00000 0.00000 0.03563
|
||
|
109 8D+2 0.01366 -0.50195 -0.26253 1.04073 0.00000
|
||
|
110 8D-2 0.45963 -0.16281 0.43021 -0.62332 0.00000
|
||
|
111 9D 0 0.29015 -0.04098 0.25244 -0.38400 0.00000
|
||
|
112 9D+1 0.00000 0.00000 0.00000 0.00000 0.00238
|
||
|
113 9D-1 0.00000 0.00000 0.00000 0.00000 0.27166
|
||
|
114 9D+2 -0.13845 -0.09438 -0.07521 0.48251 0.00000
|
||
|
115 9D-2 0.13964 0.26641 0.32586 -0.19785 0.00000
|
||
|
116 4 H 1S -0.48029 -0.08019 0.38639 0.06700 0.00000
|
||
|
117 2S -0.12984 -7.79519 9.51522 2.16595 0.00000
|
||
|
118 3S -0.98203 -2.04391 4.23634 1.28226 0.00000
|
||
|
119 4S 0.04864 0.15306 0.21567 0.07050 0.00000
|
||
|
120 5PX 0.09553 0.53035 -0.82479 -0.17474 0.00000
|
||
|
121 5PY -0.08084 -0.52369 0.14950 -0.03787 0.00000
|
||
|
122 5PZ 0.00000 0.00000 0.00000 0.00000 0.00137
|
||
|
123 6PX -0.40226 1.86480 -3.02453 -0.79982 0.00000
|
||
|
124 6PY 1.42295 -2.62686 0.92257 0.51596 0.00000
|
||
|
125 6PZ 0.00000 0.00000 0.00000 0.00000 0.22400
|
||
|
126 7PX 0.29021 0.22174 -0.98949 -0.10609 0.00000
|
||
|
127 7PY 0.20649 -0.34727 0.67419 0.45257 0.00000
|
||
|
128 7PZ 0.00000 0.00000 0.00000 0.00000 0.32595
|
||
|
129 8D 0 -0.19162 0.32050 -0.31215 -0.06129 0.00000
|
||
|
130 8D+1 0.00000 0.00000 0.00000 0.00000 -0.06749
|
||
|
131 8D-1 0.00000 0.00000 0.00000 0.00000 0.04304
|
||
|
132 8D+2 0.02660 0.19147 0.53993 0.15582 0.00000
|
||
|
133 8D-2 -0.26573 0.94155 -0.15935 -0.00602 0.00000
|
||
|
134 9D 0 -0.11930 -0.00790 -0.07191 -0.08230 0.00000
|
||
|
135 9D+1 0.00000 0.00000 0.00000 0.00000 -0.03841
|
||
|
136 9D-1 0.00000 0.00000 0.00000 0.00000 0.23382
|
||
|
137 9D+2 -0.00700 0.23696 0.03325 -0.04099 0.00000
|
||
|
138 9D-2 -0.51178 0.31123 -0.04501 -0.10881 0.00000
|
||
|
139 5 H 1S -0.98185 0.23413 -0.08780 0.06454 -0.16941
|
||
|
140 2S -0.33139 -2.32804 0.05456 -6.52501 11.40819
|
||
|
141 3S 1.00409 -2.33555 -0.60453 -6.38807 9.93183
|
||
|
142 4S 0.07268 -0.08636 0.01745 -0.37503 0.52253
|
||
|
143 5PX 0.44088 -0.02053 0.02454 0.28279 -0.39735
|
||
|
144 5PY 0.26660 0.03494 -0.05318 0.21839 -0.29960
|
||
|
145 5PZ 0.42932 0.04362 -0.02490 0.41352 -0.75797
|
||
|
146 6PX 0.26215 0.70203 -0.25237 1.23488 -2.49014
|
||
|
147 6PY 0.06812 0.88093 0.51879 1.34261 -2.16199
|
||
|
148 6PZ -1.81793 0.51113 -0.47412 2.57644 -4.45441
|
||
|
149 7PX -0.27085 0.53129 0.10556 0.90839 -0.88837
|
||
|
150 7PY -0.15126 0.68779 0.13509 0.62256 -0.98401
|
||
|
151 7PZ -0.42560 0.03670 0.04870 1.09359 -1.94345
|
||
|
152 8D 0 0.72549 0.03089 0.12855 -0.34809 0.61918
|
||
|
153 8D+1 -0.06407 -0.13464 0.06298 -0.45736 0.82710
|
||
|
154 8D-1 0.11176 -0.27555 0.03718 -0.40263 0.69698
|
||
|
155 8D+2 -0.08160 0.00455 0.03284 0.00587 0.05031
|
||
|
156 8D-2 0.00052 -0.11493 -0.01034 -0.25556 0.35446
|
||
|
157 9D 0 0.39152 0.15957 0.13869 -0.18306 0.29090
|
||
|
158 9D+1 0.15445 -0.02858 0.09525 -0.22240 0.45735
|
||
|
159 9D-1 0.14114 -0.10638 -0.07835 -0.05489 0.34062
|
||
|
160 9D+2 -0.03927 0.07417 0.10766 0.06879 0.00177
|
||
|
161 9D-2 0.13906 -0.11799 -0.07354 -0.33816 0.05327
|
||
|
162 6 H 1S -0.98185 0.23413 -0.08780 0.06454 0.16941
|
||
|
163 2S -0.33139 -2.32804 0.05456 -6.52501 -11.40819
|
||
|
164 3S 1.00409 -2.33555 -0.60453 -6.38807 -9.93183
|
||
|
165 4S 0.07268 -0.08636 0.01745 -0.37503 -0.52253
|
||
|
166 5PX 0.44088 -0.02053 0.02454 0.28279 0.39735
|
||
|
167 5PY 0.26660 0.03494 -0.05318 0.21839 0.29960
|
||
|
168 5PZ -0.42932 -0.04362 0.02490 -0.41352 -0.75797
|
||
|
169 6PX 0.26215 0.70203 -0.25237 1.23488 2.49014
|
||
|
170 6PY 0.06812 0.88093 0.51879 1.34261 2.16199
|
||
|
171 6PZ 1.81793 -0.51113 0.47412 -2.57644 -4.45441
|
||
|
172 7PX -0.27085 0.53129 0.10556 0.90839 0.88837
|
||
|
173 7PY -0.15126 0.68779 0.13509 0.62256 0.98401
|
||
|
174 7PZ 0.42560 -0.03670 -0.04870 -1.09359 -1.94345
|
||
|
175 8D 0 0.72549 0.03089 0.12855 -0.34809 -0.61918
|
||
|
176 8D+1 0.06407 0.13464 -0.06298 0.45736 0.82710
|
||
|
177 8D-1 -0.11176 0.27555 -0.03718 0.40263 0.69698
|
||
|
178 8D+2 -0.08160 0.00455 0.03284 0.00587 -0.05031
|
||
|
179 8D-2 0.00052 -0.11493 -0.01034 -0.25556 -0.35446
|
||
|
180 9D 0 0.39152 0.15957 0.13869 -0.18306 -0.29090
|
||
|
181 9D+1 -0.15445 0.02858 -0.09525 0.22240 0.45735
|
||
|
182 9D-1 -0.14114 0.10638 0.07835 0.05489 0.34062
|
||
|
183 9D+2 -0.03927 0.07417 0.10766 0.06879 -0.00177
|
||
|
184 9D-2 0.13906 -0.11799 -0.07354 -0.33816 -0.05327
|
||
|
171 172 173 174 175
|
||
|
V V V V V
|
||
|
Eigenvalues -- 6.87743 6.89232 7.06406 7.26353 7.30745
|
||
|
1 1 C 1S 0.00000 0.00151 0.00000 0.03070 0.00000
|
||
|
2 2S 0.00000 -0.07930 0.00000 0.52465 0.00000
|
||
|
3 3S 0.00000 -0.20698 0.00000 0.61329 0.00000
|
||
|
4 4S 0.00000 4.29548 0.00000 -1.68303 0.00000
|
||
|
5 5S 0.00000 0.47230 0.00000 -0.00379 0.00000
|
||
|
6 6PX 0.00000 -0.04964 0.00000 0.04716 0.00000
|
||
|
7 6PY 0.00000 -0.03268 0.00000 -0.27830 0.00000
|
||
|
8 6PZ -0.07333 0.00000 -0.02277 0.00000 0.04203
|
||
|
9 7PX 0.00000 1.19180 0.00000 -1.08095 0.00000
|
||
|
10 7PY 0.00000 0.44750 0.00000 1.31240 0.00000
|
||
|
11 7PZ 1.51681 0.00000 0.42682 0.00000 -0.48442
|
||
|
12 8PX 0.00000 -0.91546 0.00000 -0.46314 0.00000
|
||
|
13 8PY 0.00000 -0.16947 0.00000 1.80874 0.00000
|
||
|
14 8PZ 1.01241 0.00000 3.76975 0.00000 -0.81239
|
||
|
15 9PX 0.00000 0.01889 0.00000 -0.11271 0.00000
|
||
|
16 9PY 0.00000 -0.04618 0.00000 0.22567 0.00000
|
||
|
17 9PZ 0.14361 0.00000 0.34366 0.00000 0.02001
|
||
|
18 10D 0 0.00000 0.11309 0.00000 0.06884 0.00000
|
||
|
19 10D+1 0.20796 0.00000 0.09481 0.00000 -0.05465
|
||
|
20 10D-1 0.18796 0.00000 0.11221 0.00000 -0.05286
|
||
|
21 10D+2 0.00000 -0.03552 0.00000 0.43336 0.00000
|
||
|
22 10D-2 0.00000 0.04925 0.00000 -0.08651 0.00000
|
||
|
23 11D 0 0.00000 0.62281 0.00000 -0.14833 0.00000
|
||
|
24 11D+1 0.94177 0.00000 0.49284 0.00000 -0.59646
|
||
|
25 11D-1 0.24745 0.00000 -0.50677 0.00000 -0.06380
|
||
|
26 11D+2 0.00000 0.01213 0.00000 0.88863 0.00000
|
||
|
27 11D-2 0.00000 0.94523 0.00000 -0.14143 0.00000
|
||
|
28 12D 0 0.00000 -0.22689 0.00000 0.25974 0.00000
|
||
|
29 12D+1 0.22757 0.00000 1.25338 0.00000 -0.12097
|
||
|
30 12D-1 0.38081 0.00000 -0.23345 0.00000 -0.28663
|
||
|
31 12D+2 0.00000 0.22451 0.00000 0.53367 0.00000
|
||
|
32 12D-2 0.00000 0.08267 0.00000 -0.44988 0.00000
|
||
|
33 13F 0 -0.02382 0.00000 0.29606 0.00000 -0.07773
|
||
|
34 13F+1 0.00000 0.02194 0.00000 0.05034 0.00000
|
||
|
35 13F-1 0.00000 0.16198 0.00000 -0.44194 0.00000
|
||
|
36 13F+2 -0.03777 0.00000 0.36507 0.00000 -0.10262
|
||
|
37 13F-2 0.30186 0.00000 0.12366 0.00000 -0.07591
|
||
|
38 13F+3 0.00000 -0.24555 0.00000 -0.22762 0.00000
|
||
|
39 13F-3 0.00000 -0.09305 0.00000 -0.33106 0.00000
|
||
|
40 14F 0 0.00003 0.00000 -0.52128 0.00000 -0.33224
|
||
|
41 14F+1 0.00000 0.49802 0.00000 -0.37627 0.00000
|
||
|
42 14F-1 0.00000 -0.30931 0.00000 0.39867 0.00000
|
||
|
43 14F+2 0.22243 0.00000 -0.49731 0.00000 0.22169
|
||
|
44 14F-2 -0.74916 0.00000 0.26650 0.00000 0.24517
|
||
|
45 14F+3 0.00000 0.38206 0.00000 0.11831 0.00000
|
||
|
46 14F-3 0.00000 0.36071 0.00000 -0.01814 0.00000
|
||
|
47 2 O 1S 0.00000 0.00149 0.00000 -0.10788 0.00000
|
||
|
48 2S 0.00000 -0.00726 0.00000 -0.37462 0.00000
|
||
|
49 3S 0.00000 -0.02353 0.00000 0.07631 0.00000
|
||
|
50 4S 0.00000 0.80873 0.00000 0.43506 0.00000
|
||
|
51 5S 0.00000 0.55681 0.00000 0.40831 0.00000
|
||
|
52 6PX 0.00000 0.07135 0.00000 0.14433 0.00000
|
||
|
53 6PY 0.00000 -0.01002 0.00000 -0.42842 0.00000
|
||
|
54 6PZ -0.03105 0.00000 -0.14398 0.00000 -0.09659
|
||
|
55 7PX 0.00000 -0.10699 0.00000 -0.61838 0.00000
|
||
|
56 7PY 0.00000 0.00708 0.00000 1.38196 0.00000
|
||
|
57 7PZ 0.10422 0.00000 0.36349 0.00000 0.30428
|
||
|
58 8PX 0.00000 2.47055 0.00000 -0.97733 0.00000
|
||
|
59 8PY 0.00000 -0.82996 0.00000 0.49022 0.00000
|
||
|
60 8PZ -0.09726 0.00000 -2.04786 0.00000 -0.72711
|
||
|
61 9PX 0.00000 0.26352 0.00000 -0.04715 0.00000
|
||
|
62 9PY 0.00000 0.13070 0.00000 0.12726 0.00000
|
||
|
63 9PZ -0.07291 0.00000 -0.25081 0.00000 -0.18503
|
||
|
64 10D 0 0.00000 -0.00854 0.00000 -0.56191 0.00000
|
||
|
65 10D+1 -0.05308 0.00000 -0.12016 0.00000 0.17691
|
||
|
66 10D-1 0.00250 0.00000 -0.05657 0.00000 -0.03131
|
||
|
67 10D+2 0.00000 0.00341 0.00000 0.00596 0.00000
|
||
|
68 10D-2 0.00000 -0.01779 0.00000 0.19271 0.00000
|
||
|
69 11D 0 0.00000 -0.06581 0.00000 0.30782 0.00000
|
||
|
70 11D+1 0.09824 0.00000 0.14785 0.00000 0.28317
|
||
|
71 11D-1 -0.06406 0.00000 0.11374 0.00000 -0.13677
|
||
|
72 11D+2 0.00000 -0.07197 0.00000 -0.62339 0.00000
|
||
|
73 11D-2 0.00000 -0.16095 0.00000 0.05272 0.00000
|
||
|
74 12D 0 0.00000 -0.63520 0.00000 0.24201 0.00000
|
||
|
75 12D+1 -0.66705 0.00000 -0.18979 0.00000 -0.29032
|
||
|
76 12D-1 -0.11071 0.00000 -1.17190 0.00000 0.32371
|
||
|
77 12D+2 0.00000 0.62646 0.00000 -0.00375 0.00000
|
||
|
78 12D-2 0.00000 0.52937 0.00000 0.15106 0.00000
|
||
|
79 13F 0 -0.48843 0.00000 -0.98287 0.00000 -0.64984
|
||
|
80 13F+1 0.00000 0.99758 0.00000 0.09372 0.00000
|
||
|
81 13F-1 0.00000 0.53877 0.00000 -0.84279 0.00000
|
||
|
82 13F+2 0.52728 0.00000 -0.77882 0.00000 0.88248
|
||
|
83 13F-2 1.03087 0.00000 -0.12029 0.00000 -0.75880
|
||
|
84 13F+3 0.00000 0.37529 0.00000 0.43823 0.00000
|
||
|
85 13F-3 0.00000 -0.39691 0.00000 -0.46570 0.00000
|
||
|
86 14F 0 0.28526 0.00000 0.67772 0.00000 0.29044
|
||
|
87 14F+1 0.00000 -0.70086 0.00000 0.01056 0.00000
|
||
|
88 14F-1 0.00000 -0.37518 0.00000 0.56316 0.00000
|
||
|
89 14F+2 -0.26205 0.00000 0.59423 0.00000 -0.40828
|
||
|
90 14F-2 -0.86981 0.00000 0.09495 0.00000 0.51066
|
||
|
91 14F+3 0.00000 -0.37757 0.00000 -0.26087 0.00000
|
||
|
92 14F-3 0.00000 0.15973 0.00000 0.34291 0.00000
|
||
|
93 3 H 1S 0.00000 -0.10223 0.00000 -0.05669 0.00000
|
||
|
94 2S 0.00000 0.64170 0.00000 -1.24039 0.00000
|
||
|
95 3S 0.00000 -2.18986 0.00000 -0.57264 0.00000
|
||
|
96 4S 0.00000 0.05007 0.00000 -0.10906 0.00000
|
||
|
97 5PX 0.00000 0.01056 0.00000 -0.18591 0.00000
|
||
|
98 5PY 0.00000 0.16070 0.00000 0.16518 0.00000
|
||
|
99 5PZ 0.08461 0.00000 -0.00025 0.00000 0.01681
|
||
|
100 6PX 0.00000 0.70007 0.00000 -0.66220 0.00000
|
||
|
101 6PY 0.00000 -0.47910 0.00000 0.12979 0.00000
|
||
|
102 6PZ -0.16196 0.00000 0.18691 0.00000 -0.36819
|
||
|
103 7PX 0.00000 -0.36593 0.00000 0.04881 0.00000
|
||
|
104 7PY 0.00000 0.17230 0.00000 -0.31295 0.00000
|
||
|
105 7PZ -0.06931 0.00000 0.55397 0.00000 -0.02138
|
||
|
106 8D 0 0.00000 -0.09037 0.00000 0.07384 0.00000
|
||
|
107 8D+1 0.06172 0.00000 0.06372 0.00000 -0.05191
|
||
|
108 8D-1 -0.03109 0.00000 0.06563 0.00000 0.02611
|
||
|
109 8D+2 0.00000 0.12534 0.00000 -0.13577 0.00000
|
||
|
110 8D-2 0.00000 0.01611 0.00000 0.15978 0.00000
|
||
|
111 9D 0 0.00000 -0.02579 0.00000 -0.11106 0.00000
|
||
|
112 9D+1 -0.05950 0.00000 0.09364 0.00000 -0.03795
|
||
|
113 9D-1 -0.21144 0.00000 -0.09021 0.00000 0.17960
|
||
|
114 9D+2 0.00000 0.17301 0.00000 -0.09716 0.00000
|
||
|
115 9D-2 0.00000 -0.17054 0.00000 0.06803 0.00000
|
||
|
116 4 H 1S 0.00000 0.10821 0.00000 0.09015 0.00000
|
||
|
117 2S 0.00000 -2.08280 0.00000 1.90039 0.00000
|
||
|
118 3S 0.00000 -0.89486 0.00000 0.79421 0.00000
|
||
|
119 4S 0.00000 -0.03249 0.00000 0.17352 0.00000
|
||
|
120 5PX 0.00000 0.03217 0.00000 -0.11984 0.00000
|
||
|
121 5PY 0.00000 0.12965 0.00000 -0.10853 0.00000
|
||
|
122 5PZ -0.13458 0.00000 -0.12058 0.00000 -0.52130
|
||
|
123 6PX 0.00000 0.32074 0.00000 -0.84822 0.00000
|
||
|
124 6PY 0.00000 -0.11405 0.00000 0.43672 0.00000
|
||
|
125 6PZ 0.14154 0.00000 0.24536 0.00000 0.66266
|
||
|
126 7PX 0.00000 -0.05159 0.00000 -0.36953 0.00000
|
||
|
127 7PY 0.00000 -0.20408 0.00000 0.13160 0.00000
|
||
|
128 7PZ 0.20825 0.00000 -0.08439 0.00000 0.42091
|
||
|
129 8D 0 0.00000 -0.00466 0.00000 -0.09802 0.00000
|
||
|
130 8D+1 0.11002 0.00000 0.06702 0.00000 0.57732
|
||
|
131 8D-1 -0.03867 0.00000 -0.02431 0.00000 -0.22587
|
||
|
132 8D+2 0.00000 -0.14302 0.00000 0.18702 0.00000
|
||
|
133 8D-2 0.00000 -0.10569 0.00000 0.08731 0.00000
|
||
|
134 9D 0 0.00000 0.06996 0.00000 -0.01789 0.00000
|
||
|
135 9D+1 0.04986 0.00000 -0.09264 0.00000 -0.41062
|
||
|
136 9D-1 0.18146 0.00000 -0.00254 0.00000 0.06939
|
||
|
137 9D+2 0.00000 0.11314 0.00000 0.09825 0.00000
|
||
|
138 9D-2 0.00000 -0.14648 0.00000 -0.27348 0.00000
|
||
|
139 5 H 1S -0.05296 -0.00956 -0.13567 0.10411 0.05879
|
||
|
140 2S -1.29712 -1.68994 -0.58138 0.21826 0.57797
