8275 lines
552 KiB
Plaintext
8275 lines
552 KiB
Plaintext
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Entering Gaussian System, Link 0=g09
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Input=CH4O.inp
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Output=CH4O.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-190120.inp" -scrdir="/mnt/beegfs/tmpdir/41552/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 190121.
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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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26-Mar-2019
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******************************************
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-------------------------------------
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#p ROCCSD(T) cc-pVTZ pop=full gfprint
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-------------------------------------
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1/38=1/1;
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2/12=2,17=6,18=5,40=1/2;
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3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
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4//1;
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5/5=2,38=5/2;
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8/5=-1,6=4,9=120000,10=1/1,4;
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9/5=7,14=2/13;
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6/7=3/1;
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99/5=1,9=1/99;
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Leave Link 1 at Tue Mar 26 18:45:40 2019, MaxMem= 0 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
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--
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G2
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--
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Symbolic Z-matrix:
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Charge = 0 Multiplicity = 1
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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 Tue Mar 26 18:45:40 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
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Input orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 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 Tue Mar 26 18:45:40 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
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Standard basis: CC-pVTZ (5D, 7F)
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Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
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Ernie: 6 primitive shells out of 84 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 P 3 bf 5 - 7 -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 6 P 1 bf 8 - 10 -0.087909850439 1.245358447892 0.000000000000
|
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0.3827000000D+00 0.1000000000D+01
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Atom C1 Shell 7 P 1 bf 11 - 13 -0.087909850439 1.245358447892 0.000000000000
|
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0.1209000000D+00 0.1000000000D+01
|
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Atom C1 Shell 8 D 1 bf 14 - 18 -0.087909850439 1.245358447892 0.000000000000
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0.1097000000D+01 0.1000000000D+01
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Atom C1 Shell 9 D 1 bf 19 - 23 -0.087909850439 1.245358447892 0.000000000000
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0.3180000000D+00 0.1000000000D+01
|
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Atom C1 Shell 10 F 1 bf 24 - 30 -0.087909850439 1.245358447892 0.000000000000
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0.7610000000D+00 0.1000000000D+01
|
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Atom O2 Shell 11 S 7 bf 31 - 31 -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 12 S 6 bf 32 - 32 -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 13 S 1 bf 33 - 33 -0.087909850439 -1.429110438950 0.000000000000
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0.1752000000D+01 0.1000000000D+01
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Atom O2 Shell 14 S 1 bf 34 - 34 -0.087909850439 -1.429110438950 0.000000000000
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0.2384000000D+00 0.1000000000D+01
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Atom O2 Shell 15 P 3 bf 35 - 37 -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 16 P 1 bf 38 - 40 -0.087909850439 -1.429110438950 0.000000000000
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0.7156000000D+00 0.1000000000D+01
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Atom O2 Shell 17 P 1 bf 41 - 43 -0.087909850439 -1.429110438950 0.000000000000
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0.2140000000D+00 0.1000000000D+01
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Atom O2 Shell 18 D 1 bf 44 - 48 -0.087909850439 -1.429110438950 0.000000000000
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0.2314000000D+01 0.1000000000D+01
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Atom O2 Shell 19 D 1 bf 49 - 53 -0.087909850439 -1.429110438950 0.000000000000
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0.6450000000D+00 0.1000000000D+01
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|
Atom O2 Shell 20 F 1 bf 54 - 60 -0.087909850439 -1.429110438950 0.000000000000
|
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|
0.1428000000D+01 0.1000000000D+01
|
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|
Atom H3 Shell 21 S 3 bf 61 - 61 -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 22 S 1 bf 62 - 62 -2.064624975089 1.847465053989 0.000000000000
|
||
|
0.3258000000D+00 0.1000000000D+01
|
||
|
Atom H3 Shell 23 S 1 bf 63 - 63 -2.064624975089 1.847465053989 0.000000000000
|
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|
0.1027000000D+00 0.1000000000D+01
|
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|
Atom H3 Shell 24 P 1 bf 64 - 66 -2.064624975089 1.847465053989 0.000000000000
|
||
|
0.1407000000D+01 0.1000000000D+01
|
||
|
Atom H3 Shell 25 P 1 bf 67 - 69 -2.064624975089 1.847465053989 0.000000000000
|
||
|
0.3880000000D+00 0.1000000000D+01
|
||
|
Atom H3 Shell 26 D 1 bf 70 - 74 -2.064624975089 1.847465053989 0.000000000000
|
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|
0.1057000000D+01 0.1000000000D+01
|
||
|
Atom H4 Shell 27 S 3 bf 75 - 75 1.641210976726 -1.985973206028 0.000000000000
|
||
|
0.3387000000D+02 0.2549486323D-01
|
||
|
0.5095000000D+01 0.1903627659D+00
|
||
|
0.1159000000D+01 0.8521620222D+00
|
||
|
Atom H4 Shell 28 S 1 bf 76 - 76 1.641210976726 -1.985973206028 0.000000000000
|
||
|
0.3258000000D+00 0.1000000000D+01
|
||
|
Atom H4 Shell 29 S 1 bf 77 - 77 1.641210976726 -1.985973206028 0.000000000000
|
||
|
0.1027000000D+00 0.1000000000D+01
|
||
|
Atom H4 Shell 30 P 1 bf 78 - 80 1.641210976726 -1.985973206028 0.000000000000
|
||
|
0.1407000000D+01 0.1000000000D+01
|
||
|
Atom H4 Shell 31 P 1 bf 81 - 83 1.641210976726 -1.985973206028 0.000000000000
|
||
|
0.3880000000D+00 0.1000000000D+01
|
||
|
Atom H4 Shell 32 D 1 bf 84 - 88 1.641210976726 -1.985973206028 0.000000000000
|
||
|
0.1057000000D+01 0.1000000000D+01
|
||
|
Atom H5 Shell 33 S 3 bf 89 - 89 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 34 S 1 bf 90 - 90 0.827075952253 2.049620488145 1.685197975052
|
||
|
0.3258000000D+00 0.1000000000D+01
|
||
|
Atom H5 Shell 35 S 1 bf 91 - 91 0.827075952253 2.049620488145 1.685197975052
|
||
|
0.1027000000D+00 0.1000000000D+01
|
||
|
Atom H5 Shell 36 P 1 bf 92 - 94 0.827075952253 2.049620488145 1.685197975052
|
||
|
0.1407000000D+01 0.1000000000D+01
|
||
|
Atom H5 Shell 37 P 1 bf 95 - 97 0.827075952253 2.049620488145 1.685197975052
|
||
|
0.3880000000D+00 0.1000000000D+01
|
||
|
Atom H5 Shell 38 D 1 bf 98 - 102 0.827075952253 2.049620488145 1.685197975052
|
||
|
0.1057000000D+01 0.1000000000D+01
|
||
|
Atom H6 Shell 39 S 3 bf 103 - 103 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 40 S 1 bf 104 - 104 0.827075952253 2.049620488145 -1.685197975052
|
||
|
0.3258000000D+00 0.1000000000D+01
|
||
|
Atom H6 Shell 41 S 1 bf 105 - 105 0.827075952253 2.049620488145 -1.685197975052
|
||
|
0.1027000000D+00 0.1000000000D+01
|
||
|
Atom H6 Shell 42 P 1 bf 106 - 108 0.827075952253 2.049620488145 -1.685197975052
|
||
|
0.1407000000D+01 0.1000000000D+01
|
||
|
Atom H6 Shell 43 P 1 bf 109 - 111 0.827075952253 2.049620488145 -1.685197975052
|
||
|
0.3880000000D+00 0.1000000000D+01
|
||
|
Atom H6 Shell 44 D 1 bf 112 - 116 0.827075952253 2.049620488145 -1.685197975052
|
||
|
0.1057000000D+01 0.1000000000D+01
|
||
|
There are 85 symmetry adapted cartesian basis functions of A' symmetry.
|
||
|
There are 45 symmetry adapted cartesian basis functions of A" symmetry.
|
||
|
There are 74 symmetry adapted basis functions of A' symmetry.
|
||
|
There are 42 symmetry adapted basis functions of A" symmetry.
|
||
|
116 basis functions, 172 primitive gaussians, 130 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 Tue Mar 26 18:45:40 2019, MaxMem= 33554432 cpu: 0.0
|
||
|
(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= 116 RedAO= T EigKep= 1.94D-03 NBF= 74 42
|
||
|
NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 74 42
|
||
|
Leave Link 302 at Tue Mar 26 18:45:41 2019, MaxMem= 33554432 cpu: 0.1
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
|
||
|
DipDrv: MaxL=1.
|
||
|
Leave Link 303 at Tue Mar 26 18:45:41 2019, MaxMem= 33554432 cpu: 0.0
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
|
||
|
ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
|
||
|
Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess.
|
||
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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= -115.267060349923
|
||
|
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')
|
||
|
The electronic state of the initial guess is 1-A'.
|
||
|
Leave Link 401 at Tue Mar 26 18:45:41 2019, MaxMem= 33554432 cpu: 0.2
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
|
||
|
Restricted open shell SCF:
|
||
|
Using DIIS extrapolation, IDIIS= 1040.
|
||
|
Integral symmetry usage will be decided dynamically.
|
||
|
IVT= 71146 IEndB= 71146 NGot= 33554432 MDV= 33516957
|
||
|
LenX= 33516957 LenY= 33499616
|
||
|
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
|
||
|
Requested convergence on MAX density matrix=1.00D-06.
|
||
|
Requested convergence on energy=1.00D-06.
|
||
|
No special actions if energy rises.
|
||
|
Fock matrices will be formed incrementally for 20 cycles.
|
||
|
Integral accuracy reduced to 1.0D-05 until final iterations.
|
||
|
|
||
|
Cycle 1 Pass 0 IDiag 1:
|
||
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
||
|
IRaf= 990000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
||
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
||
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
||
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
||
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||
|
Petite list used in FoFCou.
|
||
|
E= -114.965227029908
|
||
|
DIIS: error= 3.37D-02 at cycle 1 NSaved= 1.
|
||
|
NSaved= 1 IEnMin= 1 EnMin= -114.965227029908 IErMin= 1 ErrMin= 3.37D-02
|
||
|
ErrMax= 3.37D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-01 BMatP= 2.49D-01
|
||
|
IDIUse=3 WtCom= 6.63D-01 WtEn= 3.37D-01
|
||
|
Coeff-Com: 0.100D+01
|
||
|
Coeff-En: 0.100D+01
|
||
|
Coeff: 0.100D+01
|
||
|
Gap= 0.569 Goal= None Shift= 0.000
|
||
|
GapD= 0.569 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
|
||
|
RMSDP=2.39D-03 MaxDP=5.38D-02 OVMax= 1.02D-01
|
||
|
|
||
|
Cycle 2 Pass 0 IDiag 1:
|
||
|
RMSU= 2.38D-03 CP: 9.93D-01
|
||
|
E= -115.064093627139 Delta-E= -0.098866597231 Rises=F Damp=F
|
||
|
DIIS: error= 1.84D-02 at cycle 2 NSaved= 2.
|
||
|
NSaved= 2 IEnMin= 2 EnMin= -115.064093627139 IErMin= 2 ErrMin= 1.84D-02
|
||
|
ErrMax= 1.84D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.63D-02 BMatP= 2.49D-01
|
||
|
IDIUse=3 WtCom= 8.16D-01 WtEn= 1.84D-01
|
||
|
Coeff-Com: 0.215D+00 0.785D+00
|
||
|
Coeff-En: 0.000D+00 0.100D+01
|
||
|
Coeff: 0.176D+00 0.824D+00
|
||
|
Gap= 0.619 Goal= None Shift= 0.000
|
||
|
RMSDP=1.07D-03 MaxDP=2.98D-02 DE=-9.89D-02 OVMax= 4.38D-02
|
||
|
|
||
|
Cycle 3 Pass 0 IDiag 1:
|
||
|
RMSU= 5.66D-04 CP: 1.00D+00 6.25D-01
|
||
|
E= -115.086550123843 Delta-E= -0.022456496704 Rises=F Damp=F
|
||
|
DIIS: error= 4.89D-03 at cycle 3 NSaved= 3.
|
||
|
NSaved= 3 IEnMin= 3 EnMin= -115.086550123843 IErMin= 3 ErrMin= 4.89D-03
|
||
|
ErrMax= 4.89D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.64D-03 BMatP= 3.63D-02
|
||
|
IDIUse=3 WtCom= 9.51D-01 WtEn= 4.89D-02
|
||
|
Coeff-Com: -0.191D-01 0.211D+00 0.808D+00
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: -0.181D-01 0.200D+00 0.818D+00
|
||
|
Gap= 0.587 Goal= None Shift= 0.000
|
||
|
RMSDP=2.36D-04 MaxDP=6.90D-03 DE=-2.25D-02 OVMax= 1.22D-02
|
||
|
|
||
|
Cycle 4 Pass 0 IDiag 1:
|
||
|
RMSU= 1.26D-04 CP: 1.00D+00 7.00D-01 8.49D-01
|
||
|
E= -115.088834394526 Delta-E= -0.002284270683 Rises=F Damp=F
|
||
|
DIIS: error= 8.34D-04 at cycle 4 NSaved= 4.
|
||
|
NSaved= 4 IEnMin= 4 EnMin= -115.088834394526 IErMin= 4 ErrMin= 8.34D-04
|
||
|
ErrMax= 8.34D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.23D-05 BMatP= 3.64D-03
|
||
|
IDIUse=3 WtCom= 9.92D-01 WtEn= 8.34D-03
|
||
|
Coeff-Com: -0.797D-02 0.289D-01 0.195D+00 0.784D+00
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: -0.791D-02 0.287D-01 0.194D+00 0.786D+00
|
||
|
Gap= 0.586 Goal= None Shift= 0.000
|
||
|
RMSDP=4.89D-05 MaxDP=8.70D-04 DE=-2.28D-03 OVMax= 2.63D-03
|
||
|
|
||
|
Cycle 5 Pass 0 IDiag 1:
|
||
|
RMSU= 4.04D-05 CP: 1.00D+00 7.00D-01 8.97D-01 9.56D-01
|
||
|
E= -115.088913055558 Delta-E= -0.000078661032 Rises=F Damp=F
|
||
|
DIIS: error= 2.65D-04 at cycle 5 NSaved= 5.
|
||
|
NSaved= 5 IEnMin= 5 EnMin= -115.088913055558 IErMin= 5 ErrMin= 2.65D-04
|
||
|
ErrMax= 2.65D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.16D-06 BMatP= 9.23D-05
|
||
|
IDIUse=3 WtCom= 9.97D-01 WtEn= 2.65D-03
|
||
|
Coeff-Com: 0.141D-02-0.175D-01-0.667D-01 0.102D-01 0.107D+01
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: 0.141D-02-0.175D-01-0.666D-01 0.101D-01 0.107D+01
|
||
|
Gap= 0.586 Goal= None Shift= 0.000
|
||
|
RMSDP=2.15D-05 MaxDP=4.42D-04 DE=-7.87D-05 OVMax= 8.62D-04
|
||
|
|
||
|
Cycle 6 Pass 0 IDiag 1:
|
||
|
RMSU= 7.71D-06 CP: 1.00D+00 6.99D-01 9.09D-01 1.08D+00 1.26D+00
|
||
|
E= -115.088920810525 Delta-E= -0.000007754966 Rises=F Damp=F
|
||
|
DIIS: error= 4.45D-05 at cycle 6 NSaved= 6.
|
||
|
NSaved= 6 IEnMin= 6 EnMin= -115.088920810525 IErMin= 6 ErrMin= 4.45D-05
|
||
|
ErrMax= 4.45D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-07 BMatP= 5.16D-06
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.433D-03-0.172D-02-0.883D-02-0.453D-01-0.751D-01 0.113D+01
|
||
|
Coeff: 0.433D-03-0.172D-02-0.883D-02-0.453D-01-0.751D-01 0.113D+01
|
||
|
Gap= 0.587 Goal= None Shift= 0.000
|
||
|
RMSDP=6.61D-06 MaxDP=1.20D-04 DE=-7.75D-06 OVMax= 2.83D-04
|
||
|
|
||
|
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
|
||
|
Cycle 7 Pass 1 IDiag 1:
|
||
|
E= -115.088921049613 Delta-E= -0.000000239088 Rises=F Damp=F
|
||
|
DIIS: error= 8.62D-06 at cycle 1 NSaved= 1.
|
||
|
NSaved= 1 IEnMin= 1 EnMin= -115.088921049613 IErMin= 1 ErrMin= 8.62D-06
|
||
|
ErrMax= 8.62D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.70D-09 BMatP= 8.70D-09
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.100D+01
|
||
|
Coeff: 0.100D+01
|
||
|
Gap= 0.587 Goal= None Shift= 0.000
|
||
|
RMSDP=6.61D-06 MaxDP=1.20D-04 DE=-2.39D-07 OVMax= 5.47D-05
|
||
|
|
||
|
Cycle 8 Pass 1 IDiag 1:
|
||
|
RMSU= 9.59D-07 CP: 1.00D+00
|
||
|
E= -115.088921067672 Delta-E= -0.000000018059 Rises=F Damp=F
|
||
|
DIIS: error= 4.25D-06 at cycle 2 NSaved= 2.
|
||
|
NSaved= 2 IEnMin= 2 EnMin= -115.088921067672 IErMin= 2 ErrMin= 4.25D-06
|
||
|
ErrMax= 4.25D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-09 BMatP= 8.70D-09
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.255D+00 0.125D+01
|
||
|
Coeff: -0.255D+00 0.125D+01
|
||
|
Gap= 0.587 Goal= None Shift= 0.000
|
||
|
RMSDP=5.29D-07 MaxDP=1.34D-05 DE=-1.81D-08 OVMax= 3.46D-05
|
||
|
|
||
|
Cycle 9 Pass 1 IDiag 1:
|
||
|
RMSU= 1.88D-07 CP: 1.00D+00 1.51D+00
|
||
|
E= -115.088921071543 Delta-E= -0.000000003871 Rises=F Damp=F
|
||
|
DIIS: error= 2.48D-06 at cycle 3 NSaved= 3.
|
||
|
NSaved= 3 IEnMin= 3 EnMin= -115.088921071543 IErMin= 3 ErrMin= 2.48D-06
|
||
|
ErrMax= 2.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.64D-10 BMatP= 1.57D-09
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.276D+00 0.421D+00 0.855D+00
|
||
|
Coeff: -0.276D+00 0.421D+00 0.855D+00
|
||
|
Gap= 0.587 Goal= None Shift= 0.000
|
||
|
RMSDP=2.17D-07 MaxDP=5.81D-06 DE=-3.87D-09 OVMax= 1.22D-05
|
||
|
|
||
|
Cycle 10 Pass 1 IDiag 1:
|
||
|
RMSU= 9.05D-08 CP: 1.00D+00 1.72D+00 9.56D-01
|
||
|
E= -115.088921072142 Delta-E= -0.000000000599 Rises=F Damp=F
|
||
|
DIIS: error= 2.32D-07 at cycle 4 NSaved= 4.
|
||
|
NSaved= 4 IEnMin= 4 EnMin= -115.088921072142 IErMin= 4 ErrMin= 2.32D-07
|
||
|
ErrMax= 2.32D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.39D-12 BMatP= 4.64D-10
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.518D-01-0.118D+00-0.116D+00 0.118D+01
|
||
|
Coeff: 0.518D-01-0.118D+00-0.116D+00 0.118D+01
|
||
|
Gap= 0.587 Goal= None Shift= 0.000
|
||
|
RMSDP=3.54D-08 MaxDP=6.51D-07 DE=-5.99D-10 OVMax= 2.02D-06
|
||
|
|
||
|
Cycle 11 Pass 1 IDiag 1:
|
||
|
RMSU= 8.70D-09 CP: 1.00D+00 1.73D+00 1.03D+00 1.31D+00
|
||
|
E= -115.088921072154 Delta-E= -0.000000000012 Rises=F Damp=F
|
||
|
DIIS: error= 8.28D-08 at cycle 5 NSaved= 5.
|
||
|
NSaved= 5 IEnMin= 5 EnMin= -115.088921072154 IErMin= 5 ErrMin= 8.28D-08
|
||
|
ErrMax= 8.28D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-13 BMatP= 6.39D-12
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.140D-01-0.226D-01-0.383D-01 0.349D-01 0.101D+01
|
||
|
Coeff: 0.140D-01-0.226D-01-0.383D-01 0.349D-01 0.101D+01
|
||
|
Gap= 0.587 Goal= None Shift= 0.000
|
||
|
RMSDP=5.49D-09 MaxDP=9.45D-08 DE=-1.21D-11 OVMax= 3.37D-07
|
||
|
|
||
|
SCF Done: E(ROHF) = -115.088921072 A.U. after 11 cycles
|
||
|
NFock= 11 Conv=0.55D-08 -V/T= 2.0014
|
||
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
||
|
<L.S>= 0.000000000000E+00
|
||
|
KE= 1.149225622275D+02 PE=-3.518290141534D+02 EE= 8.150561287238D+01
|
||
|
Annihilation of the first spin contaminant:
|
||
|
S**2 before annihilation 0.0000, after 0.0000
|
||
|
Leave Link 502 at Tue Mar 26 18:45:52 2019, MaxMem= 33554432 cpu: 9.8
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
||
|
Windowed orbitals will be sorted by symmetry type.
|
||
|
GenMOA: NOpAll= 2 NOp2=2 NOpUse= 2 JSym2X=1
|
||
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
||
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
||
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
||
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
||
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
||
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||
|
Petite list used in FoFCou.
|
||
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
||
|
ExpMin= 1.03D-01 ExpMax= 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 1.99D-04
|
||
|
Largest core mixing into a valence orbital is 2.43D-05
|
||
|
Largest valence mixing into a core orbital is 1.99D-04
|
||
|
Largest core mixing into a valence orbital is 2.43D-05
|
||
|
Range of M.O.s used for correlation: 3 116
|
||
|
NBasis= 116 NAE= 9 NBE= 9 NFC= 2 NFV= 0
|
||
|
NROrb= 114 NOA= 7 NOB= 7 NVA= 107 NVB= 107
|
||
|
|
||
|
**** Warning!!: The largest alpha MO coefficient is 0.11577102D+02
|
||
|
|
||
|
|
||
|
**** Warning!!: The largest beta MO coefficient is 0.11577102D+02
|
||
|
|
||
|
Singles contribution to E2= -0.4117387632D-13
|
||
|
Leave Link 801 at Tue Mar 26 18:45:54 2019, MaxMem= 33554432 cpu: 1.1
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
||
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
||
|
Semi-Direct transformation.
|
||
|
ModeAB= 4 MOrb= 7 LenV= 33001758
|
||
|
LASXX= 2487893 LTotXX= 2487893 LenRXX= 5057072
|
||
|
LTotAB= 2569179 MaxLAS= 5619516 LenRXY= 0
|
||
|
NonZer= 7544965 LenScr= 11796480 LnRSAI= 5619516
|
||
|
LnScr1= 8912896 LExtra= 0 Total= 31385964
|
||
|
MaxDsk= -1 SrtSym= T ITran= 4
|
||
|
DoSDTr: NPSUse= 1
|
||
|
JobTyp=1 Pass 1: I= 1 to 7.
|
||
|
(rs|ai) integrals will be sorted in core.
|
||
|
Complete sort for first half transformation.
|
||
|
First half transformation complete.
|
||
|
Complete sort for second half transformation.
|
||
|
Second half transformation complete.
|
||
|
ModeAB= 4 MOrb= 7 LenV= 33001758
|
||
|
LASXX= 2487893 LTotXX= 2487893 LenRXX= 4751247
|
||
|
LTotAB= 2263354 MaxLAS= 5619516 LenRXY= 0
|
||
|
NonZer= 7239140 LenScr= 11534336 LnRSAI= 5619516
|
||
|
LnScr1= 8912896 LExtra= 0 Total= 30817995
|
||
|
MaxDsk= -1 SrtSym= T ITran= 4
|
||
|
DoSDTr: NPSUse= 1
|
||
|
JobTyp=2 Pass 1: I= 1 to 7.
|
||
|
(rs|ai) integrals will be sorted in core.
|
||
|
Complete sort for first half transformation.
|
||
|
First half transformation complete.
|
||
|
Complete sort for second half transformation.
|
||
|
Second half transformation complete.
|
||
|
Spin components of T(2) and E(2):
|
||
|
alpha-alpha T2 = 0.1327168249D-01 E2= -0.4911042183D-01
|
||
|
alpha-beta T2 = 0.8494236892D-01 E2= -0.3301800236D+00
|
||
|
beta-beta T2 = 0.1327168249D-01 E2= -0.4911042183D-01
|
||
|
ANorm= 0.1054270238D+01
|
||
|
E2 = -0.4284008672D+00 EUMP2 = -0.11551732193938D+03
|
||
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
||
|
E(PUHF)= -0.11508892107D+03 E(PMP2)= -0.11551732194D+03
|
||
|
Leave Link 804 at Tue Mar 26 18:46:01 2019, MaxMem= 33554432 cpu: 5.6
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
||
|
CIDS: MDV= 33554432.
|
||
|
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.
|
||
|
Would need an additional 1253634 words for in-memory AO integral storage.
|
||
|
CCSD(T)
|
||
|
=======
|
||
|
Iterations= 50 Convergence= 0.100D-06
|
||
|
Iteration Nr. 1
|
||
|
**********************
|
||
|
DD1Dir will call FoFJK 1 times, MxPair= 140
|
||
|
NAB= 49 NAA= 21 NBB= 21 NumPrc= 1.
|
||
|
FoFJK: IHMeth= 1 ICntrl= 200 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
||
|
IRaf= 990000000 NMat= 140 IRICut= 227 DoRegI=T DoRafI=T ISym2E=-1.
|
||
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
||
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
||
|
wScrn= 0.000000 ICntrl= 200 IOpCl= 0 I1Cent= 0 NGrid= 0
|
||
|
NMat0= 140 NMatS0= 0 NMatT0= 49 NMatD0= 140 NMtDS0= 0 NMtDT0= 0
|
||
|
Petite list used in FoFCou.
|
||
|
DD1Dir will call FoFJK 1 times, MxPair= 140
|
||
|
NAB= 49 NAA= 21 NBB= 21 NumPrc= 1.
|
||
|
MP4(R+Q)= 0.23095086D-01
|
||
|
Maximum subspace dimension= 5
|
||
|
Norm of the A-vectors is 7.8068143D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.4207016377
|
||
|
E3= -0.15254953D-01 EROMP3= -0.11553257689D+03
|
||
|
E4(SDQ)= -0.38217434D-02 ROMP4(SDQ)= -0.11553639864D+03
|
||
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
||
|
DE(Corr)= -0.42056073 E(Corr)= -115.50948181
|
||
|
NORM(A)= 0.10519610D+01
|
||
|
Iteration Nr. 2
|
||
|
**********************
|
||
|
DD1Dir will call FoFJK 1 times, MxPair= 140
|
||
|
NAB= 49 NAA= 21 NBB= 21 NumPrc= 1.
|
||
|
Norm of the A-vectors is 4.3318479D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.4234052263
|
||
|
DE(Corr)= -0.43543325 E(CORR)= -115.52435432 Delta=-1.49D-02
|
||
|
NORM(A)= 0.10527353D+01
|
||
|
Iteration Nr. 3
|
||
|
**********************
|
||
|
DD1Dir will call FoFJK 1 times, MxPair= 140
|
||
|
NAB= 49 NAA= 21 NBB= 21 NumPrc= 1.
|
||
|
Norm of the A-vectors is 3.6785291D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.4353355608
|
||
|
DE(Corr)= -0.43716867 E(CORR)= -115.52608974 Delta=-1.74D-03
|
||
|
NORM(A)= 0.10570397D+01
|
||
|
Iteration Nr. 4
|
||
|
**********************
|
||
|
DD1Dir will call FoFJK 1 times, MxPair= 140
|
||
|
NAB= 49 NAA= 21 NBB= 21 NumPrc= 1.
|
||
|
Norm of the A-vectors is 1.9940328D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.4501770146
|
||
|
DE(Corr)= -0.44165938 E(CORR)= -115.53058045 Delta=-4.49D-03
|
||
|
NORM(A)= 0.10645040D+01
|
||
|
Iteration Nr. 5
|
||
|
**********************
|
||
|
DD1Dir will call FoFJK 1 times, MxPair= 140
|
||
|
NAB= 49 NAA= 21 NBB= 21 NumPrc= 1.
|
||
|
Norm of the A-vectors is 5.5452348D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.4465250020
|
||
|
DE(Corr)= -0.44840652 E(CORR)= -115.53732759 Delta=-6.75D-03
|
||
|
NORM(A)= 0.10625945D+01
|
||
|
Iteration Nr. 6
|
||
|
**********************
|
||
|
DD1Dir will call FoFJK 1 times, MxPair= 140
|
||
|
NAB= 49 NAA= 21 NBB= 21 NumPrc= 1.
|
||
|
Norm of the A-vectors is 8.5030876D-03 conv= 1.00D-05.
|
||
|
RLE energy= -0.4469860292
|
||
|
DE(Corr)= -0.44677121 E(CORR)= -115.53569228 Delta= 1.64D-03
|
||
|
NORM(A)= 0.10628542D+01
|
||
|
Iteration Nr. 7
|
||
|
**********************
|
||
|
DD1Dir will call FoFJK 1 times, MxPair= 140
|
||
|
NAB= 49 NAA= 21 NBB= 21 NumPrc= 1.
|
||
|
Norm of the A-vectors is 8.1939278D-04 conv= 1.00D-05.
|
||
|
RLE energy= -0.4469808550
|
||
|
DE(Corr)= -0.44698158 E(CORR)= -115.53590265 Delta=-2.10D-04
|
||
|
NORM(A)= 0.10628559D+01
|
||
|
Iteration Nr. 8
|
||
|
**********************
|
||
|
DD1Dir will call FoFJK 1 times, MxPair= 140
|
||
|
NAB= 49 NAA= 21 NBB= 21 NumPrc= 1.
|
||
|
Norm of the A-vectors is 3.3342732D-04 conv= 1.00D-05.
|
||
|
RLE energy= -0.4469821463
|
||
|
DE(Corr)= -0.44698360 E(CORR)= -115.53590468 Delta=-2.03D-06
|
||
|
NORM(A)= 0.10628555D+01
|
||
|
Iteration Nr. 9
|
||
|
**********************
|
||
|
DD1Dir will call FoFJK 1 times, MxPair= 140
|
||
|
NAB= 49 NAA= 21 NBB= 21 NumPrc= 1.
|
||
|
Norm of the A-vectors is 1.1546899D-04 conv= 1.00D-05.
|
||
|
RLE energy= -0.4469820386
|
||
|
DE(Corr)= -0.44698155 E(CORR)= -115.53590262 Delta= 2.05D-06
|
||
|
NORM(A)= 0.10628558D+01
|
||
|
Iteration Nr. 10
|
||
|
**********************
|
||
|
DD1Dir will call FoFJK 1 times, MxPair= 140
|
||
|
NAB= 49 NAA= 21 NBB= 21 NumPrc= 1.
|
||
|
Norm of the A-vectors is 4.6419860D-05 conv= 1.00D-05.
|
||
|
RLE energy= -0.4469817861
|
||
|
DE(Corr)= -0.44698192 E(CORR)= -115.53590300 Delta=-3.76D-07
|
||
|
NORM(A)= 0.10628559D+01
|
||
|
Iteration Nr. 11
|
||
|
**********************
|
||
|
DD1Dir will call FoFJK 1 times, MxPair= 140
|
||
|
NAB= 49 NAA= 21 NBB= 21 NumPrc= 1.
|
||
|
Norm of the A-vectors is 1.7144589D-05 conv= 1.00D-05.
|
||
|
RLE energy= -0.4469818968
|
||
|
DE(Corr)= -0.44698187 E(CORR)= -115.53590294 Delta= 5.54D-08
|
||
|
NORM(A)= 0.10628560D+01
|
||
|
Iteration Nr. 12
|
||
|
**********************
|
||
|
DD1Dir will call FoFJK 1 times, MxPair= 140
|
||
|
NAB= 49 NAA= 21 NBB= 21 NumPrc= 1.
|
||
|
Norm of the A-vectors is 4.7198816D-06 conv= 1.00D-05.
|
||
|
RLE energy= -0.4469819251
|
||
|
DE(Corr)= -0.44698192 E(CORR)= -115.53590299 Delta=-4.69D-08
|
||
|
NORM(A)= 0.10628560D+01
|
||
|
CI/CC converged in 12 iterations to DelEn=-4.69D-08 Conv= 1.00D-07 ErrA1= 4.72D-06 Conv= 1.00D-05
|
||
|
Largest amplitude= 2.28D-02
|
||
|
Time for triples= 204.14 seconds.
|
||
|
T4(CCSD)= -0.15272837D-01
|
||
|
T5(CCSD)= 0.46752645D-03
|
||
|
CCSD(T)= -0.11555070830D+03
|
||
|
Discarding MO integrals.
|
||
|
Leave Link 913 at Tue Mar 26 19:07:16 2019, MaxMem= 33554432 cpu: 287.1
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
||
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
||
|
|
||
|
**********************************************************************
|
||
|
|
||
|
Population analysis using the SCF density.
|
||
|
|
||
|
**********************************************************************
|
||
|
|
||
|
Orbital symmetries:
|
||
|
Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A")
|
||
|
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')
|
||
|
The electronic state is 1-A'.