|
||
|
141 3S -1.17231 -0.11988 -3.55638 -0.12553 0.76475
|
||
|
142 4S -0.13763 -0.05456 -0.22474 -0.03734 -0.03202
|
||
|
143 5PX 0.07530 0.09894 0.06758 -0.06692 -0.00746
|
||
|
144 5PY 0.04817 -0.03389 0.27074 0.02061 -0.07069
|
||
|
145 5PZ 0.19636 0.08161 0.12235 -0.07527 -0.09309
|
||
|
146 6PX 0.19280 0.00368 -0.20103 0.11812 -0.23577
|
||
|
147 6PY 0.55161 0.49706 -0.37856 -0.27491 -0.19542
|
||
|
148 6PZ 0.47109 0.50354 0.05073 0.10274 0.02955
|
||
|
149 7PX 0.01342 -0.20563 -0.02448 0.10592 -0.11015
|
||
|
150 7PY 0.03759 0.08580 0.35454 0.03618 0.05266
|
||
|
151 7PZ 0.20417 0.03250 0.51445 -0.09188 -0.09312
|
||
|
152 8D 0 -0.11563 -0.07558 -0.00808 -0.04262 0.00091
|
||
|
153 8D+1 -0.09009 -0.06421 0.06396 -0.02263 -0.00010
|
||
|
154 8D-1 -0.08053 0.01004 -0.08768 -0.00965 0.03277
|
||
|
155 8D+2 0.02152 0.01440 0.02666 0.01991 -0.01789
|
||
|
156 8D-2 -0.00777 -0.05304 -0.06906 -0.00874 0.03814
|
||
|
157 9D 0 0.00087 -0.03165 -0.00153 -0.03752 -0.01151
|
||
|
158 9D+1 -0.00181 0.05140 0.03020 0.03566 -0.01947
|
||
|
159 9D-1 -0.14290 -0.02153 0.15783 -0.11511 -0.00611
|
||
|
160 9D+2 -0.01981 0.05208 0.00978 -0.22856 -0.00971
|
||
|
161 9D-2 0.11335 0.00250 0.16857 0.07422 -0.01373
|
||
|
162 6 H 1S 0.05296 -0.00956 0.13567 0.10411 -0.05879
|
||
|
163 2S 1.29712 -1.68994 0.58138 0.21826 -0.57797
|
||
|
164 3S 1.17231 -0.11988 3.55638 -0.12553 -0.76475
|
||
|
165 4S 0.13763 -0.05456 0.22474 -0.03734 0.03202
|
||
|
166 5PX -0.07530 0.09894 -0.06758 -0.06692 0.00746
|
||
|
167 5PY -0.04817 -0.03389 -0.27074 0.02061 0.07069
|
||
|
168 5PZ 0.19636 -0.08161 0.12235 0.07527 -0.09309
|
||
|
169 6PX -0.19280 0.00368 0.20103 0.11812 0.23577
|
||
|
170 6PY -0.55161 0.49706 0.37856 -0.27491 0.19542
|
||
|
171 6PZ 0.47109 -0.50354 0.05073 -0.10274 0.02955
|
||
|
172 7PX -0.01342 -0.20563 0.02448 0.10592 0.11015
|
||
|
173 7PY -0.03759 0.08580 -0.35454 0.03618 -0.05266
|
||
|
174 7PZ 0.20417 -0.03250 0.51445 0.09188 -0.09312
|
||
|
175 8D 0 0.11563 -0.07558 0.00808 -0.04262 -0.00091
|
||
|
176 8D+1 -0.09009 0.06421 0.06396 0.02263 -0.00010
|
||
|
177 8D-1 -0.08053 -0.01004 -0.08768 0.00965 0.03277
|
||
|
178 8D+2 -0.02152 0.01440 -0.02666 0.01991 0.01789
|
||
|
179 8D-2 0.00777 -0.05304 0.06906 -0.00874 -0.03814
|
||
|
180 9D 0 -0.00087 -0.03165 0.00153 -0.03752 0.01151
|
||
|
181 9D+1 -0.00181 -0.05140 0.03020 -0.03566 -0.01947
|
||
|
182 9D-1 -0.14290 0.02153 0.15783 0.11511 -0.00611
|
||
|
183 9D+2 0.01981 0.05208 -0.00978 -0.22856 0.00971
|
||
|
184 9D-2 -0.11335 0.00250 -0.16857 0.07422 0.01373
|
||
|
176 177 178 179 180
|
||
|
V V V V V
|
||
|
Eigenvalues -- 7.36610 7.47201 7.52628 7.72661 7.84073
|
||
|
1 1 C 1S 0.00000 0.00994 0.01509 0.00000 0.10384
|
||
|
2 2S 0.00000 0.03328 0.39941 0.00000 0.25968
|
||
|
3 3S 0.00000 -0.00704 0.55873 0.00000 -0.19044
|
||
|
4 4S 0.00000 0.82111 -2.32031 0.00000 8.09513
|
||
|
5 5S 0.00000 0.16752 -0.44693 0.00000 0.18838
|
||
|
6 6PX 0.00000 -0.08604 0.02125 0.00000 0.01838
|
||
|
7 6PY 0.00000 0.01112 -0.27459 0.00000 -0.19180
|
||
|
8 6PZ 0.00316 0.00000 0.00000 0.04094 0.00000
|
||
|
9 7PX 0.00000 0.89710 -0.57811 0.00000 -0.04497
|
||
|
10 7PY 0.00000 -0.59798 2.04669 0.00000 3.37321
|
||
|
11 7PZ -0.28205 0.00000 0.00000 -1.24624 0.00000
|
||
|
12 8PX 0.00000 2.17815 -1.18920 0.00000 -0.30455
|
||
|
13 8PY 0.00000 0.41882 2.20295 0.00000 3.02478
|
||
|
14 8PZ -0.61759 0.00000 0.00000 -1.38063 0.00000
|
||
|
15 9PX 0.00000 0.22807 0.07783 0.00000 0.00939
|
||
|
16 9PY 0.00000 0.04878 0.19725 0.00000 0.26346
|
||
|
17 9PZ -0.06211 0.00000 0.00000 -0.00852 0.00000
|
||
|
18 10D 0 0.00000 0.08136 0.12170 0.00000 0.29370
|
||
|
19 10D+1 -0.02420 0.00000 0.00000 -0.11818 0.00000
|
||
|
20 10D-1 -0.05665 0.00000 0.00000 -0.08257 0.00000
|
||
|
21 10D+2 0.00000 -0.02462 0.38887 0.00000 0.40842
|
||
|
22 10D-2 0.00000 0.03879 -0.06305 0.00000 0.09462
|
||
|
23 11D 0 0.00000 0.40257 0.94920 0.00000 1.07305
|
||
|
24 11D+1 -0.52019 0.00000 0.00000 -0.13757 0.00000
|
||
|
25 11D-1 0.54965 0.00000 0.00000 2.30625 0.00000
|
||
|
26 11D+2 0.00000 -0.37929 0.94496 0.00000 2.73811
|
||
|
27 11D-2 0.00000 -0.36386 1.00243 0.00000 0.38458
|
||
|
28 12D 0 0.00000 0.97479 -0.37168 0.00000 0.03746
|
||
|
29 12D+1 0.08450 0.00000 0.00000 -0.65654 0.00000
|
||
|
30 12D-1 0.27497 0.00000 0.00000 0.85343 0.00000
|
||
|
31 12D+2 0.00000 -0.41981 0.74133 0.00000 0.66649
|
||
|
32 12D-2 0.00000 -0.48718 0.96053 0.00000 0.04382
|
||
|
33 13F 0 -0.08644 0.00000 0.00000 0.11541 0.00000
|
||
|
34 13F+1 0.00000 0.03826 0.19003 0.00000 0.21564
|
||
|
35 13F-1 0.00000 0.15402 -0.31774 0.00000 -0.07130
|
||
|
36 13F+2 -0.15935 0.00000 0.00000 0.20115 0.00000
|
||
|
37 13F-2 0.09182 0.00000 0.00000 0.08907 0.00000
|
||
|
38 13F+3 0.00000 0.06459 0.18339 0.00000 -0.01934
|
||
|
39 13F-3 0.00000 -0.29410 -0.24659 0.00000 -0.41101
|
||
|
40 14F 0 -0.09606 0.00000 0.00000 0.27017 0.00000
|
||
|
41 14F+1 0.00000 -0.04160 -0.07514 0.00000 1.05148
|
||
|
42 14F-1 0.00000 -0.03796 0.02182 0.00000 0.14632
|
||
|
43 14F+2 0.02825 0.00000 0.00000 0.47027 0.00000
|
||
|
44 14F-2 0.36478 0.00000 0.00000 0.61109 0.00000
|
||
|
45 14F+3 0.00000 -0.32801 0.40862 0.00000 -0.34744
|
||
|
46 14F-3 0.00000 0.19215 0.02556 0.00000 -0.31481
|
||
|
47 2 O 1S 0.00000 -0.07088 -0.01065 0.00000 0.15986
|
||
|
48 2S 0.00000 -0.12180 -0.33261 0.00000 0.22455
|
||
|
49 3S 0.00000 0.15652 -0.25061 0.00000 -0.32680
|
||
|
50 4S 0.00000 -1.57676 2.63681 0.00000 -0.00505
|
||
|
51 5S 0.00000 -0.24139 0.20689 0.00000 1.17210
|
||
|
52 6PX 0.00000 0.04035 -0.10903 0.00000 0.42864
|
||
|
53 6PY 0.00000 0.09623 -0.35415 0.00000 -0.54828
|
||
|
54 6PZ -0.07279 0.00000 0.00000 -0.09695 0.00000
|
||
|
55 7PX 0.00000 -0.16037 -0.12267 0.00000 -1.74259
|
||
|
56 7PY 0.00000 -0.23062 1.19205 0.00000 1.80561
|
||
|
57 7PZ 0.21415 0.00000 0.00000 0.14977 0.00000
|
||
|
58 8PX 0.00000 -1.77707 1.06971 0.00000 -2.41487
|
||
|
59 8PY 0.00000 -0.09703 2.96137 0.00000 2.04874
|
||
|
60 8PZ 1.28356 0.00000 0.00000 1.68166 0.00000
|
||
|
61 9PX 0.00000 -0.24936 -0.17789 0.00000 -0.16742
|
||
|
62 9PY 0.00000 0.11270 0.31163 0.00000 0.34138
|
||
|
63 9PZ 0.13663 0.00000 0.00000 0.09518 0.00000
|
||
|
64 10D 0 0.00000 -0.52319 0.70767 0.00000 0.37061
|
||
|
65 10D+1 -1.23267 0.00000 0.00000 -0.02233 0.00000
|
||
|
66 10D-1 0.05096 0.00000 0.00000 -1.28430 0.00000
|
||
|
67 10D+2 0.00000 -0.07217 -0.34013 0.00000 0.70541
|
||
|
68 10D-2 0.00000 0.07948 -0.64625 0.00000 0.14427
|
||
|
69 11D 0 0.00000 0.47558 -0.88254 0.00000 -0.09791
|
||
|
70 11D+1 1.32272 0.00000 0.00000 -0.09830 0.00000
|
||
|
71 11D-1 -0.13182 0.00000 0.00000 1.64306 0.00000
|
||
|
72 11D+2 0.00000 -0.19124 -0.21042 0.00000 -2.52375
|
||
|
73 11D-2 0.00000 -0.42560 0.91469 0.00000 0.21273
|
||
|
74 12D 0 0.00000 -0.13531 0.24134 0.00000 0.24744
|
||
|
75 12D+1 0.14704 0.00000 0.00000 0.04739 0.00000
|
||
|
76 12D-1 0.17429 0.00000 0.00000 0.65410 0.00000
|
||
|
77 12D+2 0.00000 0.50488 0.01920 0.00000 -1.07486
|
||
|
78 12D-2 0.00000 -0.63135 1.09067 0.00000 -0.24425
|
||
|
79 13F 0 0.02989 0.00000 0.00000 0.10940 0.00000
|
||
|
80 13F+1 0.00000 -0.09210 -0.10565 0.00000 0.51052
|
||
|
81 13F-1 0.00000 0.25166 -0.19057 0.00000 -0.39503
|
||
|
82 13F+2 0.18753 0.00000 0.00000 0.06698 0.00000
|
||
|
83 13F-2 -0.17728 0.00000 0.00000 0.00842 0.00000
|
||
|
84 13F+3 0.00000 -0.99112 -0.05329 0.00000 -0.64589
|
||
|
85 13F-3 0.00000 -0.71626 -0.68302 0.00000 0.28241
|
||
|
86 14F 0 -0.24952 0.00000 0.00000 -0.32606 0.00000
|
||
|
87 14F+1 0.00000 0.15984 -0.08227 0.00000 -0.03405
|
||
|
88 14F-1 0.00000 -0.07635 -0.09330 0.00000 0.10468
|
||
|
89 14F+2 0.09763 0.00000 0.00000 -0.62525 0.00000
|
||
|
90 14F-2 0.13991 0.00000 0.00000 0.23751 0.00000
|
||
|
91 14F+3 0.00000 0.73312 -0.05988 0.00000 -0.27470
|
||
|
92 14F-3 0.00000 0.34189 0.51025 0.00000 -0.61639
|
||
|
93 3 H 1S 0.00000 0.17074 0.14985 0.00000 0.01528
|
||
|
94 2S 0.00000 0.72750 -0.46637 0.00000 -3.40027
|
||
|
95 3S 0.00000 2.15509 -1.59672 0.00000 -3.17774
|
||
|
96 4S 0.00000 0.16296 0.09574 0.00000 -0.04798
|
||
|
97 5PX 0.00000 0.21565 -0.05238 0.00000 -0.06748
|
||
|
98 5PY 0.00000 -0.06882 0.01088 0.00000 0.04780
|
||
|
99 5PZ 0.04342 0.00000 0.00000 0.01081 0.00000
|
||
|
100 6PX 0.00000 0.18392 -0.51694 0.00000 -0.68463
|
||
|
101 6PY 0.00000 0.06789 0.20937 0.00000 1.13345
|
||
|
102 6PZ -0.20416 0.00000 0.00000 -0.11524 0.00000
|
||
|
103 7PX 0.00000 0.20744 -0.18622 0.00000 -0.69406
|
||
|
104 7PY 0.00000 -0.35278 0.63594 0.00000 0.36202
|
||
|
105 7PZ 0.01230 0.00000 0.00000 -0.48164 0.00000
|
||
|
106 8D 0 0.00000 0.02178 0.13555 0.00000 0.06256
|
||
|
107 8D+1 -0.01700 0.00000 0.00000 -0.02251 0.00000
|
||
|
108 8D-1 0.03553 0.00000 0.00000 -0.01051 0.00000
|
||
|
109 8D+2 0.00000 0.12751 -0.10453 0.00000 0.05555
|
||
|
110 8D-2 0.00000 0.06453 0.09719 0.00000 0.16508
|
||
|
111 9D 0 0.00000 -0.02207 0.03365 0.00000 0.10554
|
||
|
112 9D+1 -0.08904 0.00000 0.00000 -0.04785 0.00000
|
||
|
113 9D-1 0.12431 0.00000 0.00000 0.10169 0.00000
|
||
|
114 9D+2 0.00000 0.02899 -0.05983 0.00000 0.14752
|
||
|
115 9D-2 0.00000 0.10925 0.17320 0.00000 0.13245
|
||
|
116 4 H 1S 0.00000 -0.14420 -0.17069 0.00000 0.84143
|
||
|
117 2S 0.00000 1.13989 0.94742 0.00000 4.10284
|
||
|
118 3S 0.00000 0.30836 2.21844 0.00000 1.23451
|
||
|
119 4S 0.00000 0.03612 0.16813 0.00000 0.23873
|
||
|
120 5PX 0.00000 0.22369 0.03964 0.00000 -1.00595
|
||
|
121 5PY 0.00000 0.30747 -0.00455 0.00000 0.60770
|
||
|
122 5PZ -0.13342 0.00000 0.00000 0.09075 0.00000
|
||
|
123 6PX 0.00000 -0.70341 -0.89295 0.00000 -0.79019
|
||
|
124 6PY 0.00000 0.09654 -0.77144 0.00000 1.42783
|
||
|
125 6PZ -0.89994 0.00000 0.00000 0.39578 0.00000
|
||
|
126 7PX 0.00000 -0.19450 -0.57917 0.00000 -0.26891
|
||
|
127 7PY 0.00000 -0.29347 0.03457 0.00000 0.40238
|
||
|
128 7PZ -0.30107 0.00000 0.00000 0.05525 0.00000
|
||
|
129 8D 0 0.00000 -0.09590 -0.04624 0.00000 -0.13797
|
||
|
130 8D+1 0.20783 0.00000 0.00000 -0.16698 0.00000
|
||
|
131 8D-1 -0.12695 0.00000 0.00000 -0.03959 0.00000
|
||
|
132 8D+2 0.00000 -0.39785 0.28196 0.00000 -0.03150
|
||
|
133 8D-2 0.00000 -0.45041 -0.14265 0.00000 -0.50469
|
||
|
134 9D 0 0.00000 -0.07909 -0.12091 0.00000 0.06090
|
||
|
135 9D+1 0.41461 0.00000 0.00000 -0.13862 0.00000
|
||
|
136 9D-1 -0.17929 0.00000 0.00000 0.11544 0.00000
|
||
|
137 9D+2 0.00000 0.23824 0.18959 0.00000 -0.23380
|
||
|
138 9D-2 0.00000 0.20863 0.28246 0.00000 -0.24968
|
||
|
139 5 H 1S -0.04921 -0.09205 -0.01907 -0.26284 -0.05369
|
||
|
140 2S 0.13914 -0.31548 -0.63859 -0.14902 -3.06973
|
||
|
141 3S 0.30424 -1.38143 0.23594 1.58908 -2.20629
|
||
|
142 4S 0.05019 -0.11002 -0.08752 0.00077 -0.14381
|
||
|
143 5PX 0.00345 0.06916 -0.00961 -0.00491 0.08087
|
||
|
144 5PY -0.03554 0.12102 0.03887 0.03479 0.05158
|
||
|
145 5PZ -0.00638 0.06020 0.00657 0.00248 0.11411
|
||
|
146 6PX 0.00916 0.05389 0.17251 -0.09476 0.22973
|
||
|
147 6PY -0.42934 -0.14155 0.21690 -0.71153 0.74018
|
||
|
148 6PZ 0.02517 -0.10142 0.27490 -0.07078 0.63918
|
||
|
149 7PX -0.04142 0.45257 -0.37522 0.11304 0.07367
|
||
|
150 7PY -0.26712 0.17273 -0.27569 -0.69807 0.34894
|
||
|
151 7PZ -0.01259 -0.15817 0.27323 -0.33796 0.57807
|
||
|
152 8D 0 -0.03754 0.05691 -0.01831 -0.03368 -0.03903
|
||
|
153 8D+1 -0.02243 -0.03739 -0.00790 0.08243 -0.07766
|
||
|
154 8D-1 0.10382 -0.01810 -0.05924 0.11894 -0.11110
|
||
|
155 8D+2 -0.07591 -0.00811 0.00989 -0.13897 0.01821
|
||
|
156 8D-2 0.03516 -0.00413 -0.05930 0.08094 -0.02715
|
||
|
157 9D 0 -0.03976 0.01857 -0.01755 -0.04348 0.03392
|
||
|
158 9D+1 -0.05182 0.02205 0.05105 0.03616 -0.00741
|
||
|
159 9D-1 0.07530 0.13286 -0.10477 0.14941 -0.11897
|
||
|
160 9D+2 -0.05394 -0.04137 -0.04830 -0.17528 0.16657
|
||
|
161 9D-2 -0.00564 -0.04032 -0.07974 0.03802 0.00643
|
||
|
162 6 H 1S 0.04921 -0.09205 -0.01907 0.26284 -0.05369
|
||
|
163 2S -0.13914 -0.31548 -0.63859 0.14902 -3.06973
|
||
|
164 3S -0.30424 -1.38143 0.23594 -1.58908 -2.20629
|
||
|
165 4S -0.05019 -0.11002 -0.08752 -0.00077 -0.14381
|
||
|
166 5PX -0.00345 0.06916 -0.00961 0.00491 0.08087
|
||
|
167 5PY 0.03554 0.12102 0.03887 -0.03479 0.05158
|
||
|
168 5PZ -0.00638 -0.06020 -0.00657 0.00248 -0.11411
|
||
|
169 6PX -0.00916 0.05389 0.17251 0.09476 0.22973
|
||
|
170 6PY 0.42934 -0.14155 0.21690 0.71153 0.74018
|
||
|
171 6PZ 0.02517 0.10142 -0.27490 -0.07078 -0.63918
|
||
|
172 7PX 0.04142 0.45257 -0.37522 -0.11304 0.07367
|
||
|
173 7PY 0.26712 0.17273 -0.27569 0.69807 0.34894
|
||
|
174 7PZ -0.01259 0.15817 -0.27323 -0.33796 -0.57807
|
||
|
175 8D 0 0.03754 0.05691 -0.01831 0.03368 -0.03903
|
||
|
176 8D+1 -0.02243 0.03739 0.00790 0.08243 0.07766
|
||
|
177 8D-1 0.10382 0.01810 0.05924 0.11894 0.11110
|
||
|
178 8D+2 0.07591 -0.00811 0.00989 0.13897 0.01821
|
||
|
179 8D-2 -0.03516 -0.00413 -0.05930 -0.08094 -0.02715
|
||
|
180 9D 0 0.03976 0.01857 -0.01755 0.04348 0.03392
|
||
|
181 9D+1 -0.05182 -0.02205 -0.05105 0.03616 0.00741
|
||
|
182 9D-1 0.07530 -0.13286 0.10477 0.14941 0.11897
|
||
|
183 9D+2 0.05394 -0.04137 -0.04830 0.17528 0.16657
|
||
|
184 9D-2 0.00564 -0.04032 -0.07974 -0.03802 0.00643
|
||
|
181 182 183 184
|
||
|
V V V V
|
||
|
Eigenvalues -- 8.13572 8.50627 15.55475 17.53978
|
||
|
1 1 C 1S 0.01177 -0.00339 -0.37970 2.79831
|
||
|
2 2S 0.07919 -0.01127 -1.88839 14.87451
|
||
|
3 3S 0.15833 -0.11705 0.38238 -1.88403
|
||
|
4 4S -5.54894 7.61015 8.06764 4.44499
|
||
|
5 5S -1.01526 1.01699 1.77866 -0.34730
|
||
|
6 6PX -0.07701 -0.06135 0.03329 0.01262
|
||
|
7 6PY -0.03715 -0.07772 -0.05317 -0.07457
|
||
|
8 6PZ 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PX 1.17656 1.35029 -0.38660 -0.51537
|
||
|
10 7PY 2.69151 -1.46371 -2.40383 1.65488
|
||
|
11 7PZ 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PX -0.08732 1.23093 -1.74040 -0.57424
|
||
|
13 8PY 2.35304 -0.70591 -2.16369 0.52652
|
||
|
14 8PZ 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PX -0.11758 0.01404 -0.12510 -0.11210
|
||
|
16 9PY 0.28494 -0.15070 -0.48639 -0.02294
|
||
|
17 9PZ 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10D 0 0.26645 -0.08091 -0.11404 0.02862
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.28549 -0.25968 -0.25173 0.07386
|
||
|
22 10D-2 -0.01507 -0.02913 0.04280 0.03912
|
||
|
23 11D 0 0.27296 0.78692 0.35510 0.64254
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 -0.05508 0.79839 1.61415 0.92648
|
||
|
27 11D-2 -1.80132 -1.20369 -0.64176 -0.22923
|
||
|
28 12D 0 0.41821 0.31872 -0.57239 0.47347
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12D-1 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12D+2 0.23115 -0.14068 0.02028 0.31974
|
||
|
32 12D-2 0.36595 -0.88648 0.02322 -0.15674
|
||
|
33 13F 0 0.00000 0.00000 0.00000 0.00000
|
||
|
34 13F+1 -0.02719 0.00952 -0.07346 0.68681
|
||
|
35 13F-1 -0.00963 -0.15691 -0.29497 0.38751
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 -0.31562 -0.16762 0.03936 -0.22848
|
||
|
39 13F-3 0.06838 -0.11628 -0.29106 0.52475
|
||
|
40 14F 0 0.00000 0.00000 0.00000 0.00000
|
||
|
41 14F+1 -0.68011 0.90048 1.08015 -0.52195
|
||
|
42 14F-1 -0.47558 -0.36781 -0.66412 -0.64296
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 -0.15992 -0.35982 -0.43922 0.11502
|
||
|
46 14F-3 0.61364 -0.01342 -0.28577 -0.35627
|
||
|
47 2 O 1S -0.05548 0.18289 1.82161 0.30371
|
||
|
48 2S -0.48847 0.26066 7.14503 1.38958
|
||
|
49 3S -0.35115 -0.32720 -2.65786 -0.25437
|
||
|
50 4S 8.80376 -5.44122 -0.87309 1.67494
|
||
|
51 5S 1.78588 -0.66863 -2.37698 1.60942
|
||
|
52 6PX -0.38285 0.21028 -0.25085 -0.08028
|
||
|
53 6PY 0.06290 -0.11801 -0.03961 0.11500
|
||
|
54 6PZ 0.00000 0.00000 0.00000 0.00000
|
||
|
55 7PX 1.65697 -1.95924 2.48108 0.74227
|
||
|
56 7PY -0.62867 1.16087 0.12283 -0.30348
|
||
|
57 7PZ 0.00000 0.00000 0.00000 0.00000
|
||
|
58 8PX 1.16840 -1.89024 0.95791 1.32015
|
||
|
59 8PY 2.63869 -2.77270 -3.87037 -1.32232
|
||
|
60 8PZ 0.00000 0.00000 0.00000 0.00000
|
||
|
61 9PX 0.01164 0.10917 0.15889 0.17799
|
||
|
62 9PY 0.23880 -0.29229 -0.79446 0.09507
|
||
|
63 9PZ 0.00000 0.00000 0.00000 0.00000
|
||
|
64 10D 0 0.51432 0.25116 -0.24384 -0.08396
|
||
|
65 10D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
66 10D-1 0.00000 0.00000 0.00000 0.00000
|
||
|
67 10D+2 0.45139 -0.99471 0.07461 -0.10631
|
||
|
68 10D-2 0.85441 0.74931 -0.11912 -0.03834
|
||
|
69 11D 0 -1.38898 0.25682 -0.34013 0.13030
|
||
|
70 11D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
71 11D-1 0.00000 0.00000 0.00000 0.00000
|
||
|
72 11D+2 0.05362 0.39767 0.78614 0.98940
|
||
|
73 11D-2 -2.06367 -0.52731 -0.56428 -0.05416
|
||
|
74 12D 0 -0.66287 0.32869 0.62842 0.19587
|
||
|
75 12D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
76 12D-1 0.00000 0.00000 0.00000 0.00000
|
||
|
77 12D+2 -0.11039 0.60669 0.80634 1.21257
|
||
|
78 12D-2 -0.34372 -0.89145 0.01976 0.16990
|
||
|
79 13F 0 0.00000 0.00000 0.00000 0.00000
|
||
|
80 13F+1 -0.41778 0.31460 -0.26568 -0.11076
|
||
|
81 13F-1 0.20424 -0.13740 0.02167 0.06421
|
||
|
82 13F+2 0.00000 0.00000 0.00000 0.00000
|
||
|
83 13F-2 0.00000 0.00000 0.00000 0.00000
|
||
|
84 13F+3 0.20544 -0.34035 0.23631 0.08723
|
||
|
85 13F-3 -0.61715 0.27572 -0.38850 -0.06620
|
||
|
86 14F 0 0.00000 0.00000 0.00000 0.00000
|
||
|
87 14F+1 0.11448 -0.21597 0.14906 0.10778
|
||
|
88 14F-1 -0.35636 0.23856 0.12886 0.17101
|
||
|
89 14F+2 0.00000 0.00000 0.00000 0.00000
|
||
|
90 14F-2 0.00000 0.00000 0.00000 0.00000
|
||
|
91 14F+3 0.52304 0.70938 -0.13484 0.17003
|
||
|
92 14F-3 -0.29587 -0.08192 0.52435 0.68068
|
||
|
93 3 H 1S -0.16875 -0.23738 -0.10051 -0.03477
|
||
|
94 2S 0.13535 -0.50844 -1.81550 -3.79505
|
||
|
95 3S 1.30575 -0.00230 -3.14926 -2.17895
|
||
|
96 4S -0.03338 -0.03655 -0.27017 -0.13976
|
||
|
97 5PX -0.04897 -0.00645 0.03219 -0.34564
|
||
|
98 5PY 0.02488 0.06237 0.01026 0.08025
|
||
|
99 5PZ 0.00000 0.00000 0.00000 0.00000
|
||
|
100 6PX -0.25023 0.62473 0.39771 -2.94080
|
||
|
101 6PY -1.22501 -0.24007 0.53246 0.77501
|
||
|
102 6PZ 0.00000 0.00000 0.00000 0.00000
|
||
|
103 7PX 0.34181 -0.03218 -0.55849 -1.16085
|
||
|
104 7PY -0.12336 -0.52373 0.38284 0.56041
|
||
|
105 7PZ 0.00000 0.00000 0.00000 0.00000
|
||
|
106 8D 0 -0.09702 -0.10546 -0.06121 0.27624
|
||
|
107 8D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
108 8D-1 0.00000 0.00000 0.00000 0.00000
|
||
|
109 8D+2 -0.20873 0.10521 0.18073 -0.45632
|
||
|
110 8D-2 -0.16029 -0.06695 0.05713 0.25741
|
||
|
111 9D 0 -0.17374 -0.02061 0.03298 0.33744
|
||
|
112 9D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
113 9D-1 0.00000 0.00000 0.00000 0.00000
|
||
|
114 9D+2 -0.21176 0.17402 0.30720 -0.63326
|
||
|
115 9D-2 -0.18914 -0.20961 -0.11514 0.50574
|
||
|
116 4 H 1S -0.97534 -0.37653 0.00876 0.07234
|
||
|
117 2S -4.79894 3.60928 -4.62257 -2.59500
|
||
|
118 3S 1.07719 -1.21493 -1.94713 -1.04868
|
||
|
119 4S 0.18260 -0.14731 -0.47705 -0.02040
|
||
|
120 5PX 0.99053 -0.79680 0.84845 0.23708
|
||
|
121 5PY -0.09892 0.16449 -0.30689 -0.19956
|
||
|
122 5PZ 0.00000 0.00000 0.00000 0.00000
|
||
|
123 6PX 1.77426 -1.96669 3.13147 0.87570
|
||
|
124 6PY -0.59721 1.02198 -0.86572 -0.92772
|
||
|
125 6PZ 0.00000 0.00000 0.00000 0.00000
|
||
|
126 7PX -0.08450 0.13245 0.92855 0.28732
|
||
|
127 7PY 0.52452 -0.19666 -0.27617 -0.13628
|
||
|
128 7PZ 0.00000 0.00000 0.00000 0.00000
|
||
|
129 8D 0 0.09882 -0.58287 0.55988 0.14624
|
||
|
130 8D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
131 8D-1 0.00000 0.00000 0.00000 0.00000
|
||
|
132 8D+2 -0.31470 0.57431 -0.76887 -0.09441
|
||
|
133 8D-2 -0.01256 -0.48218 0.57989 0.28124
|
||
|
134 9D 0 0.00272 -0.11669 0.35166 0.01183
|
||
|
135 9D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
136 9D-1 0.00000 0.00000 0.00000 0.00000
|
||
|
137 9D+2 -0.23161 0.20910 -0.56082 -0.03949
|
||
|
138 9D-2 0.12837 -0.14371 0.33822 0.21557
|
||
|
139 5 H 1S 0.14954 0.01760 0.03497 0.03391
|
||
|
140 2S 0.14604 -1.17699 0.13720 -3.14311
|
||
|
141 3S -0.53402 -1.52512 0.60258 -1.62875
|
||
|
142 4S -0.00082 -0.01506 0.18296 0.01918
|
||
|
143 5PX 0.00920 -0.00881 -0.03360 0.13977
|
||
|
144 5PY -0.02803 0.01554 -0.04521 0.11872
|
||
|
145 5PZ 0.03274 0.01518 -0.06203 0.27404
|
||
|
146 6PX 0.33049 -0.11780 -0.61487 1.22508
|
||
|
147 6PY 0.19711 0.76865 0.76068 1.29769
|
||
|
148 6PZ 0.52049 -0.21278 -0.80971 2.18839
|
||
|
149 7PX 0.18727 0.31660 -0.31368 0.57569
|
||
|
150 7PY 0.07063 0.52003 0.05331 0.80186
|
||
|
151 7PZ 0.11141 0.04388 -0.14073 0.62919
|
||
|
152 8D 0 -0.08124 0.09002 0.17460 -0.25246
|
||
|
153 8D+1 -0.11984 0.04054 0.12986 -0.33097
|
||
|
154 8D-1 -0.05069 -0.07004 -0.04240 -0.33285
|
||
|
155 8D+2 -0.01641 0.13715 0.15376 -0.00249
|
||
|
156 8D-2 -0.02869 -0.03872 -0.00579 -0.18934
|
||
|
157 9D 0 -0.05681 0.17384 0.26267 -0.32254
|
||
|
158 9D+1 -0.06499 0.00269 0.15993 -0.44562
|
||
|
159 9D-1 -0.10953 -0.01630 0.08890 -0.51385
|
||
|
160 9D+2 -0.01815 0.16813 0.39343 0.00900
|
||
|
161 9D-2 -0.22146 -0.01906 0.01305 -0.33827
|
||
|
162 6 H 1S 0.14954 0.01760 0.03497 0.03391
|
||
|
163 2S 0.14604 -1.17699 0.13720 -3.14311
|
||
|
164 3S -0.53402 -1.52512 0.60258 -1.62875
|
||
|
165 4S -0.00082 -0.01506 0.18296 0.01918
|
||
|
166 5PX 0.00920 -0.00881 -0.03360 0.13977
|
||
|
167 5PY -0.02803 0.01554 -0.04521 0.11872
|
||
|
168 5PZ -0.03274 -0.01518 0.06203 -0.27404
|
||
|
169 6PX 0.33049 -0.11780 -0.61487 1.22508
|
||
|
170 6PY 0.19711 0.76865 0.76068 1.29769
|
||
|
171 6PZ -0.52049 0.21278 0.80971 -2.18839
|
||
|
172 7PX 0.18727 0.31660 -0.31368 0.57569
|
||
|
173 7PY 0.07063 0.52003 0.05331 0.80186
|
||
|
174 7PZ -0.11141 -0.04388 0.14073 -0.62919
|
||
|
175 8D 0 -0.08124 0.09002 0.17460 -0.25246
|
||
|
176 8D+1 0.11984 -0.04054 -0.12986 0.33097
|
||
|
177 8D-1 0.05069 0.07004 0.04240 0.33285
|
||
|
178 8D+2 -0.01641 0.13715 0.15376 -0.00249
|
||
|
179 8D-2 -0.02869 -0.03872 -0.00579 -0.18934
|
||
|
180 9D 0 -0.05681 0.17384 0.26267 -0.32254
|
||
|
181 9D+1 0.06499 -0.00269 -0.15993 0.44562
|
||
|
182 9D-1 0.10953 0.01630 -0.08890 0.51385
|
||
|
183 9D+2 -0.01815 0.16813 0.39343 0.00900
|
||
|
184 9D-2 -0.22146 -0.01906 0.01305 -0.33827
|
||
|
Alpha Density Matrix:
|
||
|
1 2 3 4 5
|
||
|
1 1 C 1S 0.98972
|
||
|
2 2S -0.08207 0.19391
|
||
|
3 3S 0.02397 0.04209 0.01097
|
||
|
4 4S -0.03812 0.08683 0.01877 0.06199
|
||
|
5 5S -0.00001 -0.00291 -0.00070 0.00095 0.00072
|
||
|
6 6PX 0.00050 -0.00099 -0.00026 -0.00497 -0.00210
|
||
|
7 6PY -0.00524 0.01156 0.00244 0.03289 0.00187
|
||
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PX 0.00011 -0.00151 -0.00042 -0.00660 -0.00279
|
||
|
10 7PY -0.00379 0.01557 0.00345 0.04022 0.00196
|
||
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PX -0.00023 -0.00069 -0.00020 -0.00420 -0.00329
|
||
|
13 8PY -0.00456 0.01777 0.00397 0.02128 0.00032
|
||
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PX 0.00018 -0.00050 -0.00011 -0.00059 -0.00044
|
||
|
16 9PY -0.00014 0.00107 0.00025 0.00087 -0.00015
|
||
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10D 0 -0.00012 0.00036 0.00007 0.00161 -0.00003
|
||
|
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 -0.00020 0.00076 0.00017 0.00339 0.00034
|
||
|
22 10D-2 -0.00003 0.00012 0.00003 -0.00010 -0.00031
|
||
|
23 11D 0 0.00057 0.00022 0.00007 0.00301 -0.00013
|
||
|
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 -0.00033 0.00319 0.00074 0.00715 0.00053
|
||
|
27 11D-2 -0.00035 0.00011 0.00002 -0.00069 -0.00085
|
||
|
28 12D 0 -0.00001 0.00091 0.00022 0.00123 -0.00045
|
||
|
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 -0.00047 0.00273 0.00062 0.00202 0.00019
|
||
|
32 12D-2 -0.00038 0.00133 0.00029 0.00013 -0.00027
|
||
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 13F+1 -0.00015 0.00206 0.00048 0.00099 -0.00006
|
||
|
35 13F-1 -0.00044 0.00208 0.00047 0.00038 -0.00010
|
||
|
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 0.00011 -0.00087 -0.00020 -0.00050 -0.00009
|
||
|
39 13F-3 -0.00025 0.00199 0.00046 0.00030 -0.00008
|
||
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 14F+1 -0.00163 0.00118 0.00021 0.00149 0.00007
|
||
|
42 14F-1 -0.00101 0.00009 -0.00002 -0.00010 -0.00009
|
||
|
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 0.00035 -0.00007 0.00000 -0.00059 -0.00015
|
||
|
46 14F-3 -0.00088 -0.00002 -0.00004 -0.00022 0.00010
|
||
|
47 2 O 1S 0.00218 -0.00344 -0.00099 0.00881 0.00247
|
||
|
48 2S -0.00424 0.00776 0.00153 -0.04178 -0.00580
|
||
|
49 3S -0.00059 0.00089 0.00014 -0.01173 -0.00157
|
||
|
50 4S 0.00900 -0.01032 -0.00202 -0.03336 -0.00768
|
||
|
51 5S 0.00320 -0.00018 0.00013 0.00031 -0.00259
|
||
|
52 6PX -0.00056 0.00180 0.00022 0.00494 0.00654
|
||
|
53 6PY -0.01646 0.04091 0.00901 -0.01131 -0.00232
|
||
|
54 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 7PX -0.00053 0.00259 0.00037 0.00522 0.00789