|
||
|
Alpha occ. eigenvalues -- -20.55358 -11.27120 -1.35586 -0.92145 -0.68887
|
||
|
Alpha occ. eigenvalues -- -0.61660 -0.59124 -0.50054 -0.44826
|
||
|
Alpha virt. eigenvalues -- 0.13829 0.17794 0.22047 0.22361 0.29150
|
||
|
Alpha virt. eigenvalues -- 0.38719 0.40532 0.54481 0.58343 0.62016
|
||
|
Alpha virt. eigenvalues -- 0.62446 0.63664 0.68960 0.70115 0.72019
|
||
|
Alpha virt. eigenvalues -- 0.83162 0.86581 0.87036 0.92828 1.06697
|
||
|
Alpha virt. eigenvalues -- 1.09880 1.17844 1.19041 1.26069 1.26972
|
||
|
Alpha virt. eigenvalues -- 1.28010 1.36928 1.44345 1.48750 1.51958
|
||
|
Alpha virt. eigenvalues -- 1.54314 1.58161 1.61740 1.76468 2.09228
|
||
|
Alpha virt. eigenvalues -- 2.18085 2.20110 2.30424 2.32385 2.49224
|
||
|
Alpha virt. eigenvalues -- 2.51204 2.58071 2.80099 2.94785 3.05744
|
||
|
Alpha virt. eigenvalues -- 3.10445 3.11713 3.14440 3.22595 3.24074
|
||
|
Alpha virt. eigenvalues -- 3.31099 3.31160 3.34029 3.38755 3.49621
|
||
|
Alpha virt. eigenvalues -- 3.61315 3.63118 3.69369 3.70366 3.74463
|
||
|
Alpha virt. eigenvalues -- 3.75777 3.80954 3.82717 3.90082 3.99723
|
||
|
Alpha virt. eigenvalues -- 4.02075 4.11568 4.15543 4.16645 4.24162
|
||
|
Alpha virt. eigenvalues -- 4.25061 4.28306 4.39412 4.43212 4.45816
|
||
|
Alpha virt. eigenvalues -- 4.54927 4.57299 4.70689 4.76813 4.97803
|
||
|
Alpha virt. eigenvalues -- 5.02263 5.03685 5.19486 5.25557 5.29842
|
||
|
Alpha virt. eigenvalues -- 5.35771 5.40365 5.52442 5.52591 5.54329
|
||
|
Alpha virt. eigenvalues -- 5.78633 5.94156 6.18572 6.20381 6.24114
|
||
|
Alpha virt. eigenvalues -- 6.43793 6.64021 6.99000 7.12216 7.17419
|
||
|
Alpha virt. eigenvalues -- 7.23313 7.35450 7.42561 7.59520 7.90942
|
||
|
Alpha virt. eigenvalues -- 12.12646 13.61469
|
||
|
Molecular Orbital Coefficients:
|
||
|
1 2 3 4 5
|
||
|
O O O O O
|
||
|
Eigenvalues -- -20.55358 -11.27120 -1.35586 -0.92145 -0.68887
|
||
|
1 1 C 1S 0.00006 0.97895 -0.06358 -0.16323 -0.02024
|
||
|
2 2S 0.00050 -0.00668 0.15037 0.40451 0.05079
|
||
|
3 3S -0.00031 0.04089 0.03050 0.08726 0.01082
|
||
|
4 4S -0.00159 0.00502 0.02620 0.15895 0.04595
|
||
|
5 5PX -0.00001 0.00010 0.00233 -0.00907 0.10464
|
||
|
6 5PY 0.00010 -0.00094 -0.05242 0.03615 0.10579
|
||
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PX 0.00021 -0.00015 0.00185 -0.01171 0.13660
|
||
|
9 6PY -0.00159 0.00158 -0.06082 0.03872 0.13230
|
||
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PX 0.00015 -0.00001 -0.00033 0.00403 0.05850
|
||
|
12 7PY 0.00002 0.00067 -0.00706 0.02171 0.04716
|
||
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8D 0 -0.00015 0.00005 -0.00591 0.00196 0.01073
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 8D+2 -0.00028 0.00012 -0.00974 0.00365 0.00776
|
||
|
18 8D-2 0.00000 0.00002 -0.00075 0.00166 -0.00274
|
||
|
19 9D 0 -0.00042 0.00033 -0.00684 -0.00050 0.01817
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 9D+2 -0.00073 0.00059 -0.01142 0.00686 0.01192
|
||
|
23 9D-2 0.00013 0.00002 -0.00253 0.00186 -0.00792
|
||
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 10F+1 -0.00004 0.00057 0.00198 0.00508 -0.00019
|
||
|
26 10F-1 0.00020 0.00035 0.00422 0.00443 -0.00108
|
||
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 10F+3 -0.00004 -0.00021 -0.00120 -0.00141 -0.00420
|
||
|
30 10F-3 0.00020 0.00040 0.00501 0.00438 -0.00260
|
||
|
31 2 O 1S 0.97678 -0.00013 -0.19397 0.05566 0.03690
|
||
|
32 2S -0.00858 0.00021 0.47226 -0.13570 -0.10170
|
||
|
33 3S 0.04359 0.00012 0.12639 -0.03928 -0.02777
|
||
|
34 4S 0.00165 0.00077 0.26613 -0.11555 -0.15900
|
||
|
35 5PX 0.00150 -0.00001 0.03249 -0.04499 0.21788
|
||
|
36 5PY 0.00115 0.00026 0.02586 0.09934 -0.10108
|
||
|
37 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 6PX -0.00107 0.00001 0.04532 -0.05734 0.26608
|
||
|
39 6PY -0.00125 0.00034 0.04096 0.12308 -0.12967
|
||
|
40 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 7PX -0.00011 0.00027 0.00610 -0.01658 0.13132
|
||
|
42 7PY 0.00027 0.00039 0.00776 0.05421 -0.05367
|
||
|
43 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 8D 0 -0.00002 -0.00001 -0.00356 -0.00034 -0.00214
|
||
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 8D+2 0.00005 -0.00008 -0.00028 -0.00563 0.00899
|
||
|
48 8D-2 -0.00002 0.00001 -0.00121 0.00200 -0.00082
|
||
|
49 9D 0 0.00053 -0.00002 -0.00768 -0.00090 -0.00178
|
||
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 9D+2 0.00012 0.00016 -0.00305 -0.01171 0.02013
|
||
|
53 9D-2 0.00021 -0.00003 -0.00103 0.00435 0.00456
|
||
|
54 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 10F+1 0.00004 -0.00001 -0.00119 0.00093 -0.00251
|
||
|
56 10F-1 0.00005 0.00013 -0.00174 -0.00148 0.00235
|
||
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 10F+3 -0.00004 0.00002 0.00056 0.00002 -0.00138
|
||
|
60 10F-3 0.00008 0.00014 -0.00317 -0.00018 0.00089
|
||
|
61 3 H 1S -0.00004 0.00012 0.01337 0.08505 -0.02741
|
||
|
62 2S 0.00087 -0.00090 0.00876 0.10234 -0.03610
|
||
|
63 3S 0.00024 -0.00074 0.00064 0.01727 -0.01170
|
||
|
64 4PX 0.00000 -0.00029 0.00077 0.00833 -0.00159
|
||
|
65 4PY 0.00000 0.00011 -0.00119 -0.00200 0.00376
|
||
|
66 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 5PX 0.00034 -0.00041 -0.00240 0.00543 -0.00063
|
||
|
68 5PY 0.00001 0.00001 0.00078 0.00009 0.00196
|
||
|
69 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 6D 0 0.00003 0.00009 0.00025 -0.00081 0.00040
|
||
|
71 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 6D+2 0.00010 -0.00017 -0.00029 0.00128 0.00013
|
||
|
74 6D-2 0.00003 0.00009 -0.00022 -0.00081 0.00182
|
||
|
75 4 H 1S 0.00050 -0.00008 0.08469 -0.06656 0.12926
|
||
|
76 2S 0.00089 -0.00032 0.07482 -0.08031 0.22140
|
||
|
77 3S -0.00014 -0.00002 0.00510 -0.01633 0.04787
|
||
|
78 4PX -0.00022 0.00002 -0.01177 0.00841 -0.01229
|
||
|
79 4PY 0.00011 -0.00004 0.00488 -0.00018 0.00357
|
||
|
80 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 5PX -0.00049 -0.00003 -0.01160 0.01030 -0.02819
|
||
|
82 5PY 0.00015 -0.00004 0.00643 0.00056 0.01218
|
||
|
83 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 6D 0 0.00004 -0.00008 -0.00102 0.00104 -0.00352
|
||
|
85 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
86 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
87 6D+2 -0.00013 -0.00002 0.00168 -0.00256 0.00349
|
||
|
88 6D-2 0.00002 -0.00003 -0.00162 0.00040 -0.00237
|
||
|
89 5 H 1S -0.00003 0.00015 0.01254 0.08076 0.06653
|
||
|
90 2S 0.00053 -0.00088 0.01190 0.09922 0.08863
|
||
|
91 3S 0.00014 -0.00081 0.00184 0.01269 0.02228
|
||
|
92 4PX 0.00001 0.00013 -0.00021 -0.00357 -0.00147
|
||
|
93 4PY -0.00001 0.00013 -0.00095 -0.00237 -0.00170
|
||
|
94 4PZ 0.00000 0.00024 -0.00045 -0.00662 -0.00641
|
||
|
95 5PX -0.00011 0.00019 0.00081 -0.00367 0.00163
|
||
|
96 5PY -0.00008 0.00013 0.00002 -0.00213 0.00188
|
||
|
97 5PZ -0.00010 0.00036 0.00026 -0.00402 -0.00595
|
||
|
98 6D 0 0.00001 -0.00012 -0.00009 0.00056 0.00148
|
||
|
99 6D+1 -0.00001 -0.00014 -0.00028 0.00099 0.00067
|
||
|
100 6D-1 0.00000 -0.00014 0.00010 0.00067 0.00072
|
||
|
101 6D+2 0.00005 -0.00002 -0.00008 0.00008 0.00008
|
||
|
102 6D-2 0.00000 -0.00007 0.00003 0.00041 -0.00012
|
||
|
103 6 H 1S -0.00003 0.00015 0.01254 0.08076 0.06653
|
||
|
104 2S 0.00053 -0.00088 0.01190 0.09922 0.08863
|
||
|
105 3S 0.00014 -0.00081 0.00184 0.01269 0.02228
|
||
|
106 4PX 0.00001 0.00013 -0.00021 -0.00357 -0.00147
|
||
|
107 4PY -0.00001 0.00013 -0.00095 -0.00237 -0.00170
|
||
|
108 4PZ 0.00000 -0.00024 0.00045 0.00662 0.00641
|
||
|
109 5PX -0.00011 0.00019 0.00081 -0.00367 0.00163
|
||
|
110 5PY -0.00008 0.00013 0.00002 -0.00213 0.00188
|
||
|
111 5PZ 0.00010 -0.00036 -0.00026 0.00402 0.00595
|
||
|
112 6D 0 0.00001 -0.00012 -0.00009 0.00056 0.00148
|
||
|
113 6D+1 0.00001 0.00014 0.00028 -0.00099 -0.00067
|
||
|
114 6D-1 0.00000 0.00014 -0.00010 -0.00067 -0.00072
|
||
|
115 6D+2 0.00005 -0.00002 -0.00008 0.00008 0.00008
|
||
|
116 6D-2 0.00000 -0.00007 0.00003 0.00041 -0.00012
|
||
|
6 7 8 9 10
|
||
|
O O O O V
|
||
|
Eigenvalues -- -0.61660 -0.59124 -0.50054 -0.44826 0.13829
|
||
|
1 1 C 1S 0.00000 -0.00052 -0.00727 0.00000 -0.04688
|
||
|
2 2S 0.00000 0.00363 0.02023 0.00000 0.18269
|
||
|
3 3S 0.00000 0.00168 0.00671 0.00000 0.02339
|
||
|
4 4S 0.00000 -0.03673 -0.04636 0.00000 3.15452
|
||
|
5 5PX 0.00000 0.13595 -0.17316 0.00000 0.01699
|
||
|
6 5PY 0.00000 -0.14941 -0.05971 0.00000 0.06505
|
||
|
7 5PZ 0.20003 0.00000 0.00000 -0.13401 0.00000
|
||
|
8 6PX 0.00000 0.17305 -0.20148 0.00000 -0.00157
|
||
|
9 6PY 0.00000 -0.19400 -0.06812 0.00000 0.19926
|
||
|
10 6PZ 0.25441 0.00000 0.00000 -0.13867 0.00000
|
||
|
11 7PX 0.00000 0.09331 -0.07707 0.00000 0.09834
|
||
|
12 7PY 0.00000 -0.06083 0.00968 0.00000 0.33842
|
||
|
13 7PZ 0.10024 0.00000 0.00000 -0.04103 0.00000
|
||
|
14 8D 0 0.00000 -0.00188 -0.01305 0.00000 0.00364
|
||
|
15 8D+1 0.01047 0.00000 0.00000 -0.00998 0.00000
|
||
|
16 8D-1 0.00182 0.00000 0.00000 -0.01968 0.00000
|
||
|
17 8D+2 0.00000 -0.01908 0.00329 0.00000 0.00175
|
||
|
18 8D-2 0.00000 0.00159 -0.01469 0.00000 -0.00127
|
||
|
19 9D 0 0.00000 -0.00596 -0.00753 0.00000 0.00150
|
||
|
20 9D+1 0.02032 0.00000 0.00000 0.00204 0.00000
|
||
|
21 9D-1 -0.00041 0.00000 0.00000 -0.01786 0.00000
|
||
|
22 9D+2 0.00000 -0.02552 0.00516 0.00000 0.03852
|
||
|
23 9D-2 0.00000 -0.00171 -0.01875 0.00000 0.01509
|
||
|
24 10F 0 -0.00336 0.00000 0.00000 -0.00365 0.00000
|
||
|
25 10F+1 0.00000 -0.00167 -0.00103 0.00000 0.01882
|
||
|
26 10F-1 0.00000 0.00234 0.00001 0.00000 0.01248
|
||
|
27 10F+2 -0.00377 0.00000 0.00000 -0.00498 0.00000
|
||
|
28 10F-2 0.00083 0.00000 0.00000 0.00131 0.00000
|
||
|
29 10F+3 0.00000 -0.00160 -0.00292 0.00000 -0.00952
|
||
|
30 10F-3 0.00000 0.00162 -0.00034 0.00000 0.01672
|
||
|
31 2 O 1S 0.00000 0.02679 0.04214 0.00000 -0.03070
|
||
|
32 2S 0.00000 -0.06808 -0.11341 0.00000 0.08017
|
||
|
33 3S 0.00000 -0.02402 -0.03586 0.00000 0.02720
|
||
|
34 4S 0.00000 -0.10049 -0.15574 0.00000 0.39944
|
||
|
35 5PX 0.00000 0.06925 0.19604 0.00000 0.05236
|
||
|
36 5PY 0.00000 0.22589 0.10365 0.00000 -0.03196
|
||
|
37 5PZ 0.19618 0.00000 0.00000 0.30000 0.00000
|
||
|
38 6PX 0.00000 0.08698 0.24207 0.00000 0.10287
|
||
|
39 6PY 0.00000 0.29151 0.13200 0.00000 -0.03707
|
||
|
40 6PZ 0.25164 0.00000 0.00000 0.37751 0.00000
|
||
|
41 7PX 0.00000 0.05837 0.18451 0.00000 0.32114
|
||
|
42 7PY 0.00000 0.19445 0.13595 0.00000 -0.33566
|
||
|
43 7PZ 0.16989 0.00000 0.00000 0.33503 0.00000
|
||
|
44 8D 0 0.00000 -0.00312 -0.00411 0.00000 -0.00048
|
||
|
45 8D+1 0.00252 0.00000 0.00000 0.00345 0.00000
|
||
|
46 8D-1 0.00389 0.00000 0.00000 0.00038 0.00000
|
||
|
47 8D+2 0.00000 -0.00521 0.00260 0.00000 -0.00284
|
||
|
48 8D-2 0.00000 0.00527 -0.00142 0.00000 0.00062
|
||
|
49 9D 0 0.00000 -0.00982 -0.01293 0.00000 -0.00987
|
||
|
50 9D+1 0.00656 0.00000 0.00000 0.01029 0.00000
|
||
|
51 9D-1 0.01352 0.00000 0.00000 0.00688 0.00000
|
||
|
52 9D+2 0.00000 -0.01736 0.00183 0.00000 0.03463
|
||
|
53 9D-2 0.00000 0.01766 0.00372 0.00000 -0.00658
|
||
|
54 10F 0 -0.00328 0.00000 0.00000 -0.00327 0.00000
|
||
|
55 10F+1 0.00000 -0.00044 -0.00161 0.00000 -0.00194
|
||
|
56 10F-1 0.00000 -0.00402 -0.00172 0.00000 0.00104
|
||
|
57 10F+2 -0.00184 0.00000 0.00000 -0.00026 0.00000
|
||
|
58 10F-2 -0.00045 0.00000 0.00000 -0.00144 0.00000
|
||
|
59 10F+3 0.00000 -0.00076 0.00125 0.00000 0.00080
|
||
|
60 10F-3 0.00000 -0.00240 -0.00192 0.00000 -0.00021
|
||
|
61 3 H 1S 0.00000 -0.12275 0.12026 0.00000 0.00749
|
||
|
62 2S 0.00000 -0.17384 0.22812 0.00000 -0.30496
|
||
|
63 3S 0.00000 -0.05908 0.10515 0.00000 -0.81739
|
||
|
64 4PX 0.00000 -0.01058 0.00935 0.00000 0.00554
|
||
|
65 4PY 0.00000 0.00203 -0.00424 0.00000 0.00155
|
||
|
66 4PZ 0.00376 0.00000 0.00000 -0.00183 0.00000
|
||
|
67 5PX 0.00000 -0.00901 0.01787 0.00000 -0.14638
|
||
|
68 5PY 0.00000 -0.00275 -0.00880 0.00000 0.04459
|
||
|
69 5PZ 0.01051 0.00000 0.00000 -0.01043 0.00000
|
||
|
70 6D 0 0.00000 0.00122 -0.00175 0.00000 0.00434
|
||
|
71 6D+1 0.00179 0.00000 0.00000 -0.00121 0.00000
|
||
|
72 6D-1 -0.00048 0.00000 0.00000 -0.00033 0.00000
|
||
|
73 6D+2 0.00000 -0.00204 0.00223 0.00000 -0.00850
|
||
|
74 6D-2 0.00000 0.00057 -0.00209 0.00000 0.00499
|
||
|
75 4 H 1S 0.00000 -0.02295 0.08217 0.00000 -0.01705
|
||
|
76 2S 0.00000 -0.01927 0.14114 0.00000 -0.16687
|
||
|
77 3S 0.00000 -0.03353 0.04588 0.00000 -0.99586
|
||
|
78 4PX 0.00000 0.00404 -0.00568 0.00000 -0.00946
|
||
|
79 4PY 0.00000 0.00652 0.00593 0.00000 0.00407
|
||
|
80 4PZ 0.00568 0.00000 0.00000 0.00856 0.00000
|
||
|
81 5PX 0.00000 0.00464 -0.00515 0.00000 0.12327
|
||
|
82 5PY 0.00000 0.01575 0.01146 0.00000 -0.05830
|
||
|
83 5PZ 0.01735 0.00000 0.00000 0.02622 0.00000
|
||
|
84 6D 0 0.00000 0.00050 -0.00131 0.00000 0.00719
|
||
|
85 6D+1 -0.00301 0.00000 0.00000 -0.00434 0.00000
|
||
|
86 6D-1 0.00145 0.00000 0.00000 0.00065 0.00000
|
||
|
87 6D+2 0.00000 -0.00267 0.00093 0.00000 -0.00469
|
||
|
88 6D-2 0.00000 -0.00189 -0.00257 0.00000 0.00790
|
||
|
89 5 H 1S 0.10706 0.00012 -0.07441 -0.09705 0.01070
|
||
|
90 2S 0.15857 0.00603 -0.12919 -0.20919 -0.25570
|
||
|
91 3S 0.06726 0.00043 -0.07246 -0.11128 -1.15658
|
||
|
92 4PX -0.00551 0.00278 0.00046 0.00423 -0.00510
|
||
|
93 4PY -0.00541 -0.00247 0.00227 0.00333 -0.00287
|
||
|
94 4PZ -0.00615 -0.00022 0.00599 0.00585 -0.01086
|
||
|
95 5PX -0.00688 0.00288 -0.00397 0.01384 0.06356
|
||
|
96 5PY -0.00418 -0.00597 0.00097 0.00829 0.06421
|
||
|
97 5PZ -0.00451 -0.00099 0.01458 0.01673 0.14477
|
||
|
98 6D 0 0.00027 0.00001 -0.00206 -0.00133 -0.00678
|
||
|
99 6D+1 0.00181 -0.00064 -0.00060 -0.00255 -0.00564
|
||
|
100 6D-1 0.00206 0.00115 -0.00099 -0.00153 -0.00581
|
||
|
101 6D+2 0.00027 -0.00092 0.00037 -0.00049 -0.00116
|
||
|
102 6D-2 0.00137 0.00034 -0.00026 -0.00058 -0.00267
|
||
|
103 6 H 1S -0.10706 0.00012 -0.07441 0.09705 0.01070
|
||
|
104 2S -0.15857 0.00603 -0.12919 0.20919 -0.25570
|
||
|
105 3S -0.06726 0.00043 -0.07246 0.11128 -1.15658
|
||
|
106 4PX 0.00551 0.00278 0.00046 -0.00423 -0.00510
|
||
|
107 4PY 0.00541 -0.00247 0.00227 -0.00333 -0.00287
|
||
|
108 4PZ -0.00615 0.00022 -0.00599 0.00585 0.01086
|
||
|
109 5PX 0.00688 0.00288 -0.00397 -0.01384 0.06356
|
||
|
110 5PY 0.00418 -0.00597 0.00097 -0.00829 0.06421
|
||
|
111 5PZ -0.00451 0.00099 -0.01458 0.01673 -0.14477
|
||
|
112 6D 0 -0.00027 0.00001 -0.00206 0.00133 -0.00678
|
||
|
113 6D+1 0.00181 0.00064 0.00060 -0.00255 0.00564
|
||
|
114 6D-1 0.00206 -0.00115 0.00099 -0.00153 0.00581
|
||
|
115 6D+2 -0.00027 -0.00092 0.00037 0.00049 -0.00116
|
||
|
116 6D-2 -0.00137 0.00034 -0.00026 0.00058 -0.00267
|
||
|
11 12 13 14 15
|
||
|
V V V V V
|
||
|
Eigenvalues -- 0.17794 0.22047 0.22361 0.29150 0.38719
|
||
|
1 1 C 1S -0.05311 0.00000 -0.00775 0.02252 0.00252
|
||
|
2 2S 0.17298 0.00000 0.01346 -0.01249 -0.02536
|
||
|
3 3S 0.03606 0.00000 -0.00335 0.01950 -0.00973
|
||
|
4 4S 1.90328 0.00000 0.18113 -0.66878 0.17171
|
||
|
5 5PX -0.02782 0.00000 0.13678 0.00471 -0.08705
|
||
|
6 5PY -0.00045 0.00000 -0.00738 0.04531 -0.00232
|
||
|
7 5PZ 0.00000 -0.14683 0.00000 0.00000 0.00000
|
||
|
8 6PX -0.04374 0.00000 0.40872 0.14380 0.57451
|
||
|
9 6PY 0.03636 0.00000 -0.04150 0.30164 0.05196
|
||
|
10 6PZ 0.00000 -0.38651 0.00000 0.00000 0.00000
|
||
|
11 7PX -0.30257 0.00000 1.80207 0.48320 2.83884
|
||
|
12 7PY 0.30151 0.00000 -0.24680 2.32959 -0.22365
|
||
|
13 7PZ 0.00000 -1.70564 0.00000 0.00000 0.00000
|
||
|
14 8D 0 0.00135 0.00000 0.00048 -0.01954 -0.00293
|
||
|
15 8D+1 0.00000 0.00225 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.00000 -0.00218 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00827 0.00000 0.00756 -0.02808 0.01015
|
||
|
18 8D-2 0.00206 0.00000 0.00246 0.00350 0.01147
|
||
|
19 9D 0 0.01693 0.00000 0.08755 0.22031 0.41674
|
||
|
20 9D+1 0.00000 -0.09864 0.00000 0.00000 0.00000
|
||
|
21 9D-1 0.00000 -0.07508 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00987 0.00000 -0.11399 0.16505 -0.29201
|
||
|
23 9D-2 -0.00151 0.00000 0.08410 0.02468 0.27741
|
||
|
24 10F 0 0.00000 -0.00015 0.00000 0.00000 0.00000
|
||
|
25 10F+1 0.00409 0.00000 -0.00060 0.01060 0.00423
|
||
|
26 10F-1 0.00693 0.00000 0.00608 -0.00729 0.04601
|
||
|
27 10F+2 0.00000 -0.00105 0.00000 0.00000 0.00000
|
||
|
28 10F-2 0.00000 -0.00046 0.00000 0.00000 0.00000
|
||
|
29 10F+3 0.00217 0.00000 0.00393 0.00064 0.02770
|
||
|
30 10F-3 0.00403 0.00000 0.00189 -0.02183 -0.03135
|
||
|
31 2 O 1S 0.04983 0.00000 0.01816 -0.05226 -0.00831
|
||
|
32 2S -0.07374 0.00000 -0.02110 0.02433 0.02485
|
||
|
33 3S -0.02699 0.00000 -0.00690 0.01021 0.01686
|
||
|
34 4S -1.06858 0.00000 -0.45335 1.47689 -0.58572
|
||
|
35 5PX -0.07106 0.00000 -0.03189 -0.05069 -0.02700
|
||
|
36 5PY -0.00793 0.00000 -0.02164 0.10086 -0.04251
|
||
|
37 5PZ 0.00000 0.02593 0.00000 0.00000 0.00000
|
||
|
38 6PX -0.15377 0.00000 -0.04347 -0.02328 -0.09911
|
||
|
39 6PY -0.01652 0.00000 -0.03389 0.17806 -0.03458
|
||
|
40 6PZ 0.00000 0.00568 0.00000 0.00000 0.00000
|
||
|
41 7PX -0.45658 0.00000 -0.25866 -0.34233 -0.84963
|
||
|
42 7PY 0.10084 0.00000 -0.12817 0.99091 -0.00096
|
||
|
43 7PZ 0.00000 0.21260 0.00000 0.00000 0.00000
|
||
|
44 8D 0 -0.00130 0.00000 -0.00154 0.00252 -0.00115
|
||
|
45 8D+1 0.00000 0.00107 0.00000 0.00000 0.00000
|
||
|
46 8D-1 0.00000 -0.00427 0.00000 0.00000 0.00000
|
||
|
47 8D+2 -0.00053 0.00000 -0.00089 0.00689 0.00428
|
||
|
48 8D-2 -0.00280 0.00000 0.00263 0.00134 0.00396
|
||
|
49 9D 0 0.02395 0.00000 0.01093 -0.04538 0.02575
|
||
|
50 9D+1 0.00000 0.00796 0.00000 0.00000 0.00000
|
||
|
51 9D-1 0.00000 -0.00003 0.00000 0.00000 0.00000
|
||
|
52 9D+2 -0.03564 0.00000 0.00774 -0.07019 -0.04991
|
||
|
53 9D-2 0.01945 0.00000 0.01311 -0.01021 0.01705
|
||
|
54 10F 0 0.00000 0.00011 0.00000 0.00000 0.00000
|
||
|
55 10F+1 0.00340 0.00000 0.00041 -0.00104 0.00608
|
||
|
56 10F-1 -0.00080 0.00000 -0.00039 -0.00539 -0.00465
|
||
|
57 10F+2 0.00000 0.00125 0.00000 0.00000 0.00000
|
||
|
58 10F-2 0.00000 0.00049 0.00000 0.00000 0.00000
|
||
|
59 10F+3 -0.00154 0.00000 -0.00153 0.00197 -0.00609
|
||
|
60 10F-3 0.00361 0.00000 0.00382 -0.00789 0.00914
|
||
|
61 3 H 1S -0.00047 0.00000 0.01429 -0.01126 0.03054
|
||
|
62 2S -0.05323 0.00000 0.27393 -0.00661 2.02444
|
||
|
63 3S -1.33901 0.00000 2.76072 0.32221 0.95516
|
||
|
64 4PX 0.01695 0.00000 -0.02090 0.00399 0.03628
|
||
|
65 4PY -0.00617 0.00000 0.00589 0.02167 -0.00231
|
||
|
66 4PZ 0.00000 -0.00965 0.00000 0.00000 0.00000
|
||
|
67 5PX -0.11614 0.00000 0.22018 0.02869 0.41519
|
||
|
68 5PY 0.01642 0.00000 -0.07863 -0.08329 -0.21044
|
||
|
69 5PZ 0.00000 0.02857 0.00000 0.00000 0.00000
|
||
|
70 6D 0 0.00403 0.00000 -0.00615 -0.00950 -0.02402
|
||
|
71 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 6D-1 0.00000 0.00102 0.00000 0.00000 0.00000
|
||
|
73 6D+2 -0.00372 0.00000 0.00942 0.00065 0.02618
|
||
|
74 6D-2 0.00170 0.00000 -0.00741 0.00019 -0.02040
|
||
|
75 4 H 1S 0.02947 0.00000 -0.00348 -0.00415 -0.02660
|
||
|
76 2S 0.27858 0.00000 0.08381 -0.02578 0.82887
|
||
|
77 3S 1.43496 0.00000 0.08615 1.20173 -0.63863
|
||
|
78 4PX 0.00820 0.00000 0.00413 0.01526 -0.01640
|
||
|
79 4PY -0.00526 0.00000 0.00362 -0.00266 0.01307
|
||
|
80 4PZ 0.00000 0.00090 0.00000 0.00000 0.00000
|
||
|
81 5PX -0.20591 0.00000 -0.05572 -0.02357 -0.21845
|
||
|
82 5PY 0.05789 0.00000 -0.00495 0.01077 0.09683
|
||
|
83 5PZ 0.00000 0.01033 0.00000 0.00000 0.00000
|
||
|
84 6D 0 -0.01117 0.00000 -0.00228 0.00191 -0.01367
|
||
|
85 6D+1 0.00000 0.00082 0.00000 0.00000 0.00000
|
||
|
86 6D-1 0.00000 0.00040 0.00000 0.00000 0.00000
|
||
|
87 6D+2 0.01526 0.00000 0.00354 -0.00866 0.01579
|
||
|
88 6D-2 -0.01038 0.00000 -0.00090 -0.00202 -0.01796
|
||
|
89 5 H 1S -0.00576 0.00756 -0.00724 -0.01192 -0.00884
|
||
|
90 2S -0.05893 0.10011 -0.08696 -0.36942 -0.97198
|
||
|
91 3S -0.72663 2.41824 -1.36712 -0.66166 -0.38176
|
||
|
92 4PX -0.00516 0.01291 0.00445 -0.00019 0.02200
|
||
|
93 4PY -0.00271 0.01250 -0.00940 0.01810 0.00112
|
||
|
94 4PZ -0.00612 0.01495 -0.01265 -0.00442 0.00844
|
||
|
95 5PX 0.05392 -0.08477 0.01883 0.05574 0.10185
|
||
|
96 5PY 0.00758 -0.09163 0.05446 0.02026 0.13703
|
||
|
97 5PZ 0.05704 -0.13507 0.09961 0.07434 0.18320
|
||
|
98 6D 0 -0.00121 0.00433 -0.00343 0.00020 -0.00919
|
||
|
99 6D+1 -0.00394 0.00606 -0.00476 -0.00147 -0.01560
|
||
|
100 6D-1 -0.00111 0.00618 -0.00207 -0.00757 -0.00650
|
||
|
101 6D+2 -0.00051 -0.00071 0.00127 -0.00260 0.00340
|
||
|
102 6D-2 -0.00128 0.00243 -0.00300 -0.00583 -0.01474
|
||
|
103 6 H 1S -0.00576 -0.00756 -0.00724 -0.01192 -0.00884
|
||
|
104 2S -0.05893 -0.10011 -0.08696 -0.36942 -0.97198
|
||
|
105 3S -0.72663 -2.41824 -1.36712 -0.66166 -0.38176
|
||
|
106 4PX -0.00516 -0.01291 0.00445 -0.00019 0.02200
|
||
|
107 4PY -0.00271 -0.01250 -0.00940 0.01810 0.00112
|
||
|
108 4PZ 0.00612 0.01495 0.01265 0.00442 -0.00844
|
||
|
109 5PX 0.05392 0.08477 0.01883 0.05574 0.10185
|
||
|
110 5PY 0.00758 0.09163 0.05446 0.02026 0.13703
|
||
|
111 5PZ -0.05704 -0.13507 -0.09961 -0.07434 -0.18320
|
||
|
112 6D 0 -0.00121 -0.00433 -0.00343 0.00020 -0.00919
|
||
|
113 6D+1 0.00394 0.00606 0.00476 0.00147 0.01560
|
||
|
114 6D-1 0.00111 0.00618 0.00207 0.00757 0.00650
|
||
|
115 6D+2 -0.00051 0.00071 0.00127 -0.00260 0.00340
|
||
|
116 6D-2 -0.00128 -0.00243 -0.00300 -0.00583 -0.01474
|
||
|
16 17 18 19 20
|
||
|
V V V V V
|
||
|
Eigenvalues -- 0.40532 0.54481 0.58343 0.62016 0.62446
|
||
|
1 1 C 1S 0.00000 0.05541 -0.01945 0.00000 0.10493
|
||
|
2 2S 0.00000 -0.22122 0.16564 0.00000 -0.18646
|
||
|
3 3S 0.00000 -0.10004 0.06571 0.00000 -0.15220
|
||
|
4 4S 0.00000 1.60765 0.38804 0.00000 6.82714
|
||
|
5 5PX 0.00000 -0.09329 -0.09822 0.00000 0.16406
|
||
|
6 5PY 0.00000 0.16566 -0.27900 0.00000 -0.10992
|
||
|
7 5PZ -0.07191 0.00000 0.00000 -0.29191 0.00000
|
||
|
8 6PX 0.00000 0.00174 0.14920 0.00000 -0.34202
|
||
|
9 6PY 0.00000 0.46454 -0.15493 0.00000 0.14507
|
||
|
10 6PZ 0.61625 0.00000 0.00000 0.45342 0.00000