|
||
|
56 7PY -0.02078 0.05213 0.01148 -0.01497 -0.00296
|
||
|
57 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 8PX 0.00008 0.00274 0.00055 0.00349 0.00427
|
||
|
59 8PY -0.00719 0.02505 0.00565 -0.01290 -0.00120
|
||
|
60 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 9PX -0.00001 0.00014 0.00002 -0.00004 0.00048
|
||
|
62 9PY 0.00053 0.00077 0.00021 -0.00062 -0.00017
|
||
|
63 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 10D 0 0.00031 -0.00084 -0.00018 0.00006 -0.00007
|
||
|
65 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 10D+2 0.00058 -0.00168 -0.00038 0.00020 0.00025
|
||
|
68 10D-2 -0.00025 0.00060 0.00013 -0.00015 -0.00008
|
||
|
69 11D 0 0.00089 -0.00224 -0.00049 0.00075 0.00000
|
||
|
70 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 11D+2 0.00257 -0.00518 -0.00113 0.00115 0.00069
|
||
|
73 11D-2 -0.00053 0.00142 0.00031 -0.00024 0.00001
|
||
|
74 12D 0 -0.00031 -0.00011 -0.00005 0.00049 0.00015
|
||
|
75 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 12D+2 0.00104 -0.00218 -0.00047 0.00096 0.00008
|
||
|
78 12D-2 0.00057 0.00005 0.00003 -0.00030 0.00023
|
||
|
79 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 13F+1 -0.00004 0.00001 0.00000 0.00004 -0.00005
|
||
|
81 13F-1 0.00036 -0.00071 -0.00015 0.00022 0.00006
|
||
|
82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 13F+3 -0.00002 0.00012 0.00003 -0.00010 0.00000
|
||
|
85 13F-3 0.00023 -0.00052 -0.00011 0.00025 0.00002
|
||
|
86 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
87 14F+1 0.00003 0.00004 0.00001 -0.00014 -0.00003
|
||
|
88 14F-1 0.00025 -0.00039 -0.00008 0.00042 0.00005
|
||
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
91 14F+3 0.00053 -0.00081 -0.00017 0.00019 0.00005
|
||
|
92 14F-3 0.00093 -0.00087 -0.00017 0.00042 0.00013
|
||
|
93 3 H 1S -0.01495 0.03798 0.00831 0.02665 0.00174
|
||
|
94 2S -0.01565 0.04253 0.00935 0.03035 0.00229
|
||
|
95 3S -0.00149 0.00026 -0.00002 0.00076 -0.00062
|
||
|
96 4S 0.00019 -0.00039 -0.00008 -0.00060 -0.00036
|
||
|
97 5PX -0.00180 0.00386 0.00083 0.00264 0.00011
|
||
|
98 5PY 0.00045 -0.00095 -0.00021 -0.00025 0.00001
|
||
|
99 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
100 6PX -0.00109 0.00083 0.00015 0.00108 0.00003
|
||
|
101 6PY -0.00030 0.00085 0.00019 0.00126 -0.00008
|
||
|
102 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
103 7PX 0.00072 -0.00363 -0.00083 -0.00248 -0.00038
|
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179 8D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
180 9D 0 0.00001 0.00000 0.00000 0.00000 0.00001
|
||
|
181 9D+1 0.00000 -0.00001 0.00000 0.00000 -0.00001
|
||
|
182 9D-1 0.00000 -0.00001 0.00000 0.00000 0.00000
|
||
|
183 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
184 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
181 182 183 184
|
||
|
181 9D+1 0.00002
|
||
|
182 9D-1 0.00002 0.00003
|
||
|
183 9D+2 0.00000 0.00001 0.00001
|
||
|
184 9D-2 -0.00001 -0.00001 0.00000 0.00001
|
||
|
Beta Density Matrix:
|
||
|
1 2 3 4 5
|
||
|
1 1 C 1S 0.98972
|
||
|
2 2S -0.08207 0.19391
|
||
|
3 3S 0.02397 0.04209 0.01097
|
||
|
4 4S -0.03812 0.08683 0.01877 0.06199
|
||
|
5 5S -0.00001 -0.00291 -0.00070 0.00095 0.00072
|
||
|
6 6PX 0.00050 -0.00099 -0.00026 -0.00497 -0.00210
|
||
|
7 6PY -0.00524 0.01156 0.00244 0.03289 0.00187
|
||
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PX 0.00011 -0.00151 -0.00042 -0.00660 -0.00279
|
||
|
10 7PY -0.00379 0.01557 0.00345 0.04022 0.00196
|
||
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PX -0.00023 -0.00069 -0.00020 -0.00420 -0.00329
|
||
|
13 8PY -0.00456 0.01777 0.00397 0.02128 0.00032
|
||
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PX 0.00018 -0.00050 -0.00011 -0.00059 -0.00044
|
||
|
16 9PY -0.00014 0.00107 0.00025 0.00087 -0.00015
|
||
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10D 0 -0.00012 0.00036 0.00007 0.00161 -0.00003
|
||
|
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 -0.00020 0.00076 0.00017 0.00339 0.00034
|
||
|
22 10D-2 -0.00003 0.00012 0.00003 -0.00010 -0.00031
|
||
|
23 11D 0 0.00057 0.00022 0.00007 0.00301 -0.00013
|
||
|
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 -0.00033 0.00319 0.00074 0.00715 0.00053
|
||
|
27 11D-2 -0.00035 0.00011 0.00002 -0.00069 -0.00085
|
||
|
28 12D 0 -0.00001 0.00091 0.00022 0.00123 -0.00045
|
||
|
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 -0.00047 0.00273 0.00062 0.00202 0.00019
|
||
|
32 12D-2 -0.00038 0.00133 0.00029 0.00013 -0.00027
|
||
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 13F+1 -0.00015 0.00206 0.00048 0.00099 -0.00006
|
||
|
35 13F-1 -0.00044 0.00208 0.00047 0.00038 -0.00010
|
||
|
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 0.00011 -0.00087 -0.00020 -0.00050 -0.00009
|
||
|
39 13F-3 -0.00025 0.00199 0.00046 0.00030 -0.00008
|
||
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 14F+1 -0.00163 0.00118 0.00021 0.00149 0.00007
|
||
|
42 14F-1 -0.00101 0.00009 -0.00002 -0.00010 -0.00009
|
||
|
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 0.00035 -0.00007 0.00000 -0.00059 -0.00015
|
||
|
46 14F-3 -0.00088 -0.00002 -0.00004 -0.00022 0.00010
|
||
|
47 2 O 1S 0.00218 -0.00344 -0.00099 0.00881 0.00247
|
||
|
48 2S -0.00424 0.00776 0.00153 -0.04178 -0.00580
|
||
|
49 3S -0.00059 0.00089 0.00014 -0.01173 -0.00157
|
||
|
50 4S 0.00900 -0.01032 -0.00202 -0.03336 -0.00768
|
||
|
51 5S 0.00320 -0.00018 0.00013 0.00031 -0.00259
|
||
|
52 6PX -0.00056 0.00180 0.00022 0.00494 0.00654
|
||
|
53 6PY -0.01646 0.04091 0.00901 -0.01131 -0.00232
|
||
|
54 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 7PX -0.00053 0.00259 0.00037 0.00522 0.00789
|
||
|
56 7PY -0.02078 0.05213 0.01148 -0.01497 -0.00296
|
||
|
57 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 8PX 0.00008 0.00274 0.00055 0.00349 0.00427
|
||
|
59 8PY -0.00719 0.02505 0.00565 -0.01290 -0.00120
|
||
|
60 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 9PX -0.00001 0.00014 0.00002 -0.00004 0.00048
|
||
|
62 9PY 0.00053 0.00077 0.00021 -0.00062 -0.00017
|
||
|
63 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 10D 0 0.00031 -0.00084 -0.00018 0.00006 -0.00007
|
||
|
65 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 10D+2 0.00058 -0.00168 -0.00038 0.00020 0.00025
|
||
|
68 10D-2 -0.00025 0.00060 0.00013 -0.00015 -0.00008
|
||
|
69 11D 0 0.00089 -0.00224 -0.00049 0.00075 0.00000
|
||
|
70 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 11D+2 0.00257 -0.00518 -0.00113 0.00115 0.00069
|
||
|
73 11D-2 -0.00053 0.00142 0.00031 -0.00024 0.00001
|
||
|
74 12D 0 -0.00031 -0.00011 -0.00005 0.00049 0.00015
|
||
|
75 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 12D+2 0.00104 -0.00218 -0.00047 0.00096 0.00008
|
||
|
78 12D-2 0.00057 0.00005 0.00003 -0.00030 0.00023
|
||
|
79 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 13F+1 -0.00004 0.00001 0.00000 0.00004 -0.00005
|
||
|
81 13F-1 0.00036 -0.00071 -0.00015 0.00022 0.00006
|
||
|
82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 13F+3 -0.00002 0.00012 0.00003 -0.00010 0.00000
|
||
|
85 13F-3 0.00023 -0.00052 -0.00011 0.00025 0.00002
|
||
|
86 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
87 14F+1 0.00003 0.00004 0.00001 -0.00014 -0.00003
|
||
|
88 14F-1 0.00025 -0.00039 -0.00008 0.00042 0.00005
|
||
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
91 14F+3 0.00053 -0.00081 -0.00017 0.00019 0.00005
|
||
|
92 14F-3 0.00093 -0.00087 -0.00017 0.00042 0.00013
|
||
|
93 3 H 1S -0.01495 0.03798 0.00831 0.02665 0.00174
|
||
|
94 2S -0.01565 0.04253 0.00935 0.03035 0.00229
|
||
|
95 3S -0.00149 0.00026 -0.00002 0.00076 -0.00062
|
||
|
96 4S 0.00019 -0.00039 -0.00008 -0.00060 -0.00036
|
||
|
97 5PX -0.00180 0.00386 0.00083 0.00264 0.00011
|
||
|
98 5PY 0.00045 -0.00095 -0.00021 -0.00025 0.00001
|
||
|
99 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
100 6PX -0.00109 0.00083 0.00015 0.00108 0.00003
|
||
|
101 6PY -0.00030 0.00085 0.00019 0.00126 -0.00008
|
||
|
102 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
103 7PX 0.00072 -0.00363 -0.00083 -0.00248 -0.00038
|
||
|
104 7PY -0.00031 0.00209 0.00048 0.00089 -0.00003
|
||
|
105 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
106 8D 0 0.00028 -0.00041 -0.00009 -0.00026 -0.00001
|
||
|
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 -0.00046 0.00057 0.00011 0.00055 0.00003
|
||
|
110 8D-2 0.00023 -0.00035 -0.00007 -0.00002 0.00000
|
||
|
111 9D 0 -0.00042 0.00148 0.00033 0.00045 -0.00006
|
||
|
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 0.00001 -0.00105 -0.00025 -0.00053 -0.00004
|
||
|
115 9D-2 -0.00011 0.00099 0.00023 0.00035 -0.00010
|
||
|
116 4 H 1S 0.00235 -0.00583 -0.00141 -0.00071 0.00346
|
||
|
117 2S 0.00119 -0.00627 -0.00165 0.00551 0.00694
|
||
|
118 3S -0.00175 0.00646 0.00141 0.00632 0.00255
|
||
|
119 4S -0.00017 0.00123 0.00029 0.00049 -0.00008
|
||
|
120 5PX -0.00029 0.00094 0.00022 0.00036 -0.00029
|
||
|
121 5PY -0.00051 0.00094 0.00020 -0.00046 0.00008
|
||
|
122 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
123 6PX -0.00045 0.00169 0.00041 -0.00094 -0.00095
|
||
|
124 6PY -0.00282 0.00430 0.00088 -0.00028 0.00018
|
||
|
125 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
126 7PX -0.00012 -0.00067 -0.00017 -0.00049 -0.00008
|
||
|
127 7PY -0.00137 0.00346 0.00076 0.00024 0.00003
|
||
|
128 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
129 8D 0 -0.00003 0.00014 0.00004 -0.00011 -0.00009
|
||
|
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 0.00037 -0.00079 -0.00017 0.00008 0.00013
|
||
|
133 8D-2 0.00035 -0.00046 -0.00009 0.00006 -0.00006
|
||
|
134 9D 0 0.00025 -0.00044 -0.00009 -0.00018 0.00001
|
||
|
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 0.00065 -0.00133 -0.00029 0.00016 0.00009
|
||
|
138 9D-2 0.00058 -0.00105 -0.00022 0.00019 0.00006
|
||
|
139 5 H 1S -0.01465 0.03731 0.00812 0.02284 -0.00087
|
||
|
140 2S -0.01555 0.04368 0.00957 0.02615 -0.00120
|
||
|
141 3S -0.00064 -0.00144 -0.00038 -0.00177 0.00041
|
||
|
142 4S -0.00004 -0.00024 -0.00006 -0.00008 0.00018
|
||
|
143 5PX 0.00078 -0.00170 -0.00037 -0.00118 -0.00002
|
||
|
144 5PY 0.00064 -0.00133 -0.00028 -0.00044 0.00005
|
||
|
145 5PZ 0.00147 -0.00318 -0.00068 -0.00201 0.00006
|
||
|
146 6PX 0.00059 -0.00077 -0.00016 -0.00085 -0.00012
|
||
|
147 6PY 0.00021 0.00008 0.00003 0.00100 0.00010
|
||
|
148 6PZ 0.00080 -0.00111 -0.00022 -0.00126 -0.00005
|
||
|
149 7PX -0.00024 0.00145 0.00033 0.00151 -0.00014
|
||
|
150 7PY -0.00019 0.00186 0.00043 0.00096 -0.00021
|
||
|
151 7PZ -0.00100 0.00391 0.00087 0.00214 -0.00016
|
||
|
152 8D 0 -0.00025 0.00034 0.00007 0.00035 0.00000
|
||
|
153 8D+1 -0.00033 0.00046 0.00009 0.00039 0.00001
|
||
|
154 8D-1 -0.00031 0.00040 0.00008 0.00011 -0.00002
|
||
|
155 8D+2 0.00001 -0.00004 -0.00001 0.00016 0.00002
|
||
|
156 8D-2 -0.00018 0.00022 0.00004 0.00007 -0.00001
|
||
|
157 9D 0 0.00022 -0.00090 -0.00020 -0.00032 0.00004
|
||
|
158 9D+1 0.00025 -0.00127 -0.00029 -0.00048 0.00004
|
||
|
159 9D-1 0.00019 -0.00116 -0.00027 -0.00038 0.00004
|
||
|
160 9D+2 -0.00015 0.00044 0.00010 0.00013 0.00001
|
||
|
161 9D-2 0.00006 -0.00064 -0.00015 -0.00027 0.00000
|
||
|
162 6 H 1S -0.01465 0.03731 0.00812 0.02284 -0.00087
|
||
|
163 2S -0.01555 0.04368 0.00957 0.02615 -0.00120
|
||
|
164 3S -0.00064 -0.00144 -0.00038 -0.00177 0.00041
|
||
|
165 4S -0.00004 -0.00024 -0.00006 -0.00008 0.00018
|
||
|
166 5PX 0.00078 -0.00170 -0.00037 -0.00118 -0.00002
|
||
|
167 5PY 0.00064 -0.00133 -0.00028 -0.00044 0.00005
|
||
|
168 5PZ -0.00147 0.00318 0.00068 0.00201 -0.00006
|
||
|
169 6PX 0.00059 -0.00077 -0.00016 -0.00085 -0.00012
|
||
|
170 6PY 0.00021 0.00008 0.00003 0.00100 0.00010
|
||
|
171 6PZ -0.00080 0.00111 0.00022 0.00126 0.00005
|
||
|
172 7PX -0.00024 0.00145 0.00033 0.00151 -0.00014
|
||
|
173 7PY -0.00019 0.00186 0.00043 0.00096 -0.00021
|
||
|
174 7PZ 0.00100 -0.00391 -0.00087 -0.00214 0.00016
|
||
|
175 8D 0 -0.00025 0.00034 0.00007 0.00035 0.00000
|
||
|
176 8D+1 0.00033 -0.00046 -0.00009 -0.00039 -0.00001
|
||
|
177 8D-1 0.00031 -0.00040 -0.00008 -0.00011 0.00002
|
||
|
178 8D+2 0.00001 -0.00004 -0.00001 0.00016 0.00002
|
||
|
179 8D-2 -0.00018 0.00022 0.00004 0.00007 -0.00001
|
||
|
180 9D 0 0.00022 -0.00090 -0.00020 -0.00032 0.00004
|
||
|
181 9D+1 -0.00025 0.00127 0.00029 0.00048 -0.00004
|
||
|