|
||
|
11 7PX 0.00000 0.66465 0.97130 0.00000 -1.71210
|
||
|
12 7PY 0.00000 -0.68666 1.29298 0.00000 1.04143
|
||
|
13 7PZ 2.84392 0.00000 0.00000 2.57282 0.00000
|
||
|
14 8D 0 0.00000 0.02002 0.02332 0.00000 -0.01114
|
||
|
15 8D+1 -0.00470 0.00000 0.00000 0.03954 0.00000
|
||
|
16 8D-1 0.00299 0.00000 0.00000 0.02995 0.00000
|
||
|
17 8D+2 0.00000 0.00237 -0.00823 0.00000 0.03026
|
||
|
18 8D-2 0.00000 0.02743 0.02141 0.00000 -0.01167
|
||
|
19 9D 0 0.00000 0.00902 0.41936 0.00000 -0.23587
|
||
|
20 9D+1 0.43774 0.00000 0.00000 0.65470 0.00000
|
||
|
21 9D-1 0.47417 0.00000 0.00000 0.67727 0.00000
|
||
|
22 9D+2 0.00000 -0.18921 0.29650 0.00000 0.54127
|
||
|
23 9D-2 0.00000 0.06607 0.26186 0.00000 -0.33584
|
||
|
24 10F 0 0.01580 0.00000 0.00000 0.01353 0.00000
|
||
|
25 10F+1 0.00000 0.02728 0.01580 0.00000 0.07996
|
||
|
26 10F-1 0.00000 0.02874 -0.00851 0.00000 0.02266
|
||
|
27 10F+2 0.01098 0.00000 0.00000 0.00973 0.00000
|
||
|
28 10F-2 0.06285 0.00000 0.00000 0.04416 0.00000
|
||
|
29 10F+3 0.00000 0.00259 0.00957 0.00000 -0.04880
|
||
|
30 10F-3 0.00000 0.02948 -0.02821 0.00000 0.05757
|
||
|
31 2 O 1S 0.00000 0.00909 0.03478 0.00000 0.03197
|
||
|
32 2S 0.00000 0.05177 -0.18477 0.00000 -0.04573
|
||
|
33 3S 0.00000 0.02656 -0.06293 0.00000 -0.00584
|
||
|
34 4S 0.00000 -1.14230 1.58850 0.00000 -0.73629
|
||
|
35 5PX 0.00000 -0.06397 -0.08378 0.00000 -0.02055
|
||
|
36 5PY 0.00000 0.13274 -0.13493 0.00000 0.00600
|
||
|
37 5PZ -0.07901 0.00000 0.00000 -0.00904 0.00000
|
||
|
38 6PX 0.00000 -0.14982 -0.02339 0.00000 -0.05475
|
||
|
39 6PY 0.00000 0.12199 -0.12409 0.00000 0.05362
|
||
|
40 6PZ -0.06369 0.00000 0.00000 -0.03511 0.00000
|
||
|
41 7PX 0.00000 -0.69795 0.27414 0.00000 -0.21843
|
||
|
42 7PY 0.00000 0.20109 0.30362 0.00000 -0.47327
|
||
|
43 7PZ -0.37510 0.00000 0.00000 -0.01460 0.00000
|
||
|
44 8D 0 0.00000 -0.00415 0.00062 0.00000 -0.00445
|
||
|
45 8D+1 0.00154 0.00000 0.00000 0.00325 0.00000
|
||
|
46 8D-1 0.00298 0.00000 0.00000 -0.00651 0.00000
|
||
|
47 8D+2 0.00000 0.01716 -0.00215 0.00000 0.00320
|
||
|
48 8D-2 0.00000 -0.00643 -0.01113 0.00000 0.00523
|
||
|
49 9D 0 0.00000 0.05852 -0.11944 0.00000 0.03863
|
||
|
50 9D+1 -0.03162 0.00000 0.00000 -0.00977 0.00000
|
||
|
51 9D-1 0.00124 0.00000 0.00000 -0.02117 0.00000
|
||
|
52 9D+2 0.00000 0.01486 -0.03432 0.00000 -0.00005
|
||
|
53 9D-2 0.00000 0.01144 -0.04757 0.00000 0.00927
|
||
|
54 10F 0 -0.00025 0.00000 0.00000 0.00114 0.00000
|
||
|
55 10F+1 0.00000 0.00960 -0.00301 0.00000 0.00382
|
||
|
56 10F-1 0.00000 -0.00234 -0.00573 0.00000 0.00372
|
||
|
57 10F+2 -0.00177 0.00000 0.00000 0.00027 0.00000
|
||
|
58 10F-2 -0.00271 0.00000 0.00000 -0.00140 0.00000
|
||
|
59 10F+3 0.00000 -0.00144 0.00424 0.00000 -0.00418
|
||
|
60 10F-3 0.00000 0.01470 -0.00904 0.00000 0.00618
|
||
|
61 3 H 1S 0.00000 -0.05008 -0.04389 0.00000 0.11288
|
||
|
62 2S 0.00000 -0.30510 0.05264 0.00000 -1.84301
|
||
|
63 3S 0.00000 0.52506 0.83079 0.00000 -3.01697
|
||
|
64 4PX 0.00000 -0.01311 -0.00122 0.00000 -0.00664
|
||
|
65 4PY 0.00000 0.00424 0.01723 0.00000 0.00881
|
||
|
66 4PZ 0.01752 0.00000 0.00000 0.01956 0.00000
|
||
|
67 5PX 0.00000 0.04596 0.17500 0.00000 -1.17100
|
||
|
68 5PY 0.00000 -0.07145 -0.23897 0.00000 0.27938
|
||
|
69 5PZ -0.00939 0.00000 0.00000 -0.27187 0.00000
|
||
|
70 6D 0 0.00000 0.00430 -0.01412 0.00000 0.03516
|
||
|
71 6D+1 -0.00316 0.00000 0.00000 -0.01449 0.00000
|
||
|
72 6D-1 -0.01344 0.00000 0.00000 -0.01028 0.00000
|
||
|
73 6D+2 0.00000 -0.00664 0.00939 0.00000 -0.05893
|
||
|
74 6D-2 0.00000 -0.00368 -0.00891 0.00000 0.03547
|
||
|
75 4 H 1S 0.00000 0.09891 0.06602 0.00000 0.00801
|
||
|
76 2S 0.00000 1.43422 0.01759 0.00000 0.46504
|
||
|
77 3S 0.00000 -0.75689 -0.44342 0.00000 -0.09511
|
||
|
78 4PX 0.00000 -0.03903 0.00060 0.00000 -0.01634
|
||
|
79 4PY 0.00000 0.02295 0.00821 0.00000 -0.00308
|
||
|
80 4PZ 0.00655 0.00000 0.00000 -0.00347 0.00000
|
||
|
81 5PX 0.00000 0.05704 0.37276 0.00000 0.03714
|
||
|
82 5PY 0.00000 0.00867 -0.33693 0.00000 0.15927
|
||
|
83 5PZ -0.03009 0.00000 0.00000 0.07765 0.00000
|
||
|
84 6D 0 0.00000 -0.00410 0.01250 0.00000 -0.00502
|
||
|
85 6D+1 -0.00180 0.00000 0.00000 -0.00352 0.00000
|
||
|
86 6D-1 -0.00588 0.00000 0.00000 -0.00356 0.00000
|
||
|
87 6D+2 0.00000 0.01988 -0.01882 0.00000 0.00299
|
||
|
88 6D-2 0.00000 -0.01109 0.02297 0.00000 -0.00812
|
||
|
89 5 H 1S -0.02402 0.04296 0.05248 0.09797 0.02199
|
||
|
90 2S -1.77984 -0.18347 -0.32634 -0.79800 -0.77384
|
||
|
91 3S -0.97326 -0.51159 -0.82000 -2.25171 -0.65616
|
||
|
92 4PX 0.00694 0.00426 0.00102 -0.01149 -0.00596
|
||
|
93 4PY 0.00166 -0.00897 0.00295 -0.00106 0.00943
|
||
|
94 4PZ 0.02906 0.00333 -0.01098 0.00042 0.01048
|
||
|
95 5PX 0.18832 0.04758 0.08194 0.49389 0.26176
|
||
|
96 5PY 0.20735 0.21673 0.05838 0.30291 0.08692
|
||
|
97 5PZ 0.35081 0.18903 0.34429 0.61086 0.22655
|
||
|
98 6D 0 -0.01750 -0.01154 -0.01267 -0.01947 -0.00826
|
||
|
99 6D+1 -0.02747 -0.01277 -0.00368 -0.03473 -0.01684
|
||
|
100 6D-1 -0.02238 -0.01319 -0.01101 -0.02721 -0.01615
|
||
|
101 6D+2 -0.00085 0.00160 0.00031 -0.00762 -0.00848
|
||
|
102 6D-2 -0.00423 -0.00408 -0.00498 -0.01063 -0.00455
|
||
|
103 6 H 1S 0.02402 0.04296 0.05248 -0.09797 0.02199
|
||
|
104 2S 1.77984 -0.18347 -0.32634 0.79800 -0.77384
|
||
|
105 3S 0.97326 -0.51159 -0.82000 2.25171 -0.65616
|
||
|
106 4PX -0.00694 0.00426 0.00102 0.01149 -0.00596
|
||
|
107 4PY -0.00166 -0.00897 0.00295 0.00106 0.00943
|
||
|
108 4PZ 0.02906 -0.00333 0.01098 0.00042 -0.01048
|
||
|
109 5PX -0.18832 0.04758 0.08194 -0.49389 0.26176
|
||
|
110 5PY -0.20735 0.21673 0.05838 -0.30291 0.08692
|
||
|
111 5PZ 0.35081 -0.18903 -0.34429 0.61086 -0.22655
|
||
|
112 6D 0 0.01750 -0.01154 -0.01267 0.01947 -0.00826
|
||
|
113 6D+1 -0.02747 0.01277 0.00368 -0.03473 0.01684
|
||
|
114 6D-1 -0.02238 0.01319 0.01101 -0.02721 0.01615
|
||
|
115 6D+2 0.00085 0.00160 0.00031 0.00762 -0.00848
|
||
|
116 6D-2 0.00423 -0.00408 -0.00498 0.01063 -0.00455
|
||
|
21 22 23 24 25
|
||
|
V V V V V
|
||
|
Eigenvalues -- 0.63664 0.68960 0.70115 0.72019 0.83162
|
||
|
1 1 C 1S 0.11263 0.01461 -0.03748 0.00000 -0.01622
|
||
|
2 2S -0.27987 -0.00177 0.07032 0.00000 -0.00980
|
||
|
3 3S -0.10129 -0.06911 -0.07541 0.00000 0.01154
|
||
|
4 4S 2.38860 3.22304 4.07118 0.00000 -0.23262
|
||
|
5 5PX -0.12094 -0.16428 -0.07680 0.00000 0.00772
|
||
|
6 5PY 0.00692 -0.03782 -0.00200 0.00000 -0.04509
|
||
|
7 5PZ 0.00000 0.00000 0.00000 -0.08555 0.00000
|
||
|
8 6PX 0.20850 0.22556 0.02454 0.00000 0.04442
|
||
|
9 6PY 0.52509 -0.56049 0.19991 0.00000 0.89922
|
||
|
10 6PZ 0.00000 0.00000 0.00000 -0.16184 0.00000
|
||
|
11 7PX 1.25164 1.25471 0.82916 0.00000 -0.37974
|
||
|
12 7PY 0.27909 0.16157 0.04606 0.00000 1.53641
|
||
|
13 7PZ 0.00000 0.00000 0.00000 0.03943 0.00000
|
||
|
14 8D 0 0.02813 -0.00204 0.01501 0.00000 0.01409
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00062 0.00000
|
||
|
16 8D-1 0.00000 0.00000 0.00000 0.02456 0.00000
|
||
|
17 8D+2 0.00599 -0.01429 -0.00147 0.00000 0.02690
|
||
|
18 8D-2 -0.00231 0.02140 -0.00831 0.00000 0.00819
|
||
|
19 9D 0 0.37926 0.29330 0.17854 0.00000 0.39708
|
||
|
20 9D+1 0.00000 0.00000 0.00000 -0.07470 0.00000
|
||
|
21 9D-1 0.00000 0.00000 0.00000 -0.06892 0.00000
|
||
|
22 9D+2 -0.14162 -0.46124 0.02724 0.00000 0.62785
|
||
|
23 9D-2 0.40191 0.01284 0.12380 0.00000 -0.11073
|
||
|
24 10F 0 0.00000 0.00000 0.00000 0.00742 0.00000
|
||
|
25 10F+1 0.03049 0.02110 0.06069 0.00000 0.04429
|
||
|
26 10F-1 0.04875 0.03863 0.03855 0.00000 -0.01683
|
||
|
27 10F+2 0.00000 0.00000 0.00000 0.01144 0.00000
|
||
|
28 10F-2 0.00000 0.00000 0.00000 -0.00653 0.00000
|
||
|
29 10F+3 -0.00297 0.00333 -0.03292 0.00000 -0.00831
|
||
|
30 10F-3 0.01988 0.01757 0.02412 0.00000 -0.01909
|
||
|
31 2 O 1S -0.04189 0.02448 0.03924 0.00000 -0.03998
|
||
|
32 2S 0.17181 -0.01882 -0.09430 0.00000 0.05351
|
||
|
33 3S 0.03523 0.01943 -0.03509 0.00000 0.01661
|
||
|
34 4S 0.61733 -2.70802 0.32224 0.00000 -0.04736
|
||
|
35 5PX 0.00716 0.20594 -0.06927 0.00000 0.09883
|
||
|
36 5PY 0.04623 0.02805 -0.04890 0.00000 -0.20398
|
||
|
37 5PZ 0.00000 0.00000 0.00000 0.16123 0.00000
|
||
|
38 6PX 0.06868 0.17501 0.01828 0.00000 -0.07571
|
||
|
39 6PY -0.02319 0.18609 -0.11317 0.00000 -0.33704
|
||
|
40 6PZ 0.00000 0.00000 0.00000 0.40070 0.00000
|
||
|
41 7PX 0.81837 -1.48481 0.70589 0.00000 -1.23391
|
||
|
42 7PY 0.14842 -1.03518 -0.86944 0.00000 2.33582
|
||
|
43 7PZ 0.00000 0.00000 0.00000 -0.37336 0.00000
|
||
|
44 8D 0 0.01354 -0.01601 0.00290 0.00000 0.00868
|
||
|
45 8D+1 0.00000 0.00000 0.00000 0.00013 0.00000
|
||
|
46 8D-1 0.00000 0.00000 0.00000 0.00491 0.00000
|
||
|
47 8D+2 -0.00364 -0.00959 -0.00522 0.00000 0.03473
|
||
|
48 8D-2 -0.00047 0.00702 0.00764 0.00000 -0.00572
|
||
|
49 9D 0 -0.02434 0.14901 -0.01973 0.00000 0.01644
|
||
|
50 9D+1 0.00000 0.00000 0.00000 -0.02970 0.00000
|
||
|
51 9D-1 0.00000 0.00000 0.00000 -0.07362 0.00000
|
||
|
52 9D+2 0.07510 -0.03381 0.08502 0.00000 -0.28354
|
||
|
53 9D-2 0.00742 0.01724 -0.05262 0.00000 0.09430
|
||
|
54 10F 0 0.00000 0.00000 0.00000 0.00064 0.00000
|
||
|
55 10F+1 -0.00749 0.00764 -0.00633 0.00000 0.01204
|
||
|
56 10F-1 0.00096 0.00530 0.00671 0.00000 -0.01392
|
||
|
57 10F+2 0.00000 0.00000 0.00000 0.00335 0.00000
|
||
|
58 10F-2 0.00000 0.00000 0.00000 -0.00491 0.00000
|
||
|
59 10F+3 0.00691 -0.00552 0.00302 0.00000 -0.00891
|
||
|
60 10F-3 -0.00426 0.01591 -0.00591 0.00000 0.00127
|
||
|
61 3 H 1S 0.02384 -0.04283 -0.05395 0.00000 -0.01950
|
||
|
62 2S 0.54242 0.01300 -0.97610 0.00000 -0.85638
|
||
|
63 3S 0.53049 0.64536 0.39552 0.00000 -0.38913
|
||
|
64 4PX 0.00175 0.00118 -0.03591 0.00000 -0.00792
|
||
|
65 4PY -0.01553 0.01772 -0.00908 0.00000 0.01864
|
||
|
66 4PZ 0.00000 0.00000 0.00000 -0.02820 0.00000
|
||
|
67 5PX 0.07940 0.28577 0.21271 0.00000 -0.25258
|
||
|
68 5PY 0.16293 -0.37628 0.26235 0.00000 -0.19014
|
||
|
69 5PZ 0.00000 0.00000 0.00000 0.31993 0.00000
|
||
|
70 6D 0 0.00232 -0.01459 0.00494 0.00000 0.00846
|
||
|
71 6D+1 0.00000 0.00000 0.00000 0.00900 0.00000
|
||
|
72 6D-1 0.00000 0.00000 0.00000 0.01331 0.00000
|
||
|
73 6D+2 0.00283 0.00690 -0.00220 0.00000 -0.02131
|
||
|
74 6D-2 0.00247 -0.01939 0.01381 0.00000 0.00815
|
||
|
75 4 H 1S -0.04099 -0.05744 -0.00151 0.00000 -0.03000
|
||
|
76 2S -1.40388 1.13611 -0.85105 0.00000 1.11447
|
||
|
77 3S 0.40427 0.40484 -0.80582 0.00000 1.53533
|
||
|
78 4PX 0.02939 -0.00154 0.01128 0.00000 -0.04056
|
||
|
79 4PY -0.00555 0.00372 -0.02109 0.00000 0.00849
|
||
|
80 4PZ 0.00000 0.00000 0.00000 0.02923 0.00000
|
||
|
81 5PX 0.09718 -0.87243 0.53181 0.00000 -0.79573
|
||
|
82 5PY -0.10483 0.35594 0.07414 0.00000 0.31942
|
||
|
83 5PZ 0.00000 0.00000 0.00000 -0.22758 0.00000
|
||
|
84 6D 0 0.01782 -0.03695 0.02338 0.00000 -0.02925
|
||
|
85 6D+1 0.00000 0.00000 0.00000 -0.00400 0.00000
|
||
|
86 6D-1 0.00000 0.00000 0.00000 -0.00902 0.00000
|
||
|
87 6D+2 -0.00452 0.03407 -0.03441 0.00000 0.05423
|
||
|
88 6D-2 0.01912 -0.04567 0.02041 0.00000 -0.03741
|
||
|
89 5 H 1S 0.07804 0.02143 -0.03130 0.02589 -0.00013
|
||
|
90 2S -0.44039 -0.58113 -1.43918 0.29218 -0.52268
|
||
|
91 3S -1.38991 -1.07365 -0.58962 -0.22813 -0.25388
|
||
|
92 4PX 0.00935 -0.00418 0.02383 0.01751 0.00468
|
||
|
93 4PY 0.00344 -0.00436 0.01751 -0.03786 0.01417
|
||
|
94 4PZ -0.01409 0.01138 0.01082 -0.00580 0.01075
|
||
|
95 5PX 0.16067 0.21214 -0.08420 -0.22505 0.06910
|
||
|
96 5PY 0.12218 0.25482 -0.00356 0.47877 0.01232
|
||
|
97 5PZ 0.68419 0.12442 0.31074 0.01907 0.10695
|
||
|
98 6D 0 -0.03371 0.00580 -0.02389 0.00281 -0.00618
|
||
|
99 6D+1 -0.02280 -0.01506 -0.01091 0.00206 -0.01123
|
||
|
100 6D-1 -0.01305 -0.01173 -0.01297 -0.00750 -0.01612
|
||
|
101 6D+2 -0.00215 0.00277 -0.00076 0.01595 -0.00611
|
||
|
102 6D-2 -0.01574 -0.00810 -0.01308 -0.00820 -0.00784
|
||
|
103 6 H 1S 0.07804 0.02143 -0.03130 -0.02589 -0.00013
|
||
|
104 2S -0.44039 -0.58113 -1.43918 -0.29218 -0.52268
|
||
|
105 3S -1.38991 -1.07365 -0.58962 0.22813 -0.25388
|
||
|
106 4PX 0.00935 -0.00418 0.02383 -0.01751 0.00468
|
||
|
107 4PY 0.00344 -0.00436 0.01751 0.03786 0.01417
|
||
|
108 4PZ 0.01409 -0.01138 -0.01082 -0.00580 -0.01075
|
||
|
109 5PX 0.16067 0.21214 -0.08420 0.22505 0.06910
|
||
|
110 5PY 0.12218 0.25482 -0.00356 -0.47877 0.01232
|
||
|
111 5PZ -0.68419 -0.12442 -0.31074 0.01907 -0.10695
|
||
|
112 6D 0 -0.03371 0.00580 -0.02389 -0.00281 -0.00618
|
||
|
113 6D+1 0.02280 0.01506 0.01091 0.00206 0.01123
|
||
|
114 6D-1 0.01305 0.01173 0.01297 -0.00750 0.01612
|
||
|
115 6D+2 -0.00215 0.00277 -0.00076 -0.01595 -0.00611
|
||
|
116 6D-2 -0.01574 -0.00810 -0.01308 0.00820 -0.00784
|
||
|
26 27 28 29 30
|
||
|
V V V V V
|
||
|
Eigenvalues -- 0.86581 0.87036 0.92828 1.06697 1.09880
|
||
|
1 1 C 1S 0.00674 0.00000 0.00000 0.00000 0.00079
|
||
|
2 2S -0.06609 0.00000 0.00000 0.00000 0.04189
|
||
|
3 3S -0.09573 0.00000 0.00000 0.00000 0.04694
|
||
|
4 4S 3.13275 0.00000 0.00000 0.00000 -1.01443
|
||
|
5 5PX 0.01310 0.00000 0.00000 0.00000 -0.05960
|
||
|
6 5PY 0.03517 0.00000 0.00000 0.00000 -0.00829
|
||
|
7 5PZ 0.00000 -0.05475 0.03619 0.00123 0.00000
|
||
|
8 6PX -0.03263 0.00000 0.00000 0.00000 -0.60934
|
||
|
9 6PY 0.65490 0.00000 0.00000 0.00000 -0.09492
|
||
|
10 6PZ 0.00000 -0.24094 0.01813 -0.08339 0.00000
|
||
|
11 7PX -0.31870 0.00000 0.00000 0.00000 -1.07431
|
||
|
12 7PY -0.32088 0.00000 0.00000 0.00000 -0.06212
|
||
|
13 7PZ 0.00000 0.76649 -1.20223 -0.08874 0.00000
|
||
|
14 8D 0 -0.00126 0.00000 0.00000 0.00000 -0.01435
|
||
|
15 8D+1 0.00000 0.01309 0.02321 0.00192 0.00000
|
||
|
16 8D-1 0.00000 0.00528 -0.01227 -0.00109 0.00000
|
||
|
17 8D+2 0.01654 0.00000 0.00000 0.00000 -0.00161
|
||
|
18 8D-2 -0.00655 0.00000 0.00000 0.00000 -0.00409
|
||
|
19 9D 0 0.24928 0.00000 0.00000 0.00000 -0.46220
|
||
|
20 9D+1 0.00000 -0.21539 -0.55547 -0.16946 0.00000
|
||
|
21 9D-1 0.00000 -0.57373 0.37359 -0.05760 0.00000
|
||
|
22 9D+2 -0.03396 0.00000 0.00000 0.00000 0.46444
|
||
|
23 9D-2 0.68429 0.00000 0.00000 0.00000 -0.31754
|
||
|
24 10F 0 0.00000 -0.02102 0.00271 0.06117 0.00000
|
||
|
25 10F+1 0.06288 0.00000 0.00000 0.00000 -0.00674
|
||
|
26 10F-1 0.06155 0.00000 0.00000 0.00000 -0.06818
|
||
|
27 10F+2 0.00000 -0.01696 0.01625 -0.04629 0.00000
|
||
|
28 10F-2 0.00000 -0.02602 -0.00170 -0.01676 0.00000
|
||
|
29 10F+3 0.01269 0.00000 0.00000 0.00000 0.00311
|
||
|
30 10F-3 0.03659 0.00000 0.00000 0.00000 0.01841
|
||
|
31 2 O 1S -0.00179 0.00000 0.00000 0.00000 0.00165
|
||
|
32 2S -0.00147 0.00000 0.00000 0.00000 -0.03344
|
||
|
33 3S -0.01521 0.00000 0.00000 0.00000 -0.04192
|
||
|
34 4S 1.14801 0.00000 0.00000 0.00000 2.52385
|
||
|
35 5PX -0.02792 0.00000 0.00000 0.00000 -0.06908
|
||
|
36 5PY 0.02185 0.00000 0.00000 0.00000 -0.03004
|
||
|
37 5PZ 0.00000 0.10978 -0.11430 -0.00733 0.00000
|
||
|
38 6PX 0.07863 0.00000 0.00000 0.00000 0.07172
|
||
|
39 6PY -0.06485 0.00000 0.00000 0.00000 -0.11768
|
||
|
40 6PZ 0.00000 0.39117 -0.43086 -0.03307 0.00000
|
||
|
41 7PX 2.09635 0.00000 0.00000 0.00000 2.01326
|
||
|
42 7PY -0.08817 0.00000 0.00000 0.00000 -0.78084
|
||
|
43 7PZ 0.00000 -0.66760 1.76227 0.10111 0.00000
|
||
|
44 8D 0 0.01585 0.00000 0.00000 0.00000 0.01054
|
||
|
45 8D+1 0.00000 -0.01198 -0.02518 -0.00095 0.00000
|
||
|
46 8D-1 0.00000 0.01963 -0.00764 0.00072 0.00000
|
||
|
47 8D+2 -0.01650 0.00000 0.00000 0.00000 -0.00449
|
||
|
48 8D-2 -0.02102 0.00000 0.00000 0.00000 0.02335
|
||
|
49 9D 0 -0.05170 0.00000 0.00000 0.00000 -0.14257
|
||
|
50 9D+1 0.00000 0.01330 0.02216 -0.03363 0.00000
|
||
|
51 9D-1 0.00000 -0.00721 -0.02328 -0.00133 0.00000
|
||
|
52 9D+2 0.18101 0.00000 0.00000 0.00000 0.10875
|
||
|
53 9D-2 -0.01475 0.00000 0.00000 0.00000 -0.17748
|
||
|
54 10F 0 0.00000 0.00085 -0.01433 -0.00118 0.00000
|
||
|
55 10F+1 -0.01578 0.00000 0.00000 0.00000 -0.01356
|
||
|
56 10F-1 0.00014 0.00000 0.00000 0.00000 0.00314
|
||
|
57 10F+2 0.00000 0.00937 0.00624 0.00071 0.00000
|
||
|
58 10F-2 0.00000 -0.00165 -0.00825 -0.00080 0.00000
|
||
|
59 10F+3 0.01222 0.00000 0.00000 0.00000 0.00923
|
||
|
60 10F-3 -0.00245 0.00000 0.00000 0.00000 -0.02108
|
||
|
61 3 H 1S 0.00603 0.00000 0.00000 0.00000 0.02006
|
||
|
62 2S -0.53009 0.00000 0.00000 0.00000 -1.01015
|
||
|
63 3S -0.37182 0.00000 0.00000 0.00000 -0.09032
|
||
|
64 4PX -0.00010 0.00000 0.00000 0.00000 -0.00660
|
||
|
65 4PY 0.01183 0.00000 0.00000 0.00000 0.04700
|
||
|
66 4PZ 0.00000 0.01681 0.01682 -0.04979 0.00000
|
||
|
67 5PX -0.22088 0.00000 0.00000 0.00000 -0.38514
|
||
|
68 5PY -0.04827 0.00000 0.00000 0.00000 -0.57061
|
||
|
69 5PZ 0.00000 -0.29321 -0.33562 0.70857 0.00000
|
||
|
70 6D 0 0.01270 0.00000 0.00000 0.00000 0.00934
|
||
|
71 6D+1 0.00000 -0.01280 -0.03479 0.00569 0.00000
|
||
|
72 6D-1 0.00000 0.00488 -0.00003 -0.01688 0.00000
|
||
|
73 6D+2 -0.01767 0.00000 0.00000 0.00000 -0.01679
|
||
|
74 6D-2 0.01985 0.00000 0.00000 0.00000 -0.00521
|
||
|
75 4 H 1S 0.00962 0.00000 0.00000 0.00000 -0.03507
|
||
|
76 2S -2.02641 0.00000 0.00000 0.00000 -2.52167
|
||
|
77 3S -0.44789 0.00000 0.00000 0.00000 -0.14187
|
||
|
78 4PX 0.04448 0.00000 0.00000 0.00000 0.03205
|
||
|
79 4PY 0.01688 0.00000 0.00000 0.00000 -0.05525
|
||
|
80 4PZ 0.00000 0.04939 0.06020 0.00342 0.00000
|
||
|
81 5PX 0.38318 0.00000 0.00000 0.00000 1.14900
|
||
|
82 5PY -0.77365 0.00000 0.00000 0.00000 0.50212
|
||
|
83 5PZ 0.00000 -0.67956 -0.95991 -0.07692 0.00000
|
||
|
84 6D 0 0.03650 0.00000 0.00000 0.00000 0.04822
|
||
|
85 6D+1 0.00000 0.01335 0.04024 -0.00191 0.00000
|
||
|
86 6D-1 0.00000 0.00848 -0.03156 0.00474 0.00000
|
||
|
87 6D+2 -0.00793 0.00000 0.00000 0.00000 -0.07203
|
||
|
88 6D-2 0.05762 0.00000 0.00000 0.00000 0.03180
|
||
|
89 5 H 1S -0.01989 0.00686 0.01186 -0.00185 -0.00405
|
||
|
90 2S -1.20147 0.33131 0.28509 0.17015 0.86889
|
||
|
91 3S -0.19272 -0.42889 0.54560 0.01559 0.25345
|
||
|
92 4PX 0.00011 -0.01653 -0.00352 -0.05084 -0.00109
|
||
|
93 4PY -0.00372 0.00180 -0.00976 -0.00666 -0.02893
|
||
|
94 4PZ 0.03540 -0.01886 -0.00883 0.02327 -0.00679
|
||
|
95 5PX 0.33808 0.14007 0.06719 0.69769 -0.23425
|
||
|
96 5PY 0.21830 -0.13600 -0.02648 0.04754 0.29266
|
||
|
97 5PZ 0.04844 0.02170 0.00080 -0.43673 -0.25056
|
||
|
98 6D 0 -0.01385 0.00861 0.00074 0.01120 0.00834
|
||
|
99 6D+1 -0.02645 0.00111 -0.01142 -0.00585 0.02262
|
||
|
100 6D-1 -0.01613 -0.00375 0.00508 0.01066 0.00006
|
||
|
101 6D+2 -0.00666 0.00292 -0.02179 -0.00416 0.00124
|
||
|
102 6D-2 -0.00865 -0.00182 0.00548 -0.01633 0.01038
|
||
|
103 6 H 1S -0.01989 -0.00686 -0.01186 0.00185 -0.00405
|
||
|
104 2S -1.20147 -0.33131 -0.28509 -0.17015 0.86889
|
||
|
105 3S -0.19272 0.42889 -0.54560 -0.01559 0.25345
|
||
|
106 4PX 0.00011 0.01653 0.00352 0.05084 -0.00109
|
||
|
107 4PY -0.00372 -0.00180 0.00976 0.00666 -0.02893
|
||
|
108 4PZ -0.03540 -0.01886 -0.00883 0.02327 0.00679
|
||
|
109 5PX 0.33808 -0.14007 -0.06719 -0.69769 -0.23425
|
||
|
110 5PY 0.21830 0.13600 0.02648 -0.04754 0.29266
|
||
|
111 5PZ -0.04844 0.02170 0.00080 -0.43673 0.25056
|
||
|
112 6D 0 -0.01385 -0.00861 -0.00074 -0.01120 0.00834
|
||
|
113 6D+1 0.02645 0.00111 -0.01142 -0.00585 -0.02262
|
||
|
114 6D-1 0.01613 -0.00375 0.00508 0.01066 -0.00006
|
||
|
115 6D+2 -0.00666 -0.00292 0.02179 0.00416 0.00124
|
||
|
116 6D-2 -0.00865 0.00182 -0.00548 0.01633 0.01038
|
||
|
31 32 33 34 35
|
||
|
V V V V V
|
||
|
Eigenvalues -- 1.17844 1.19041 1.26069 1.26972 1.28010
|
||
|
1 1 C 1S -0.00412 0.00000 0.00000 0.01773 0.03157
|
||
|
2 2S 0.03991 0.00000 0.00000 0.08858 -0.07748
|
||
|
3 3S 0.02717 0.00000 0.00000 0.09701 -0.05780
|
||
|
4 4S -0.38708 0.00000 0.00000 -2.82768 0.44436
|
||
|
5 5PX 0.12193 0.00000 0.00000 -0.08053 0.02420
|
||
|
6 5PY -0.02402 0.00000 0.00000 0.05351 0.29200
|
||
|
7 5PZ 0.00000 0.11921 0.00290 0.00000 0.00000
|
||
|
8 6PX 1.44830 0.00000 0.00000 -0.10560 0.04829
|
||
|
9 6PY -0.02985 0.00000 0.00000 0.54150 0.58520
|
||
|
10 6PZ 0.00000 1.17756 -0.80999 0.00000 0.00000
|
||
|
11 7PX 2.36855 0.00000 0.00000 -1.06188 0.43319
|
||
|
12 7PY -0.03776 0.00000 0.00000 1.10873 1.81682
|
||
|
13 7PZ 0.00000 2.35740 0.24853 0.00000 0.00000
|
||
|
14 8D 0 0.01535 0.00000 0.00000 -0.02332 -0.00085
|
||
|
15 8D+1 0.00000 0.02045 -0.01491 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.00697 -0.00075 0.00000 0.00000
|
||
|
17 8D+2 -0.01199 0.00000 0.00000 -0.01264 -0.01881
|
||
|
18 8D-2 0.00832 0.00000 0.00000 0.00597 0.00527
|
||
|
19 9D 0 1.46382 0.00000 0.00000 1.24006 0.02194
|
||
|
20 9D+1 0.00000 1.22589 -1.10414 0.00000 0.00000
|
||
|
21 9D-1 0.00000 0.60969 -1.48880 0.00000 0.00000
|
||
|
22 9D+2 -0.91819 0.00000 0.00000 0.97758 0.44582
|
||
|
23 9D-2 0.61638 0.00000 0.00000 0.06939 -0.10589
|
||
|
24 10F 0 0.00000 0.03184 0.00689 0.00000 0.00000
|
||
|
25 10F+1 0.00429 0.00000 0.00000 0.03492 0.00669
|
||
|
26 10F-1 0.06108 0.00000 0.00000 -0.02536 -0.00630
|
||
|
27 10F+2 0.00000 0.03060 0.03635 0.00000 0.00000
|
||
|
28 10F-2 0.00000 0.05830 -0.12183 0.00000 0.00000
|
||
|
29 10F+3 0.05100 0.00000 0.00000 -0.03314 -0.00622
|
||
|
30 10F-3 -0.05196 0.00000 0.00000 -0.09474 0.02560
|
||
|
31 2 O 1S 0.01180 0.00000 0.00000 0.00881 -0.02466
|
||
|
32 2S -0.08383 0.00000 0.00000 -0.37883 -0.04731
|
||
|
33 3S -0.02385 0.00000 0.00000 -0.14256 -0.01373
|
||
|
34 4S 0.30333 0.00000 0.00000 5.06292 1.67745
|
||
|
35 5PX 0.02750 0.00000 0.00000 0.05207 -0.00366
|
||
|
36 5PY 0.00162 0.00000 0.00000 0.03705 0.16647
|
||
|
37 5PZ 0.00000 0.03473 -0.09901 0.00000 0.00000
|
||
|
38 6PX 0.22522 0.00000 0.00000 0.64742 0.06745
|
||
|
39 6PY 0.00629 0.00000 0.00000 0.24115 0.48994
|
||
|
40 6PZ 0.00000 0.17625 -0.24803 0.00000 0.00000
|
||
|
41 7PX -0.61020 0.00000 0.00000 0.75854 -0.01707
|
||
|
42 7PY -0.18663 0.00000 0.00000 0.68483 -0.19023
|
||
|
43 7PZ 0.00000 -0.43528 -0.53587 0.00000 0.00000
|
||
|
44 8D 0 0.00231 0.00000 0.00000 0.01230 0.00419
|
||
|
45 8D+1 0.00000 0.00204 0.00580 0.00000 0.00000
|
||
|
46 8D-1 0.00000 0.00292 0.01696 0.00000 0.00000
|
||
|
47 8D+2 0.00024 0.00000 0.00000 0.01919 0.00275
|
||
|
48 8D-2 0.00255 0.00000 0.00000 0.00989 0.00752
|
||
|
49 9D 0 0.02327 0.00000 0.00000 -0.08219 -0.05648
|
||
|
50 9D+1 0.00000 0.00817 -0.05694 0.00000 0.00000
|
||
|
51 9D-1 0.00000 0.03416 0.04312 0.00000 0.00000
|
||
|
52 9D+2 -0.01639 0.00000 0.00000 0.02950 0.07906
|
||
|
53 9D-2 -0.00459 0.00000 0.00000 -0.14057 -0.05353
|
||
|
54 10F 0 0.00000 -0.00283 0.00908 0.00000 0.00000
|
||
|
55 10F+1 -0.00161 0.00000 0.00000 -0.01820 -0.00326
|
||
|
56 10F-1 -0.00099 0.00000 0.00000 -0.00117 0.00762
|
||
|
57 10F+2 0.00000 -0.00332 0.00384 0.00000 0.00000
|
||
|
58 10F-2 0.00000 -0.00117 0.00010 0.00000 0.00000
|
||
|
59 10F+3 -0.00528 0.00000 0.00000 0.01208 0.00588
|
||
|
60 10F-3 -0.00211 0.00000 0.00000 -0.04001 -0.00010
|
||
|
61 3 H 1S -0.06876 0.00000 0.00000 0.04155 0.01870
|
||
|
62 2S 3.18864 0.00000 0.00000 -0.06036 -0.44002
|
||
|
63 3S 0.62020 0.00000 0.00000 -0.26429 0.07918
|
||
|
64 4PX 0.07982 0.00000 0.00000 -0.00133 -0.00298
|
||
|
65 4PY 0.00547 0.00000 0.00000 -0.02605 0.07521
|
||
|
66 4PZ 0.00000 0.04101 0.03392 0.00000 0.00000
|
||
|
67 5PX 0.26307 0.00000 0.00000 0.20454 -0.20885
|
||
|
68 5PY -0.46783 0.00000 0.00000 0.43103 -0.91690
|
||
|
69 5PZ 0.00000 -0.52077 -0.63805 0.00000 0.00000
|
||
|
70 6D 0 -0.02585 0.00000 0.00000 -0.01637 0.00005
|
||
|
71 6D+1 0.00000 0.01667 -0.02629 0.00000 0.00000
|
||
|
72 6D-1 0.00000 -0.00346 0.00726 0.00000 0.00000
|
||
|
73 6D+2 0.03302 0.00000 0.00000 0.01333 0.00041
|
||
|
74 6D-2 -0.02972 0.00000 0.00000 0.01998 -0.00340
|
||
|
75 4 H 1S 0.00382 0.00000 0.00000 0.03944 -0.00621
|
||
|
76 2S 0.14226 0.00000 0.00000 -1.94514 -0.28137
|
||
|
77 3S -0.35698 0.00000 0.00000 0.11332 0.05905
|
||
|
78 4PX -0.00267 0.00000 0.00000 0.04273 0.03360
|
||
|
79 4PY -0.01116 0.00000 0.00000 -0.03582 0.00088
|
||
|
80 4PZ 0.00000 0.02291 -0.03237 0.00000 0.00000
|
||
|
81 5PX 0.21494 0.00000 0.00000 1.22711 0.05084
|
||
|
82 5PY 0.05581 0.00000 0.00000 0.08387 -0.07046
|
||
|
83 5PZ 0.00000 -0.26134 0.53464 0.00000 0.00000
|
||
|
84 6D 0 0.01591 0.00000 0.00000 0.07736 0.00041
|
||
|
85 6D+1 0.00000 0.00148 -0.00439 0.00000 0.00000
|
||
|
86 6D-1 0.00000 0.00905 0.01154 0.00000 0.00000
|
||
|
87 6D+2 -0.01388 0.00000 0.00000 -0.10062 -0.02727
|
||
|
88 6D-2 0.00158 0.00000 0.00000 0.03633 -0.00069
|
||
|
89 5 H 1S 0.03819 0.05860 -0.05329 0.03650 0.03528
|
||
|
90 2S -1.39717 -2.18231 1.69761 -0.06561 -0.49814
|
||
|
91 3S -0.18362 -0.56325 -0.45838 0.42648 -0.32032
|
||
|
92 4PX 0.04211 0.01316 -0.02672 -0.02850 0.00708
|
||
|
93 4PY -0.00914 -0.02145 -0.05702 0.00148 0.05034
|
||
|
94 4PZ 0.02211 0.06182 -0.02433 0.03750 -0.01992
|
||
|
95 5PX -0.22053 0.19462 -0.09289 0.59085 -0.14471
|
||
|
96 5PY 0.36369 0.62623 0.52518 0.20599 -0.65700
|
||
|
97 5PZ 0.16246 -0.13869 -0.60596 -0.40364 0.29417
|
||
|
98 6D 0 0.01226 -0.01812 0.03671 0.03972 -0.00392
|
||
|
99 6D+1 -0.02458 -0.01094 0.02805 -0.00499 0.00651
|
||
|
100 6D-1 -0.01246 -0.02654 0.00235 -0.01911 -0.00310
|
||
|
101 6D+2 -0.00828 0.00393 0.00340 0.00583 0.00886
|
||
|
102 6D-2 -0.01617 -0.01116 -0.00416 -0.01006 -0.00087
|
||
|
103 6 H 1S 0.03819 -0.05860 0.05329 0.03650 0.03528
|
||
|
104 2S -1.39717 2.18231 -1.69761 -0.06561 -0.49814
|
||
|
105 3S -0.18362 0.56325 0.45838 0.42648 -0.32032
|
||
|
106 4PX 0.04211 -0.01316 0.02672 -0.02850 0.00708
|
||
|
107 4PY -0.00914 0.02145 0.05702 0.00148 0.05034
|
||
|
108 4PZ -0.02211 0.06182 -0.02433 -0.03750 0.01992
|
||
|
109 5PX -0.22053 -0.19462 0.09289 0.59085 -0.14471
|
||
|
110 5PY 0.36369 -0.62623 -0.52518 0.20599 -0.65700
|
||
|
111 5PZ -0.16246 -0.13869 -0.60596 0.40364 -0.29417
|
||
|
112 6D 0 0.01226 0.01812 -0.03671 0.03972 -0.00392
|
||
|
113 6D+1 0.02458 -0.01094 0.02805 0.00499 -0.00651
|
||
|
114 6D-1 0.01246 -0.02654 0.00235 0.01911 0.00310
|
||
|
115 6D+2 -0.00828 -0.00393 -0.00340 0.00583 0.00886
|
||
|
116 6D-2 -0.01617 0.01116 0.00416 -0.01006 -0.00087
|
||
|
36 37 38 39 40
|
||
|
V V V V V
|
||
|
Eigenvalues -- 1.36928 1.44345 1.48750 1.51958 1.54314
|
||
|
1 1 C 1S 0.02985 -0.00181 0.00000 0.00000 -0.00677
|
||
|
2 2S -0.12497 0.07540 0.00000 0.00000 0.04097
|
||
|
3 3S -0.06364 0.05328 0.00000 0.00000 0.01011
|
||
|
4 4S -0.06257 -0.52374 0.00000 0.00000 0.35237
|
||
|
5 5PX 0.05952 0.08617 0.00000 0.00000 0.24889
|
||
|
6 5PY 0.03283 0.00343 0.00000 0.00000 0.00623
|
||
|
7 5PZ 0.00000 0.00000 0.18959 -0.21538 0.00000
|
||
|
8 6PX 0.09958 1.03602 0.00000 0.00000 4.44524
|
||
|
9 6PY -0.14913 0.90056 0.00000 0.00000 0.10514
|
||
|
10 6PZ 0.00000 0.00000 1.78572 -4.32547 0.00000
|
||
|
11 7PX 0.85192 1.30886 0.00000 0.00000 1.88853
|
||
|
12 7PY -0.53369 0.21604 0.00000 0.00000 -0.00257
|
||
|
13 7PZ 0.00000 0.00000 1.94228 -1.74112 0.00000
|
||
|
14 8D 0 -0.02719 0.01726 0.00000 0.00000 0.06308
|
||
|
15 8D+1 0.00000 0.00000 0.04894 -0.06302 0.00000
|
||
|
16 8D-1 0.00000 0.00000 0.03044 -0.04816 0.00000
|
||
|
17 8D+2 -0.06782 0.00793 0.00000 0.00000 -0.04627
|
||
|
18 8D-2 -0.01283 0.00876 0.00000 0.00000 0.05570
|
||
|
19 9D 0 0.32508 0.62127 0.00000 0.00000 1.09064
|
||
|
20 9D+1 0.00000 0.00000 -1.00344 -2.35086 0.00000
|
||
|
21 9D-1 0.00000 0.00000 1.53797 -1.17095 0.00000
|
||
|
22 9D+2 1.77938 0.01736 0.00000 0.00000 -1.10350
|
||
|
23 9D-2 0.29819 -1.02213 0.00000 0.00000 2.13678
|
||
|
24 10F 0 0.00000 0.00000 -0.01767 -0.04101 0.00000
|
||
|
25 10F+1 0.07871 0.02711 0.00000 0.00000 -0.01398
|
||
|
26 10F-1 -0.03745 -0.03433 0.00000 0.00000 0.11481
|
||
|
27 10F+2 0.00000 0.00000 -0.02153 -0.02751 0.00000
|
||
|
28 10F-2 0.00000 0.00000 0.02162 -0.15276 0.00000
|
||
|
29 10F+3 -0.01141 0.03294 0.00000 0.00000 0.03510
|
||
|
30 10F-3 -0.01255 0.00510 0.00000 0.00000 -0.08278
|
||
|
31 2 O 1S -0.00239 0.00036 0.00000 0.00000 0.00566
|
||
|
32 2S 0.30498 -0.27359 0.00000 0.00000 -0.01326
|
||
|
33 3S 0.06964 -0.08569 0.00000 0.00000 -0.01468
|
||
|
34 4S -0.89927 2.95398 0.00000 0.00000 0.01168
|
||
|
35 5PX -0.00347 0.01987 0.00000 0.00000 0.01852
|
||
|
36 5PY 0.06094 -0.01170 0.00000 0.00000 0.00024
|
||
|
37 5PZ 0.00000 0.00000 0.09951 0.03146 0.00000
|
||
|
38 6PX -0.34444 0.42016 0.00000 0.00000 0.09183
|
||
|
39 6PY 0.57827 -0.09224 0.00000 0.00000 -0.04015
|
||
|
40 6PZ 0.00000 0.00000 0.28270 0.04170 0.00000
|
||
|
41 7PX -0.45818 0.01473 0.00000 0.00000 0.56749
|
||
|
42 7PY 0.38010 1.17771 0.00000 0.00000 -0.76819
|
||
|
43 7PZ 0.00000 0.00000 -0.58179 -0.10911 0.00000
|
||
|
44 8D 0 -0.00141 0.01228 0.00000 0.00000 0.00332
|
||
|
45 8D+1 0.00000 0.00000 0.00494 -0.00549 0.00000
|
||
|
46 8D-1 0.00000 0.00000 -0.01171 -0.00698 0.00000
|
||
|
47 8D+2 -0.00062 0.00299 0.00000 0.00000 -0.00354
|
||
|
48 8D-2 -0.00798 0.01441 0.00000 0.00000 -0.00125
|
||
|
49 9D 0 0.02347 0.01295 0.00000 0.00000 -0.07171
|
||
|
50 9D+1 0.00000 0.00000 -0.12682 -0.02903 0.00000
|
||
|
51 9D-1 0.00000 0.00000 -0.09518 -0.03912 0.00000
|
||
|
52 9D+2 -0.16365 -0.00173 0.00000 0.00000 0.06893
|
||
|
53 9D-2 0.10512 0.00820 0.00000 0.00000 -0.11368
|
||
|
54 10F 0 0.00000 0.00000 -0.00125 0.00286 0.00000
|
||
|
55 10F+1 0.00940 -0.00151 0.00000 0.00000 -0.00822
|
||
|
56 10F-1 -0.00804 -0.01033 0.00000 0.00000 -0.00155
|
||
|
57 10F+2 0.00000 0.00000 -0.00620 0.00169 0.00000
|
||
|
58 10F-2 0.00000 0.00000 -0.00403 0.00501 0.00000
|
||
|
59 10F+3 -0.01309 0.00857 0.00000 0.00000 -0.00151
|
||
|
60 10F-3 0.01346 -0.00656 0.00000 0.00000 -0.00453
|
||
|
61 3 H 1S 0.00671 0.08306 0.00000 0.00000 -0.00967
|
||
|
62 2S -0.42162 0.61011 0.00000 0.00000 5.36917
|
||
|
63 3S 0.61539 1.14235 0.00000 0.00000 1.46357
|
||
|
64 4PX -0.06382 -0.02680 0.00000 0.00000 -0.04711
|
||
|
65 4PY -0.02176 0.05576 0.00000 0.00000 -0.01192
|
||
|
66 4PZ 0.00000 0.00000 0.09065 0.02078 0.00000
|
||
|
67 5PX 0.32990 0.52661 0.00000 0.00000 3.27599
|
||
|
68 5PY 0.82077 -0.91632 0.00000 0.00000 -0.57297
|
||
|
69 5PZ 0.00000 0.00000 -1.49269 -0.49617 0.00000
|
||
|
70 6D 0 0.02373 -0.02489 0.00000 0.00000 -0.09596
|
||
|
71 6D+1 0.00000 0.00000 -0.07704 -0.00990 0.00000
|
||
|
72 6D-1 0.00000 0.00000 -0.00800 0.02309 0.00000
|
||
|
73 6D+2 0.05014 -0.01090 0.00000 0.00000 0.13293
|
||
|
74 6D-2 0.05223 -0.04870 0.00000 0.00000 -0.06461
|
||
|
75 4 H 1S -0.01491 -0.13941 0.00000 0.00000 0.04086
|
||
|
76 2S 1.05042 -1.10974 0.00000 0.00000 -0.60771
|
||
|
77 3S 0.06132 -0.38956 0.00000 0.00000 -0.15510
|
||
|
78 4PX -0.03503 0.00302 0.00000 0.00000 0.02175
|
||
|
79 4PY 0.03749 0.06975 0.00000 0.00000 -0.04761
|
||
|
80 4PZ 0.00000 0.00000 -0.01395 -0.01995 0.00000
|
||
|
81 5PX -0.89009 0.77413 0.00000 0.00000 0.20654
|
||
|
82 5PY -0.11537 -1.22191 0.00000 0.00000 0.49326
|
||
|
83 5PZ 0.00000 0.00000 0.37029 0.18494 0.00000
|
||
|
84 6D 0 -0.05843 0.05079 0.00000 0.00000 0.01016
|
||
|
85 6D+1 0.00000 0.00000 -0.01911 -0.00298 0.00000
|
||
|
86 6D-1 0.00000 0.00000 -0.03124 -0.00308 0.00000
|
||
|
87 6D+2 0.06416 -0.06204 0.00000 0.00000 -0.01220
|
||
|
88 6D-2 -0.03858 0.04766 0.00000 0.00000 -0.00320
|
||
|
89 5 H 1S 0.00146 -0.05753 0.03112 0.03679 -0.00404
|
||
|
90 2S -0.27759 -0.70185 -1.61520 4.48262 -2.57118
|
||
|
91 3S -0.08386 -0.54610 -0.99348 1.27310 -0.74885
|
||
|
92 4PX 0.05016 -0.01516 -0.06460 0.00373 0.01246
|
||
|
93 4PY -0.02957 -0.04695 0.01885 0.03344 0.00761
|
||
|
94 4PZ 0.01482 -0.01743 -0.01910 0.03101 -0.04607
|
||
|
95 5PX -0.75530 0.32340 1.19443 -1.02306 0.45832
|
||
|
96 5PY 0.76682 0.76342 -0.17354 -1.34619 0.34393
|
||
|
97 5PZ -0.02738 0.44682 0.61923 -2.40136 1.58788
|
||
|
98 6D 0 0.00595 -0.00649 -0.01163 0.06982 -0.06806
|
||
|
99 6D+1 0.02133 -0.01810 -0.06855 0.08712 -0.04191
|
||
|
100 6D-1 -0.02674 -0.02760 -0.00394 0.09498 -0.02620
|
||
|
101 6D+2 0.05352 -0.00282 -0.02850 -0.00284 0.00855
|
||
|
102 6D-2 -0.01106 -0.02350 -0.00340 0.03662 -0.02851
|
||
|
103 6 H 1S 0.00146 -0.05753 -0.03112 -0.03679 -0.00404
|
||
|
104 2S -0.27759 -0.70185 1.61520 -4.48262 -2.57118
|
||
|
105 3S -0.08386 -0.54610 0.99348 -1.27310 -0.74885
|
||
|
106 4PX 0.05016 -0.01516 0.06460 -0.00373 0.01246
|
||
|
107 4PY -0.02957 -0.04695 -0.01885 -0.03344 0.00761
|
||
|
108 4PZ -0.01482 0.01743 -0.01910 0.03101 0.04607
|
||
|
109 5PX -0.75530 0.32340 -1.19443 1.02306 0.45832
|
||
|
110 5PY 0.76682 0.76342 0.17354 1.34619 0.34393
|
||
|
111 5PZ 0.02738 -0.44682 0.61923 -2.40136 -1.58788
|
||
|
112 6D 0 0.00595 -0.00649 0.01163 -0.06982 -0.06806
|
||
|
113 6D+1 -0.02133 0.01810 -0.06855 0.08712 0.04191
|
||
|
114 6D-1 0.02674 0.02760 -0.00394 0.09498 0.02620
|
||
|
115 6D+2 0.05352 -0.00282 0.02850 0.00284 0.00855
|
||
|
116 6D-2 -0.01106 -0.02350 0.00340 -0.03662 -0.02851
|
||
|
41 42 43 44 45
|
||
|
V V V V V
|
||
|
Eigenvalues -- 1.58161 1.61740 1.76468 2.09228 2.18085
|
||
|
1 1 C 1S -0.01391 -0.00439 -0.06272 0.00000 -0.01154
|
||
|
2 2S 0.27529 0.05274 1.44484 0.00000 0.28127
|
||
|
3 3S 0.18435 -0.00207 0.78967 0.00000 0.16496
|
||
|
4 4S -1.48428 1.68210 3.79631 0.00000 0.60517
|
||
|
5 5PX -0.00551 -0.03454 -0.03139 0.00000 0.10343
|
||
|
6 5PY -0.02678 0.01005 0.25704 0.00000 -0.04999
|
||
|
7 5PZ 0.00000 0.00000 0.00000 -0.06663 0.00000
|
||
|
8 6PX -1.26419 -0.79318 0.03304 0.00000 -0.28095
|
||
|
9 6PY 0.71010 0.11995 1.10035 0.00000 -0.15369
|
||
|
10 6PZ 0.00000 0.00000 0.00000 -0.54330 0.00000
|
||
|
11 7PX 0.32097 -0.26677 -0.27360 0.00000 -0.28108
|
||
|
12 7PY 0.52598 -0.35592 0.79648 0.00000 0.25313
|
||
|
13 7PZ 0.00000 0.00000 0.00000 -0.35033 0.00000
|
||
|
14 8D 0 -0.00272 -0.01611 -0.02552 0.00000 0.06025
|
||
|
15 8D+1 0.00000 0.00000 0.00000 -0.09316 0.00000
|
||
|
16 8D-1 0.00000 0.00000 0.00000 -0.02097 0.00000
|
||
|
17 8D+2 0.03930 0.00310 -0.07227 0.00000 -0.01933
|
||
|
18 8D-2 -0.00232 -0.00876 -0.00324 0.00000 0.09166
|
||
|
19 9D 0 -1.56044 -1.03275 0.71760 0.00000 -0.14842
|
||
|
20 9D+1 0.00000 0.00000 0.00000 -0.85673 0.00000
|
||
|
21 9D-1 0.00000 0.00000 0.00000 0.12724 0.00000
|
||
|
22 9D+2 0.96126 0.56920 0.70364 0.00000 0.06496
|
||
|
23 9D-2 0.33056 0.39198 0.05874 0.00000 -0.96623
|
||
|
24 10F 0 0.00000 0.00000 0.00000 -0.00707 0.00000
|
||
|
25 10F+1 -0.00644 -0.01163 -0.09707 0.00000 0.05749
|
||
|
26 10F-1 -0.12547 -0.01170 -0.06325 0.00000 0.00646
|
||
|
27 10F+2 0.00000 0.00000 0.00000 -0.01719 0.00000
|
||
|
28 10F-2 0.00000 0.00000 0.00000 -0.18509 0.00000
|
||
|
29 10F+3 -0.04555 -0.04904 0.04232 0.00000 0.09562
|
||
|
30 10F-3 -0.01900 0.08001 -0.11149 0.00000 0.05385
|
||
|
31 2 O 1S 0.02084 -0.01865 0.00587 0.00000 -0.00984
|
||
|
32 2S -0.87588 0.79130 0.17468 0.00000 0.08794
|
||
|
33 3S -0.27639 0.21895 0.02465 0.00000 0.07606
|
||
|
34 4S 4.24430 0.83168 -0.61052 0.00000 -2.50050
|
||
|
35 5PX 0.05874 0.20859 -0.01363 0.00000 -0.02462
|
||
|
36 5PY -0.02252 -0.01531 -0.00802 0.00000 0.02057
|
||
|
37 5PZ 0.00000 0.00000 0.00000 -0.00925 0.00000
|
||
|
38 6PX 0.69571 0.73362 -0.25375 0.00000 -0.46134
|
||
|
39 6PY -0.20330 -0.17029 0.37527 0.00000 0.16246
|
||
|
40 6PZ 0.00000 0.00000 0.00000 0.02519 0.00000
|
||
|
41 7PX 0.74135 0.71699 -0.35509 0.00000 -1.63441
|
||
|
42 7PY 1.01083 -0.64552 0.19476 0.00000 -0.30825
|
||
|
43 7PZ 0.00000 0.00000 0.00000 0.60530 0.00000
|
||
|
44 8D 0 0.00095 0.00096 0.00414 0.00000 -0.00210
|
||
|
45 8D+1 0.00000 0.00000 0.00000 -0.01258 0.00000
|
||
|
46 8D-1 0.00000 0.00000 0.00000 -0.00180 0.00000
|
||
|
47 8D+2 0.01621 -0.00412 0.00719 0.00000 0.00140
|
||
|
48 8D-2 -0.01197 -0.00053 -0.00044 0.00000 0.00274
|
||
|
49 9D 0 -0.09276 0.02877 -0.14730 0.00000 0.81332
|
||
|
50 9D+1 0.00000 0.00000 0.00000 1.14321 0.00000
|
||
|
51 9D-1 0.00000 0.00000 0.00000 -0.00362 0.00000
|
||
|
52 9D+2 0.21743 -0.16870 -0.30770 0.00000 -0.60306
|
||
|
53 9D-2 -0.22259 0.07266 0.07136 0.00000 -0.71088
|
||
|
54 10F 0 0.00000 0.00000 0.00000 -0.00717 0.00000
|
||
|
55 10F+1 -0.03210 0.01964 0.00465 0.00000 0.02923
|
||
|
56 10F-1 -0.00138 -0.00393 -0.01716 0.00000 -0.00655
|
||
|
57 10F+2 0.00000 0.00000 0.00000 0.01213 0.00000
|
||
|
58 10F-2 0.00000 0.00000 0.00000 0.00334 0.00000
|
||
|
59 10F+3 0.02833 -0.02137 -0.01023 0.00000 -0.02125
|
||
|
60 10F-3 -0.04870 0.02349 -0.00928 0.00000 0.00554
|
||
|
61 3 H 1S -0.01109 0.01126 -0.20767 0.00000 -0.08188
|
||
|
62 2S -1.84516 -1.54554 -1.21424 0.00000 -0.69372
|
||
|
63 3S 0.19462 -0.31996 -1.06059 0.00000 -0.44289
|
||
|
64 4PX 0.00685 -0.01557 0.14248 0.00000 -0.02700
|
||
|
65 4PY -0.03853 -0.02549 -0.02959 0.00000 0.03408
|
||
|
66 4PZ 0.00000 0.00000 0.00000 0.05107 0.00000
|
||
|
67 5PX -1.13057 -0.60101 -1.12012 0.00000 -0.37867
|
||
|
68 5PY 0.77831 0.53803 0.40641 0.00000 -0.29281
|
||
|
69 5PZ 0.00000 0.00000 0.00000 -0.42624 0.00000
|
||
|
70 6D 0 -0.00054 0.02895 -0.01398 0.00000 -0.01342
|
||
|
71 6D+1 0.00000 0.00000 0.00000 0.01570 0.00000
|
||
|
72 6D-1 0.00000 0.00000 0.00000 0.01444 0.00000
|
||
|
73 6D+2 -0.05397 -0.01677 0.04741 0.00000 -0.02870
|
||
|
74 6D-2 0.03982 0.03656 -0.00959 0.00000 -0.01301
|
||
|
75 4 H 1S 0.07478 -0.17912 0.01310 0.00000 -0.08690
|
||
|
76 2S -2.22471 -1.45609 0.78616 0.00000 2.50719
|
||
|
77 3S 0.05546 -0.81670 0.33236 0.00000 0.16082
|
||
|
78 4PX 0.12890 -0.18821 -0.02989 0.00000 -0.09223
|
||
|
79 4PY -0.02372 0.04933 0.01054 0.00000 -0.04706
|
||
|
80 4PZ 0.00000 0.00000 0.00000 0.06572 0.00000
|
||
|
81 5PX 0.63774 1.81656 -0.49313 0.00000 -0.74182
|
||
|
82 5PY -0.54475 -0.55239 0.26952 0.00000 0.86088
|
||
|
83 5PZ 0.00000 0.00000 0.00000 -0.77978 0.00000
|
||
|
84 6D 0 0.10717 -0.01024 -0.03958 0.00000 -0.02237
|
||
|
85 6D+1 0.00000 0.00000 0.00000 0.04071 0.00000
|
||
|
86 6D-1 0.00000 0.00000 0.00000 0.00386 0.00000
|
||
|
87 6D+2 -0.11782 -0.00258 0.03724 0.00000 0.08013
|
||
|
88 6D-2 0.09853 0.00627 -0.03205 0.00000 -0.09189
|
||
|
89 5 H 1S -0.01747 -0.02209 -0.15198 -0.20075 0.14499
|
||
|
90 2S 0.81339 0.23225 -1.48334 1.03870 0.10852
|
||
|
91 3S -0.06863 -0.00013 -0.80747 0.00453 0.03368
|
||
|
92 4PX 0.02941 0.02553 -0.06909 -0.02934 -0.01462
|
||
|
93 4PY -0.00139 0.01251 -0.04375 0.02080 -0.01876
|
||
|
94 4PZ -0.06495 -0.02302 -0.10397 -0.01117 0.00082
|
||
|
95 5PX -0.88157 -0.45872 0.68202 0.10286 0.09997
|
||
|
96 5PY -0.29390 -0.30527 0.57402 -0.25543 -0.01795
|
||
|
97 5PZ 0.38904 0.17443 0.91313 -0.36578 -0.13522
|
||
|
98 6D 0 -0.02798 -0.01385 0.02788 0.01240 -0.00504
|
||
|
99 6D+1 0.03497 0.00760 0.02158 0.02292 0.01456
|
||
|
100 6D-1 0.02318 0.00486 0.01076 0.01249 0.02612
|
||
|
101 6D+2 -0.01133 0.01483 0.01410 0.00865 0.02641
|
||
|
102 6D-2 0.01957 0.01994 0.00653 0.01274 -0.03970
|
||
|
103 6 H 1S -0.01747 -0.02209 -0.15198 0.20075 0.14499
|
||
|
104 2S 0.81339 0.23225 -1.48334 -1.03870 0.10852
|
||
|
105 3S -0.06863 -0.00013 -0.80747 -0.00453 0.03368
|
||
|
106 4PX 0.02941 0.02553 -0.06909 0.02934 -0.01462
|
||
|
107 4PY -0.00139 0.01251 -0.04375 -0.02080 -0.01876
|
||
|
108 4PZ 0.06495 0.02302 0.10397 -0.01117 -0.00082
|
||
|
109 5PX -0.88157 -0.45872 0.68202 -0.10286 0.09997
|
||
|
110 5PY -0.29390 -0.30527 0.57402 0.25543 -0.01795
|
||
|
111 5PZ -0.38904 -0.17443 -0.91313 -0.36578 0.13522
|
||
|
112 6D 0 -0.02798 -0.01385 0.02788 -0.01240 -0.00504
|
||
|
113 6D+1 -0.03497 -0.00760 -0.02158 0.02292 -0.01456
|
||
|
114 6D-1 -0.02318 -0.00486 -0.01076 0.01249 -0.02612
|
||
|
115 6D+2 -0.01133 0.01483 0.01410 -0.00865 0.02641
|
||
|
116 6D-2 0.01957 0.01994 0.00653 -0.01274 -0.03970
|
||
|
46 47 48 49 50
|
||
|
V V V V V
|
||
|
Eigenvalues -- 2.20110 2.30424 2.32385 2.49224 2.51204
|
||
|
1 1 C 1S 0.00000 0.06133 0.01060 0.00000 -0.00632
|
||
|
2 2S 0.00000 -0.57899 0.07540 0.00000 -0.41241
|
||
|
3 3S 0.00000 -0.25463 0.08798 0.00000 -0.24337
|
||
|
4 4S 0.00000 -2.35597 -0.10479 0.00000 -1.92380
|
||
|
5 5PX 0.00000 0.00517 -0.20208 0.00000 -0.13654
|
||
|
6 5PY 0.00000 0.13711 -0.01764 0.00000 -0.06865
|
||
|
7 5PZ -0.23577 0.00000 0.00000 0.14107 0.00000
|
||
|
8 6PX 0.00000 0.83491 0.59999 0.00000 1.79532
|
||
|
9 6PY 0.00000 1.11899 0.39330 0.00000 -1.10670
|
||
|
10 6PZ 0.80988 0.00000 0.00000 -2.03142 0.00000
|
||
|
11 7PX 0.00000 0.00449 0.13209 0.00000 0.66306
|
||
|
12 7PY 0.00000 0.46902 0.56254 0.00000 -0.67365
|
||
|
13 7PZ -0.10629 0.00000 0.00000 -0.46350 0.00000
|
||
|
14 8D 0 0.00000 0.06132 -0.02788 0.00000 0.18236
|
||
|
15 8D+1 -0.07693 0.00000 0.00000 -0.22171 0.00000
|
||
|
16 8D-1 -0.05025 0.00000 0.00000 -0.17870 0.00000
|
||
|
17 8D+2 0.00000 -0.17771 -0.03019 0.00000 -0.07495
|
||
|
18 8D-2 0.00000 0.09256 -0.04334 0.00000 0.08385
|
||
|
19 9D 0 0.00000 0.77632 0.01961 0.00000 -0.06554
|
||
|
20 9D+1 -0.04093 0.00000 0.00000 -0.33660 0.00000
|
||
|
21 9D-1 1.57178 0.00000 0.00000 -0.67525 0.00000
|
||
|
22 9D+2 0.00000 0.49303 0.22453 0.00000 -0.89787
|
||
|
23 9D-2 0.00000 -0.08548 1.02341 0.00000 0.68516
|
||
|
24 10F 0 -0.08305 0.00000 0.00000 -0.10667 0.00000
|
||
|
25 10F+1 0.00000 0.07068 0.06675 0.00000 -0.32002
|
||
|
26 10F-1 0.00000 0.05921 -0.07453 0.00000 0.21304
|
||
|
27 10F+2 -0.09734 0.00000 0.00000 -0.05054 0.00000
|
||
|
28 10F-2 -0.01019 0.00000 0.00000 -0.45798 0.00000
|
||
|
29 10F+3 0.00000 0.06611 -0.14683 0.00000 0.20128
|
||
|
30 10F-3 0.00000 -0.29347 -0.04907 0.00000 -0.24726
|
||
|
31 2 O 1S 0.00000 -0.00168 -0.01593 0.00000 -0.00985
|
||
|
32 2S 0.00000 -0.46611 -0.59911 0.00000 -0.03928
|
||
|
33 3S 0.00000 -0.19908 -0.10503 0.00000 0.03136
|
||
|
34 4S 0.00000 3.75048 -3.84010 0.00000 -1.86355
|
||
|
35 5PX 0.00000 0.09524 -0.04123 0.00000 0.04829
|
||
|
36 5PY 0.00000 0.03035 0.01170 0.00000 -0.05657
|
||
|
37 5PZ 0.02700 0.00000 0.00000 -0.01979 0.00000
|
||
|
38 6PX 0.00000 0.16459 -1.09684 0.00000 -0.29404
|
||
|
39 6PY 0.00000 0.11937 0.48498 0.00000 0.02155
|
||
|
40 6PZ 0.00057 0.00000 0.00000 0.00221 0.00000
|
||
|
41 7PX 0.00000 0.45036 -2.38831 0.00000 -0.31437
|
||
|
42 7PY 0.00000 1.29793 1.10214 0.00000 -0.64567
|
||
|
43 7PZ 0.56575 0.00000 0.00000 -0.16338 0.00000
|
||
|
44 8D 0 0.00000 0.01000 0.00321 0.00000 0.01058
|
||
|
45 8D+1 -0.00120 0.00000 0.00000 -0.00824 0.00000
|
||
|
46 8D-1 -0.00436 0.00000 0.00000 -0.00442 0.00000
|
||
|
47 8D+2 0.00000 0.00399 0.00006 0.00000 -0.00470
|
||
|
48 8D-2 0.00000 0.00997 -0.00111 0.00000 0.01086
|
||
|
49 9D 0 0.00000 -0.81771 0.59777 0.00000 0.49377
|
||
|
50 9D+1 -0.17491 0.00000 0.00000 -0.36744 0.00000
|
||
|
51 9D-1 1.09639 0.00000 0.00000 -0.24492 0.00000
|
||
|
52 9D+2 0.00000 -0.66112 -1.05956 0.00000 0.39205
|
||
|
53 9D-2 0.00000 -0.33399 0.93756 0.00000 0.37313
|
||
|
54 10F 0 0.00358 0.00000 0.00000 -0.00486 0.00000
|
||
|
55 10F+1 0.00000 0.00146 0.06577 0.00000 0.03244
|
||
|
56 10F-1 0.00000 -0.01075 -0.02675 0.00000 -0.02050
|
||
|
57 10F+2 -0.00352 0.00000 0.00000 -0.01128 0.00000
|
||
|
58 10F-2 0.00972 0.00000 0.00000 0.02282 0.00000
|
||
|
59 10F+3 0.00000 -0.01143 -0.05603 0.00000 -0.01785
|
||
|
60 10F-3 0.00000 -0.00291 0.05535 0.00000 0.04333
|
||
|
61 3 H 1S 0.00000 -0.42886 0.16365 0.00000 -0.96565
|
||
|
62 2S 0.00000 1.52663 0.19581 0.00000 4.23823
|
||
|
63 3S 0.00000 0.00524 -0.11545 0.00000 0.19335
|
||
|
64 4PX 0.00000 -0.00418 -0.00632 0.00000 0.12439
|
||
|
65 4PY 0.00000 0.04374 -0.03100 0.00000 -0.07661
|
||
|
66 4PZ 0.03932 0.00000 0.00000 0.01014 0.00000
|
||
|
67 5PX 0.00000 0.61266 0.25084 0.00000 1.49964
|
||
|
68 5PY 0.00000 -0.16387 0.46355 0.00000 -0.29565
|
||
|
69 5PZ -0.31483 0.00000 0.00000 0.04948 0.00000
|
||
|
70 6D 0 0.00000 -0.06179 -0.01306 0.00000 -0.04949
|
||
|
71 6D+1 0.03150 0.00000 0.00000 0.06207 0.00000
|
||
|
72 6D-1 0.06883 0.00000 0.00000 0.09724 0.00000
|
||
|
73 6D+2 0.00000 0.02632 0.02749 0.00000 0.09261
|
||
|
74 6D-2 0.00000 0.00915 0.02850 0.00000 -0.06582
|
||
|
75 4 H 1S 0.00000 -0.28596 -0.51246 0.00000 -0.35835
|
||
|
76 2S 0.00000 -0.87812 5.94685 0.00000 1.49518
|
||
|
77 3S 0.00000 -0.00807 0.37956 0.00000 -0.37353
|
||
|
78 4PX 0.00000 -0.02050 -0.16453 0.00000 -0.05209
|
||
|
79 4PY 0.00000 -0.02418 0.05984 0.00000 0.08022
|
||
|
80 4PZ -0.04858 0.00000 0.00000 -0.06558 0.00000
|
||
|
81 5PX 0.00000 0.50884 -2.56109 0.00000 -0.50974
|
||