182 9D-1 -0.00019 0.00116 0.00027 0.00038 -0.00004
|
||
|
183 9D+2 -0.00015 0.00044 0.00010 0.00013 0.00001
|
||
|
184 9D-2 0.00006 -0.00064 -0.00015 -0.00027 0.00000
|
||
|
6 7 8 9 10
|
||
|
6 6PX 0.05914
|
||
|
7 6PY 0.00046 0.04058
|
||
|
8 6PZ 0.00000 0.00000 0.05750
|
||
|
9 7PX 0.07887 0.00076 0.00000 0.10518
|
||
|
10 7PY 0.00051 0.04938 0.00000 0.00086 0.06029
|
||
|
11 7PZ 0.00000 0.00000 0.07736 0.00000 0.00000
|
||
|
12 8PX 0.06197 0.00390 0.00000 0.08265 0.00542
|
||
|
13 8PY -0.00093 0.02145 0.00000 -0.00117 0.02650
|
||
|
14 8PZ 0.00000 0.00000 0.05833 0.00000 0.00000
|
||
|
15 9PX 0.00437 0.00036 0.00000 0.00583 0.00061
|
||
|
16 9PY 0.00042 0.00093 0.00000 0.00056 0.00124
|
||
|
17 9PZ 0.00000 0.00000 0.00421 0.00000 0.00000
|
||
|
18 10D 0 0.00312 0.00234 0.00000 0.00417 0.00285
|
||
|
19 10D+1 0.00000 0.00000 0.00357 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00307 0.00000 0.00000
|
||
|
21 10D+2 -0.00245 0.00370 0.00000 -0.00325 0.00446
|
||
|
22 10D-2 0.00252 0.00044 0.00000 0.00336 0.00067
|
||
|
23 11D 0 0.00746 0.00506 0.00000 0.00997 0.00621
|
||
|
24 11D+1 0.00000 0.00000 0.00937 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00831 0.00000 0.00000
|
||
|
26 11D+2 -0.00609 0.00716 0.00000 -0.00810 0.00873
|
||
|
27 11D-2 0.00626 0.00059 0.00000 0.00834 0.00109
|
||
|
28 12D 0 0.00275 0.00257 0.00000 0.00368 0.00340
|
||
|
29 12D+1 0.00000 0.00000 0.00520 0.00000 0.00000
|
||
|
30 12D-1 0.00000 0.00000 0.00974 0.00000 0.00000
|
||
|
31 12D+2 -0.00337 0.00069 0.00000 -0.00449 0.00081
|
||
|
32 12D-2 0.00727 -0.00024 0.00000 0.00970 -0.00031
|
||
|
33 13F 0 0.00000 0.00000 -0.00008 0.00000 0.00000
|
||
|
34 13F+1 -0.00010 0.00027 0.00000 -0.00014 0.00036
|
||
|
35 13F-1 0.00034 -0.00051 0.00000 0.00045 -0.00059
|
||
|
36 13F+2 0.00000 0.00000 -0.00006 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00047 0.00000 0.00000
|
||
|
38 13F+3 0.00003 -0.00006 0.00000 0.00004 -0.00003
|
||
|
39 13F-3 -0.00018 -0.00062 0.00000 -0.00024 -0.00073
|
||
|
40 14F 0 0.00000 0.00000 0.00004 0.00000 0.00000
|
||
|
41 14F+1 -0.00035 0.00110 0.00000 -0.00046 0.00133
|
||
|
42 14F-1 0.00128 -0.00007 0.00000 0.00170 -0.00007
|
||
|
43 14F+2 0.00000 0.00000 0.00087 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00136 0.00000 0.00000
|
||
|
45 14F+3 0.00090 -0.00052 0.00000 0.00120 -0.00059
|
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|
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|
157 9D 0 -0.00010 0.00000 -0.00001 0.00000 0.00000
|
||
|
158 9D+1 -0.00005 0.00000 0.00000 -0.00001 0.00000
|
||
|
159 9D-1 0.00005 0.00000 0.00000 -0.00001 0.00000
|
||
|
160 9D+2 -0.00007 0.00000 0.00000 0.00000 0.00000
|
||
|
161 9D-2 -0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
162 6 H 1S -0.00167 0.00027 -0.00012 -0.00007 -0.00004
|
||
|
163 2S -0.00209 0.00033 -0.00017 -0.00009 -0.00005
|
||
|
164 3S 0.00311 -0.00002 0.00009 0.00001 0.00002
|
||
|
165 4S 0.00045 -0.00001 0.00002 0.00001 0.00001
|
||
|
166 5PX 0.00014 -0.00001 0.00000 0.00001 0.00000
|
||
|
167 5PY 0.00003 -0.00001 0.00001 0.00000 0.00000
|
||
|
168 5PZ 0.00001 0.00002 0.00000 0.00000 0.00000
|
||
|
169 6PX 0.00022 0.00001 0.00000 0.00002 -0.00001
|
||
|
170 6PY 0.00009 0.00001 0.00001 0.00000 0.00001
|
||
|
171 6PZ 0.00030 0.00002 0.00002 0.00002 0.00000
|
||
|
172 7PX -0.00049 0.00002 -0.00002 -0.00002 0.00000
|
||
|
173 7PY -0.00046 0.00001 -0.00001 0.00001 0.00000
|
||
|
174 7PZ 0.00082 -0.00003 0.00004 0.00000 0.00002
|
||
|
175 8D 0 0.00003 0.00001 0.00000 0.00000 0.00000
|
||
|
176 8D+1 0.00004 0.00000 0.00000 0.00000 0.00000
|
||
|
177 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
178 8D+2 -0.00002 0.00000 0.00000 0.00000 0.00000
|
||
|
179 8D-2 -0.00002 0.00000 0.00000 0.00000 0.00000
|
||
|
180 9D 0 0.00007 0.00000 0.00000 0.00000 0.00000
|
||
|
181 9D+1 0.00005 0.00000 0.00000 0.00000 0.00000
|
||
|
182 9D-1 0.00010 0.00000 0.00000 0.00000 0.00000
|
||
|
183 9D+2 0.00006 0.00000 0.00000 0.00000 0.00000
|
||
|
184 9D-2 -0.00004 0.00000 0.00000 0.00000 0.00000
|
||
|
156 157 158 159 160
|
||
|
156 8D-2 0.00000
|
||
|
157 9D 0 0.00000 0.00001
|
||
|
158 9D+1 0.00000 0.00001 0.00002
|
||
|
159 9D-1 0.00000 0.00000 0.00002 0.00003
|
||
|
160 9D+2 0.00000 0.00000 0.00000 -0.00001 0.00001
|
||
|
161 9D-2 0.00000 0.00000 0.00001 0.00001 0.00000
|
||
|
162 6 H 1S -0.00017 0.00019 -0.00018 -0.00011 0.00004
|
||
|
163 2S -0.00022 0.00024 -0.00021 -0.00011 0.00003
|
||
|
164 3S 0.00002 -0.00019 0.00011 0.00036 -0.00023
|
||
|
165 4S 0.00001 -0.00003 0.00001 0.00004 -0.00002
|
||
|
166 5PX 0.00001 -0.00001 0.00000 0.00000 0.00000
|
||
|
167 5PY 0.00001 -0.00001 0.00000 0.00000 0.00000
|
||
|
168 5PZ -0.00001 0.00001 -0.00002 -0.00001 0.00000
|
||
|
169 6PX 0.00000 0.00000 -0.00002 -0.00001 -0.00001
|
||
|
170 6PY 0.00000 0.00000 0.00000 0.00001 -0.00001
|
||
|
171 6PZ 0.00001 -0.00002 -0.00002 -0.00001 -0.00001
|
||
|
172 7PX -0.00002 0.00004 0.00000 -0.00001 0.00000
|
||
|
173 7PY 0.00000 0.00002 -0.00004 -0.00008 0.00004
|
||
|
174 7PZ 0.00002 -0.00007 0.00005 0.00010 -0.00006
|
||
|
175 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
176 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
177 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
178 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
179 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
180 9D 0 0.00000 0.00000 0.00000 0.00001 0.00000
|
||
|
181 9D+1 0.00000 0.00000 -0.00001 0.00000 0.00000
|
||
|
182 9D-1 0.00000 -0.00001 0.00000 0.00001 -0.00001
|
||
|
183 9D+2 0.00000 0.00000 0.00000 0.00001 0.00000
|
||
|
184 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
161 162 163 164 165
|
||
|
161 9D-2 0.00001
|
||
|
162 6 H 1S -0.00014 0.03802
|
||
|
163 2S -0.00016 0.04750 0.05954
|
||
|
164 3S 0.00009 -0.01047 -0.01290 0.01226
|
||
|
165 4S 0.00001 -0.00262 -0.00329 0.00190 0.00036
|
||
|
166 5PX 0.00000 -0.00140 -0.00172 0.00034 0.00008
|
||
|
167 5PY 0.00000 -0.00130 -0.00164 0.00018 0.00008
|
||
|
168 5PZ -0.00001 0.00261 0.00325 -0.00055 -0.00015
|
||
|
169 6PX -0.00001 0.00011 0.00020 -0.00015 -0.00004
|
||
|
170 6PY 0.00000 -0.00001 -0.00004 0.00023 0.00005
|
||
|
171 6PZ -0.00001 -0.00015 -0.00022 0.00026 0.00007
|
||
|
172 7PX 0.00000 0.00375 0.00472 -0.00169 -0.00036
|
||
|
173 7PY -0.00002 0.00193 0.00238 -0.00217 -0.00034
|
||
|
174 7PZ 0.00004 -0.00626 -0.00780 0.00390 0.00071
|
||
|
175 8D 0 0.00000 0.00031 0.00039 -0.00007 -0.00002
|
||
|
176 8D+1 0.00000 -0.00042 -0.00052 0.00012 0.00003
|
||
|
177 8D-1 0.00000 -0.00039 -0.00049 0.00004 0.00002
|
||
|
178 8D+2 0.00000 0.00001 0.00001 0.00000 0.00000
|
||
|
179 8D-2 0.00000 0.00021 0.00027 -0.00002 -0.00001
|
||
|
180 9D 0 0.00000 -0.00050 -0.00062 0.00022 0.00004
|
||
|
181 9D+1 0.00000 0.00056 0.00070 0.00004 -0.00001
|
||
|
182 9D-1 0.00000 0.00031 0.00040 0.00035 0.00003
|
||
|
183 9D+2 0.00000 -0.00011 -0.00014 0.00029 0.00004
|
||
|
184 9D-2 0.00000 -0.00023 -0.00029 -0.00010 -0.00001
|
||
|
166 167 168 169 170
|
||
|
166 5PX 0.00007
|
||
|
167 5PY 0.00005 0.00006
|
||
|
168 5PZ -0.00009 -0.00009 0.00019
|
||
|
169 6PX 0.00005 -0.00001 0.00003 0.00015
|
||
|
170 6PY -0.00001 0.00002 0.00001 -0.00003 0.00005
|
||
|
171 6PZ 0.00003 0.00002 0.00002 0.00006 0.00005
|
||
|
172 7PX -0.00016 -0.00010 0.00023 -0.00004 0.00001
|
||
|
173 7PY -0.00006 -0.00002 0.00011 0.00004 -0.00003
|
||
|
174 7PZ 0.00020 0.00019 -0.00039 -0.00011 0.00009
|
||
|
175 8D 0 -0.00001 -0.00001 0.00003 0.00001 0.00001
|
||
|
176 8D+1 0.00002 0.00001 -0.00003 0.00001 -0.00001
|
||
|
177 8D-1 0.00001 0.00002 -0.00003 -0.00001 0.00001
|
||
|
178 8D+2 0.00000 0.00000 0.00000 -0.00001 0.00001
|
||
|
179 8D-2 -0.00001 -0.00001 0.00001 -0.00001 0.00000
|
||
|
180 9D 0 0.00002 0.00002 -0.00003 0.00001 0.00001
|
||
|
181 9D+1 -0.00002 -0.00003 0.00004 0.00001 0.00000
|
||
|
182 9D-1 -0.00001 -0.00002 0.00003 -0.00001 0.00000
|
||
|
183 9D+2 0.00000 0.00000 0.00000 -0.00001 0.00000
|
||
|
184 9D-2 0.00001 0.00001 -0.00002 0.00000 0.00000
|
||
|
171 172 173 174 175
|
||
|
171 6PZ 0.00012
|
||
|
172 7PX -0.00007 0.00053
|
||
|
173 7PY -0.00001 0.00033 0.00044
|
||
|
174 7PZ 0.00007 -0.00070 -0.00067 0.00160
|
||
|
175 8D 0 0.00002 0.00003 0.00002 -0.00005 0.00001
|
||
|
176 8D+1 0.00000 -0.00005 -0.00002 0.00006 0.00000
|
||
|
177 8D-1 0.00000 -0.00003 0.00000 0.00006 0.00000
|
||
|
178 8D+2 0.00000 0.00001 0.00000 0.00001 0.00000
|
||
|
179 8D-2 -0.00001 0.00002 0.00000 -0.00003 0.00000
|
||
|
180 9D 0 0.00002 -0.00006 -0.00004 0.00010 0.00000
|
||
|
181 9D+1 0.00000 0.00003 0.00000 -0.00005 0.00000
|
||
|
182 9D-1 0.00000 0.00000 -0.00006 0.00005 0.00000
|
||
|
183 9D+2 0.00000 -0.00004 -0.00006 0.00007 0.00000
|
||
|
184 9D-2 -0.00001 0.00000 0.00002 0.00001 0.00000
|
||
|
176 177 178 179 180
|
||
|
176 8D+1 0.00001
|
||
|
177 8D-1 0.00000 0.00001
|
||
|
178 8D+2 0.00000 0.00000 0.00000
|
||
|
179 8D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
180 9D 0 0.00001 0.00000 0.00000 0.00000 0.00001
|
||
|
181 9D+1 0.00000 -0.00001 0.00000 0.00000 -0.00001
|
||
|
182 9D-1 0.00000 -0.00001 0.00000 0.00000 0.00000
|
||
|
183 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
184 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
181 182 183 184
|
||
|
181 9D+1 0.00002
|
||
|
182 9D-1 0.00002 0.00003
|
||
|
183 9D+2 0.00000 0.00001 0.00001
|
||
|
184 9D-2 -0.00001 -0.00001 0.00000 0.00001
|
||
|
Full Mulliken population analysis:
|
||
|
1 2 3 4 5
|
||
|
1 1 C 1S 1.97943
|
||
|
2 2S -0.01696 0.38782
|
||
|
3 3S 0.02478 0.06441 0.02193
|
||
|
4 4S -0.01125 0.14499 0.02012 0.12397
|
||
|
5 5S 0.00000 -0.00292 -0.00038 0.00154 0.00144
|
||
|
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 -0.00012 0.00000 0.00067 0.00016
|
||
|
48 2S -0.00005 0.00289 0.00020 -0.02464 -0.00292
|
||
|
49 3S 0.00000 0.00014 0.00000 -0.00357 -0.00040
|
||
|
50 4S 0.00080 -0.00734 -0.00076 -0.03422 -0.00728
|
||
|
51 5S 0.00038 -0.00015 0.00006 0.00042 -0.00405
|
||
|
52 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 6PY 0.00000 0.00508 0.00029 -0.00106 -0.00006
|
||
|
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 -0.00086 0.02717 0.00329 -0.00576 -0.00037
|
||
|
57 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 8PY -0.00166 0.02844 0.00457 -0.01285 -0.00051
|
||
|
60 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 9PY 0.00008 0.00071 0.00012 -0.00074 -0.00016
|
||
|
63 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 10D 0 0.00000 0.00004 0.00000 0.00000 0.00000
|
||
|
65 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 10D+2 0.00000 0.00013 0.00002 0.00000 0.00000
|
||
|
68 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 11D 0 -0.00005 0.00055 0.00012 -0.00007 0.00000
|
||
|
70 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 11D+2 -0.00027 0.00220 0.00047 -0.00017 -0.00001
|
||
|
73 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 12D 0 0.00005 0.00006 0.00002 -0.00013 -0.00001
|
||
|
75 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 12D+2 -0.00028 0.00186 0.00038 -0.00044 -0.00001
|
||
|
78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 13F-1 0.00000 0.00004 0.00001 0.00000 0.00000
|
||
|
82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 13F-3 0.00000 0.00004 0.00001 0.00000 0.00000
|
||
|
86 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
87 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 14F-1 -0.00005 0.00009 0.00003 -0.00002 0.00000
|
||
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
92 14F-3 -0.00022 0.00027 0.00009 -0.00003 0.00000
|
||
|
93 3 H 1S -0.00028 0.01782 0.00167 0.01392 0.00061
|
||
|
94 2S -0.00238 0.04157 0.00557 0.03501 0.00202
|
||
|
95 3S -0.00024 0.00029 -0.00001 0.00118 -0.00096
|
||
|
96 4S 0.00002 -0.00025 -0.00003 -0.00070 -0.00064
|
||
|
97 5PX -0.00008 0.00162 0.00028 0.00052 0.00001
|
||
|
98 5PY -0.00001 0.00012 0.00002 0.00001 0.00000
|
||
|
99 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
100 6PX -0.00033 0.00087 0.00014 0.00071 0.00001
|
||
|
101 6PY 0.00003 -0.00027 -0.00005 -0.00025 0.00000
|
||
|
102 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
103 7PX 0.00015 -0.00388 -0.00060 -0.00271 -0.00022
|
||
|
104 7PY 0.00002 -0.00068 -0.00011 -0.00030 0.00000
|
||
|
105 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
106 8D 0 -0.00003 0.00006 0.00002 0.00001 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 -0.00006 0.00013 0.00005 0.00003 0.00000