|
82 5PY 0.00000 -0.07139 0.87244 0.00000 0.02485
|
||
|
83 5PZ 0.16668 0.00000 0.00000 0.20755 0.00000
|
||
|
84 6D 0 0.00000 -0.04052 -0.10975 0.00000 -0.00227
|
||
|
85 6D+1 0.00908 0.00000 0.00000 -0.00700 0.00000
|
||
|
86 6D-1 0.07442 0.00000 0.00000 0.00262 0.00000
|
||
|
87 6D+2 0.00000 -0.09991 0.18255 0.00000 0.05610
|
||
|
88 6D-2 0.00000 0.02368 -0.11318 0.00000 -0.08324
|
||
|
89 5 H 1S -0.05640 0.24138 0.08825 -0.80741 0.03071
|
||
|
90 2S -0.86977 -0.63565 -0.54862 2.82054 0.07861
|
||
|
91 3S 0.00818 0.36374 -0.04740 -0.24814 0.36072
|
||
|
92 4PX -0.01064 -0.00134 0.02091 -0.03357 -0.02786
|
||
|
93 4PY 0.08106 0.03667 0.05756 -0.05476 -0.00643
|
||
|
94 4PZ 0.03535 0.03420 0.01489 -0.04690 -0.01554
|
||
|
95 5PX 0.41062 0.23211 -0.12935 -0.52631 -0.04253
|
||
|
96 5PY -0.34380 0.23738 -0.28681 -0.31546 -0.15790
|
||
|
97 5PZ 0.38317 0.00818 0.36988 -0.86822 0.11427
|
||
|
98 6D 0 -0.02553 -0.03273 0.02467 0.00862 -0.03112
|
||
|
99 6D+1 -0.00145 0.01208 -0.00735 0.08466 -0.01619
|
||
|
100 6D-1 0.00590 -0.02554 -0.04576 0.07040 0.03917
|
||
|
101 6D+2 0.00747 0.01278 0.00052 -0.00133 0.05479
|
||
|
102 6D-2 -0.03802 -0.05329 0.03817 -0.02356 -0.01538
|
||
|
103 6 H 1S 0.05640 0.24138 0.08825 0.80741 0.03071
|
||
|
104 2S 0.86977 -0.63565 -0.54862 -2.82054 0.07861
|
||
|
105 3S -0.00818 0.36374 -0.04740 0.24814 0.36072
|
||
|
106 4PX 0.01064 -0.00134 0.02091 0.03357 -0.02786
|
||
|
107 4PY -0.08106 0.03667 0.05756 0.05476 -0.00643
|
||
|
108 4PZ 0.03535 -0.03420 -0.01489 -0.04690 0.01554
|
||
|
109 5PX -0.41062 0.23211 -0.12935 0.52631 -0.04253
|
||
|
110 5PY 0.34380 0.23738 -0.28681 0.31546 -0.15790
|
||
|
111 5PZ 0.38317 -0.00818 -0.36988 -0.86822 -0.11427
|
||
|
112 6D 0 0.02553 -0.03273 0.02467 -0.00862 -0.03112
|
||
|
113 6D+1 -0.00145 -0.01208 0.00735 0.08466 0.01619
|
||
|
114 6D-1 0.00590 0.02554 0.04576 0.07040 -0.03917
|
||
|
115 6D+2 -0.00747 0.01278 0.00052 0.00133 0.05479
|
||
|
116 6D-2 0.03802 -0.05329 0.03817 0.02356 -0.01538
|
||
|
51 52 53 54 55
|
||
|
V V V V V
|
||
|
Eigenvalues -- 2.58071 2.80099 2.94785 3.05744 3.10445
|
||
|
1 1 C 1S -0.06660 -0.03156 0.02782 0.00000 0.00000
|
||
|
2 2S 1.16717 0.30654 -0.22519 0.00000 0.00000
|
||
|
3 3S 0.62200 0.28973 -0.21569 0.00000 0.00000
|
||
|
4 4S 5.96064 0.13441 0.26189 0.00000 0.00000
|
||
|
5 5PX -0.01853 -0.12137 -0.68193 0.00000 0.00000
|
||
|
6 5PY -0.09979 -0.87162 0.48830 0.00000 0.00000
|
||
|
7 5PZ 0.00000 0.00000 0.00000 -0.97115 0.02216
|
||
|
8 6PX 0.78981 0.68616 3.31172 0.00000 0.00000
|
||
|
9 6PY 0.79850 2.72221 -0.97807 0.00000 0.00000
|
||
|
10 6PZ 0.00000 0.00000 0.00000 4.62833 -0.10918
|
||
|
11 7PX 0.48812 0.22787 1.12822 0.00000 0.00000
|
||
|
12 7PY -0.03048 1.00825 -0.37498 0.00000 0.00000
|
||
|
13 7PZ 0.00000 0.00000 0.00000 1.50622 -0.07997
|
||
|
14 8D 0 0.14414 -0.18170 -0.09822 0.00000 0.00000
|
||
|
15 8D+1 0.00000 0.00000 0.00000 -0.13978 0.10863
|
||
|
16 8D-1 0.00000 0.00000 0.00000 -0.31980 -0.13071
|
||
|
17 8D+2 0.08189 -0.18129 0.11239 0.00000 0.00000
|
||
|
18 8D-2 0.03789 -0.06163 0.03801 0.00000 0.00000
|
||
|
19 9D 0 0.27547 0.64948 0.81245 0.00000 0.00000
|
||
|
20 9D+1 0.00000 0.00000 0.00000 1.57240 -0.21281
|
||
|
21 9D-1 0.00000 0.00000 0.00000 1.41062 0.17886
|
||
|
22 9D+2 -0.12972 0.67835 -0.89353 0.00000 0.00000
|
||
|
23 9D-2 0.46855 0.25785 0.70097 0.00000 0.00000
|
||
|
24 10F 0 0.00000 0.00000 0.00000 0.11964 0.63038
|
||
|
25 10F+1 0.46029 -0.00164 0.07106 0.00000 0.00000
|
||
|
26 10F-1 0.46077 0.22271 0.06269 0.00000 0.00000
|
||
|
27 10F+2 0.00000 0.00000 0.00000 0.15207 -0.53548
|
||
|
28 10F-2 0.00000 0.00000 0.00000 0.11321 -0.06640
|
||
|
29 10F+3 -0.10739 0.08265 0.06255 0.00000 0.00000
|
||
|
30 10F-3 0.09432 0.12393 -0.18608 0.00000 0.00000
|
||
|
31 2 O 1S -0.01246 0.03115 0.01723 0.00000 0.00000
|
||
|
32 2S 0.17357 -0.10836 0.27872 0.00000 0.00000
|
||
|
33 3S 0.10805 -0.15136 0.07447 0.00000 0.00000
|
||
|
34 4S -0.90276 3.54164 -0.95791 0.00000 0.00000
|
||
|
35 5PX 0.04534 -0.05448 -0.18792 0.00000 0.00000
|
||
|
36 5PY -0.00118 0.09043 0.01620 0.00000 0.00000
|
||
|
37 5PZ 0.00000 0.00000 0.00000 -0.01809 -0.00106
|
||
|
38 6PX 0.04677 0.35342 0.25267 0.00000 0.00000
|
||
|
39 6PY -0.11916 0.13896 -0.20891 0.00000 0.00000
|
||
|
40 6PZ 0.00000 0.00000 0.00000 0.09836 0.02527
|
||
|
41 7PX 0.64093 0.57842 -0.19613 0.00000 0.00000
|
||
|
42 7PY -0.67455 1.27555 -0.49569 0.00000 0.00000
|
||
|
43 7PZ 0.00000 0.00000 0.00000 -0.25679 0.06804
|
||
|
44 8D 0 -0.00140 -0.00736 -0.00050 0.00000 0.00000
|
||
|
45 8D+1 0.00000 0.00000 0.00000 -0.00505 -0.00359
|
||
|
46 8D-1 0.00000 0.00000 0.00000 -0.00701 0.00340
|
||
|
47 8D+2 -0.00069 0.00638 -0.00983 0.00000 0.00000
|
||
|
48 8D-2 0.00670 -0.00518 0.00726 0.00000 0.00000
|
||
|
49 9D 0 -0.05731 -0.25810 0.21379 0.00000 0.00000
|
||
|
50 9D+1 0.00000 0.00000 0.00000 -0.11453 0.03148
|
||
|
51 9D-1 0.00000 0.00000 0.00000 -0.19577 0.06698
|
||
|
52 9D+2 0.46587 -0.30508 -0.14566 0.00000 0.00000
|
||
|
53 9D-2 0.16151 0.15789 0.01973 0.00000 0.00000
|
||
|
54 10F 0 0.00000 0.00000 0.00000 -0.03235 0.00001
|
||
|
55 10F+1 0.00650 -0.04475 -0.05934 0.00000 0.00000
|
||
|
56 10F-1 -0.01458 -0.03590 0.04644 0.00000 0.00000
|
||
|
57 10F+2 0.00000 0.00000 0.00000 -0.05014 -0.01733
|
||
|
58 10F-2 0.00000 0.00000 0.00000 0.00816 -0.00639
|
||
|
59 10F+3 -0.00443 0.02555 0.01859 0.00000 0.00000
|
||
|
60 10F-3 0.01787 -0.09397 -0.02770 0.00000 0.00000
|
||
|
61 3 H 1S 0.11265 -0.18824 -0.36703 0.00000 0.00000
|
||
|
62 2S -0.80048 -0.00896 3.99080 0.00000 0.00000
|
||
|
63 3S -0.51485 -0.08686 0.32706 0.00000 0.00000
|
||
|
64 4PX -0.01869 0.04508 0.18694 0.00000 0.00000
|
||
|
65 4PY -0.02895 0.04565 -0.12633 0.00000 0.00000
|
||
|
66 4PZ 0.00000 0.00000 0.00000 0.08254 -0.24100
|
||
|
67 5PX -0.20856 -0.17688 1.55325 0.00000 0.00000
|
||
|
68 5PY 0.17799 -0.30160 -0.33384 0.00000 0.00000
|
||
|
69 5PZ 0.00000 0.00000 0.00000 -0.31723 0.36695
|
||
|
70 6D 0 -0.03149 0.07298 -0.13346 0.00000 0.00000
|
||
|
71 6D+1 0.00000 0.00000 0.00000 0.13933 -0.01840
|
||
|
72 6D-1 0.00000 0.00000 0.00000 0.05661 0.20121
|
||
|
73 6D+2 -0.02918 0.04804 0.07483 0.00000 0.00000
|
||
|
74 6D-2 0.00436 0.06345 -0.08985 0.00000 0.00000
|
||
|
75 4 H 1S -0.17059 0.64875 0.78688 0.00000 0.00000
|
||
|
76 2S -0.56859 -1.98568 -0.86926 0.00000 0.00000
|
||
|
77 3S -0.55618 0.42731 0.11172 0.00000 0.00000
|
||
|
78 4PX -0.01826 0.10208 0.14109 0.00000 0.00000
|
||
|
79 4PY 0.04257 -0.05467 -0.12196 0.00000 0.00000
|
||
|
80 4PZ 0.00000 0.00000 0.00000 -0.04615 0.00366
|
||
|
81 5PX 0.18314 0.47033 0.14238 0.00000 0.00000
|
||
|
82 5PY -0.41733 -0.30287 0.00453 0.00000 0.00000
|
||
|
83 5PZ 0.00000 0.00000 0.00000 0.01084 0.00506
|
||
|
84 6D 0 0.01925 0.12087 -0.13433 0.00000 0.00000
|
||
|
85 6D+1 0.00000 0.00000 0.00000 -0.01044 0.00874
|
||
|
86 6D-1 0.00000 0.00000 0.00000 -0.03630 -0.12036
|
||
|
87 6D+2 -0.00561 0.00783 -0.08314 0.00000 0.00000
|
||
|
88 6D-2 0.00630 0.03039 -0.03011 0.00000 0.00000
|
||
|
89 5 H 1S 0.66465 0.09399 0.23744 0.26495 -0.01938
|
||
|
90 2S -3.23765 -1.50377 -1.53441 -4.21529 0.12434
|
||
|
91 3S -0.59879 -0.24319 -0.10670 -0.38856 0.02368
|
||
|
92 4PX 0.02692 0.05310 0.09910 0.11459 -0.15575
|
||
|
93 4PY 0.02719 0.11135 0.01452 -0.03688 -0.03712
|
||
|
94 4PZ 0.07706 0.05579 0.04150 0.27402 0.09725
|
||
|
95 5PX 0.47653 0.24726 0.01829 0.79166 0.38320
|
||
|
96 5PY 0.44867 0.03469 0.40280 0.81905 -0.06302
|
||
|
97 5PZ 0.94236 0.59724 0.47849 1.17375 -0.23579
|
||
|
98 6D 0 -0.06988 -0.00178 0.02584 -0.19469 0.01303
|
||
|
99 6D+1 -0.03218 -0.09112 -0.05067 -0.12336 -0.02865
|
||
|
100 6D-1 -0.00998 -0.04178 -0.00946 -0.02411 -0.04876
|
||
|
101 6D+2 -0.03379 0.09531 -0.10077 -0.00902 -0.04063
|
||
|
102 6D-2 -0.04601 -0.08014 -0.05270 -0.04480 0.14064
|
||
|
103 6 H 1S 0.66465 0.09399 0.23744 -0.26495 0.01938
|
||
|
104 2S -3.23765 -1.50377 -1.53441 4.21529 -0.12434
|
||
|
105 3S -0.59879 -0.24319 -0.10670 0.38856 -0.02368
|
||
|
106 4PX 0.02692 0.05310 0.09910 -0.11459 0.15575
|
||
|
107 4PY 0.02719 0.11135 0.01452 0.03688 0.03712
|
||
|
108 4PZ -0.07706 -0.05579 -0.04150 0.27402 0.09725
|
||
|
109 5PX 0.47653 0.24726 0.01829 -0.79166 -0.38320
|
||
|
110 5PY 0.44867 0.03469 0.40280 -0.81905 0.06302
|
||
|
111 5PZ -0.94236 -0.59724 -0.47849 1.17375 -0.23579
|
||
|
112 6D 0 -0.06988 -0.00178 0.02584 0.19469 -0.01303
|
||
|
113 6D+1 0.03218 0.09112 0.05067 -0.12336 -0.02865
|
||
|
114 6D-1 0.00998 0.04178 0.00946 -0.02411 -0.04876
|
||
|
115 6D+2 -0.03379 0.09531 -0.10077 0.00902 0.04063
|
||
|
116 6D-2 -0.04601 -0.08014 -0.05270 0.04480 -0.14064
|
||
|
56 57 58 59 60
|
||
|
V V V V V
|
||
|
Eigenvalues -- 3.11713 3.14440 3.22595 3.24074 3.31099
|
||
|
1 1 C 1S -0.01028 0.00000 -0.00372 0.00000 0.00000
|
||
|
2 2S 0.02592 0.00000 0.06778 0.00000 0.00000
|
||
|
3 3S 0.04491 0.00000 0.06517 0.00000 0.00000
|
||
|
4 4S -0.00524 0.00000 -0.55232 0.00000 0.00000
|
||
|
5 5PX -0.65963 0.00000 -0.35424 0.00000 0.00000
|
||
|
6 5PY -0.14400 0.00000 -0.23673 0.00000 0.00000
|
||
|
7 5PZ 0.00000 -0.07149 0.00000 -0.13039 -0.77504
|
||
|
8 6PX 3.19070 0.00000 1.69915 0.00000 0.00000
|
||
|
9 6PY 0.33363 0.00000 0.45886 0.00000 0.00000
|
||
|
10 6PZ 0.00000 0.41128 0.00000 0.48398 3.42998
|
||
|
11 7PX 0.83790 0.00000 0.50981 0.00000 0.00000
|
||
|
12 7PY -0.01381 0.00000 0.24410 0.00000 0.00000
|
||
|
13 7PZ 0.00000 0.48136 0.00000 0.13739 0.86538
|
||
|
14 8D 0 0.07730 0.00000 -0.30746 0.00000 0.00000
|
||
|
15 8D+1 0.00000 -0.63612 0.00000 0.19189 0.50878
|
||
|
16 8D-1 0.00000 0.50466 0.00000 0.40865 0.52003
|
||
|
17 8D+2 0.09118 0.00000 0.26139 0.00000 0.00000
|
||
|
18 8D-2 -0.36447 0.00000 0.32319 0.00000 0.00000
|
||
|
19 9D 0 0.84791 0.00000 1.14641 0.00000 0.00000
|
||
|
20 9D+1 0.00000 1.27989 0.00000 -0.09719 0.17741
|
||
|
21 9D-1 0.00000 -0.79103 0.00000 -0.33384 0.06622
|
||
|
22 9D+2 -0.72163 0.00000 -0.79100 0.00000 0.00000
|
||
|
23 9D-2 1.04226 0.00000 -0.46705 0.00000 0.00000
|
||
|
24 10F 0 0.00000 0.12454 0.00000 0.40168 -0.22006
|
||
|
25 10F+1 0.07936 0.00000 -0.22609 0.00000 0.00000
|
||
|
26 10F-1 -0.06238 0.00000 0.20184 0.00000 0.00000
|
||
|
27 10F+2 0.00000 -0.12450 0.00000 0.49475 -0.24881
|
||
|
28 10F-2 0.00000 0.12550 0.00000 -0.43880 -0.21519
|
||
|
29 10F+3 0.31187 0.00000 -0.29085 0.00000 0.00000
|
||
|
30 10F-3 0.13264 0.00000 -0.11382 0.00000 0.00000
|
||
|
31 2 O 1S -0.02108 0.00000 -0.01705 0.00000 0.00000
|
||
|
32 2S -0.12538 0.00000 -0.03531 0.00000 0.00000
|
||
|
33 3S -0.00281 0.00000 0.01207 0.00000 0.00000
|
||
|
34 4S 0.02509 0.00000 0.43334 0.00000 0.00000
|
||
|
35 5PX 0.08604 0.00000 0.01411 0.00000 0.00000
|
||
|
36 5PY 0.05353 0.00000 0.04975 0.00000 0.00000
|
||
|
37 5PZ 0.00000 -0.00190 0.00000 0.13144 -0.17201
|
||
|
38 6PX -0.08209 0.00000 -0.03455 0.00000 0.00000
|
||
|
39 6PY 0.06656 0.00000 -0.00008 0.00000 0.00000
|
||
|
40 6PZ 0.00000 -0.04442 0.00000 -0.08599 0.07369
|
||
|
41 7PX 0.10611 0.00000 -0.57734 0.00000 0.00000
|
||
|
42 7PY -0.20785 0.00000 0.03981 0.00000 0.00000
|
||
|
43 7PZ 0.00000 -0.46421 0.00000 0.03250 -0.50714
|
||
|
44 8D 0 0.00157 0.00000 0.00029 0.00000 0.00000
|
||
|
45 8D+1 0.00000 -0.00839 0.00000 0.00046 0.00230
|
||
|
46 8D-1 0.00000 -0.00794 0.00000 -0.01707 0.01373
|
||
|
47 8D+2 0.00889 0.00000 0.01277 0.00000 0.00000
|
||
|
48 8D-2 -0.02564 0.00000 -0.00567 0.00000 0.00000
|
||
|
49 9D 0 -0.24448 0.00000 -0.14495 0.00000 0.00000
|
||
|
50 9D+1 0.00000 -0.19990 0.00000 -0.10979 -0.04489
|
||
|
51 9D-1 0.00000 -0.37219 0.00000 0.17805 -0.39111
|
||
|
52 9D+2 0.19324 0.00000 0.14137 0.00000 0.00000
|
||
|
53 9D-2 -0.10117 0.00000 -0.64901 0.00000 0.00000
|
||
|
54 10F 0 0.00000 0.03004 0.00000 0.03649 -0.00163
|
||
|
55 10F+1 0.03552 0.00000 0.02388 0.00000 0.00000
|
||
|
56 10F-1 -0.00987 0.00000 -0.01422 0.00000 0.00000
|
||
|
57 10F+2 0.00000 0.03211 0.00000 0.07668 0.01195
|
||
|
58 10F-2 0.00000 0.02356 0.00000 0.05333 -0.00210
|
||
|
59 10F+3 -0.05088 0.00000 -0.03886 0.00000 0.00000
|
||
|
60 10F-3 0.03921 0.00000 0.00387 0.00000 0.00000
|
||
|
61 3 H 1S -0.15026 0.00000 0.00353 0.00000 0.00000
|
||
|
62 2S 3.28549 0.00000 1.83547 0.00000 0.00000
|
||
|
63 3S 0.26050 0.00000 0.14494 0.00000 0.00000
|
||
|
64 4PX 0.25821 0.00000 0.09275 0.00000 0.00000
|
||
|
65 4PY 0.20889 0.00000 -0.15855 0.00000 0.00000
|
||
|
66 4PZ 0.00000 0.13118 0.00000 0.05447 0.01214
|
||
|
67 5PX 1.14349 0.00000 0.53224 0.00000 0.00000
|
||
|
68 5PY -0.64171 0.00000 -0.44608 0.00000 0.00000
|
||
|
69 5PZ 0.00000 0.48548 0.00000 -0.18138 -0.37822
|
||
|
70 6D 0 -0.13031 0.00000 0.24638 0.00000 0.00000
|
||
|
71 6D+1 0.00000 0.19421 0.00000 -0.04357 -0.04894
|
||
|
72 6D-1 0.00000 -0.13990 0.00000 0.01218 0.12459
|
||
|
73 6D+2 0.14711 0.00000 0.17223 0.00000 0.00000
|
||
|
74 6D-2 0.04519 0.00000 -0.23881 0.00000 0.00000
|
||
|
75 4 H 1S -0.50259 0.00000 -0.49245 0.00000 0.00000
|
||
|
76 2S 0.46656 0.00000 0.47945 0.00000 0.00000
|
||
|
77 3S -0.26563 0.00000 -0.12602 0.00000 0.00000
|
||
|
78 4PX -0.12468 0.00000 -0.15353 0.00000 0.00000
|
||
|
79 4PY -0.00653 0.00000 -0.14613 0.00000 0.00000
|
||
|
80 4PZ 0.00000 -0.06133 0.00000 -0.01184 0.07988
|
||
|
81 5PX -0.00983 0.00000 0.22838 0.00000 0.00000
|
||
|
82 5PY 0.16073 0.00000 0.20152 0.00000 0.00000
|
||
|
83 5PZ 0.00000 0.06938 0.00000 0.07006 0.02702
|
||
|
84 6D 0 0.12874 0.00000 -0.03037 0.00000 0.00000
|
||
|
85 6D+1 0.00000 0.05265 0.00000 0.14681 -0.03238
|
||
|
86 6D-1 0.00000 0.26696 0.00000 0.35188 -0.13379
|
||
|
87 6D+2 0.12601 0.00000 -0.09948 0.00000 0.00000
|
||
|
88 6D-2 0.07699 0.00000 0.04421 0.00000 0.00000
|
||
|
89 5 H 1S 0.03070 0.05896 -0.01976 0.07275 0.18417
|
||
|
90 2S -1.57064 -0.65732 -0.78007 -0.21750 -2.39642
|
||
|
91 3S -0.10281 -0.12861 -0.03493 -0.16158 -0.47873
|
||
|
92 4PX 0.08894 -0.12047 0.09245 -0.10991 -0.14430
|
||
|
93 4PY -0.10000 0.17890 0.09346 -0.20916 -0.03837
|
||
|
94 4PZ 0.08601 0.09714 -0.04628 -0.06617 -0.24972
|
||
|
95 5PX 0.06232 -0.10759 0.41469 0.18292 0.86503
|
||
|
96 5PY 0.31621 0.30895 0.07332 0.51887 0.65064
|
||
|
97 5PZ 0.63107 0.07954 0.16583 0.09788 1.21042
|
||
|
98 6D 0 -0.02823 -0.03237 0.08781 0.06182 -0.03576
|
||
|
99 6D+1 -0.12560 0.16311 -0.03563 -0.06998 0.02263
|
||
|
100 6D-1 -0.04010 -0.20459 -0.08292 0.02245 -0.10375
|
||
|
101 6D+2 -0.05595 -0.02284 -0.12488 0.14587 -0.10215
|
||
|
102 6D-2 0.11037 0.01840 -0.08212 0.04762 -0.14929
|
||
|
103 6 H 1S 0.03070 -0.05896 -0.01976 -0.07275 -0.18417
|
||
|
104 2S -1.57064 0.65732 -0.78007 0.21750 2.39642
|
||
|
105 3S -0.10281 0.12861 -0.03493 0.16158 0.47873
|
||
|
106 4PX 0.08894 0.12047 0.09245 0.10991 0.14430
|
||
|
107 4PY -0.10000 -0.17890 0.09346 0.20916 0.03837
|
||
|
108 4PZ -0.08601 0.09714 0.04628 -0.06617 -0.24972
|
||
|
109 5PX 0.06232 0.10759 0.41469 -0.18292 -0.86503
|
||
|
110 5PY 0.31621 -0.30895 0.07332 -0.51887 -0.65064
|
||
|
111 5PZ -0.63107 0.07954 -0.16583 0.09788 1.21042
|
||
|
112 6D 0 -0.02823 0.03237 0.08781 -0.06182 0.03576
|
||
|
113 6D+1 0.12560 0.16311 0.03563 -0.06998 0.02263
|
||
|
114 6D-1 0.04010 -0.20459 0.08292 0.02245 -0.10375
|
||
|
115 6D+2 -0.05595 0.02284 -0.12488 -0.14587 0.10215
|
||
|
116 6D-2 0.11037 -0.01840 -0.08212 -0.04762 0.14929
|
||
|
61 62 63 64 65
|
||
|
V V V V V
|
||
|
Eigenvalues -- 3.31160 3.34029 3.38755 3.49621 3.61315
|
||
|
1 1 C 1S 0.00389 -0.01214 0.01025 -0.02616 0.00000
|
||
|
2 2S 0.07339 0.04351 0.04360 0.09597 0.00000
|
||
|
3 3S -0.02522 0.16775 0.08509 0.18426 0.00000
|
||
|
4 4S 0.31162 -0.03197 -0.33411 -0.31020 0.00000
|
||
|
5 5PX -0.64619 -0.09158 0.08010 -0.28175 0.00000
|
||
|
6 5PY -0.08073 -0.34998 -0.28676 -0.20629 0.00000
|
||
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00664
|
||
|
8 6PX 2.95663 0.33694 -0.39318 1.27837 0.00000
|
||
|
9 6PY 0.11364 1.54557 1.12624 0.94033 0.00000
|
||
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 -0.01509
|
||
|
11 7PX 0.53869 0.39818 -0.59470 -0.09656 0.00000
|
||
|
12 7PY 0.07450 0.07835 0.05336 0.20233 0.00000
|
||
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.05489
|
||
|
14 8D 0 0.51601 0.23745 0.52203 0.19673 0.00000
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.01549
|
||
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.03481
|
||
|
17 8D+2 -0.50591 0.38008 0.42453 -0.35198 0.00000
|
||
|
18 8D-2 0.32510 0.61509 -0.38957 -0.15523 0.00000
|
||
|
19 9D 0 -0.14895 0.28883 -0.89206 0.37053 0.00000
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.02110
|
||
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.05525
|
||
|
22 9D+2 -0.01157 -0.04490 -0.06665 1.03630 0.00000
|
||
|
23 9D-2 0.21200 -0.60502 0.48291 0.65344 0.00000
|
||
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 -0.07877
|
||
|
25 10F+1 -0.06164 0.10901 -0.30134 0.30558 0.00000
|
||
|
26 10F-1 -0.16906 -0.25055 0.20028 -0.07946 0.00000
|
||
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.17675
|
||
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 -0.01899
|
||
|
29 10F+3 -0.16277 0.33349 -0.29729 -0.29631 0.00000
|
||
|
30 10F-3 0.25362 0.22008 -0.06168 -0.38136 0.00000
|
||
|
31 2 O 1S 0.02123 -0.02979 -0.03041 -0.02393 0.00000
|
||
|
32 2S 0.07715 -0.08612 -0.16976 0.17437 0.00000
|
||
|
33 3S -0.01260 -0.01030 -0.05240 0.06767 0.00000
|
||
|
34 4S 1.08529 1.05151 1.58528 1.06185 0.00000
|
||
|
35 5PX -0.03188 0.07103 -0.06428 0.00532 0.00000
|
||
|
36 5PY -0.14490 0.37553 0.37502 0.17516 0.00000
|
||
|
37 5PZ 0.00000 0.00000 0.00000 0.00000 0.12286
|
||
|
38 6PX 0.19652 -0.04394 0.28843 -0.04750 0.00000
|
||
|
39 6PY -0.06097 -0.14506 -0.36994 0.32398 0.00000
|
||
|
40 6PZ 0.00000 0.00000 0.00000 0.00000 -0.07396
|
||
|
41 7PX 0.57911 -0.11738 0.60313 0.18300 0.00000
|
||
|
42 7PY -0.33986 1.01127 0.57678 0.33654 0.00000
|
||
|
43 7PZ 0.00000 0.00000 0.00000 0.00000 0.07918
|
||
|
44 8D 0 -0.00912 0.00884 0.01607 0.01489 0.00000
|
||
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 -0.01170
|
||
|
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00298
|
||
|
47 8D+2 -0.00017 0.04240 0.02457 0.00488 0.00000
|
||
|
48 8D-2 0.01605 0.00334 0.00900 0.00064 0.00000
|
||
|
49 9D 0 0.03318 -0.31696 -0.10755 -0.17529 0.00000
|
||
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.04659
|
||
|
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.10402
|
||
|
52 9D+2 0.31409 -0.37342 -0.29834 -0.22618 0.00000
|
||
|
53 9D-2 -0.37025 0.27193 -0.14615 -0.02027 0.00000
|
||
|
54 10F 0 0.00000 0.00000 0.00000 0.00000 0.00737
|
||
|
55 10F+1 -0.02904 0.02582 -0.07167 0.03970 0.00000
|
||
|
56 10F-1 0.02132 0.02585 0.00082 -0.06754 0.00000
|
||
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00662
|
||
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 -0.01199
|
||
|
59 10F+3 0.00158 0.07777 -0.03798 -0.03056 0.00000
|
||
|
60 10F-3 -0.03039 -0.03092 0.02533 -0.07753 0.00000
|
||
|
61 3 H 1S -0.08881 -0.14428 0.02045 -0.14141 0.00000
|
||
|
62 2S 2.15926 0.08826 -0.73016 0.63477 0.00000
|
||
|
63 3S 0.49240 0.20803 -0.27696 0.03543 0.00000
|
||
|
64 4PX -0.36011 -0.05951 0.13015 -0.17940 0.00000
|
||
|
65 4PY 0.17930 -0.03204 -0.11037 -0.11826 0.00000
|
||
|
66 4PZ 0.00000 0.00000 0.00000 0.00000 0.36971
|
||
|
67 5PX 1.60872 -0.09753 -0.38942 0.69672 0.00000
|
||
|
68 5PY -0.66067 -0.45375 0.35791 0.37911 0.00000
|
||
|
69 5PZ 0.00000 0.00000 0.00000 0.00000 -0.27197
|
||
|
70 6D 0 0.01622 -0.04968 -0.01085 0.01058 0.00000
|
||
|
71 6D+1 0.00000 0.00000 0.00000 0.00000 0.15273
|
||
|
72 6D-1 0.00000 0.00000 0.00000 0.00000 0.40759
|
||
|
73 6D+2 0.15598 -0.21925 -0.05948 0.00898 0.00000
|
||
|
74 6D-2 -0.04536 -0.16008 0.02573 -0.00125 0.00000
|
||
|
75 4 H 1S 0.11147 0.07662 0.24123 0.10620 0.00000
|
||
|
76 2S -1.50258 -0.12186 -1.23773 -0.24703 0.00000
|
||
|
77 3S -0.13988 0.10846 0.19271 0.12990 0.00000
|
||
|
78 4PX 0.00714 -0.03156 0.05283 -0.04158 0.00000
|
||
|
79 4PY -0.01521 0.08252 -0.09554 -0.23850 0.00000
|
||
|
80 4PZ 0.00000 0.00000 0.00000 0.00000 -0.02666
|
||
|
81 5PX 0.63248 -0.04279 0.46061 0.03667 0.00000
|
||
|
82 5PY -0.24433 -0.29591 -0.01448 0.21765 0.00000
|
||
|
83 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00551
|
||
|
84 6D 0 -0.21434 0.11699 -0.24620 0.39186 0.00000
|
||
|
85 6D+1 0.00000 0.00000 0.00000 0.00000 0.04961
|
||
|
86 6D-1 0.00000 0.00000 0.00000 0.00000 -0.16484
|
||
|
87 6D+2 -0.22441 -0.03034 -0.13663 0.28504 0.00000
|
||
|
88 6D-2 0.04042 0.01337 0.18547 -0.17377 0.00000
|
||
|
89 5 H 1S 0.18055 -0.06439 -0.04250 -0.26976 -0.00511
|
||
|
90 2S -1.31366 -0.49866 0.21749 -0.58096 -0.02971
|
||
|
91 3S -0.23480 -0.23082 0.07414 -0.09905 -0.03347
|
||
|
92 4PX -0.07028 0.02334 -0.15299 -0.08588 0.25055
|
||
|
93 4PY -0.02153 -0.11423 -0.05207 -0.04657 -0.01958
|
||
|
94 4PZ -0.13011 -0.21288 -0.02564 -0.01971 -0.13992
|
||
|
95 5PX 0.04836 0.17917 0.07405 0.05719 -0.17925
|
||
|
96 5PY 0.30020 0.35020 -0.33182 0.29019 0.03091
|
||
|
97 5PZ 0.89380 0.39921 0.28908 0.44098 0.09971
|
||
|
98 6D 0 -0.04750 -0.07091 -0.13467 -0.17529 0.13589
|
||
|
99 6D+1 0.02908 -0.03868 -0.03302 0.06755 -0.04381
|
||
|
100 6D-1 -0.10070 0.05627 0.03628 -0.11887 -0.27020
|
||
|
101 6D+2 0.07082 -0.07915 -0.05288 -0.15961 -0.20714
|
||
|
102 6D-2 0.09919 -0.10994 0.16668 -0.08622 0.38136
|
||
|
103 6 H 1S 0.18055 -0.06439 -0.04250 -0.26976 0.00511
|
||
|
104 2S -1.31366 -0.49866 0.21749 -0.58096 0.02971
|
||
|
105 3S -0.23480 -0.23082 0.07414 -0.09905 0.03347
|
||
|
106 4PX -0.07028 0.02334 -0.15299 -0.08588 -0.25055
|
||
|
107 4PY -0.02153 -0.11423 -0.05207 -0.04657 0.01958
|
||
|
108 4PZ 0.13011 0.21288 0.02564 0.01971 -0.13992
|
||
|
109 5PX 0.04836 0.17917 0.07405 0.05719 0.17925
|
||
|
110 5PY 0.30020 0.35020 -0.33182 0.29019 -0.03091
|
||
|
111 5PZ -0.89380 -0.39921 -0.28908 -0.44098 0.09971
|
||
|
112 6D 0 -0.04750 -0.07091 -0.13467 -0.17529 -0.13589
|
||
|
113 6D+1 -0.02908 0.03868 0.03302 -0.06755 -0.04381
|
||
|
114 6D-1 0.10070 -0.05627 -0.03628 0.11887 -0.27020