|
||
|
110 8D-2 -0.00002 0.00005 0.00002 0.00000 0.00000
|
||
|
111 9D 0 0.00008 -0.00062 -0.00016 -0.00008 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 -0.00064 -0.00017 -0.00014 0.00000
|
||
|
115 9D-2 0.00002 -0.00040 -0.00011 -0.00006 0.00000
|
||
|
116 4 H 1S 0.00000 -0.00021 0.00000 -0.00013 0.00083
|
||
|
117 2S 0.00001 -0.00131 -0.00011 0.00273 0.00430
|
||
|
118 3S -0.00011 0.00343 0.00038 0.00582 0.00296
|
||
|
119 4S -0.00001 0.00064 0.00008 0.00047 -0.00012
|
||
|
120 5PX 0.00000 -0.00003 0.00000 -0.00002 0.00001
|
||
|
121 5PY 0.00000 0.00005 0.00000 -0.00005 0.00000
|
||
|
122 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
123 6PX 0.00000 -0.00030 -0.00003 0.00022 0.00012
|
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|
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148 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
149 7PX 0.00000 -0.00001 0.00002 0.00000 0.00000
|
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|
150 7PY 0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
151 7PZ -0.00001 -0.00001 0.00000 0.00000 0.00000
|
||
|
152 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
153 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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154 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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155 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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156 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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157 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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158 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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159 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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160 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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161 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
162 6 H 1S 0.00001 0.00001 0.00000 -0.00001 -0.00048
|
||
|
163 2S 0.00002 0.00003 -0.00001 -0.00048 -0.00267
|
||
|
164 3S 0.00005 0.00000 0.00000 0.00147 0.00459
|
||
|
165 4S 0.00000 0.00000 0.00000 0.00028 0.00089
|
||
|
166 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
167 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
168 5PZ 0.00000 0.00000 0.00000 0.00000 0.00004
|
||
|
169 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
170 6PY 0.00000 0.00001 0.00001 0.00000 0.00000
|
||
|
171 6PZ 0.00000 0.00000 0.00000 0.00032 0.00122
|
||
|
172 7PX 0.00000 -0.00001 0.00002 0.00000 0.00000
|
||
|
173 7PY 0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
174 7PZ -0.00001 -0.00001 0.00000 0.00085 0.00223
|
||
|
175 8D 0 0.00000 0.00000 0.00000 0.00001 0.00005
|
||
|
176 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
177 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
178 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
179 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
180 9D 0 0.00000 0.00000 0.00000 0.00010 0.00020
|
||
|
181 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
182 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
183 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
184 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
141 142 143 144 145
|
||
|
141 3S 0.02452
|
||
|
142 4S 0.00270 0.00072
|
||
|
143 5PX 0.00000 0.00000 0.00014
|
||
|
144 5PY 0.00000 0.00000 0.00000 0.00012
|
||
|
145 5PZ 0.00000 0.00000 0.00000 0.00000 0.00038
|
||
|
146 6PX 0.00000 0.00000 0.00006 0.00000 0.00000
|
||
|
147 6PY 0.00000 0.00000 0.00000 0.00002 0.00000
|
||
|
148 6PZ 0.00000 0.00000 0.00000 0.00000 0.00003
|
||
|
149 7PX 0.00000 0.00000 -0.00006 0.00000 0.00000
|
||
|
150 7PY 0.00000 0.00000 0.00000 -0.00001 0.00000
|
||
|
151 7PZ 0.00000 0.00000 0.00000 0.00000 -0.00014
|
||
|
152 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
153 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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|
154 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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|
155 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
156 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
157 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
158 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
159 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
160 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
161 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
162 6 H 1S 0.00147 0.00028 0.00000 0.00000 0.00000
|
||
|
163 2S 0.00459 0.00089 0.00000 0.00000 0.00004
|
||
|
164 3S -0.01197 -0.00160 0.00000 0.00000 0.00002
|
||
|
165 4S -0.00160 -0.00034 0.00000 0.00000 0.00000
|
||
|
166 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
167 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
168 5PZ 0.00002 0.00000 0.00000 0.00000 0.00000
|
||
|
169 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
170 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
171 6PZ -0.00024 -0.00001 0.00000 0.00000 0.00003
|
||
|
172 7PX 0.00000 0.00000 0.00001 0.00000 0.00000
|
||
|
173 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
174 7PZ -0.00376 -0.00022 0.00000 0.00000 0.00000
|
||
|
175 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
176 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
177 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
178 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
179 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
180 9D 0 -0.00008 0.00000 0.00000 0.00000 0.00000
|
||
|
181 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
182 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
183 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
184 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
146 147 148 149 150
|
||
|
146 6PX 0.00029
|
||
|
147 6PY 0.00000 0.00011
|
||
|
148 6PZ 0.00000 0.00000 0.00023
|
||
|
149 7PX -0.00005 0.00000 0.00000 0.00106
|
||
|
150 7PY 0.00000 -0.00004 0.00000 0.00000 0.00089
|
||
|
151 7PZ 0.00000 0.00000 0.00008 0.00000 0.00000
|
||
|
152 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
153 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
154 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
155 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
156 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
157 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
158 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
159 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
160 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
161 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
162 6 H 1S 0.00000 0.00000 0.00032 0.00000 0.00000
|
||
|
163 2S 0.00000 0.00000 0.00122 0.00000 0.00000
|
||
|
164 3S 0.00000 0.00000 -0.00024 0.00000 0.00000
|
||
|
165 4S 0.00000 0.00000 -0.00001 0.00000 0.00000
|
||
|
166 5PX 0.00000 0.00000 0.00000 0.00001 0.00000
|
||
|
167 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
168 5PZ 0.00000 0.00000 0.00003 0.00000 0.00000
|
||
|
169 6PX 0.00003 0.00000 0.00000 0.00003 0.00000
|
||
|
170 6PY 0.00000 0.00001 0.00000 0.00000 0.00002
|
||
|
171 6PZ 0.00000 0.00000 0.00001 0.00000 0.00000
|
||
|
172 7PX 0.00003 0.00000 0.00000 -0.00020 0.00000
|
||
|
173 7PY 0.00000 0.00002 0.00000 0.00000 -0.00026
|
||
|
174 7PZ 0.00000 0.00000 -0.00012 0.00000 0.00000
|
||
|
175 8D 0 0.00000 0.00000 0.00001 0.00000 0.00000
|
||
|
176 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
177 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
178 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
179 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
180 9D 0 0.00000 0.00000 -0.00001 0.00000 0.00000
|
||
|
181 9D+1 0.00002 0.00000 0.00000 0.00000 0.00000
|
||
|
182 9D-1 0.00000 -0.00001 0.00000 0.00000 0.00005
|
||
|
183 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
184 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
151 152 153 154 155
|
||
|
151 7PZ 0.00320
|
||
|
152 8D 0 0.00000 0.00001
|
||
|
153 8D+1 0.00000 0.00000 0.00001
|
||
|
154 8D-1 0.00000 0.00000 0.00000 0.00001
|
||
|
155 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
156 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
157 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
158 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
159 9D-1 0.00000 0.00000 0.00000 -0.00001 0.00000
|
||
|
160 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
161 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
162 6 H 1S 0.00085 0.00001 0.00000 0.00000 0.00000
|
||
|
163 2S 0.00223 0.00005 0.00000 0.00000 0.00000
|
||
|
164 3S -0.00376 0.00000 0.00000 0.00000 0.00000
|
||
|
165 4S -0.00022 0.00000 0.00000 0.00000 0.00000
|
||
|
166 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
167 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
168 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
169 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
170 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
171 6PZ -0.00012 0.00001 0.00000 0.00000 0.00000
|
||
|
172 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
173 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
174 7PZ -0.00015 0.00000 0.00000 0.00000 0.00000
|
||
|
175 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
176 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
177 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
178 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
179 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
180 9D 0 0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
181 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
182 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
183 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
184 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
156 157 158 159 160
|
||
|
156 8D-2 0.00000
|
||
|
157 9D 0 0.00000 0.00002
|
||
|
158 9D+1 0.00000 0.00000 0.00003
|
||
|
159 9D-1 0.00000 0.00000 0.00000 0.00005
|
||
|
160 9D+2 0.00000 0.00000 0.00000 0.00000 0.00002
|
||
|
161 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
162 6 H 1S 0.00000 0.00010 0.00000 0.00000 0.00000
|
||
|
163 2S 0.00000 0.00020 0.00000 0.00000 0.00000
|
||
|
164 3S 0.00000 -0.00008 0.00000 0.00000 0.00000
|
||
|
165 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
166 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
167 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
168 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
169 6PX 0.00000 0.00000 0.00002 0.00000 0.00000
|
||
|
170 6PY 0.00000 0.00000 0.00000 -0.00001 0.00000
|
||
|
171 6PZ 0.00000 -0.00001 0.00000 0.00000 0.00000
|
||
|
172 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
173 7PY 0.00000 0.00000 0.00000 0.00005 0.00000
|
||
|
174 7PZ 0.00000 0.00001 0.00000 0.00000 0.00000
|
||
|
175 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
176 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
177 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
178 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
179 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
180 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
181 9D+1 0.00000 0.00000 0.00001 0.00000 0.00000
|
||
|
182 9D-1 0.00000 0.00000 0.00000 -0.00001 0.00000
|
||
|
183 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
184 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
161 162 163 164 165
|
||
|
161 9D-2 0.00001
|
||
|
162 6 H 1S 0.00000 0.07603
|
||
|
163 2S 0.00000 0.06710 0.11908
|
||
|
164 3S 0.00000 -0.00782 -0.02035 0.02452
|
||
|
165 4S 0.00000 -0.00075 -0.00245 0.00270 0.00072
|
||
|
166 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
167 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
168 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
169 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
170 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
171 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
172 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
173 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