|
||
|
115 6D+2 0.07082 -0.07915 -0.05288 -0.15961 0.20714
|
||
|
116 6D-2 0.09919 -0.10994 0.16668 -0.08622 -0.38136
|
||
|
66 67 68 69 70
|
||
|
V V V V V
|
||
|
Eigenvalues -- 3.63118 3.69369 3.70366 3.74463 3.75777
|
||
|
1 1 C 1S 0.00000 0.00000 0.00723 -0.00489 0.00000
|
||
|
2 2S 0.00000 0.00000 -0.22805 0.24106 0.00000
|
||
|
3 3S 0.00000 0.00000 -0.18511 0.18462 0.00000
|
||
|
4 4S 0.00000 0.00000 0.40444 -0.74736 0.00000
|
||
|
5 5PX 0.00000 0.00000 -0.49898 -0.05941 0.00000
|
||
|
6 5PY 0.00000 0.00000 0.32740 -0.41849 0.00000
|
||
|
7 5PZ -0.08258 -0.56955 0.00000 0.00000 -0.17725
|
||
|
8 6PX 0.00000 0.00000 3.28155 0.62110 0.00000
|
||
|
9 6PY 0.00000 0.00000 -0.69348 0.99211 0.00000
|
||
|
10 6PZ 0.42700 3.81331 0.00000 0.00000 1.38195
|
||
|
11 7PX 0.00000 0.00000 0.64516 0.03138 0.00000
|
||
|
12 7PY 0.00000 0.00000 -0.17908 0.30331 0.00000
|
||
|
13 7PZ -0.08264 0.74612 0.00000 0.00000 0.00749
|
||
|
14 8D 0 0.00000 0.00000 0.10400 -0.36783 0.00000
|
||
|
15 8D+1 0.00015 0.03770 0.00000 0.00000 0.31670
|
||
|
16 8D-1 -0.09139 0.08889 0.00000 0.00000 -0.37378
|
||
|
17 8D+2 0.00000 0.00000 0.19809 -0.13775 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.15696 0.23896 0.00000
|
||
|
19 9D 0 0.00000 0.00000 0.84790 1.39016 0.00000
|
||
|
20 9D+1 0.19503 1.59877 0.00000 0.00000 -0.12401
|
||
|
21 9D-1 -0.13805 1.34400 0.00000 0.00000 1.24450
|
||
|
22 9D+2 0.00000 0.00000 -1.82715 0.64624 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.58062 -0.39302 0.00000
|
||
|
24 10F 0 -0.20496 0.07688 0.00000 0.00000 0.03993
|
||
|
25 10F+1 0.00000 0.00000 -0.22477 0.21011 0.00000
|
||
|
26 10F-1 0.00000 0.00000 0.56101 -0.10634 0.00000
|
||
|
27 10F+2 -0.20960 0.01113 0.00000 0.00000 0.03804
|
||
|
28 10F-2 0.15747 0.51184 0.00000 0.00000 0.24585
|
||
|
29 10F+3 0.00000 0.00000 0.11920 -0.04015 0.00000
|
||
|
30 10F-3 0.00000 0.00000 0.04417 -0.45578 0.00000
|
||
|
31 2 O 1S 0.00000 0.00000 0.00384 -0.01480 0.00000
|
||
|
32 2S 0.00000 0.00000 -0.19491 0.32880 0.00000
|
||
|
33 3S 0.00000 0.00000 -0.05247 0.13115 0.00000
|
||
|
34 4S 0.00000 0.00000 -0.83099 1.36212 0.00000
|
||
|
35 5PX 0.00000 0.00000 -0.08565 -0.10420 0.00000
|
||
|
36 5PY 0.00000 0.00000 -0.07329 0.05643 0.00000
|
||
|
37 5PZ -0.45474 0.16714 0.00000 0.00000 0.15540
|
||
|
38 6PX 0.00000 0.00000 0.13455 0.11486 0.00000
|
||
|
39 6PY 0.00000 0.00000 -0.41365 0.46089 0.00000
|
||
|
40 6PZ 0.36398 -0.13796 0.00000 0.00000 -0.05719
|
||
|
41 7PX 0.00000 0.00000 -0.06638 -0.09856 0.00000
|
||
|
42 7PY 0.00000 0.00000 -0.48235 0.30511 0.00000
|
||
|
43 7PZ -0.28020 0.13618 0.00000 0.00000 0.46921
|
||
|
44 8D 0 0.00000 0.00000 -0.01871 0.00329 0.00000
|
||
|
45 8D+1 0.01846 -0.02051 0.00000 0.00000 0.01801
|
||
|
46 8D-1 -0.00855 0.01651 0.00000 0.00000 0.00004
|
||
|
47 8D+2 0.00000 0.00000 -0.03849 0.06052 0.00000
|
||
|
48 8D-2 0.00000 0.00000 0.00202 -0.01747 0.00000
|
||
|
49 9D 0 0.00000 0.00000 -0.11270 -0.03909 0.00000
|
||
|
50 9D+1 -0.16158 0.02030 0.00000 0.00000 0.07946
|
||
|
51 9D-1 -0.40273 0.03963 0.00000 0.00000 0.05447
|
||
|
52 9D+2 0.00000 0.00000 0.09915 -0.01711 0.00000
|
||
|
53 9D-2 0.00000 0.00000 -0.14948 -0.20299 0.00000
|
||
|
54 10F 0 -0.05335 0.01767 0.00000 0.00000 -0.06279
|
||
|
55 10F+1 0.00000 0.00000 0.02607 -0.01293 0.00000
|
||
|
56 10F-1 0.00000 0.00000 0.03973 -0.06267 0.00000
|
||
|
57 10F+2 0.01431 -0.05907 0.00000 0.00000 0.04699
|
||
|
58 10F-2 0.03313 0.00468 0.00000 0.00000 0.00070
|
||
|
59 10F+3 0.00000 0.00000 -0.00772 -0.02035 0.00000
|
||
|
60 10F-3 0.00000 0.00000 0.03953 -0.04499 0.00000
|
||
|
61 3 H 1S 0.00000 0.00000 0.48513 0.01088 0.00000
|
||
|
62 2S 0.00000 0.00000 3.35110 0.38747 0.00000
|
||
|
63 3S 0.00000 0.00000 0.48097 0.06863 0.00000
|
||
|
64 4PX 0.00000 0.00000 -0.19628 -0.07533 0.00000
|
||
|
65 4PY 0.00000 0.00000 -0.08553 -0.25750 0.00000
|
||
|
66 4PZ -0.13662 -0.05526 0.00000 0.00000 -0.10996
|
||
|
67 5PX 0.00000 0.00000 1.76784 0.23569 0.00000
|
||
|
68 5PY 0.00000 0.00000 -0.69218 0.06478 0.00000
|
||
|
69 5PZ 0.15921 0.18922 0.00000 0.00000 -0.20327
|
||
|
70 6D 0 0.00000 0.00000 -0.41566 -0.55844 0.00000
|
||
|
71 6D+1 0.06810 -0.13326 0.00000 0.00000 -0.10332
|
||
|
72 6D-1 0.34959 -0.27020 0.00000 0.00000 -0.21806
|
||
|
73 6D+2 0.00000 0.00000 0.14827 -0.16153 0.00000
|
||
|
74 6D-2 0.00000 0.00000 -0.18389 0.23782 0.00000
|
||
|
75 4 H 1S 0.00000 0.00000 -0.05652 -0.12088 0.00000
|
||
|
76 2S 0.00000 0.00000 -0.06827 -0.15593 0.00000
|
||
|
77 3S 0.00000 0.00000 -0.09525 0.00015 0.00000
|
||
|
78 4PX 0.00000 0.00000 0.04020 -0.20289 0.00000
|
||
|
79 4PY 0.00000 0.00000 -0.13631 0.02510 0.00000
|
||
|
80 4PZ 0.31387 -0.34576 0.00000 0.00000 0.32227
|
||
|
81 5PX 0.00000 0.00000 0.13947 0.32533 0.00000
|
||
|
82 5PY 0.00000 0.00000 0.15889 -0.00552 0.00000
|
||
|
83 5PZ -0.13750 0.14985 0.00000 0.00000 -0.28486
|
||
|
84 6D 0 0.00000 0.00000 0.27468 -0.21225 0.00000
|
||
|
85 6D+1 0.05404 -0.01523 0.00000 0.00000 0.27111
|
||
|
86 6D-1 0.56738 -0.05724 0.00000 0.00000 0.43613
|
||
|
87 6D+2 0.00000 0.00000 0.09104 -0.20863 0.00000
|
||
|
88 6D-2 0.00000 0.00000 -0.12924 0.12814 0.00000
|
||
|
89 5 H 1S -0.01570 -0.43424 -0.14159 -0.13893 -0.22338
|
||
|
90 2S -0.22299 -3.02817 -1.16566 -0.57857 -0.93799
|
||
|
91 3S 0.07289 -0.55225 -0.26558 0.03202 -0.10102
|
||
|
92 4PX 0.12157 -0.10899 -0.15132 0.00429 0.02897
|
||
|
93 4PY 0.12420 0.11086 0.08290 0.01606 -0.16839
|
||
|
94 4PZ -0.07361 -0.23530 -0.08416 0.02742 -0.02235
|
||
|
95 5PX -0.06055 0.75308 0.59031 0.33345 0.41656
|
||
|
96 5PY -0.05806 0.55261 0.06889 0.40731 0.05415
|
||
|
97 5PZ 0.18755 1.55713 0.55481 -0.03209 0.50962
|
||
|
98 6D 0 0.05619 -0.08884 -0.10534 0.04404 -0.09361
|
||
|
99 6D+1 -0.17973 -0.41284 -0.21523 -0.13083 0.09944
|
||
|
100 6D-1 0.04453 -0.19438 0.06829 -0.12505 -0.27286
|
||
|
101 6D+2 0.23678 0.13378 0.23441 0.11610 -0.34551
|
||
|
102 6D-2 0.10588 0.07228 -0.04120 0.16267 -0.08889
|
||
|
103 6 H 1S 0.01570 0.43424 -0.14159 -0.13893 0.22338
|
||
|
104 2S 0.22299 3.02817 -1.16566 -0.57857 0.93799
|
||
|
105 3S -0.07289 0.55225 -0.26558 0.03202 0.10102
|
||
|
106 4PX -0.12157 0.10899 -0.15132 0.00429 -0.02897
|
||
|
107 4PY -0.12420 -0.11086 0.08290 0.01606 0.16839
|
||
|
108 4PZ -0.07361 -0.23530 0.08416 -0.02742 -0.02235
|
||
|
109 5PX 0.06055 -0.75308 0.59031 0.33345 -0.41656
|
||
|
110 5PY 0.05806 -0.55261 0.06889 0.40731 -0.05415
|
||
|
111 5PZ 0.18755 1.55713 -0.55481 0.03209 0.50962
|
||
|
112 6D 0 -0.05619 0.08884 -0.10534 0.04404 0.09361
|
||
|
113 6D+1 -0.17973 -0.41284 0.21523 0.13083 0.09944
|
||
|
114 6D-1 0.04453 -0.19438 -0.06829 0.12505 -0.27286
|
||
|
115 6D+2 -0.23678 -0.13378 0.23441 0.11610 0.34551
|
||
|
116 6D-2 -0.10588 -0.07228 -0.04120 0.16267 0.08889
|
||
|
71 72 73 74 75
|
||
|
V V V V V
|
||
|
Eigenvalues -- 3.80954 3.82717 3.90082 3.99723 4.02075
|
||
|
1 1 C 1S 0.02581 -0.07806 0.00000 -0.00728 0.00000
|
||
|
2 2S 0.05545 0.26464 0.00000 -0.03379 0.00000
|
||
|
3 3S -0.02799 0.36194 0.00000 -0.04625 0.00000
|
||
|
4 4S -0.09570 -0.07604 0.00000 0.11075 0.00000
|
||
|
5 5PX -0.31742 -0.07986 0.00000 -0.06317 0.00000
|
||
|
6 5PY -0.29003 0.24076 0.00000 0.05101 0.00000
|
||
|
7 5PZ 0.00000 0.00000 -0.06649 0.00000 -0.00149
|
||
|
8 6PX 2.74748 0.60708 0.00000 0.37066 0.00000
|
||
|
9 6PY 0.67607 -0.44909 0.00000 -0.45917 0.00000
|
||
|
10 6PZ 0.00000 0.00000 1.29997 0.00000 0.23145
|
||
|
11 7PX 0.77170 0.30455 0.00000 0.60414 0.00000
|
||
|
12 7PY 0.08572 -0.12611 0.00000 -0.29751 0.00000
|
||
|
13 7PZ 0.00000 0.00000 0.45333 0.00000 0.48286
|
||
|
14 8D 0 -0.00163 -0.09757 0.00000 0.08297 0.00000
|
||
|
15 8D+1 0.00000 0.00000 -0.31397 0.00000 -0.01936
|
||
|
16 8D-1 0.00000 0.00000 0.32964 0.00000 -0.15285
|
||
|
17 8D+2 -0.08175 -0.09661 0.00000 -0.05968 0.00000
|
||
|
18 8D-2 -0.11296 0.01329 0.00000 -0.33296 0.00000
|
||
|
19 9D 0 1.34495 0.28015 0.00000 -0.30612 0.00000
|
||
|
20 9D+1 0.00000 0.00000 1.44253 0.00000 -0.08768
|
||
|
21 9D-1 0.00000 0.00000 0.16179 0.00000 0.54578
|
||
|
22 9D+2 -0.25311 -0.24342 0.00000 -0.10167 0.00000
|
||
|
23 9D-2 1.20668 0.13524 0.00000 0.99855 0.00000
|
||
|
24 10F 0 0.00000 0.00000 0.27476 0.00000 -0.13976
|
||
|
25 10F+1 0.02491 0.51301 0.00000 -0.00954 0.00000
|
||
|
26 10F-1 0.08956 0.47637 0.00000 -0.32756 0.00000
|
||
|
27 10F+2 0.00000 0.00000 0.28180 0.00000 -0.14129
|
||
|
28 10F-2 0.00000 0.00000 0.42326 0.00000 -0.29816
|
||
|
29 10F+3 0.37223 -0.16487 0.00000 -0.23977 0.00000
|
||
|
30 10F-3 -0.56531 0.41553 0.00000 0.12035 0.00000
|
||
|
31 2 O 1S -0.01483 0.02331 0.00000 0.01458 0.00000
|
||
|
32 2S 0.05230 -0.18190 0.00000 0.06854 0.00000
|
||
|
33 3S 0.02306 -0.08044 0.00000 0.00961 0.00000
|
||
|
34 4S -0.81936 -0.35005 0.00000 -0.87852 0.00000
|
||
|
35 5PX 0.08214 -0.00816 0.00000 0.04169 0.00000
|
||
|
36 5PY 0.01501 -0.18819 0.00000 0.00653 0.00000
|
||
|
37 5PZ 0.00000 0.00000 -0.20669 0.00000 0.03033
|
||
|
38 6PX -0.32916 0.04543 0.00000 -0.02369 0.00000
|
||
|
39 6PY 0.49006 -0.10105 0.00000 0.12947 0.00000
|
||
|
40 6PZ 0.00000 0.00000 0.19449 0.00000 0.13248
|
||
|
41 7PX -0.39468 -0.14193 0.00000 0.00770 0.00000
|
||
|
42 7PY 0.30725 -0.02210 0.00000 -0.31602 0.00000
|
||
|
43 7PZ 0.00000 0.00000 0.07642 0.00000 0.20238
|
||
|
44 8D 0 0.02729 -0.01592 0.00000 -0.00442 0.00000
|
||
|
45 8D+1 0.00000 0.00000 0.03165 0.00000 -0.00716
|
||
|
46 8D-1 0.00000 0.00000 -0.00866 0.00000 0.01732
|
||
|
47 8D+2 0.03233 -0.06073 0.00000 0.00841 0.00000
|
||
|
48 8D-2 0.00566 0.00550 0.00000 -0.00735 0.00000
|
||
|
49 9D 0 0.10984 0.16598 0.00000 0.06325 0.00000
|
||
|
50 9D+1 0.00000 0.00000 -0.15498 0.00000 0.10434
|
||
|
51 9D-1 0.00000 0.00000 0.33361 0.00000 -0.02303
|
||
|
52 9D+2 -0.22095 0.29994 0.00000 0.24740 0.00000
|
||
|
53 9D-2 0.28937 -0.01168 0.00000 0.26079 0.00000
|
||
|
54 10F 0 0.00000 0.00000 -0.00517 0.00000 -0.11069
|
||
|
55 10F+1 -0.03233 -0.01270 0.00000 -0.01691 0.00000
|
||
|
56 10F-1 -0.06577 -0.01492 0.00000 0.04867 0.00000
|
||
|
57 10F+2 0.00000 0.00000 0.10088 0.00000 0.05212
|
||
|
58 10F-2 0.00000 0.00000 -0.12708 0.00000 -0.00639
|
||
|
59 10F+3 0.04163 0.00935 0.00000 -0.05619 0.00000
|
||
|
60 10F-3 0.07926 0.05974 0.00000 -0.00346 0.00000
|
||
|
61 3 H 1S 0.53435 -0.46883 0.00000 -0.13494 0.00000
|
||
|
62 2S 2.42854 1.09832 0.00000 0.76295 0.00000
|
||
|
63 3S 0.60126 0.04992 0.00000 0.27169 0.00000
|
||
|
64 4PX -0.12950 0.11081 0.00000 -0.18519 0.00000
|
||
|
65 4PY 0.14942 -0.01000 0.00000 -0.37189 0.00000
|
||
|
66 4PZ 0.00000 0.00000 -0.06808 0.00000 0.54852
|
||
|
67 5PX 1.48574 0.18908 0.00000 0.39597 0.00000
|
||
|
68 5PY -0.27034 -0.00963 0.00000 0.50690 0.00000
|
||
|
69 5PZ 0.00000 0.00000 0.46929 0.00000 -0.58089
|
||
|
70 6D 0 -0.05792 0.13639 0.00000 -0.06635 0.00000
|
||
|
71 6D+1 0.00000 0.00000 0.10136 0.00000 -0.25130
|
||
|
72 6D-1 0.00000 0.00000 0.13450 0.00000 -0.29412
|
||
|
73 6D+2 0.39272 -0.16887 0.00000 0.06156 0.00000
|
||
|
74 6D-2 -0.27772 0.07978 0.00000 0.12212 0.00000
|
||
|
75 4 H 1S -0.05657 -0.11041 0.00000 -0.12380 0.00000
|
||
|
76 2S 1.38800 0.24187 0.00000 0.46351 0.00000
|
||
|
77 3S 0.06816 0.00542 0.00000 -0.21820 0.00000
|
||
|
78 4PX 0.15597 0.16786 0.00000 -0.07533 0.00000
|
||
|
79 4PY 0.48736 0.20580 0.00000 0.04068 0.00000
|
||
|
80 4PZ 0.00000 0.00000 0.70976 0.00000 0.68805
|
||
|
81 5PX -0.83846 -0.19714 0.00000 -0.17671 0.00000
|
||
|
82 5PY -0.05197 -0.16992 0.00000 -0.07770 0.00000
|
||
|
83 5PZ 0.00000 0.00000 -0.45103 0.00000 -0.64615
|
||
|
84 6D 0 -0.33577 -0.21793 0.00000 -0.07503 0.00000
|
||
|
85 6D+1 0.00000 0.00000 -0.19786 0.00000 0.36288
|
||
|
86 6D-1 0.00000 0.00000 -0.32267 0.00000 -0.20410
|
||
|
87 6D+2 0.07625 0.00575 0.00000 0.15135 0.00000
|
||
|
88 6D-2 0.12677 0.23087 0.00000 0.37923 0.00000
|
||
|
89 5 H 1S -0.05905 -0.55854 -0.25014 0.09483 0.11345
|
||
|
90 2S -1.66031 0.13512 -1.36642 -0.18779 -0.42601
|
||
|
91 3S -0.21132 -0.20217 -0.27620 -0.02063 -0.11502
|
||
|
92 4PX -0.07055 -0.05075 0.05436 0.36143 -0.29414
|
||
|
93 4PY -0.13210 -0.11514 -0.26778 0.13257 0.23069
|
||
|
94 4PZ 0.07095 -0.10793 -0.01022 -0.21816 0.04284
|
||
|
95 5PX 0.38956 0.12753 0.04534 -0.51976 0.33574
|
||
|
96 5PY 0.42071 0.24024 0.65254 -0.20480 -0.24817
|
||
|
97 5PZ 0.55544 0.19631 0.61878 0.30514 -0.00707
|
||
|
98 6D 0 -0.06202 -0.16943 -0.12832 -0.17930 0.02173
|
||
|
99 6D+1 0.05369 -0.21487 -0.08171 0.08468 -0.17856
|
||
|
100 6D-1 -0.05373 -0.18230 -0.13438 0.27366 0.05615
|
||
|
101 6D+2 -0.04997 -0.01073 0.09120 0.21913 -0.00213
|
||
|
102 6D-2 -0.25992 -0.15109 -0.16491 -0.29737 0.15971
|
||
|
103 6 H 1S -0.05905 -0.55854 0.25014 0.09483 -0.11345
|
||
|
104 2S -1.66031 0.13512 1.36642 -0.18779 0.42601
|
||
|
105 3S -0.21132 -0.20217 0.27620 -0.02063 0.11502
|
||
|
106 4PX -0.07055 -0.05075 -0.05436 0.36143 0.29414
|
||
|
107 4PY -0.13210 -0.11514 0.26778 0.13257 -0.23069
|
||
|
108 4PZ -0.07095 0.10793 -0.01022 0.21816 0.04284
|
||
|
109 5PX 0.38956 0.12753 -0.04534 -0.51976 -0.33574
|
||
|
110 5PY 0.42071 0.24024 -0.65254 -0.20480 0.24817
|
||
|
111 5PZ -0.55544 -0.19631 0.61878 -0.30514 -0.00707
|
||
|
112 6D 0 -0.06202 -0.16943 0.12832 -0.17930 -0.02173
|
||
|
113 6D+1 -0.05369 0.21487 -0.08171 -0.08468 -0.17856
|
||
|
114 6D-1 0.05373 0.18230 -0.13438 -0.27366 0.05615
|
||
|
115 6D+2 -0.04997 -0.01073 -0.09120 0.21913 0.00213
|
||
|
116 6D-2 -0.25992 -0.15109 0.16491 -0.29737 -0.15971
|
||
|
76 77 78 79 80
|
||
|
V V V V V
|
||
|
Eigenvalues -- 4.11568 4.15543 4.16645 4.24162 4.25061
|
||
|
1 1 C 1S -0.00313 0.02555 0.00000 0.00000 -0.01893
|
||
|
2 2S 0.08373 0.05981 0.00000 0.00000 0.06355
|
||
|
3 3S 0.07037 -0.02685 0.00000 0.00000 0.07336
|
||
|
4 4S 0.37757 0.18007 0.00000 0.00000 -0.11811
|
||
|
5 5PX 0.00267 -0.03950 0.00000 0.00000 0.13008
|
||
|
6 5PY -0.04096 0.06058 0.00000 0.00000 0.01727
|
||
|
7 5PZ 0.00000 0.00000 0.00347 -0.08461 0.00000
|
||
|
8 6PX 0.10178 0.16221 0.00000 0.00000 0.72248
|
||
|
9 6PY 0.03736 0.07106 0.00000 0.00000 -0.31913
|
||
|
10 6PZ 0.00000 0.00000 0.10855 -0.31070 0.00000
|
||
|
11 7PX 0.09107 -0.01039 0.00000 0.00000 0.38633
|
||
|
12 7PY 0.75526 0.41155 0.00000 0.00000 0.05721
|
||
|
13 7PZ 0.00000 0.00000 0.70521 -0.67221 0.00000
|
||
|
14 8D 0 -0.15355 0.05415 0.00000 0.00000 -0.05861
|
||
|
15 8D+1 0.00000 0.00000 0.09007 -0.05242 0.00000
|
||
|
16 8D-1 0.00000 0.00000 -0.19966 0.07938 0.00000
|
||
|
17 8D+2 -0.07052 -0.08061 0.00000 0.00000 -0.02872
|
||
|
18 8D-2 0.09429 -0.18054 0.00000 0.00000 -0.16965
|
||
|
19 9D 0 0.19897 -0.01507 0.00000 0.00000 0.24920
|
||
|
20 9D+1 0.00000 0.00000 0.16932 0.55864 0.00000
|
||
|
21 9D-1 0.00000 0.00000 0.42498 -0.46468 0.00000
|
||
|
22 9D+2 0.10385 0.12063 0.00000 0.00000 -0.20188
|
||
|
23 9D-2 -0.12959 0.17259 0.00000 0.00000 0.69306
|
||
|
24 10F 0 0.00000 0.00000 -0.05909 -0.04398 0.00000
|
||
|
25 10F+1 -0.24643 -0.23354 0.00000 0.00000 0.03755
|
||
|
26 10F-1 0.04623 0.03690 0.00000 0.00000 0.10539
|
||
|
27 10F+2 0.00000 0.00000 -0.01157 -0.06852 0.00000
|
||
|
28 10F-2 0.00000 0.00000 -0.35978 -0.17859 0.00000
|
||
|
29 10F+3 0.00946 -0.03167 0.00000 0.00000 0.14084
|
||
|
30 10F-3 0.08239 0.13475 0.00000 0.00000 -0.00871
|
||
|
31 2 O 1S -0.04363 0.02883 0.00000 0.00000 0.01107
|
||
|
32 2S -0.21434 0.35930 0.00000 0.00000 0.08676
|
||
|
33 3S -0.02231 0.15330 0.00000 0.00000 0.01038
|
||
|
34 4S -1.25620 1.95335 0.00000 0.00000 -0.41534
|
||
|
35 5PX 0.30372 -0.53070 0.00000 0.00000 0.06537
|
||
|
36 5PY 0.02231 -0.00802 0.00000 0.00000 0.05105
|
||
|
37 5PZ 0.00000 0.00000 -0.60344 0.01410 0.00000
|
||
|
38 6PX -0.74245 1.14180 0.00000 0.00000 -0.08877
|
||
|
39 6PY 0.25040 -0.21755 0.00000 0.00000 -0.18972
|
||
|
40 6PZ 0.00000 0.00000 0.56100 0.18596 0.00000
|
||
|
41 7PX -0.60006 0.41715 0.00000 0.00000 0.24443
|
||
|
42 7PY 0.02846 -0.25230 0.00000 0.00000 -0.51622
|
||
|
43 7PZ 0.00000 0.00000 -0.47389 0.29585 0.00000
|
||
|
44 8D 0 0.06087 -0.05668 0.00000 0.00000 0.02617
|
||
|
45 8D+1 0.00000 0.00000 0.01484 -0.05390 0.00000
|
||
|
46 8D-1 0.00000 0.00000 0.02124 0.02919 0.00000
|
||
|
47 8D+2 -0.04261 0.07774 0.00000 0.00000 0.00228
|
||
|
48 8D-2 0.02971 -0.04506 0.00000 0.00000 0.03834
|
||
|
49 9D 0 0.13080 0.00000 0.00000 0.00000 0.13815
|
||
|
50 9D+1 0.00000 0.00000 -0.37870 0.38975 0.00000
|
||
|
51 9D-1 0.00000 0.00000 0.21221 -0.20533 0.00000
|
||
|
52 9D+2 0.16249 -0.04746 0.00000 0.00000 0.09575
|
||
|
53 9D-2 0.03524 -0.14769 0.00000 0.00000 0.09425
|
||
|
54 10F 0 0.00000 0.00000 0.00553 -0.01829 0.00000
|
||
|
55 10F+1 0.03633 -0.05462 0.00000 0.00000 -0.01149
|
||
|
56 10F-1 -0.03702 0.01123 0.00000 0.00000 -0.00802
|
||
|
57 10F+2 0.00000 0.00000 -0.03195 -0.00863 0.00000
|
||
|
58 10F-2 0.00000 0.00000 0.07066 0.04798 0.00000
|
||
|
59 10F+3 -0.00438 0.03137 0.00000 0.00000 -0.08200
|
||
|
60 10F-3 0.03369 -0.01549 0.00000 0.00000 -0.06283
|
||
|
61 3 H 1S 0.05542 0.02117 0.00000 0.00000 0.05446
|
||
|
62 2S -0.07199 0.02467 0.00000 0.00000 1.03091
|
||
|
63 3S -0.08323 -0.08700 0.00000 0.00000 0.30560
|
||
|
64 4PX 0.11797 0.19955 0.00000 0.00000 0.05452
|
||
|
65 4PY 0.35742 0.32631 0.00000 0.00000 0.59682
|
||
|
66 4PZ 0.00000 0.00000 0.06557 -0.55918 0.00000
|
||
|
67 5PX -0.07211 -0.10792 0.00000 0.00000 0.44865
|
||
|
68 5PY -0.39680 -0.27031 0.00000 0.00000 -0.51267
|
||
|
69 5PZ 0.00000 0.00000 -0.16953 0.75735 0.00000
|
||
|
70 6D 0 -0.30592 -0.17675 0.00000 0.00000 -0.17070
|
||
|
71 6D+1 0.00000 0.00000 -0.04548 0.13781 0.00000
|
||
|
72 6D-1 0.00000 0.00000 -0.51420 -0.33255 0.00000
|
||
|
73 6D+2 -0.11300 -0.20533 0.00000 0.00000 -0.01618
|
||
|
74 6D-2 0.07186 -0.04187 0.00000 0.00000 -0.26112
|
||
|
75 4 H 1S -0.17010 0.10798 0.00000 0.00000 -0.02453
|
||
|
76 2S 1.63878 -1.77060 0.00000 0.00000 0.01980
|
||
|
77 3S 0.31060 -0.36505 0.00000 0.00000 0.04640
|
||
|
78 4PX 0.42858 -0.55279 0.00000 0.00000 -0.15290
|
||
|
79 4PY -0.00998 0.35300 0.00000 0.00000 -0.72115
|
||
|
80 4PZ 0.00000 0.00000 -0.13214 0.19005 0.00000
|
||
|
81 5PX -1.22171 1.63970 0.00000 0.00000 0.07353
|
||
|
82 5PY 0.28328 -0.51164 0.00000 0.00000 0.78137
|
||
|
83 5PZ 0.00000 0.00000 0.39674 -0.56201 0.00000
|
||
|
84 6D 0 -0.23521 0.32779 0.00000 0.00000 -0.14953
|
||
|
85 6D+1 0.00000 0.00000 -0.50308 0.69420 0.00000
|
||
|
86 6D-1 0.00000 0.00000 0.04022 -0.32456 0.00000
|
||
|
87 6D+2 0.38455 -0.45487 0.00000 0.00000 -0.31149
|
||
|
88 6D-2 -0.02741 0.15624 0.00000 0.00000 -0.16281
|
||
|
89 5 H 1S 0.06424 0.05927 0.09380 0.03589 -0.09282
|
||
|
90 2S -0.20134 -0.18489 -0.43309 0.17674 -0.25438
|
||
|
91 3S -0.17455 -0.03389 -0.26109 0.38775 -0.14623
|
||
|
92 4PX -0.01254 -0.16624 -0.01617 0.43258 0.34159
|
||
|
93 4PY 0.52207 0.22641 -0.30915 -0.04674 -0.21082
|
||
|
94 4PZ -0.28543 -0.09164 0.11481 -0.09728 -0.15343
|
||
|
95 5PX 0.04991 0.09736 0.07850 -0.55898 -0.26426
|
||
|
96 5PY -0.44668 -0.22594 0.23293 0.14587 0.19220
|
||
|
97 5PZ 0.20226 0.14148 -0.08304 0.01505 0.26906
|
||
|
98 6D 0 -0.11741 -0.05227 0.17644 0.02448 -0.13593
|
||
|
99 6D+1 0.09484 0.10951 0.01537 0.13659 0.08370
|
||
|
100 6D-1 -0.04283 -0.02782 -0.26846 -0.06867 -0.15421
|
||
|
101 6D+2 -0.25355 -0.15403 0.09344 0.24707 0.10915
|
||
|
102 6D-2 0.06248 -0.20427 0.18514 0.12932 -0.11190
|
||
|
103 6 H 1S 0.06424 0.05927 -0.09380 -0.03589 -0.09282
|
||
|
104 2S -0.20134 -0.18489 0.43309 -0.17674 -0.25438
|
||
|
105 3S -0.17455 -0.03389 0.26109 -0.38775 -0.14623
|
||
|
106 4PX -0.01254 -0.16624 0.01617 -0.43258 0.34159
|
||
|
107 4PY 0.52207 0.22641 0.30915 0.04674 -0.21082
|
||
|
108 4PZ 0.28543 0.09164 0.11481 -0.09728 0.15343
|
||
|
109 5PX 0.04991 0.09736 -0.07850 0.55898 -0.26426
|
||
|
110 5PY -0.44668 -0.22594 -0.23293 -0.14587 0.19220
|
||
|
111 5PZ -0.20226 -0.14148 -0.08304 0.01505 -0.26906
|
||
|
112 6D 0 -0.11741 -0.05227 -0.17644 -0.02448 -0.13593
|
||
|
113 6D+1 -0.09484 -0.10951 0.01537 0.13659 -0.08370
|
||
|
114 6D-1 0.04283 0.02782 -0.26846 -0.06867 0.15421
|
||
|
115 6D+2 -0.25355 -0.15403 -0.09344 -0.24707 0.10915
|
||
|
116 6D-2 0.06248 -0.20427 -0.18514 -0.12932 -0.11190
|
||
|
81 82 83 84 85
|
||
|
V V V V V
|
||
|
Eigenvalues -- 4.28306 4.39412 4.43212 4.45816 4.54927
|
||
|
1 1 C 1S 0.02797 0.00000 0.00000 0.12180 0.06088
|
||
|
2 2S 0.02700 0.00000 0.00000 0.26067 0.08415
|
||
|
3 3S -0.01308 0.00000 0.00000 0.00895 -0.02077
|
||
|
4 4S 0.10055 0.00000 0.00000 0.17739 -0.46079
|
||
|
5 5PX 0.09264 0.00000 0.00000 -0.03991 -0.03180
|
||
|
6 5PY -0.01928 0.00000 0.00000 -0.41469 -0.18741
|
||
|
7 5PZ 0.00000 -0.04489 0.06369 0.00000 0.00000
|
||
|
8 6PX 0.41543 0.00000 0.00000 -0.02168 0.20166
|
||
|
9 6PY 0.38972 0.00000 0.00000 1.69957 0.00727
|
||
|
10 6PZ 0.00000 -0.10807 0.47722 0.00000 0.00000
|
||
|
11 7PX 0.79673 0.00000 0.00000 0.31148 -0.20161
|
||
|
12 7PY 0.03485 0.00000 0.00000 0.71079 0.04074
|
||
|
13 7PZ 0.00000 -0.29217 0.62564 0.00000 0.00000
|
||
|
14 8D 0 0.05606 0.00000 0.00000 0.01353 0.09772
|
||
|
15 8D+1 0.00000 -0.00252 -0.09809 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.02908 -0.01185 0.00000 0.00000
|
||
|
17 8D+2 0.06964 0.00000 0.00000 0.06473 0.10535
|
||
|
18 8D-2 -0.06613 0.00000 0.00000 -0.03353 -0.05987
|
||
|
19 9D 0 -0.38458 0.00000 0.00000 0.54315 0.74437
|
||
|
20 9D+1 0.00000 0.13084 -0.08407 0.00000 0.00000
|
||
|
21 9D-1 0.00000 0.03226 -0.53248 0.00000 0.00000
|
||
|
22 9D+2 0.25398 0.00000 0.00000 0.56661 0.45638
|
||
|
23 9D-2 0.43483 0.00000 0.00000 -0.51007 0.45320
|
||
|
24 10F 0 0.00000 0.18868 0.06421 0.00000 0.00000
|
||
|
25 10F+1 0.02021 0.00000 0.00000 0.10542 -0.28208
|
||
|
26 10F-1 0.17456 0.00000 0.00000 -0.50988 0.01892
|
||
|
27 10F+2 0.00000 -0.14409 -0.13410 0.00000 0.00000
|
||
|
28 10F-2 0.00000 -0.05980 0.04715 0.00000 0.00000
|
||
|
29 10F+3 0.04505 0.00000 0.00000 -0.43159 -0.15054
|
||
|
30 10F-3 -0.19200 0.00000 0.00000 -0.35794 0.10808
|
||
|
31 2 O 1S 0.01269 0.00000 0.00000 -0.07695 -0.04971
|
||
|
32 2S 0.05330 0.00000 0.00000 -0.19311 -0.10919