174 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
175 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
176 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
177 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
178 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
179 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
180 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
181 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
182 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
183 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
184 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
166 167 168 169 170
|
||
|
166 5PX 0.00014
|
||
|
167 5PY 0.00000 0.00012
|
||
|
168 5PZ 0.00000 0.00000 0.00038
|
||
|
169 6PX 0.00006 0.00000 0.00000 0.00029
|
||
|
170 6PY 0.00000 0.00002 0.00000 0.00000 0.00011
|
||
|
171 6PZ 0.00000 0.00000 0.00003 0.00000 0.00000
|
||
|
172 7PX -0.00006 0.00000 0.00000 -0.00005 0.00000
|
||
|
173 7PY 0.00000 -0.00001 0.00000 0.00000 -0.00004
|
||
|
174 7PZ 0.00000 0.00000 -0.00014 0.00000 0.00000
|
||
|
175 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
176 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
177 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
178 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
179 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
180 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
181 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
182 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
183 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
184 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
171 172 173 174 175
|
||
|
171 6PZ 0.00023
|
||
|
172 7PX 0.00000 0.00106
|
||
|
173 7PY 0.00000 0.00000 0.00089
|
||
|
174 7PZ 0.00008 0.00000 0.00000 0.00320
|
||
|
175 8D 0 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
176 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
177 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
178 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
179 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
180 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
181 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
182 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
183 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
184 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
176 177 178 179 180
|
||
|
176 8D+1 0.00001
|
||
|
177 8D-1 0.00000 0.00001
|
||
|
178 8D+2 0.00000 0.00000 0.00000
|
||
|
179 8D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
180 9D 0 0.00000 0.00000 0.00000 0.00000 0.00002
|
||
|
181 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
182 9D-1 0.00000 -0.00001 0.00000 0.00000 0.00000
|
||
|
183 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
184 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
181 182 183 184
|
||
|
181 9D+1 0.00003
|
||
|
182 9D-1 0.00000 0.00005
|
||
|
183 9D+2 0.00000 0.00000 0.00002
|
||
|
184 9D-2 0.00000 0.00000 0.00000 0.00001
|
||
|
Gross orbital populations:
|
||
|
Total Alpha Beta Spin
|
||
|
1 1 C 1S 1.96465 0.98233 0.98233 0.00000
|
||
|
2 2S 0.81200 0.40600 0.40600 0.00000
|
||
|
3 3S 0.16003 0.08002 0.08002 0.00000
|
||
|
4 4S 0.32689 0.16345 0.16345 0.00000
|
||
|
5 5S -0.00741 -0.00370 -0.00370 0.00000
|
||
|
6 6PX 0.28941 0.14470 0.14470 0.00000
|
||
|
7 6PY 0.21180 0.10590 0.10590 0.00000
|
||
|
8 6PZ 0.28232 0.14116 0.14116 0.00000
|
||
|
9 7PX 0.58183 0.29092 0.29092 0.00000
|
||
|
10 7PY 0.38834 0.19417 0.19417 0.00000
|
||
|
11 7PZ 0.57620 0.28810 0.28810 0.00000
|
||
|
12 8PX 0.35782 0.17891 0.17891 0.00000
|
||
|
13 8PY 0.09832 0.04916 0.04916 0.00000
|
||
|
14 8PZ 0.31108 0.15554 0.15554 0.00000
|
||
|
15 9PX 0.00801 0.00400 0.00400 0.00000
|
||
|
16 9PY 0.00118 0.00059 0.00059 0.00000
|
||
|
17 9PZ 0.00650 0.00325 0.00325 0.00000
|
||
|
18 10D 0 0.00503 0.00252 0.00252 0.00000
|
||
|
19 10D+1 0.00348 0.00174 0.00174 0.00000
|
||
|
20 10D-1 0.00704 0.00352 0.00352 0.00000
|
||
|
21 10D+2 0.00819 0.00410 0.00410 0.00000
|
||
|
22 10D-2 0.00444 0.00222 0.00222 0.00000
|
||
|
23 11D 0 0.02014 0.01007 0.01007 0.00000
|
||
|
24 11D+1 0.01862 0.00931 0.00931 0.00000
|
||
|
25 11D-1 0.05085 0.02542 0.02542 0.00000
|
||
|
26 11D+2 0.02743 0.01371 0.01371 0.00000
|
||
|
27 11D-2 0.03495 0.01748 0.01748 0.00000
|
||
|
28 12D 0 0.00222 0.00111 0.00111 0.00000
|
||
|
29 12D+1 0.00899 0.00450 0.00450 0.00000
|
||
|
30 12D-1 0.02056 0.01028 0.01028 0.00000
|
||
|
31 12D+2 0.00537 0.00269 0.00269 0.00000
|
||
|
32 12D-2 0.00992 0.00496 0.00496 0.00000
|
||
|
33 13F 0 0.00104 0.00052 0.00052 0.00000
|
||
|
34 13F+1 0.00098 0.00049 0.00049 0.00000
|
||
|
35 13F-1 0.00141 0.00071 0.00071 0.00000
|
||
|
36 13F+2 0.00164 0.00082 0.00082 0.00000
|
||
|
37 13F-2 0.00034 0.00017 0.00017 0.00000
|
||
|
38 13F+3 0.00169 0.00084 0.00084 0.00000
|
||
|
39 13F-3 0.00173 0.00087 0.00087 0.00000
|
||
|
40 14F 0 0.00215 0.00107 0.00107 0.00000
|
||
|
41 14F+1 0.00117 0.00058 0.00058 0.00000
|
||
|
42 14F-1 0.00029 0.00014 0.00014 0.00000
|
||
|
43 14F+2 0.00190 0.00095 0.00095 0.00000
|
||
|
44 14F-2 0.00158 0.00079 0.00079 0.00000
|
||
|
45 14F+3 0.00390 0.00195 0.00195 0.00000
|
||
|
46 14F-3 -0.00023 -0.00012 -0.00012 0.00000
|
||
|
47 2 O 1S 1.96211 0.98105 0.98105 0.00000
|
||
|
48 2S 0.98471 0.49236 0.49236 0.00000
|
||
|
49 3S 0.22837 0.11418 0.11418 0.00000
|
||
|
50 4S 0.63154 0.31577 0.31577 0.00000
|
||
|
51 5S 0.06547 0.03273 0.03273 0.00000
|
||
|
52 6PX 0.39210 0.19605 0.19605 0.00000
|
||
|
53 6PY 0.35294 0.17647 0.17647 0.00000
|
||
|
54 6PZ 0.50877 0.25439 0.25439 0.00000
|
||
|
55 7PX 0.67368 0.33684 0.33684 0.00000
|
||
|
56 7PY 0.64803 0.32401 0.32401 0.00000
|
||
|
57 7PZ 0.84529 0.42265 0.42265 0.00000
|
||
|
58 8PX 0.28343 0.14171 0.14171 0.00000
|
||
|
59 8PY 0.32791 0.16396 0.16396 0.00000
|
||
|
60 8PZ 0.52568 0.26284 0.26284 0.00000
|
||
|
61 9PX 0.01108 0.00554 0.00554 0.00000
|
||
|
62 9PY 0.00359 0.00179 0.00179 0.00000
|
||
|
63 9PZ 0.02473 0.01236 0.01236 0.00000
|
||
|
64 10D 0 0.00056 0.00028 0.00028 0.00000
|
||
|
65 10D+1 0.00015 0.00007 0.00007 0.00000
|
||
|
66 10D-1 0.00021 0.00010 0.00010 0.00000
|
||
|
67 10D+2 0.00170 0.00085 0.00085 0.00000
|
||
|
68 10D-2 0.00047 0.00024 0.00024 0.00000
|
||
|
69 11D 0 0.00360 0.00180 0.00180 0.00000
|
||
|
70 11D+1 0.00071 0.00035 0.00035 0.00000
|
||
|
71 11D-1 0.00324 0.00162 0.00162 0.00000
|
||
|
72 11D+2 0.01409 0.00705 0.00705 0.00000
|
||
|
73 11D-2 0.00452 0.00226 0.00226 0.00000
|
||
|
74 12D 0 -0.00152 -0.00076 -0.00076 0.00000
|
||
|
75 12D+1 0.00016 0.00008 0.00008 0.00000
|
||
|
76 12D-1 0.00077 0.00038 0.00038 0.00000
|
||
|
77 12D+2 0.00079 0.00040 0.00040 0.00000
|
||
|
78 12D-2 0.00016 0.00008 0.00008 0.00000
|
||
|
79 13F 0 0.00015 0.00007 0.00007 0.00000
|
||
|
80 13F+1 0.00022 0.00011 0.00011 0.00000
|
||
|
81 13F-1 0.00032 0.00016 0.00016 0.00000
|
||
|
82 13F+2 0.00009 0.00005 0.00005 0.00000
|
||
|
83 13F-2 0.00002 0.00001 0.00001 0.00000
|
||
|
84 13F+3 0.00015 0.00008 0.00008 0.00000
|
||
|
85 13F-3 0.00034 0.00017 0.00017 0.00000
|
||
|
86 14F 0 0.00016 0.00008 0.00008 0.00000
|
||
|
87 14F+1 0.00011 0.00006 0.00006 0.00000
|
||
|
88 14F-1 0.00034 0.00017 0.00017 0.00000
|
||
|
89 14F+2 0.00015 0.00007 0.00007 0.00000
|
||
|
90 14F-2 0.00003 0.00001 0.00001 0.00000
|
||
|
91 14F+3 0.00050 0.00025 0.00025 0.00000
|
||
|
92 14F-3 -0.00008 -0.00004 -0.00004 0.00000
|
||
|
93 3 H 1S 0.27051 0.13525 0.13525 0.00000
|
||
|
94 2S 0.41508 0.20754 0.20754 0.00000
|
||
|
95 3S -0.03326 -0.01663 -0.01663 0.00000
|
||
|
96 4S -0.00266 -0.00133 -0.00133 0.00000
|
||
|
97 5PX 0.00663 0.00332 0.00332 0.00000
|
||
|
98 5PY 0.00114 0.00057 0.00057 0.00000
|
||
|
99 5PZ 0.00102 0.00051 0.00051 0.00000
|
||
|
100 6PX 0.00197 0.00098 0.00098 0.00000
|
||
|
101 6PY 0.00226 0.00113 0.00113 0.00000
|
||
|
102 6PZ 0.00748 0.00374 0.00374 0.00000
|
||
|
103 7PX 0.01459 0.00729 0.00729 0.00000
|
||
|
104 7PY -0.00049 -0.00025 -0.00025 0.00000
|
||
|
105 7PZ -0.00543 -0.00272 -0.00272 0.00000
|
||
|
106 8D 0 0.00019 0.00010 0.00010 0.00000
|
||
|
107 8D+1 0.00059 0.00029 0.00029 0.00000
|
||
|
108 8D-1 0.00003 0.00002 0.00002 0.00000
|
||
|
109 8D+2 0.00060 0.00030 0.00030 0.00000
|
||
|
110 8D-2 0.00058 0.00029 0.00029 0.00000
|
||
|
111 9D 0 -0.00132 -0.00066 -0.00066 0.00000
|
||
|
112 9D+1 0.00132 0.00066 0.00066 0.00000
|
||
|
113 9D-1 0.00025 0.00012 0.00012 0.00000
|
||
|
114 9D+2 -0.00107 -0.00054 -0.00054 0.00000
|
||
|
115 9D-2 -0.00099 -0.00049 -0.00049 0.00000
|
||
|
116 4 H 1S 0.25255 0.12628 0.12628 0.00000
|
||
|
117 2S 0.42303 0.21151 0.21151 0.00000
|
||
|
118 3S 0.00900 0.00450 0.00450 0.00000
|
||
|
119 4S -0.00204 -0.00102 -0.00102 0.00000
|
||
|
120 5PX 0.01207 0.00604 0.00604 0.00000
|
||
|
121 5PY 0.00416 0.00208 0.00208 0.00000
|
||
|
122 5PZ 0.00453 0.00226 0.00226 0.00000
|
||
|
123 6PX 0.00479 0.00239 0.00239 0.00000
|
||
|
124 6PY 0.02500 0.01250 0.01250 0.00000
|
||
|
125 6PZ 0.02727 0.01363 0.01363 0.00000
|
||
|
126 7PX -0.00864 -0.00432 -0.00432 0.00000
|
||
|
127 7PY 0.01300 0.00650 0.00650 0.00000
|
||
|
128 7PZ 0.01590 0.00795 0.00795 0.00000
|
||
|
129 8D 0 0.00052 0.00026 0.00026 0.00000
|
||
|
130 8D+1 0.00258 0.00129 0.00129 0.00000
|
||
|
131 8D-1 0.00028 0.00014 0.00014 0.00000
|
||
|
132 8D+2 0.00203 0.00101 0.00101 0.00000
|
||
|
133 8D-2 0.00201 0.00101 0.00101 0.00000
|
||
|
134 9D 0 0.00023 0.00012 0.00012 0.00000
|
||
|
135 9D+1 0.00619 0.00310 0.00310 0.00000
|
||
|
136 9D-1 0.00098 0.00049 0.00049 0.00000
|
||
|
137 9D+2 0.00314 0.00157 0.00157 0.00000
|
||
|
138 9D-2 0.00541 0.00270 0.00270 0.00000
|
||
|
139 5 H 1S 0.27011 0.13505 0.13505 0.00000
|
||
|
140 2S 0.42725 0.21362 0.21362 0.00000
|
||
|
141 3S -0.03046 -0.01523 -0.01523 0.00000
|
||
|
142 4S -0.00123 -0.00062 -0.00062 0.00000
|
||
|
143 5PX 0.00207 0.00104 0.00104 0.00000
|
||
|
144 5PY 0.00162 0.00081 0.00081 0.00000
|
||
|
145 5PZ 0.00486 0.00243 0.00243 0.00000
|
||
|
146 6PX 0.00762 0.00381 0.00381 0.00000
|
||
|
147 6PY 0.00274 0.00137 0.00137 0.00000
|
||
|
148 6PZ 0.00515 0.00258 0.00258 0.00000
|
||
|
149 7PX -0.00305 -0.00153 -0.00153 0.00000
|
||
|
150 7PY 0.00592 0.00296 0.00296 0.00000
|
||
|
151 7PZ 0.00622 0.00311 0.00311 0.00000
|
||
|
152 8D 0 0.00063 0.00032 0.00032 0.00000
|
||
|
153 8D+1 0.00049 0.00024 0.00024 0.00000
|
||
|
154 8D-1 0.00046 0.00023 0.00023 0.00000
|
||
|
155 8D+2 0.00026 0.00013 0.00013 0.00000
|
||
|
156 8D-2 0.00019 0.00009 0.00009 0.00000
|
||
|
157 9D 0 0.00071 0.00035 0.00035 0.00000
|
||
|
158 9D+1 -0.00008 -0.00004 -0.00004 0.00000
|
||
|
159 9D-1 -0.00102 -0.00051 -0.00051 0.00000
|
||
|
160 9D+2 -0.00054 -0.00027 -0.00027 0.00000
|
||
|
161 9D-2 -0.00005 -0.00003 -0.00003 0.00000
|
||
|
162 6 H 1S 0.27011 0.13505 0.13505 0.00000
|
||
|
163 2S 0.42725 0.21362 0.21362 0.00000
|
||
|
164 3S -0.03046 -0.01523 -0.01523 0.00000
|
||
|
165 4S -0.00123 -0.00062 -0.00062 0.00000
|
||
|
166 5PX 0.00207 0.00104 0.00104 0.00000
|
||
|
167 5PY 0.00162 0.00081 0.00081 0.00000
|
||
|
168 5PZ 0.00486 0.00243 0.00243 0.00000
|
||
|
169 6PX 0.00762 0.00381 0.00381 0.00000
|
||
|
170 6PY 0.00274 0.00137 0.00137 0.00000
|
||
|
171 6PZ 0.00515 0.00258 0.00258 0.00000
|
||
|
172 7PX -0.00305 -0.00153 -0.00153 0.00000
|
||
|
173 7PY 0.00592 0.00296 0.00296 0.00000
|
||
|
174 7PZ 0.00622 0.00311 0.00311 0.00000
|
||
|
175 8D 0 0.00063 0.00032 0.00032 0.00000
|
||
|
176 8D+1 0.00049 0.00024 0.00024 0.00000
|
||
|
177 8D-1 0.00046 0.00023 0.00023 0.00000
|
||
|
178 8D+2 0.00026 0.00013 0.00013 0.00000
|
||
|
179 8D-2 0.00019 0.00009 0.00009 0.00000
|
||
|
180 9D 0 0.00071 0.00035 0.00035 0.00000
|
||
|
181 9D+1 -0.00008 -0.00004 -0.00004 0.00000
|
||
|
182 9D-1 -0.00102 -0.00051 -0.00051 0.00000
|
||
|
183 9D+2 -0.00054 -0.00027 -0.00027 0.00000
|
||
|
184 9D-2 -0.00005 -0.00003 -0.00003 0.00000
|
||
|
Condensed to atoms (all electrons):
|
||
|
1 2 3 4 5 6
|
||
|
1 C 5.377852 0.067400 0.396174 0.017271 0.378547 0.378547
|
||
|
2 O 0.067400 8.247757 -0.014187 0.192518 0.004024 0.004024
|
||
|
3 H 0.396174 -0.014187 0.280098 -0.004314 0.010612 0.010612
|
||
|
4 H 0.017271 0.192518 -0.004314 0.584993 0.006759 0.006759
|
||
|
5 H 0.378547 0.004024 0.010612 0.006759 0.303589 -0.003684
|
||
|
6 H 0.378547 0.004024 0.010612 0.006759 -0.003684 0.303589
|
||
|
Atomic-Atomic Spin Densities.
|
||
|
1 2 3 4 5 6
|
||
|
1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
||
|
2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
||
|
3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
||
|
4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
||
|
5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
||
|
6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
||
|
Mulliken charges and spin densities:
|
||
|
1 2
|
||
|
1 C -0.615790 0.000000
|
||
|
2 O -0.501536 0.000000
|
||
|
3 H 0.321004 0.000000
|
||
|
4 H 0.196014 0.000000
|
||
|
5 H 0.300154 0.000000
|
||
|
6 H 0.300154 0.000000
|
||
|
Sum of Mulliken charges = 0.00000 0.00000
|
||
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
||
|
1 2
|
||
|
1 C 0.305522 0.000000
|
||
|
2 O -0.305522 0.000000
|
||
|
Electronic spatial extent (au): <R**2>= 84.4423
|
||
|
Charge= 0.0000 electrons
|
||
|
Dipole moment (field-independent basis, Debye):
|
||
|
X= 1.4457 Y= 1.0508 Z= 0.0000 Tot= 1.7872
|
||
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
||
|
XX= -11.6813 YY= -13.4757 ZZ= -13.7501
|
||
|
XY= -2.1371 XZ= 0.0000 YZ= 0.0000
|
||
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
||
|
XX= 1.2877 YY= -0.5066 ZZ= -0.7811
|
||
|
XY= -2.1371 XZ= 0.0000 YZ= 0.0000
|
||
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
||
|
XXX= 1.2241 YYY= -3.5755 ZZZ= 0.0000 XYY= 2.4024
|
||
|
XXY= -2.2705 XXZ= 0.0000 XZZ= 0.6947 YZZ= -0.1975
|
||
|
YYZ= 0.0000 XYZ= 0.0000
|
||
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
||
|
XXXX= -19.0386 YYYY= -63.3734 ZZZZ= -19.8596 XXXY= -1.3931
|
||
|
XXXZ= 0.0000 YYYX= -1.4483 YYYZ= 0.0000 ZZZX= 0.0000
|
||
|
ZZZY= 0.0000 XXYY= -12.4960 XXZZ= -6.9318 YYZZ= -14.3776
|
||
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.9704
|
||
|
N-N= 4.031191798138D+01 E-N=-3.517447308832D+02 KE= 1.148942035817D+02
|
||
|
Symmetry A' KE= 1.083643735134D+02
|
||
|
Symmetry A" KE= 6.529830068302D+00
|
||
|
Orbital energies and kinetic energies (alpha):
|
||
|
1 2
|
||
|
1 O -20.560867 29.189550
|
||
|
2 O -11.273338 16.024518
|
||
|
3 O -1.360268 2.543204
|
||
|
4 O -0.923733 1.501822
|
||
|
5 O -0.692508 1.623362
|
||
|
6 O -0.618952 1.311039
|
||
|
7 O -0.594296 1.661597
|
||
|
8 O -0.503311 1.638134
|
||
|
9 O -0.451145 1.953876
|
||
|
10 V 0.028475 0.068792
|
||
|
11 V 0.042913 0.071470
|
||
|
12 V 0.046763 0.060598
|
||
|
13 V 0.053050 0.068100
|
||
|
14 V 0.099201 0.134696
|
||
|
15 V 0.116472 0.172760
|
||
|
16 V 0.129062 0.156873
|
||
|
17 V 0.139971 0.275231
|
||
|
18 V 0.165395 0.246203
|
||
|
19 V 0.172831 0.315937
|
||
|
20 V 0.182754 0.242648
|
||
|
21 V 0.211104 0.370521
|
||
|
22 V 0.215602 0.353817
|
||
|
23 V 0.268532 0.387143
|
||
|
24 V 0.268798 0.506982
|
||
|
25 V 0.292770 0.341962
|
||
|
26 V 0.300320 0.350431
|
||
|
27 V 0.320798 0.354105
|
||
|
28 V 0.321733 0.461219
|
||
|
29 V 0.332877 0.428373
|
||
|
30 V 0.343344 0.428615
|
||
|
31 V 0.351481 0.363012
|
||
|
32 V 0.368992 0.579098
|
||
|
33 V 0.391398 0.583662
|
||
|
34 V 0.408634 0.494714
|
||
|
35 V 0.432602 0.703600
|
||
|
36 V 0.436917 0.541004
|
||
|
37 V 0.445213 0.795092
|
||
|
38 V 0.454734 1.000692
|
||
|
39 V 0.460864 0.545842
|
||
|
40 V 0.479546 0.718304
|
||
|
41 V 0.507436 1.355052
|
||
|
42 V 0.513825 0.717748
|
||
|
43 V 0.526328 0.987940
|
||
|
44 V 0.664778 0.982739
|
||
|
45 V 0.666961 0.971326
|
||
|
46 V 0.680720 1.044097
|
||
|
47 V 0.752733 1.240753
|
||
|
48 V 0.769994 0.909417
|
||
|
49 V 0.780357 1.165093
|
||
|
50 V 0.791278 1.270707
|
||
|
51 V 0.805682 1.110103
|
||
|
52 V 0.849391 1.387995
|
||
|
53 V 0.856251 1.131268
|
||
|
54 V 0.886693 0.962792
|
||
|
55 V 0.900178 1.471175
|
||
|
56 V 0.931983 1.050527
|
||
|
57 V 0.934553 1.042623
|
||
|
58 V 0.937324 1.115252
|
||
|
59 V 0.949803 1.250832
|
||
|
60 V 0.974232 1.324705
|
||
|
61 V 0.977824 1.174739
|
||
|
62 V 0.983022 1.133170
|
||
|
63 V 1.016491 1.322381
|
||
|
64 V 1.043341 1.316849
|
||
|
65 V 1.070839 1.331999
|
||
|
66 V 1.072724 1.579178
|
||
|
67 V 1.094043 1.339215
|
||
|
68 V 1.110044 1.328456
|
||
|
69 V 1.122845 1.171301
|
||
|
70 V 1.137319 1.443734
|
||
|
71 V 1.144612 1.440139
|
||
|
72 V 1.177148 1.250776
|
||
|
73 V 1.199019 1.350372
|
||
|
74 V 1.201210 1.320741
|
||
|
75 V 1.251639 1.336642
|
||
|
76 V 1.295702 1.398010
|
||
|
77 V 1.315462 1.459847
|
||
|
78 V 1.371201 1.673325
|
||
|
79 V 1.408725 1.728141
|
||
|
80 V 1.436355 1.832105
|
||
|
81 V 1.530684 1.837630
|
||
|
82 V 1.554033 1.771920
|
||
|
83 V 1.558040 1.855601
|
||
|
84 V 1.594467 1.924996
|
||
|
85 V 1.599815 2.078066
|
||
|
86 V 1.611324 2.140574
|
||
|
87 V 1.649445 1.982753
|
||
|
88 V 1.656648 1.894093
|
||
|
89 V 1.671140 2.049184
|
||
|
90 V 1.700926 2.111238
|
||
|
91 V 1.733134 2.382753
|
||
|
92 V 1.753095 2.021934
|
||
|
93 V 1.883904 2.397086
|
||
|
94 V 1.930229 2.442539
|
||
|
95 V 1.956987 2.525029
|
||
|
96 V 1.972309 2.339236
|
||
|
97 V 2.034120 2.180813
|
||
|
98 V 2.037687 2.469366
|
||
|
99 V 2.072045 2.595688
|
||
|
100 V 2.079851 2.709465
|
||
|
101 V 2.160735 2.453984
|
||
|
102 V 2.174631 2.617862
|
||
|
103 V 2.377285 3.070965
|
||
|
104 V 2.475895 2.796818
|
||
|
105 V 2.480567 3.154548
|
||
|
106 V 2.511689 2.946938
|
||
|
107 V 2.552968 3.422869
|
||
|
108 V 2.583991 3.962326
|
||
|
109 V 2.728803 3.322202
|
||
|
110 V 2.756497 3.061356
|
||
|
111 V 2.783152 3.159029
|
||
|
112 V 2.840424 3.527012
|
||
|
113 V 2.889883 3.269174
|
||
|
114 V 2.942462 3.349219
|
||
|
115 V 2.979791 3.664050
|
||
|
116 V 3.052846 4.043538
|
||
|
117 V 3.186127 4.198794
|
||
|
118 V 3.319267 4.307052
|
||
|
119 V 3.381621 4.252391
|
||
|
120 V 3.527684 5.302893
|
||
|
121 V 3.548827 4.327889
|
||
|
122 V 3.573871 4.078810
|
||
|
123 V 3.623686 4.445282
|
||
|
124 V 3.634247 4.838937
|
||
|
125 V 3.703303 4.706430
|
||
|
126 V 3.777681 4.877354
|
||
|
127 V 3.849670 5.188872
|
||
|
128 V 3.879773 5.219203
|
||
|
129 V 3.933336 4.671547
|
||
|
130 V 3.946975 5.954873
|
||
|
131 V 3.990963 4.501126
|
||
|
132 V 4.058056 4.992841
|
||
|
133 V 4.081323 4.708498
|
||
|
134 V 4.098372 5.168926
|
||
|
135 V 4.161581 5.464342
|
||
|
136 V 4.198298 5.078334
|
||
|
137 V 4.221735 5.162969
|
||
|
138 V 4.227965 4.647606
|
||
|
139 V 4.275234 5.372667
|
||
|
140 V 4.469052 5.199625
|
||
|
141 V 4.494567 4.994433
|
||
|
142 V 4.516126 6.445348
|
||
|
143 V 4.540404 5.338558
|
||
|
144 V 4.602741 5.973128
|
||
|
145 V 4.635995 5.391030
|
||
|
146 V 4.748391 5.563269
|
||
|
147 V 4.750393 5.516792
|
||
|
148 V 4.754126 5.545619
|
||
|
149 V 4.902289 5.678161
|
||
|
150 V 4.960000 5.750502
|
||
|
151 V 5.008526 5.588462
|
||
|
152 V 5.019047 5.419948
|
||
|
153 V 5.057173 6.374435
|
||
|
154 V 5.123018 6.149490
|
||
|
155 V 5.231388 5.893081
|
||
|
156 V 5.248810 6.220828
|
||
|
157 V 5.366363 7.398853
|
||
|
158 V 5.459570 6.816283
|
||
|
159 V 5.513490 6.988419
|
||
|
160 V 5.578190 6.543243
|
||
|
161 V 5.579322 6.189815
|
||
|
162 V 5.612317 6.618031
|
||
|
163 V 5.699245 6.792042
|
||
|
164 V 6.083982 7.041411
|
||
|
165 V 6.084489 7.366904
|
||
|
166 V 6.107407 7.334374
|
||
|
167 V 6.161205 8.592294
|
||
|
168 V 6.560450 8.670384
|
||
|
169 V 6.611164 7.718250
|
||
|
170 V 6.624871 7.563615
|
||
|
171 V 6.877434 7.823653
|
||
|
172 V 6.892318 7.839075
|
||
|
173 V 7.064064 8.100963
|
||
|
174 V 7.263530 9.191824
|
||
|
175 V 7.307451 8.339273
|
||
|
176 V 7.366103 9.806650
|
||
|
177 V 7.472008 8.849636
|
||
|
178 V 7.526281 9.798730
|
||
|
179 V 7.726607 10.166071
|
||
|
180 V 7.840730 10.674711
|
||
|
181 V 8.135716 10.373989
|
||
|
182 V 8.506271 11.330645
|
||
|
183 V 15.554748 40.214265
|
||
|
184 V 17.539783 40.948957
|
||
|
Total kinetic energy from orbitals= 1.148942035817D+02
|
||
|
Isotropic Fermi Contact Couplings
|
||
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
||
|
1 C(13) 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
|
||
|
5 H(1) 0.00000 0.00000 0.00000 0.00000
|
||
|
6 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
|
||
|
5 Atom 0.000000 0.000000 0.000000
|
||
|
6 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
|
||
|
5 Atom 0.000000 0.000000 0.000000
|
||
|
6 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 C(13) 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
|
||
|
|
||
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
||
|
5 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
|
||
|
6 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 06:48:48 2019, MaxMem= 13421772800 cpu: 12.1
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
||
|
1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVTZ\C1H4O1\LOOS\05-Apr-20
|
||
|
19\0\\#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint\\G2\\0,1\C\O,1,1.41526
|
||
|
798\H,1,1.09348232,2,106.94071399\H,2,0.96129158,1,107.8511363,3,180.,
|
||
|
0\X,1,1.,2,131.31510075,3,180.,0\H,1,1.10037418,5,54.13726394,2,90.,0\
|
||
|
H,1,1.10037418,5,54.13726394,2,-90.,0\\Version=ES64L-G09RevD.01\State=
|
||
|
1-A'\HF=-115.091763\MP2=-115.5288015\MP3=-115.5430288\PUHF=-115.091763
|
||
|
\PMP2-0=-115.5288015\MP4SDQ=-115.5469867\CCSD=-115.5463518\CCSD(T)=-11
|
||
|
5.5622384\RMSD=7.431e-09\PG=CS [SG(C1H2O1),X(H2)]\\@
|
||
|
|
||
|
|
||
|
There are more things in heaven and earth, Horatio,
|
||
|
than are dreamt of in your philosophy.
|
||
|
-- Hamlet, Act I, Scene 5
|
||
|
Job cpu time: 0 days 10 hours 33 minutes 48.9 seconds.
|
||
|
File lengths (MBytes): RWF= 1431 Int= 0 D2E= 0 Chk= 4 Scr= 1
|
||
|
Normal termination of Gaussian 09 at Fri Apr 5 06:48:48 2019.
|