|
||
|
33 3S -0.00556 0.00000 0.00000 -0.00739 0.03155
|
||
|
34 4S 0.42213 0.00000 0.00000 1.71881 0.21511
|
||
|
35 5PX -0.15057 0.00000 0.00000 -0.31498 0.03089
|
||
|
36 5PY -0.05893 0.00000 0.00000 -0.19505 -0.25383
|
||
|
37 5PZ 0.00000 0.08903 -0.01524 0.00000 0.00000
|
||
|
38 6PX 0.32349 0.00000 0.00000 0.10781 -0.11698
|
||
|
39 6PY -0.08963 0.00000 0.00000 0.69856 0.24826
|
||
|
40 6PZ 0.00000 -0.11010 0.16839 0.00000 0.00000
|
||
|
41 7PX -0.36175 0.00000 0.00000 -0.35296 -0.12282
|
||
|
42 7PY 0.26089 0.00000 0.00000 0.55713 -0.01297
|
||
|
43 7PZ 0.00000 0.17270 -0.19473 0.00000 0.00000
|
||
|
44 8D 0 -0.00687 0.00000 0.00000 0.03393 0.00068
|
||
|
45 8D+1 0.00000 0.00647 -0.02259 0.00000 0.00000
|
||
|
46 8D-1 0.00000 0.00156 0.00668 0.00000 0.00000
|
||
|
47 8D+2 0.02272 0.00000 0.00000 0.05182 -0.01170
|
||
|
48 8D-2 -0.00123 0.00000 0.00000 0.04116 0.05396
|
||
|
49 9D 0 0.01234 0.00000 0.00000 -0.39981 -0.18658
|
||
|
50 9D+1 0.00000 -0.02178 0.45805 0.00000 0.00000
|
||
|
51 9D-1 0.00000 0.04994 -0.39104 0.00000 0.00000
|
||
|
52 9D+2 -0.45854 0.00000 0.00000 -0.48082 -0.18074
|
||
|
53 9D-2 -0.21920 0.00000 0.00000 -0.67278 -0.42643
|
||
|
54 10F 0 0.00000 -0.02060 0.02237 0.00000 0.00000
|
||
|
55 10F+1 -0.03497 0.00000 0.00000 0.06423 -0.01459
|
||
|
56 10F-1 -0.05635 0.00000 0.00000 -0.00801 0.03856
|
||
|
57 10F+2 0.00000 0.02724 -0.11885 0.00000 0.00000
|
||
|
58 10F-2 0.00000 -0.00118 -0.00492 0.00000 0.00000
|
||
|
59 10F+3 0.06592 0.00000 0.00000 -0.07846 -0.05829
|
||
|
60 10F-3 0.06072 0.00000 0.00000 0.11691 0.03488
|
||
|
61 3 H 1S 0.04088 0.00000 0.00000 -0.06592 0.04273
|
||
|
62 2S 0.19065 0.00000 0.00000 -0.62433 0.35456
|
||
|
63 3S 0.42897 0.00000 0.00000 -0.09247 -0.13307
|
||
|
64 4PX -0.10136 0.00000 0.00000 0.41577 0.06979
|
||
|
65 4PY -0.29186 0.00000 0.00000 0.34353 -0.40318
|
||
|
66 4PZ 0.00000 -0.64964 0.34748 0.00000 0.00000
|
||
|
67 5PX 0.24729 0.00000 0.00000 -0.71886 0.22466
|
||
|
68 5PY 0.43199 0.00000 0.00000 -0.30620 0.68733
|
||
|
69 5PZ 0.00000 0.82218 -0.34365 0.00000 0.00000
|
||
|
70 6D 0 0.11492 0.00000 0.00000 0.00854 -0.37756
|
||
|
71 6D+1 0.00000 0.65138 -0.06576 0.00000 0.00000
|
||
|
72 6D-1 0.00000 -0.13175 0.24443 0.00000 0.00000
|
||
|
73 6D+2 0.38030 0.00000 0.00000 -0.13046 0.16745
|
||
|
74 6D-2 0.13802 0.00000 0.00000 -0.11918 0.54087
|
||
|
75 4 H 1S 0.12219 0.00000 0.00000 -0.09990 -0.26265
|
||
|
76 2S -0.10700 0.00000 0.00000 -0.02898 0.51851
|
||
|
77 3S -0.06304 0.00000 0.00000 0.20650 0.14951
|
||
|
78 4PX -0.00899 0.00000 0.00000 0.34099 0.28310
|
||
|
79 4PY 0.33796 0.00000 0.00000 0.23024 -0.24623
|
||
|
80 4PZ 0.00000 0.14404 -0.18838 0.00000 0.00000
|
||
|
81 5PX 0.21649 0.00000 0.00000 -0.25029 -0.32701
|
||
|
82 5PY -0.13255 0.00000 0.00000 0.11480 0.72003
|
||
|
83 5PZ 0.00000 -0.12735 -0.20665 0.00000 0.00000
|
||
|
84 6D 0 0.17659 0.00000 0.00000 -0.06184 -0.07112
|
||
|
85 6D+1 0.00000 -0.01265 0.58224 0.00000 0.00000
|
||
|
86 6D-1 0.00000 -0.05891 -0.08420 0.00000 0.00000
|
||
|
87 6D+2 -0.31757 0.00000 0.00000 0.10156 -0.28306
|
||
|
88 6D-2 -0.35442 0.00000 0.00000 -0.55886 -0.46294
|
||
|
89 5 H 1S 0.00999 -0.01146 0.07775 0.13357 -0.01851
|
||
|
90 2S -0.32552 0.03932 -0.17095 -0.63120 -0.22490
|
||
|
91 3S -0.25499 0.15696 -0.30368 -0.23597 0.06643
|
||
|
92 4PX 0.41155 -0.31515 -0.17437 -0.03200 -0.12172
|
||
|
93 4PY 0.05785 0.08821 -0.46204 -0.07390 -0.22269
|
||
|
94 4PZ -0.38622 0.17882 0.22771 -0.22288 0.03182
|
||
|
95 5PX -0.44902 0.38596 0.26825 0.14178 0.20852
|
||
|
96 5PY -0.08726 -0.07940 0.61662 0.20864 0.33896
|
||
|
97 5PZ 0.60623 -0.23747 -0.25275 0.28345 -0.08038
|
||
|
98 6D 0 -0.19729 0.39717 0.32034 0.07724 0.11807
|
||
|
99 6D+1 -0.01664 -0.26924 -0.12636 -0.09231 0.21420
|
||
|
100 6D-1 -0.13018 0.06318 -0.16472 0.14456 -0.06910
|
||
|
101 6D+2 -0.10077 -0.24947 0.13852 0.28797 -0.19898
|
||
|
102 6D-2 0.27539 -0.02791 -0.31466 -0.04218 -0.34456
|
||
|
103 6 H 1S 0.00999 0.01146 -0.07775 0.13357 -0.01851
|
||
|
104 2S -0.32552 -0.03932 0.17095 -0.63120 -0.22490
|
||
|
105 3S -0.25499 -0.15696 0.30368 -0.23597 0.06643
|
||
|
106 4PX 0.41155 0.31515 0.17437 -0.03200 -0.12172
|
||
|
107 4PY 0.05785 -0.08821 0.46204 -0.07390 -0.22269
|
||
|
108 4PZ 0.38622 0.17882 0.22771 0.22288 -0.03182
|
||
|
109 5PX -0.44902 -0.38596 -0.26825 0.14178 0.20852
|
||
|
110 5PY -0.08726 0.07940 -0.61662 0.20864 0.33896
|
||
|
111 5PZ -0.60623 -0.23747 -0.25275 -0.28345 0.08038
|
||
|
112 6D 0 -0.19729 -0.39717 -0.32034 0.07724 0.11807
|
||
|
113 6D+1 0.01664 -0.26924 -0.12636 0.09231 -0.21420
|
||
|
114 6D-1 0.13018 0.06318 -0.16472 -0.14456 0.06910
|
||
|
115 6D+2 -0.10077 0.24947 -0.13852 0.28797 -0.19898
|
||
|
116 6D-2 0.27539 0.02791 0.31466 -0.04218 -0.34456
|
||
|
86 87 88 89 90
|
||
|
V V V V V
|
||
|
Eigenvalues -- 4.57299 4.70689 4.76813 4.97803 5.02263
|
||
|
1 1 C 1S 0.08403 0.00000 0.32031 -0.14960 0.01218
|
||
|
2 2S 0.33256 0.00000 0.26199 0.02087 -0.01765
|
||
|
3 3S 0.07931 0.00000 -0.55529 0.41381 -0.05499
|
||
|
4 4S 0.21104 0.00000 1.16388 -0.00984 -0.61927
|
||
|
5 5PX 0.02417 0.00000 -0.06034 -0.53360 -0.33586
|
||
|
6 5PY -0.05325 0.00000 -0.02405 0.13283 -0.28457
|
||
|
7 5PZ 0.00000 0.25711 0.00000 0.00000 0.00000
|
||
|
8 6PX 0.31363 0.00000 0.20320 2.07299 0.99917
|
||
|
9 6PY 0.08910 0.00000 -0.50506 -0.46297 1.49185
|
||
|
10 6PZ 0.00000 -0.50132 0.00000 0.00000 0.00000
|
||
|
11 7PX -0.71544 0.00000 0.13420 0.25676 0.17309
|
||
|
12 7PY 0.44359 0.00000 -0.13820 -0.14196 0.36839
|
||
|
13 7PZ 0.00000 0.19000 0.00000 0.00000 0.00000
|
||
|
14 8D 0 0.01254 0.00000 -0.07613 0.01845 -0.17660
|
||
|
15 8D+1 0.00000 0.11912 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.00000 -0.03151 0.00000 0.00000 0.00000
|
||
|
17 8D+2 -0.10891 0.00000 -0.01319 0.26666 -0.07526
|
||
|
18 8D-2 -0.15902 0.00000 -0.01229 -0.16750 -0.06705
|
||
|
19 9D 0 0.28549 0.00000 -0.10361 0.42905 0.25735
|
||
|
20 9D+1 0.00000 -0.36071 0.00000 0.00000 0.00000
|
||
|
21 9D-1 0.00000 0.51523 0.00000 0.00000 0.00000
|
||
|
22 9D+2 -0.24506 0.00000 0.33657 -0.24962 -0.08750
|
||
|
23 9D-2 0.97380 0.00000 -0.14915 0.48555 -0.02133
|
||
|
24 10F 0 0.00000 0.23575 0.00000 0.00000 0.00000
|
||
|
25 10F+1 0.23595 0.00000 -0.17322 0.39316 -0.13325
|
||
|
26 10F-1 -0.20308 0.00000 -0.29525 -0.16562 -0.03364
|
||
|
27 10F+2 0.00000 0.02469 0.00000 0.00000 0.00000
|
||
|
28 10F-2 0.00000 0.20469 0.00000 0.00000 0.00000
|
||
|
29 10F+3 0.20308 0.00000 0.41601 0.34707 -0.03849
|
||
|
30 10F-3 -0.40887 0.00000 -0.22006 0.26698 0.15073
|
||
|
31 2 O 1S 0.01007 0.00000 0.01618 0.04446 -0.11382
|
||
|
32 2S 0.15750 0.00000 0.24783 -0.26926 0.54843
|
||
|
33 3S 0.03341 0.00000 0.07979 -0.18220 0.42688
|
||
|
34 4S -1.34626 0.00000 -0.35147 -2.12223 3.38498
|
||
|
35 5PX 0.22659 0.00000 0.21721 0.29218 0.24681
|
||
|
36 5PY -0.03987 0.00000 -0.23931 0.16034 -0.30645
|
||
|
37 5PZ 0.00000 -0.82845 0.00000 0.00000 0.00000
|
||
|
38 6PX -0.46142 0.00000 -0.09802 -1.14770 1.11363
|
||
|
39 6PY 0.21260 0.00000 0.50528 -0.14084 -0.01281
|
||
|
40 6PZ 0.00000 1.34196 0.00000 0.00000 0.00000
|
||
|
41 7PX -0.26937 0.00000 0.14555 -0.74965 0.86894
|
||
|
42 7PY -0.36904 0.00000 -0.15346 -0.00604 0.03319
|
||
|
43 7PZ 0.00000 -0.22855 0.00000 0.00000 0.00000
|
||
|
44 8D 0 0.04035 0.00000 0.00850 -0.00702 0.04236
|
||
|
45 8D+1 0.00000 -0.05120 0.00000 0.00000 0.00000
|
||
|
46 8D-1 0.00000 0.02973 0.00000 0.00000 0.00000
|
||
|
47 8D+2 0.06199 0.00000 -0.02076 0.09753 -0.13243
|
||
|
48 8D-2 -0.00035 0.00000 -0.04576 -0.07384 0.06077
|
||
|
49 9D 0 0.15426 0.00000 0.01398 0.21819 -0.52990
|
||
|
50 9D+1 0.00000 0.43162 0.00000 0.00000 0.00000
|
||
|
51 9D-1 0.00000 0.12896 0.00000 0.00000 0.00000
|
||
|
52 9D+2 -0.28355 0.00000 0.11225 -0.41112 0.29168
|
||
|
53 9D-2 0.20448 0.00000 0.42100 -0.00944 -0.72916
|
||
|
54 10F 0 0.00000 0.24780 0.00000 0.00000 0.00000
|
||
|
55 10F+1 -0.00714 0.00000 -0.05841 0.05769 -0.21633
|
||
|
56 10F-1 0.05193 0.00000 0.10572 0.11954 0.01879
|
||
|
57 10F+2 0.00000 -0.00443 0.00000 0.00000 0.00000
|
||
|
58 10F-2 0.00000 0.00138 0.00000 0.00000 0.00000
|
||
|
59 10F+3 0.00400 0.00000 0.06147 0.04182 0.06459
|
||
|
60 10F-3 -0.05638 0.00000 -0.12931 0.09231 -0.15101
|
||
|
61 3 H 1S 0.20832 0.00000 0.30328 0.13541 0.06736
|
||
|
62 2S 0.46475 0.00000 -0.37540 1.30301 0.43116
|
||
|
63 3S -0.50833 0.00000 -0.14078 -0.10760 0.07610
|
||
|
64 4PX 0.24089 0.00000 0.58710 0.16779 0.10753
|
||
|
65 4PY -0.14198 0.00000 -0.24659 -0.24882 -0.05330
|
||
|
66 4PZ 0.00000 0.10240 0.00000 0.00000 0.00000
|
||
|
67 5PX 0.21252 0.00000 -0.42747 0.16878 -0.14173
|
||
|
68 5PY 0.32264 0.00000 0.15756 -0.05474 -0.49325
|
||
|
69 5PZ 0.00000 -0.03293 0.00000 0.00000 0.00000
|
||
|
70 6D 0 0.28982 0.00000 -0.02454 0.24688 0.02795
|
||
|
71 6D+1 0.00000 0.27376 0.00000 0.00000 0.00000
|
||
|
72 6D-1 0.00000 -0.03751 0.00000 0.00000 0.00000
|
||
|
73 6D+2 0.33772 0.00000 0.05551 -0.44355 -0.40837
|
||
|
74 6D-2 0.10240 0.00000 -0.10196 -0.04849 -0.32027
|
||
|
75 4 H 1S -0.12337 0.00000 0.17703 -0.01201 -0.12624
|
||
|
76 2S 1.50904 0.00000 -0.26035 2.21978 -3.06792
|
||
|
77 3S 0.22411 0.00000 -0.09452 0.08269 -0.11156
|
||
|
78 4PX -0.24041 0.00000 -0.08230 -0.26706 0.70827
|
||
|
79 4PY -0.46206 0.00000 0.03480 0.16177 -0.06920
|
||
|
80 4PZ 0.00000 -0.21128 0.00000 0.00000 0.00000
|
||
|
81 5PX -0.40197 0.00000 0.02898 -0.99579 1.51122
|
||
|
82 5PY 1.02881 0.00000 -0.45829 0.59580 -0.41413
|
||
|
83 5PZ 0.00000 -0.16156 0.00000 0.00000 0.00000
|
||
|
84 6D 0 -0.15220 0.00000 0.19471 -0.24487 0.56935
|
||
|
85 6D+1 0.00000 0.50889 0.00000 0.00000 0.00000
|
||
|
86 6D-1 0.00000 -0.14430 0.00000 0.00000 0.00000
|
||
|
87 6D+2 -0.34665 0.00000 0.19593 0.06371 -0.88912
|
||
|
88 6D-2 -0.19707 0.00000 0.44596 -0.53394 0.34040
|
||
|
89 5 H 1S -0.03656 0.00488 0.30048 -0.21687 -0.08392
|
||
|
90 2S -0.28976 0.04155 -0.19132 -0.52586 -0.44251
|
||
|
91 3S 0.01605 -0.17016 -0.22361 0.09339 0.05468
|
||
|
92 4PX -0.42763 -0.11320 -0.21254 0.08820 0.05631
|
||
|
93 4PY 0.35050 0.14531 -0.26159 0.28984 0.03989
|
||
|
94 4PZ -0.20513 -0.17998 -0.49520 0.27682 0.17965
|
||
|
95 5PX 0.54503 0.25581 -0.13680 -0.35197 -0.04935
|
||
|
96 5PY -0.40888 -0.36034 0.46854 0.20061 -0.19108
|
||
|
97 5PZ 0.29491 0.20374 0.26777 0.09296 0.15225
|
||
|
98 6D 0 -0.03736 -0.23183 0.14963 -0.14801 -0.22086
|
||
|
99 6D+1 -0.26136 -0.10675 0.35635 0.35416 0.10445
|
||
|
100 6D-1 0.18537 0.07615 -0.23926 -0.34396 0.24917
|
||
|
101 6D+2 0.02321 -0.26082 0.20105 0.38309 -0.01746
|
||
|
102 6D-2 -0.08688 -0.06145 0.10576 -0.05521 0.16055
|
||
|
103 6 H 1S -0.03656 -0.00488 0.30048 -0.21687 -0.08392
|
||
|
104 2S -0.28976 -0.04155 -0.19132 -0.52586 -0.44251
|
||
|
105 3S 0.01605 0.17016 -0.22361 0.09339 0.05468
|
||
|
106 4PX -0.42763 0.11320 -0.21254 0.08820 0.05631
|
||
|
107 4PY 0.35050 -0.14531 -0.26159 0.28984 0.03989
|
||
|
108 4PZ 0.20513 -0.17998 0.49520 -0.27682 -0.17965
|
||
|
109 5PX 0.54503 -0.25581 -0.13680 -0.35197 -0.04935
|
||
|
110 5PY -0.40888 0.36034 0.46854 0.20061 -0.19108
|
||
|
111 5PZ -0.29491 0.20374 -0.26777 -0.09296 -0.15225
|
||
|
112 6D 0 -0.03736 0.23183 0.14963 -0.14801 -0.22086
|
||
|
113 6D+1 0.26136 -0.10675 -0.35635 -0.35416 -0.10445
|
||
|
114 6D-1 -0.18537 0.07615 0.23926 0.34396 -0.24917
|
||
|
115 6D+2 0.02321 0.26082 0.20105 0.38309 -0.01746
|
||
|
116 6D-2 -0.08688 0.06145 0.10576 -0.05521 0.16055
|
||
|
91 92 93 94 95
|
||
|
V V V V V
|
||
|
Eigenvalues -- 5.03685 5.19486 5.25557 5.29842 5.35771
|
||
|
1 1 C 1S 0.00000 0.01847 -0.17575 0.00000 0.01641
|
||
|
2 2S 0.00000 -0.32459 0.13307 0.00000 -0.09928
|
||
|
3 3S 0.00000 -0.28768 0.53046 0.00000 -0.09023
|
||
|
4 4S 0.00000 -0.96242 -0.33719 0.00000 -0.00602
|
||
|
5 5PX 0.00000 0.04129 0.26091 0.00000 0.42211
|
||
|
6 5PY 0.00000 -0.37700 0.05254 0.00000 -0.13309
|
||
|
7 5PZ -0.56492 0.00000 0.00000 -0.47553 0.00000
|
||
|
8 6PX 0.00000 0.29818 -0.48089 0.00000 1.20818
|
||
|
9 6PY 0.00000 1.03080 0.17793 0.00000 0.81645
|
||
|
10 6PZ 1.93304 0.00000 0.00000 -1.19877 0.00000
|
||
|
11 7PX 0.00000 0.06415 0.02110 0.00000 0.15337
|
||
|
12 7PY 0.00000 0.38898 0.08982 0.00000 0.08896
|
||
|
13 7PZ 0.37965 0.00000 0.00000 -0.23684 0.00000
|
||
|
14 8D 0 0.00000 -0.01258 0.40518 0.00000 0.19077
|
||
|
15 8D+1 -0.11331 0.00000 0.00000 -0.31758 0.00000
|
||
|
16 8D-1 -0.23023 0.00000 0.00000 0.10499 0.00000
|
||
|
17 8D+2 0.00000 -0.10943 0.41785 0.00000 -0.31667
|
||
|
18 8D-2 0.00000 -0.13821 0.02311 0.00000 -0.17190
|
||
|
19 9D 0 0.00000 0.01066 0.08088 0.00000 0.27270
|
||
|
20 9D+1 0.21292 0.00000 0.00000 -0.14469 0.00000
|
||
|
21 9D-1 0.75518 0.00000 0.00000 0.60109 0.00000
|
||
|
22 9D+2 0.00000 0.41995 0.80064 0.00000 -0.10090
|
||
|
23 9D-2 0.00000 0.48709 -0.69199 0.00000 -0.75240
|
||
|
24 10F 0 0.58106 0.00000 0.00000 -0.21395 0.00000
|
||
|
25 10F+1 0.00000 0.27456 0.57742 0.00000 -0.09980
|
||
|
26 10F-1 0.00000 -0.04095 -0.20541 0.00000 -0.32828
|
||
|
27 10F+2 0.67471 0.00000 0.00000 -0.58874 0.00000
|
||
|
28 10F-2 -0.17145 0.00000 0.00000 0.54980 0.00000
|
||
|
29 10F+3 0.00000 0.64714 -0.07371 0.00000 0.12599
|
||
|
30 10F-3 0.00000 0.30775 -0.11269 0.00000 0.51519
|
||
|
31 2 O 1S 0.00000 -0.05967 -0.10042 0.00000 0.02242
|
||
|
32 2S 0.00000 -0.27251 0.40862 0.00000 -0.22364
|
||
|
33 3S 0.00000 -0.01342 0.35836 0.00000 -0.13195
|
||
|
34 4S 0.00000 1.67501 3.12423 0.00000 -0.48153
|
||
|
35 5PX 0.00000 -0.65974 -0.08447 0.00000 0.38375
|
||
|
36 5PY 0.00000 -0.33413 -0.10389 0.00000 -0.10342
|
||
|
37 5PZ -0.22723 0.00000 0.00000 -0.11667 0.00000
|
||
|
38 6PX 0.00000 1.04852 1.19729 0.00000 -1.13772
|
||
|
39 6PY 0.00000 0.64929 0.05500 0.00000 0.24075
|
||
|
40 6PZ 0.45036 0.00000 0.00000 0.21366 0.00000
|
||
|
41 7PX 0.00000 0.13516 0.87434 0.00000 -0.24058
|
||
|
42 7PY 0.00000 0.28998 0.26470 0.00000 0.07803
|
||
|
43 7PZ -0.11542 0.00000 0.00000 0.12782 0.00000
|
||
|
44 8D 0 0.00000 -0.00509 0.09351 0.00000 -0.04695
|
||
|
45 8D+1 -0.02431 0.00000 0.00000 -0.01742 0.00000
|
||
|
46 8D-1 -0.08026 0.00000 0.00000 0.05694 0.00000
|
||
|
47 8D+2 0.00000 -0.04378 -0.02928 0.00000 0.03951
|
||
|
48 8D-2 0.00000 -0.00597 0.03780 0.00000 -0.05508
|
||
|
49 9D 0 0.00000 -0.16989 -0.47909 0.00000 0.08368
|
||
|
50 9D+1 -0.03227 0.00000 0.00000 0.11990 0.00000
|
||
|
51 9D-1 0.27481 0.00000 0.00000 -0.04559 0.00000
|
||
|
52 9D+2 0.00000 0.19945 0.26375 0.00000 -0.35517
|
||
|
53 9D-2 0.00000 0.37979 -0.25593 0.00000 -0.26506
|
||
|
54 10F 0 0.16322 0.00000 0.00000 0.05902 0.00000
|
||
|
55 10F+1 0.00000 0.36046 -0.00388 0.00000 -0.08126
|
||
|
56 10F-1 0.00000 0.16457 0.33009 0.00000 0.13464
|
||
|
57 10F+2 0.14194 0.00000 0.00000 -0.12422 0.00000
|
||
|
58 10F-2 0.06313 0.00000 0.00000 -0.25262 0.00000
|
||
|
59 10F+3 0.00000 -0.03451 0.05629 0.00000 -0.02501
|
||
|
60 10F-3 0.00000 -0.02224 0.00967 0.00000 -0.05465
|
||
|
61 3 H 1S 0.00000 -0.13321 -0.45956 0.00000 -0.62853
|
||
|
62 2S 0.00000 0.37341 -0.62064 0.00000 1.57075
|
||
|
63 3S 0.00000 0.10713 0.23686 0.00000 0.19544
|
||
|
64 4PX 0.00000 -0.12696 -0.49187 0.00000 -0.35026
|
||
|
65 4PY 0.00000 -0.30169 0.25822 0.00000 -0.23014
|
||
|
66 4PZ -0.02480 0.00000 0.00000 0.24769 0.00000
|
||
|
67 5PX 0.00000 0.23871 0.11598 0.00000 1.15013
|
||
|
68 5PY 0.00000 -0.13455 -0.02265 0.00000 -1.01587
|
||
|
69 5PZ -0.56226 0.00000 0.00000 -0.09793 0.00000
|
||
|
70 6D 0 0.00000 0.00199 0.06422 0.00000 -0.49358
|
||
|
71 6D+1 -0.57328 0.00000 0.00000 -0.00090 0.00000
|
||
|
72 6D-1 0.12573 0.00000 0.00000 -0.22222 0.00000
|
||
|
73 6D+2 0.00000 -0.03339 0.15259 0.00000 0.05293
|
||
|
74 6D-2 0.00000 -0.52301 0.16659 0.00000 -1.01177
|
||
|
75 4 H 1S 0.00000 -0.19810 0.08357 0.00000 0.05318
|
||
|
76 2S 0.00000 -0.40394 -3.01139 0.00000 0.98769
|
||
|
77 3S 0.00000 0.08361 -0.08261 0.00000 0.01696
|
||
|
78 4PX 0.00000 0.12686 0.46046 0.00000 -0.18039
|
||
|
79 4PY 0.00000 -0.33255 -0.04870 0.00000 0.22714
|
||
|
80 4PZ 0.03832 0.00000 0.00000 0.00751 0.00000
|
||
|
81 5PX 0.00000 0.03101 1.30914 0.00000 -0.51819
|
||
|
82 5PY 0.00000 0.00672 -0.77605 0.00000 0.27662
|
||
|
83 5PZ -0.02430 0.00000 0.00000 -0.11976 0.00000
|
||
|
84 6D 0 0.00000 -0.27506 0.44788 0.00000 -0.09733
|
||
|
85 6D+1 -0.02046 0.00000 0.00000 0.13017 0.00000
|
||
|
86 6D-1 -0.13956 0.00000 0.00000 0.11844 0.00000
|
||
|
87 6D+2 0.00000 0.16403 -0.32034 0.00000 0.01948
|
||
|
88 6D-2 0.00000 0.15480 0.45311 0.00000 -0.41487
|
||
|
89 5 H 1S -0.28440 -0.22119 0.01004 -0.57168 0.30460
|
||
|
90 2S -0.92495 0.04147 -0.19966 1.35189 -0.84498
|
||
|
91 3S 0.04427 0.05655 -0.03294 0.23126 -0.09921
|
||
|
92 4PX 0.13650 -0.00259 0.02083 0.16526 -0.19427
|
||
|
93 4PY 0.45218 0.20321 0.20922 -0.18091 -0.04022
|
||
|
94 4PZ 0.19991 0.08077 0.08964 0.36663 -0.06814
|
||
|
95 5PX 0.21432 -0.25201 0.09248 -0.38421 0.47883
|
||
|
96 5PY 0.09543 -0.23130 0.51074 -0.80165 0.32017
|
||
|
97 5PZ -0.20166 0.04681 -0.00295 -0.92942 0.42287
|
||
|
98 6D 0 0.57766 -0.04954 0.19315 0.13494 -0.04020
|
||
|
99 6D+1 0.25334 0.27731 -0.17085 0.15588 -0.21010
|
||
|
100 6D-1 -0.13849 0.01115 -0.55724 0.69349 -0.21125
|
||
|
101 6D+2 0.02411 -0.06822 0.21428 -0.24958 -0.09131
|
||
|
102 6D-2 -0.21855 0.14151 -0.17149 0.40965 -0.04071
|
||
|
103 6 H 1S 0.28440 -0.22119 0.01004 0.57168 0.30460
|
||
|
104 2S 0.92495 0.04147 -0.19966 -1.35189 -0.84498
|
||
|
105 3S -0.04427 0.05655 -0.03294 -0.23126 -0.09921
|
||
|
106 4PX -0.13650 -0.00259 0.02083 -0.16526 -0.19427
|
||
|
107 4PY -0.45218 0.20321 0.20922 0.18091 -0.04022
|
||
|
108 4PZ 0.19991 -0.08077 -0.08964 0.36663 0.06814
|
||
|
109 5PX -0.21432 -0.25201 0.09248 0.38421 0.47883
|
||
|
110 5PY -0.09543 -0.23130 0.51074 0.80165 0.32017
|
||
|
111 5PZ -0.20166 -0.04681 0.00295 -0.92942 -0.42287
|
||
|
112 6D 0 -0.57766 -0.04954 0.19315 -0.13494 -0.04020
|
||
|
113 6D+1 0.25334 -0.27731 0.17085 0.15588 0.21010
|
||
|
114 6D-1 -0.13849 -0.01115 0.55724 0.69349 0.21125
|
||
|
115 6D+2 -0.02411 -0.06822 0.21428 0.24958 -0.09131
|
||
|
116 6D-2 0.21855 0.14151 -0.17149 -0.40965 -0.04071
|
||
|
96 97 98 99 100
|
||
|
V V V V V
|
||
|
Eigenvalues -- 5.40365 5.52442 5.52591 5.54329 5.78633
|
||
|
1 1 C 1S 0.00000 0.00000 -0.00785 -0.00913 -0.03983
|
||
|
2 2S 0.00000 0.00000 -1.40299 0.44451 0.11481
|
||
|
3 3S 0.00000 0.00000 -1.12584 0.37646 0.27067
|
||
|
4 4S 0.00000 0.00000 -1.80393 0.93258 -0.10844
|
||
|
5 5PX 0.00000 0.00000 0.03795 0.11697 -0.02564
|
||
|
6 5PY 0.00000 0.00000 -0.13386 0.08655 -0.35945
|
||
|
7 5PZ 0.03070 0.04266 0.00000 0.00000 0.00000
|
||
|
8 6PX 0.00000 0.00000 0.90920 2.35923 -1.53760
|
||
|
9 6PY 0.00000 0.00000 -1.42720 0.55094 1.67387
|
||
|
10 6PZ 0.00414 2.46785 0.00000 0.00000 0.00000
|
||
|
11 7PX 0.00000 0.00000 0.10659 0.53635 -0.41541
|
||
|
12 7PY 0.00000 0.00000 -0.37051 -0.04255 0.47835
|
||
|
13 7PZ -0.00288 0.54997 0.00000 0.00000 0.00000
|
||
|
14 8D 0 0.00000 0.00000 -0.08604 -0.17637 -0.18081
|
||
|
15 8D+1 0.04632 -0.36762 0.00000 0.00000 0.00000
|
||
|
16 8D-1 -0.01948 0.57404 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.02735 0.10050 0.25041
|
||
|
18 8D-2 0.00000 0.00000 0.19977 0.56614 0.01168
|
||
|
19 9D 0 0.00000 0.00000 -0.11062 -0.72318 -0.08167
|
||
|
20 9D+1 0.03764 -0.85468 0.00000 0.00000 0.00000
|
||
|
21 9D-1 -0.10235 1.10303 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00000 0.00000 0.08943 0.22158 0.84525
|
||
|
23 9D-2 0.00000 0.00000 0.37246 1.11393 0.25918
|
||
|
24 10F 0 1.26961 -0.21210 0.00000 0.00000 0.00000
|
||
|
25 10F+1 0.00000 0.00000 0.70431 -0.24067 0.01100
|
||
|
26 10F-1 0.00000 0.00000 0.12255 -0.50385 0.21882
|
||
|
27 10F+2 -0.99327 -0.25453 0.00000 0.00000 0.00000
|
||
|
28 10F-2 -0.17918 -0.50797 0.00000 0.00000 0.00000
|
||
|
29 10F+3 0.00000 0.00000 -0.50702 -0.26235 -0.29617
|
||
|
30 10F-3 0.00000 0.00000 0.20107 0.18962 -0.31586
|
||
|
31 2 O 1S 0.00000 0.00000 0.05936 0.00471 0.03026
|
||
|
32 2S 0.00000 0.00000 0.15759 0.01920 -0.35133
|
||
|
33 3S 0.00000 0.00000 -0.03492 -0.02675 -0.22947
|
||
|
34 4S 0.00000 0.00000 -0.64662 0.64121 -0.84910
|
||
|
35 5PX 0.00000 0.00000 0.16940 -0.17477 0.16959
|
||
|
36 5PY 0.00000 0.00000 0.11091 -0.00599 -0.61207
|
||
|
37 5PZ 0.10447 -0.09357 0.00000 0.00000 0.00000
|
||
|
38 6PX 0.00000 0.00000 -0.30514 0.37265 -1.22226
|
||
|
39 6PY 0.00000 0.00000 -0.29655 0.03465 1.68490
|
||
|
40 6PZ -0.23686 0.13710 0.00000 0.00000 0.00000
|
||
|
41 7PX 0.00000 0.00000 -0.03582 0.47314 -0.74462
|
||
|
42 7PY 0.00000 0.00000 -0.23781 -0.09814 0.46764
|
||
|
43 7PZ -0.04849 -0.07660 0.00000 0.00000 0.00000
|
||
|
44 8D 0 0.00000 0.00000 0.02556 0.01597 -0.01086
|
||
|
45 8D+1 0.00237 0.05978 0.00000 0.00000 0.00000
|
||
|
46 8D-1 -0.01734 0.09902 0.00000 0.00000 0.00000
|
||
|
47 8D+2 0.00000 0.00000 -0.00731 0.01206 0.12566
|
||
|
48 8D-2 0.00000 0.00000 0.01394 0.10013 -0.02373
|
||
|
49 9D 0 0.00000 0.00000 0.20939 -0.09119 0.21325
|
||
|
50 9D+1 -0.21041 0.01041 0.00000 0.00000 0.00000
|
||
|
51 9D-1 0.02729 -0.02203 0.00000 0.00000 0.00000
|
||
|
52 9D+2 0.00000 0.00000 -0.00017 0.04307 -0.82480
|
||
|
53 9D-2 0.00000 0.00000 -0.01693 -0.00278 0.54690
|
||
|
54 10F 0 0.00303 -0.06764 0.00000 0.00000 0.00000
|
||
|
55 10F+1 0.00000 0.00000 -0.06558 0.00926 -0.26805
|
||
|
56 10F-1 0.00000 0.00000 -0.06444 0.03974 0.52607
|
||
|
57 10F+2 0.00036 -0.01912 0.00000 0.00000 0.00000
|
||
|
58 10F-2 0.07388 0.10138 0.00000 0.00000 0.00000
|
||
|
59 10F+3 0.00000 0.00000 0.03510 -0.05550 -0.00160
|
||
|
60 10F-3 0.00000 0.00000 0.05670 -0.01378 0.16930
|
||
|
61 3 H 1S 0.00000 0.00000 -0.80598 -0.25872 0.07356
|
||
|
62 2S 0.00000 0.00000 2.32673 1.59438 -2.02554
|
||
|
63 3S 0.00000 0.00000 0.34002 0.18660 -0.24943
|
||
|
64 4PX 0.00000 0.00000 -0.20644 0.05567 -0.16684
|
||
|
65 4PY 0.00000 0.00000 0.32616 0.02297 0.27632
|
||
|
66 4PZ 0.56569 -0.29984 0.00000 0.00000 0.00000
|
||
|
67 5PX 0.00000 0.00000 1.58297 1.06128 -0.89530
|
||
|
68 5PY 0.00000 0.00000 -0.12443 0.13483 0.44472
|
||
|
69 5PZ 0.30574 -0.95387 0.00000 0.00000 0.00000
|
||
|
70 6D 0 0.00000 0.00000 -0.33773 -0.04242 0.12337
|
||
|
71 6D+1 0.64218 -0.95541 0.00000 0.00000 0.00000
|
||
|
72 6D-1 -0.45209 0.04393 0.00000 0.00000 0.00000
|
||
|
73 6D+2 0.00000 0.00000 0.79409 0.49975 -0.15350
|
||
|
74 6D-2 0.00000 0.00000 0.00789 0.11666 0.36499
|
||
|
75 4 H 1S 0.00000 0.00000 0.14416 0.04624 0.10739
|
||
|
76 2S 0.00000 0.00000 0.21591 -0.86115 2.74477
|
||
|
77 3S 0.00000 0.00000 -0.07653 -0.15531 0.17216
|
||
|
78 4PX 0.00000 0.00000 -0.18564 0.04021 -0.55981
|
||
|
79 4PY 0.00000 0.00000 0.10083 -0.00260 0.00087
|
||
|
80 4PZ 0.05489 -0.07996 0.00000 0.00000 0.00000
|
||
|
81 5PX 0.00000 0.00000 0.08005 0.28455 -1.29386
|
||
|
82 5PY 0.00000 0.00000 0.04365 -0.18837 0.52159
|
||
|
83 5PZ 0.16306 0.12158 0.00000 0.00000 0.00000
|
||
|
84 6D 0 0.00000 0.00000 0.04966 0.03892 -0.15058
|
||
|
85 6D+1 -0.21689 -0.00082 0.00000 0.00000 0.00000
|
||
|
86 6D-1 0.09059 0.05815 0.00000 0.00000 0.00000
|
||
|
87 6D+2 0.00000 0.00000 -0.07093 0.04967 0.51945
|
||
|
88 6D-2 0.00000 0.00000 0.00357 0.04188 -0.16991
|
||
|
89 5 H 1S 0.04189 0.34201 -0.57572 0.47472 -0.20547
|
||
|
90 2S -0.04009 -1.81541 1.17686 -1.67287 0.33031
|
||
|
91 3S -0.01764 -0.20625 0.31022 -0.23855 0.05178
|
||
|
92 4PX 0.47598 0.17955 0.01607 -0.25364 0.12002
|
||
|
93 4PY 0.02997 -0.08128 0.22021 -0.15303 -0.01919
|
||
|
94 4PZ -0.30958 -0.03448 0.24599 0.07457 0.06119
|
||
|
95 5PX 0.21596 0.98283 -0.55525 -0.16927 -0.09546
|
||
|
96 5PY 0.07492 0.02354 -0.27820 0.18223 -0.43578
|
||
|
97 5PZ -0.06736 0.76057 -0.62824 1.32153 -0.09980
|
||
|
98 6D 0 0.41052 -0.03630 0.11426 -0.91717 -0.10653
|
||
|
99 6D+1 -0.31563 -0.57792 0.43685 0.06893 -0.00841
|
||
|
100 6D-1 0.17994 0.05013 0.18861 -0.15384 0.25913
|
||
|
101 6D+2 -0.15381 -0.51024 0.19651 0.14664 -0.22115
|
||
|
102 6D-2 -0.46327 -0.09771 0.11815 0.06344 0.11381
|
||
|
103 6 H 1S -0.04189 -0.34201 -0.57572 0.47472 -0.20547
|
||
|
104 2S 0.04009 1.81541 1.17686 -1.67287 0.33031
|
||
|
105 3S 0.01764 0.20625 0.31022 -0.23855 0.05178
|
||
|
106 4PX -0.47598 -0.17955 0.01607 -0.25364 0.12002
|
||
|
107 4PY -0.02997 0.08128 0.22021 -0.15303 -0.01919
|
||
|
108 4PZ -0.30958 -0.03448 -0.24599 -0.07457 -0.06119
|
||
|
109 5PX -0.21596 -0.98283 -0.55525 -0.16927 -0.09546
|
||
|
110 5PY -0.07492 -0.02354 -0.27820 0.18223 -0.43578
|
||
|
111 5PZ -0.06736 0.76057 0.62824 -1.32153 0.09980
|
||
|
112 6D 0 -0.41052 0.03630 0.11426 -0.91717 -0.10653
|
||
|
113 6D+1 -0.31563 -0.57792 -0.43685 -0.06893 0.00841
|
||
|
114 6D-1 0.17994 0.05013 -0.18861 0.15384 -0.25913
|
||
|
115 6D+2 0.15381 0.51024 0.19651 0.14664 -0.22115
|
||
|
116 6D-2 0.46327 0.09771 0.11815 0.06344 0.11381
|
||
|
101 102 103 104 105
|
||
|
V V V V V
|
||
|
Eigenvalues -- 5.94156 6.18572 6.20381 6.24114 6.43793
|
||
|
1 1 C 1S 0.00000 0.00079 0.01111 0.00000 0.00000
|
||
|
2 2S 0.00000 0.04111 0.14375 0.00000 0.00000
|
||
|
3 3S 0.00000 0.03712 0.07758 0.00000 0.00000
|
||
|
4 4S 0.00000 0.17536 -0.09202 0.00000 0.00000
|
||
|
5 5PX 0.00000 -0.01658 0.06658 0.00000 0.00000
|
||
|
6 5PY 0.00000 -0.04847 -0.04538 0.00000 0.00000
|
||
|
7 5PZ 0.03356 0.00000 0.00000 -0.02605 -0.07789
|
||
|
8 6PX 0.00000 4.99797 1.21193 0.00000 0.00000
|
||
|
9 6PY 0.00000 0.70854 0.56868 0.00000 0.00000
|
||
|
10 6PZ 3.29974 0.00000 0.00000 4.35786 0.25248
|
||
|
11 7PX 0.00000 0.98283 0.38004 0.00000 0.00000
|
||
|
12 7PY 0.00000 0.06392 0.20423 0.00000 0.00000
|
||
|
13 7PZ 0.60344 0.00000 0.00000 0.83969 -0.00909
|
||
|
14 8D 0 0.00000 1.08643 0.46428 0.00000 0.00000
|
||
|
15 8D+1 0.59307 0.00000 0.00000 1.09285 -0.04761
|
||
|
16 8D-1 0.42006 0.00000 0.00000 0.88708 -0.03870
|
||
|
17 8D+2 0.00000 -0.63539 -0.00602 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.76179 0.27307 0.00000 0.00000
|
||
|
19 9D 0 0.00000 1.41832 0.58651 0.00000 0.00000
|
||
|
20 9D+1 0.89778 0.00000 0.00000 1.45192 -0.03180
|
||
|
21 9D-1 0.48177 0.00000 0.00000 1.05492 0.06154
|
||
|
22 9D+2 0.00000 -0.82832 0.01307 0.00000 0.00000
|
||
|
23 9D-2 0.00000 1.00115 0.18482 0.00000 0.00000
|
||
|
24 10F 0 -0.01947 0.00000 0.00000 0.10436 -0.59194
|
||
|
25 10F+1 0.00000 -0.07379 0.34959 0.00000 0.00000
|
||
|
26 10F-1 0.00000 0.66596 -0.11354 0.00000 0.00000
|
||
|
27 10F+2 -0.07255 0.00000 0.00000 0.01566 -0.68584
|
||
|
28 10F-2 -0.07288 0.00000 0.00000 0.95067 0.22924
|
||
|
29 10F+3 0.00000 -0.04650 0.68957 0.00000 0.00000
|
||
|
30 10F-3 0.00000 -0.57066 -0.01772 0.00000 0.00000
|
||
|
31 2 O 1S 0.00000 -0.00859 -0.06828 0.00000 0.00000
|
||
|
32 2S 0.00000 -0.01501 -0.24453 0.00000 0.00000
|
||
|
33 3S 0.00000 0.01897 0.04554 0.00000 0.00000
|
||
|
34 4S 0.00000 0.05212 0.32319 0.00000 0.00000
|
||
|
35 5PX 0.00000 0.09485 -0.22798 0.00000 0.00000
|
||
|
36 5PY 0.00000 -0.15553 -0.22959 0.00000 0.00000
|
||
|
37 5PZ 0.11447 0.00000 0.00000 -0.06895 0.17923
|
||
|
38 6PX 0.00000 -0.21623 0.26082 0.00000 0.00000
|
||
|
39 6PY 0.00000 0.40083 0.64480 0.00000 0.00000
|
||
|
40 6PZ -0.22744 0.00000 0.00000 0.14504 -0.35908
|
||
|
41 7PX 0.00000 -0.14444 -0.16861 0.00000 0.00000
|
||
|
42 7PY 0.00000 0.04390 0.23457 0.00000 0.00000
|
||
|
43 7PZ -0.08916 0.00000 0.00000 -0.09462 -0.06224
|
||
|
44 8D 0 0.00000 0.02780 -0.21593 0.00000 0.00000
|
||
|
45 8D+1 -0.10804 0.00000 0.00000 0.05554 0.13441
|
||
|
46 8D-1 -0.16718 0.00000 0.00000 0.09951 -0.32484
|
||
|
47 8D+2 0.00000 -0.01834 0.02424 0.00000 0.00000
|
||
|
48 8D-2 0.00000 -0.08088 0.17435 0.00000 0.00000
|
||
|
49 9D 0 0.00000 0.00721 -0.08341 0.00000 0.00000
|
||
|
50 9D+1 -0.09122 0.00000 0.00000 0.06862 -0.06034
|
||
|
51 9D-1 -0.10593 0.00000 0.00000 -0.04093 -0.15576
|
||
|
52 9D+2 0.00000 -0.09516 -0.00590 0.00000 0.00000
|
||
|
53 9D-2 0.00000 0.06476 0.38768 0.00000 0.00000
|
||
|
54 10F 0 0.44906 0.00000 0.00000 -0.22383 0.57108
|
||
|
55 10F+1 0.00000 0.17352 -0.68232 0.00000 0.00000
|
||
|
56 10F-1 0.00000 0.08728 -0.37794 0.00000 0.00000
|
||
|
57 10F+2 -0.05072 0.00000 0.00000 0.07202 0.71317
|
||
|
58 10F-2 -0.71491 0.00000 0.00000 0.35875 0.33798
|
||
|
59 10F+3 0.00000 0.25783 -0.30387 0.00000 0.00000
|
||
|
60 10F-3 0.00000 -0.08916 0.18769 0.00000 0.00000
|
||
|
61 3 H 1S 0.00000 0.34089 0.08130 0.00000 0.00000
|
||
|
62 2S 0.00000 5.06362 1.14376 0.00000 0.00000
|
||
|
63 3S 0.00000 0.23006 0.11304 0.00000 0.00000
|
||
|
64 4PX 0.00000 1.07633 0.22102 0.00000 0.00000
|
||
|
65 4PY 0.00000 -0.15606 -0.22207 0.00000 0.00000
|
||
|
66 4PZ -0.04129 0.00000 0.00000 0.19820 0.04214
|
||
|
67 5PX 0.00000 2.20574 0.41826 0.00000 0.00000
|
||
|
68 5PY 0.00000 -0.63398 -0.30383 0.00000 0.00000
|
||
|
69 5PZ 0.00896 0.00000 0.00000 0.07432 0.00242
|
||
|
70 6D 0 0.00000 -0.53549 -0.01254 0.00000 0.00000
|
||
|
71 6D+1 -0.01880 0.00000 0.00000 0.27507 0.02494
|
||
|
72 6D-1 -0.09663 0.00000 0.00000 -0.01109 -0.05794
|
||
|
73 6D+2 0.00000 0.73825 0.08147 0.00000 0.00000
|
||
|
74 6D-2 0.00000 -0.27632 -0.33195 0.00000 0.00000
|
||
|
75 4 H 1S 0.00000 0.07440 -0.16486 0.00000 0.00000
|
||
|
76 2S 0.00000 0.22370 0.48714 0.00000 0.00000
|
||
|
77 3S 0.00000 -0.11210 0.03874 0.00000 0.00000
|
||
|
78 4PX 0.00000 -0.08729 0.03708 0.00000 0.00000
|
||
|
79 4PY 0.00000 0.02960 -0.24035 0.00000 0.00000
|
||
|
80 4PZ 0.04791 0.00000 0.00000 -0.03894 0.00417
|
||
|
81 5PX 0.00000 -0.09667 -0.40177 0.00000 0.00000
|
||
|
82 5PY 0.00000 -0.08552 0.02610 0.00000 0.00000
|
||
|
83 5PZ 0.01500 0.00000 0.00000 -0.07131 0.07551
|
||
|
84 6D 0 0.00000 -0.04343 0.07645 0.00000 0.00000
|
||
|
85 6D+1 -0.01645 0.00000 0.00000 0.04137 -0.07107
|
||
|
86 6D-1 0.22541 0.00000 0.00000 -0.14742 -0.13733
|
||
|
87 6D+2 0.00000 0.05005 0.35962 0.00000 0.00000
|
||
|
88 6D-2 0.00000 0.12390 0.09619 0.00000 0.00000
|
||
|
89 5 H 1S 0.12062 -0.15008 -0.08035 -0.37435 0.03003
|
||
|
90 2S -2.95380 -2.77785 -0.90411 -3.91078 -0.16467
|
||
|
91 3S -0.17494 -0.12345 -0.07653 -0.15376 0.00054
|
||
|
92 4PX 0.19627 0.40040 0.07420 0.34127 -0.00198
|
||
|
93 4PY 0.16064 0.14899 0.23951 0.28682 -0.24507
|
||
|
94 4PZ 0.28176 0.41229 0.13690 0.84217 0.07479
|
||
|
95 5PX 0.63607 0.56276 0.12250 0.71690 0.07545
|
||
|
96 5PY 0.69910 0.45862 0.27115 0.68302 -0.10690
|
||
|
97 5PZ 1.18860 1.03012 0.28568 1.39490 0.15601
|
||
|
98 6D 0 -0.21588 -0.16446 0.02942 -0.49147 -0.16295
|
||
|
99 6D+1 -0.37946 -0.45408 -0.04433 -0.41211 -0.14237
|
||
|
100 6D-1 -0.38036 -0.16873 -0.28587 -0.34717 0.19968
|
||
|
101 6D+2 0.05568 -0.11848 0.07205 0.00285 -0.05305
|
||
|
102 6D-2 -0.15589 -0.18834 -0.08700 -0.16336 0.18020
|
||
|
103 6 H 1S -0.12062 -0.15008 -0.08035 0.37435 -0.03003
|
||
|
104 2S 2.95380 -2.77785 -0.90411 3.91078 0.16467
|
||
|
105 3S 0.17494 -0.12345 -0.07653 0.15376 -0.00054
|
||
|
106 4PX -0.19627 0.40040 0.07420 -0.34127 0.00198
|
||
|
107 4PY -0.16064 0.14899 0.23951 -0.28682 0.24507
|
||
|
108 4PZ 0.28176 -0.41229 -0.13690 0.84217 0.07479
|
||
|
109 5PX -0.63607 0.56276 0.12250 -0.71690 -0.07545
|
||
|
110 5PY -0.69910 0.45862 0.27115 -0.68302 0.10690
|
||
|
111 5PZ 1.18860 -1.03012 -0.28568 1.39490 0.15601
|
||
|
112 6D 0 0.21588 -0.16446 0.02942 0.49147 0.16295
|
||
|
113 6D+1 -0.37946 0.45408 0.04433 -0.41211 -0.14237
|
||
|
114 6D-1 -0.38036 0.16873 0.28587 -0.34717 0.19968
|
||
|
115 6D+2 -0.05568 -0.11848 0.07205 -0.00285 0.05305
|
||
|
116 6D-2 0.15589 -0.18834 -0.08700 0.16336 -0.18020
|
||
|
106 107 108 109 110
|
||
|
V V V V V
|
||
|
Eigenvalues -- 6.64021 6.99000 7.12216 7.17419 7.23313
|
||
|
1 1 C 1S 0.08171 0.00000 0.00000 -0.02045 -0.00678
|
||
|
2 2S 0.60008 0.00000 0.00000 -0.14989 0.08225
|
||
|
3 3S 0.26078 0.00000 0.00000 -0.06132 0.13487
|
||
|
4 4S -0.24802 0.00000 0.00000 -0.62729 0.47056
|
||
|
5 5PX 0.00675 0.00000 0.00000 -0.00238 0.06439
|
||
|
6 5PY -0.17970 0.00000 0.00000 0.07060 -0.07943
|
||
|
7 5PZ 0.00000 -0.03010 0.03774 0.00000 0.00000
|
||
|
8 6PX -0.80422 0.00000 0.00000 0.40047 -0.34681
|
||
|
9 6PY 2.08119 0.00000 0.00000 -0.71642 0.99261
|
||
|
10 6PZ 0.00000 0.09788 -0.16985 0.00000 0.00000
|
||
|
11 7PX -0.10294 0.00000 0.00000 0.07644 0.02670
|
||
|
12 7PY 0.64119 0.00000 0.00000 -0.06253 0.07999
|
||
|
13 7PZ 0.00000 0.06609 -0.15474 0.00000 0.00000
|
||
|
14 8D 0 0.14985 0.00000 0.00000 0.02550 0.05359
|
||
|
15 8D+1 0.00000 -0.02109 -0.01747 0.00000 0.00000
|
||
|
16 8D-1 0.00000 -0.03224 -0.00535 0.00000 0.00000
|
||
|
17 8D+2 0.77776 0.00000 0.00000 -0.05125 0.15134
|
||
|
18 8D-2 -0.14377 0.00000 0.00000 0.04492 0.02252
|
||
|
19 9D 0 0.11893 0.00000 0.00000 0.02220 0.04859
|
||
|
20 9D+1 0.00000 0.33199 -0.33911 0.00000 0.00000
|
||
|
21 9D-1 0.00000 0.03073 0.22489 0.00000 0.00000
|
||
|
22 9D+2 1.02648 0.00000 0.00000 -0.31836 0.33431
|
||
|
23 9D-2 0.09009 0.00000 0.00000 0.66225 0.22254
|
||
|
24 10F 0 0.00000 0.16583 0.01626 0.00000 0.00000
|
||
|
25 10F+1 0.19040 0.00000 0.00000 0.08519 0.07254
|
||
|
26 10F-1 -0.40734 0.00000 0.00000 0.16614 -0.21078
|
||
|
27 10F+2 0.00000 0.05795 -0.10626 0.00000 0.00000
|
||
|
28 10F-2 0.00000 -0.10163 0.05179 0.00000 0.00000
|
||
|
29 10F+3 -0.35642 0.00000 0.00000 0.11460 0.16758
|
||
|
30 10F-3 -0.31878 0.00000 0.00000 -0.15659 0.16278
|
||
|
31 2 O 1S -0.16987 0.00000 0.00000 -0.13479 0.03173
|
||
|
32 2S -0.58709 0.00000 0.00000 -0.39751 -0.05465
|
||
|
33 3S 0.15293 0.00000 0.00000 0.16200 -0.17294
|
||
|
34 4S 1.07911 0.00000 0.00000 0.02457 1.48294
|
||
|
35 5PX 0.10790 0.00000 0.00000 -0.26157 -0.17472
|
||
|
36 5PY -0.59437 0.00000 0.00000 0.34525 -0.20626
|
||
|
37 5PZ 0.00000 -0.15365 -0.20700 0.00000 0.00000
|
||
|
38 6PX -0.65718 0.00000 0.00000 0.44641 0.38063
|
||
|
39 6PY 1.69018 0.00000 0.00000 -0.87465 0.55851
|
||
|
40 6PZ 0.00000 0.42141 0.59917 0.00000 0.00000
|
||
|
41 7PX -0.44509 0.00000 0.00000 0.22673 0.70815
|
||
|
42 7PY 0.94980 0.00000 0.00000 -0.24682 0.51461
|
||
|
43 7PZ 0.00000 -0.04531 0.34563 0.00000 0.00000
|
||
|
44 8D 0 -0.39477 0.00000 0.00000 0.00106 0.84567
|
||
|
45 8D+1 0.00000 0.97169 -0.67561 0.00000 0.00000
|
||
|
46 8D-1 0.00000 -0.19271 -0.30104 0.00000 0.00000
|
||
|
47 8D+2 -0.10855 0.00000 0.00000 -0.45416 -0.13552
|
||
|
48 8D-2 -0.19904 0.00000 0.00000 -0.36763 -0.70858
|
||
|
49 9D 0 0.01064 0.00000 0.00000 -0.13657 -0.76438
|
||
|
50 9D+1 0.00000 -0.23149 1.12723 0.00000 0.00000
|
||
|
51 9D-1 0.00000 0.04111 0.01648 0.00000 0.00000
|
||
|
52 9D+2 -0.70735 0.00000 0.00000 0.39339 0.24485
|
||
|
53 9D-2 0.30943 0.00000 0.00000 -0.24583 0.87980
|
||
|
54 10F 0 0.00000 -0.39123 -0.67051 0.00000 0.00000
|
||
|
55 10F+1 0.12788 0.00000 0.00000 -0.34917 -0.22409
|
||
|
56 10F-1 -0.49788 0.00000 0.00000 0.36411 -0.28631
|
||
|
57 10F+2 0.00000 0.27879 0.66524 0.00000 0.00000
|
||
|
58 10F-2 0.00000 -0.38969 -0.35946 0.00000 0.00000
|
||
|
59 10F+3 0.39126 0.00000 0.00000 -0.42562 0.25879
|
||
|
60 10F-3 -0.47199 0.00000 0.00000 -0.76889 0.21865
|
||
|
61 3 H 1S -0.17968 0.00000 0.00000 0.09882 -0.05749
|
||
|
62 2S -1.64906 0.00000 0.00000 0.94935 -0.59442
|
||
|
63 3S -0.05594 0.00000 0.00000 0.11950 0.02513
|
||
|
64 4PX -0.34674 0.00000 0.00000 0.11492 -0.13560
|
||
|
65 4PY 0.24847 0.00000 0.00000 0.03086 -0.05410
|
||
|
66 4PZ 0.00000 0.01033 0.01469 0.00000 0.00000
|
||
|
67 5PX -0.66426 0.00000 0.00000 0.43205 -0.21908
|
||
|
68 5PY 0.35764 0.00000 0.00000 0.14297 0.08509
|
||
|
69 5PZ 0.00000 0.13963 -0.10921 0.00000 0.00000
|
||
|
70 6D 0 0.15568 0.00000 0.00000 0.04048 0.03554
|
||
|
71 6D+1 0.00000 0.05676 -0.02203 0.00000 0.00000
|
||
|
72 6D-1 0.00000 -0.06359 -0.01379 0.00000 0.00000
|
||
|
73 6D+2 -0.12338 0.00000 0.00000 0.20079 -0.10402
|
||
|
74 6D-2 0.31511 0.00000 0.00000 0.11082 -0.05549
|
||
|
75 4 H 1S -0.01703 0.00000 0.00000 -0.69489 -0.05361
|
||
|
76 2S 1.47413 0.00000 0.00000 0.07149 -0.88213
|
||
|
77 3S 0.20173 0.00000 0.00000 0.00970 -0.01737
|
||
|
78 4PX -0.15693 0.00000 0.00000 0.57432 -0.03950
|
||
|
79 4PY -0.05925 0.00000 0.00000 0.19572 -0.32159
|
||
|
80 4PZ 0.00000 -0.34069 -0.55535 0.00000 0.00000
|
||
|
81 5PX -0.88809 0.00000 0.00000 -0.20408 0.07053
|
||
|
82 5PY 0.18783 0.00000 0.00000 0.38339 -0.46470
|
||
|
83 5PZ 0.00000 -0.01780 -0.51406 0.00000 0.00000
|
||
|
84 6D 0 -0.26662 0.00000 0.00000 -0.09413 0.03623
|
||
|
85 6D+1 0.00000 0.50999 0.74412 0.00000 0.00000
|
||
|
86 6D-1 0.00000 -0.13823 -0.28477 0.00000 0.00000
|
||
|
87 6D+2 0.20692 0.00000 0.00000 -0.27999 0.33130
|
||
|
88 6D-2 0.01334 0.00000 0.00000 -0.59789 0.27683
|
||
|
89 5 H 1S 0.04991 -0.01103 0.01044 -0.11759 0.10076
|
||
|
90 2S -0.50060 -0.19347 0.15432 0.14157 -0.51063
|
||
|
91 3S -0.08242 -0.01004 0.05384 0.07075 -0.10922
|
||
|
92 4PX -0.02125 0.02484 0.00714 0.04689 -0.04545
|
||
|
93 4PY 0.05155 0.05834 -0.05026 0.04394 -0.02220
|
||
|
94 4PZ 0.00631 -0.03923 -0.00825 0.02720 0.00459
|
||
|
95 5PX 0.05677 -0.03809 0.09896 -0.09057 0.04952
|
||
|
96 5PY 0.04454 0.07090 -0.11647 -0.10931 0.15758
|
||
|
97 5PZ 0.31566 0.04034 -0.04465 -0.02872 0.23434
|
||
|
98 6D 0 -0.09401 0.06124 0.00458 0.00607 -0.06947
|
||
|
99 6D+1 -0.02900 0.02175 -0.04744 0.00749 0.02056
|
||
|
100 6D-1 -0.05663 -0.03954 0.06059 0.02120 -0.04681
|
||
|
101 6D+2 0.08188 0.03791 -0.06744 0.01931 0.02690
|
||
|
102 6D-2 -0.05382 -0.02237 -0.00934 -0.00956 -0.04330
|
||
|
103 6 H 1S 0.04991 0.01103 -0.01044 -0.11759 0.10076
|
||
|
104 2S -0.50060 0.19347 -0.15432 0.14157 -0.51063
|
||
|
105 3S -0.08242 0.01004 -0.05384 0.07075 -0.10922
|
||
|
106 4PX -0.02125 -0.02484 -0.00714 0.04689 -0.04545
|
||
|
107 4PY 0.05155 -0.05834 0.05026 0.04394 -0.02220
|
||
|
108 4PZ -0.00631 -0.03923 -0.00825 -0.02720 -0.00459
|
||
|
109 5PX 0.05677 0.03809 -0.09896 -0.09057 0.04952
|
||
|
110 5PY 0.04454 -0.07090 0.11647 -0.10931 0.15758
|
||
|
111 5PZ -0.31566 0.04034 -0.04465 0.02872 -0.23434
|
||
|
112 6D 0 -0.09401 -0.06124 -0.00458 0.00607 -0.06947
|
||
|
113 6D+1 0.02900 0.02175 -0.04744 -0.00749 -0.02056
|
||
|
114 6D-1 0.05663 -0.03954 0.06059 -0.02120 0.04681
|
||
|
115 6D+2 0.08188 -0.03791 0.06744 0.01931 0.02690
|
||
|
116 6D-2 -0.05382 0.02237 0.00934 -0.00956 -0.04330
|
||
|
111 112 113 114 115
|
||
|
V V V V V
|
||
|
Eigenvalues -- 7.35450 7.42561 7.59520 7.90942 12.12646
|
||
|
1 1 C 1S 0.00000 0.09746 0.06079 0.01338 0.38846
|
||
|
2 2S 0.00000 0.53476 0.13232 -0.15544 2.03631
|
||
|
3 3S 0.00000 0.12640 -0.02412 -0.17868 -0.32823
|
||
|
4 4S 0.00000 0.93339 -0.84384 -0.53281 2.84927
|
||
|
5 5PX 0.00000 0.00704 -0.06547 0.07091 -0.01390
|
||
|
6 5PY 0.00000 -0.13632 -0.01572 0.11305 -0.13405
|
||
|
7 5PZ 0.07758 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PX 0.00000 -0.03224 0.07322 -0.26160 0.00450
|
||
|
9 6PY 0.00000 1.66713 1.68493 0.05565 1.02427
|
||
|
10 6PZ -0.35676 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PX 0.00000 -0.17604 -0.07178 -0.01304 -0.09440
|
||
|
12 7PY 0.00000 0.24024 0.51545 0.09172 -0.19112
|
||
|
13 7PZ -0.23285 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8D 0 0.00000 0.26118 0.19780 0.05330 0.12083
|
||
|
15 8D+1 0.00899 0.00000 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.09830 0.00000 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.38737 0.38662 0.00867 0.14789
|
||
|
18 8D-2 0.00000 0.10278 -0.06991 0.10377 0.01765
|
||
|
19 9D 0 0.00000 0.55541 0.43569 -0.48559 0.33770
|
||
|
20 9D+1 -0.19925 0.00000 0.00000 0.00000 0.00000
|
||
|
21 9D-1 0.81354 0.00000 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00000 0.62012 0.32751 0.04928 0.59096
|
||
|
23 9D-2 0.00000 0.21720 -0.38991 0.37160 -0.38128
|
||
|
24 10F 0 0.17401 0.00000 0.00000 0.00000 0.00000
|
||
|
25 10F+1 0.00000 0.19884 0.07717 0.02787 0.21768
|
||
|
26 10F-1 0.00000 -0.10627 0.03319 0.19317 -0.11451
|
||
|
27 10F+2 0.28198 0.00000 0.00000 0.00000 0.00000
|
||
|
28 10F-2 0.05710 0.00000 0.00000 0.00000 0.00000
|
||
|
29 10F+3 0.00000 0.18738 -0.17528 0.09326 -0.17145
|
||
|
30 10F-3 0.00000 -0.37729 -0.03351 0.05735 -0.13009
|
||
|
31 2 O 1S 0.00000 0.26367 -0.10578 -0.16363 1.46993
|
||
|
32 2S 0.00000 0.49695 -0.50296 -0.13414 5.13072
|
||
|
33 3S 0.00000 -0.50115 -0.02780 0.43593 -2.57751
|
||
|
34 4S 0.00000 -0.87474 2.89133 0.72021 1.03040
|
||
|
35 5PX 0.00000 0.40090 -0.12081 0.03786 -0.33079
|
||
|
36 5PY 0.00000 -0.43944 -0.14314 0.00682 0.02077
|
||
|
37 5PZ -0.05780 0.00000 0.00000 0.00000 0.00000
|
||
|
38 6PX 0.00000 -1.47290 0.27461 0.62664 2.51197
|
||
|
39 6PY 0.00000 1.31724 0.24625 -0.39566 -0.38557
|
||
|
40 6PZ 0.05520 0.00000 0.00000 0.00000 0.00000
|
||
|
41 7PX 0.00000 -0.47177 0.06463 -0.04642 1.24438
|
||
|
42 7PY 0.00000 0.26833 1.02051 0.55271 -0.95012
|
||
|
43 7PZ 0.38026 0.00000 0.00000 0.00000 0.00000
|
||
|
44 8D 0 0.00000 0.19994 0.64755 -0.31939 -0.18986
|
||
|
45 8D+1 0.00059 0.00000 0.00000 0.00000 0.00000
|
||
|
46 8D-1 -1.10356 0.00000 0.00000 0.00000 0.00000
|
||
|
47 8D+2 0.00000 -0.06292 0.64281 0.96276 0.14031
|
||
|
48 8D-2 0.00000 -0.05708 0.58100 -0.72239 -0.08327
|
||
|
49 9D 0 0.00000 0.13715 -0.88771 0.14294 -0.62319
|
||
|
50 9D+1 -0.20956 0.00000 0.00000 0.00000 0.00000
|
||
|
51 9D-1 1.16771 0.00000 0.00000 0.00000 0.00000
|
||
|
52 9D+2 0.00000 -1.35182 -0.82754 -0.63585 0.85187
|
||
|
53 9D-2 0.00000 0.39407 -0.98226 0.56765 -0.81326
|
||
|
54 10F 0 -0.07519 0.00000 0.00000 0.00000 0.00000
|
||
|
55 10F+1 0.00000 0.50109 -0.11802 0.00387 -0.29852
|
||
|
56 10F-1 0.00000 -0.25576 -0.08817 0.02110 0.08151
|
||
|
57 10F+2 -0.54612 0.00000 0.00000 0.00000 0.00000
|
||
|
58 10F-2 0.23651 0.00000 0.00000 0.00000 0.00000
|
||
|
59 10F+3 0.00000 -0.97482 0.02297 -0.24833 0.31117
|
||
|
60 10F-3 0.00000 -0.00719 -0.71364 -0.06387 -0.39094
|
||
|
61 3 H 1S 0.00000 0.15251 -0.01623 -0.00902 -0.03117
|
||
|
62 2S 0.00000 -0.84087 -0.54116 -0.12211 -1.49832
|
||
|
63 3S 0.00000 -0.27204 -0.02566 0.06196 -0.25192
|
||
|
64 4PX 0.00000 0.02745 -0.08656 0.00394 -0.10740
|
||
|
65 4PY 0.00000 0.01985 -0.00011 0.01900 0.09511
|
||
|
66 4PZ -0.03503 0.00000 0.00000 0.00000 0.00000
|
||
|
67 5PX 0.00000 -0.38940 -0.36293 0.01620 -0.59252
|
||
|
68 5PY 0.00000 0.18416 -0.04020 0.18019 0.02981
|
||
|
69 5PZ -0.10795 0.00000 0.00000 0.00000 0.00000
|
||
|
70 6D 0 0.00000 0.05573 0.04546 0.04616 0.00747
|
||
|
71 6D+1 -0.07771 0.00000 0.00000 0.00000 0.00000
|
||
|
72 6D-1 -0.03632 0.00000 0.00000 0.00000 0.00000
|
||
|
73 6D+2 0.00000 -0.05233 -0.11545 0.11195 -0.11761
|
||
|
74 6D-2 0.00000 0.07455 0.04318 0.02872 0.06746
|
||
|
75 4 H 1S 0.00000 0.98240 -0.37035 0.27180 -0.62918
|
||
|
76 2S 0.00000 1.59256 -0.64651 -0.62557 -4.52448
|
||
|
77 3S 0.00000 0.05162 0.18437 0.15270 -0.14014
|
||
|
78 4PX 0.00000 -0.91730 0.35238 0.39277 1.26304
|
||
|
79 4PY 0.00000 0.58637 0.19875 -0.03622 -0.35388
|
||
|
80 4PZ 0.22773 0.00000 0.00000 0.00000 0.00000
|
||
|
81 5PX 0.00000 -0.42893 0.18284 0.34697 2.23283
|
||
|
82 5PY 0.00000 0.40418 0.12660 -0.22089 -0.77192
|
||
|
83 5PZ 0.11449 0.00000 0.00000 0.00000 0.00000
|
||
|
84 6D 0 0.00000 -0.10456 -0.01176 0.32895 0.54816
|
||
|
85 6D+1 -0.28076 0.00000 0.00000 0.00000 0.00000
|
||
|
86 6D-1 0.00790 0.00000 0.00000 0.00000 0.00000
|
||
|
87 6D+2 0.00000 -0.09525 -0.11640 -0.42537 -0.73009
|
||
|
88 6D-2 0.00000 -0.48094 -0.30574 0.24058 0.52476
|
||
|
89 5 H 1S -0.09274 -0.03801 -0.07129 -0.06259 0.07489
|
||
|
90 2S 0.04939 -0.90798 -0.41281 0.25308 -1.43943
|
||
|
91 3S 0.08537 -0.07775 0.01356 0.01772 -0.27847
|
||
|
92 4PX 0.00582 0.04157 0.05466 0.03371 0.02345
|
||
|
93 4PY 0.04898 0.09630 0.02120 -0.00502 0.04720
|
||
|
94 4PZ 0.00833 0.07234 0.08415 0.02795 0.08159
|
||
|
95 5PX 0.07086 0.24037 0.20944 -0.17401 0.32419
|
||
|
96 5PY -0.25588 0.13867 0.14191 -0.17287 0.45187
|
||
|
97 5PZ 0.01589 0.27950 0.10957 0.06699 0.43568
|
||
|
98 6D 0 -0.02641 -0.01980 0.02265 -0.07056 -0.02236
|
||
|
99 6D+1 0.00525 -0.06875 -0.08151 0.01513 -0.08098
|
||
|
100 6D-1 0.00905 -0.08854 -0.04224 0.02521 -0.11666
|
||
|
101 6D+2 -0.10455 -0.03803 0.00241 -0.03596 0.01476
|
||
|
102 6D-2 0.02812 -0.05142 -0.01411 0.03778 -0.04341
|
||
|
103 6 H 1S 0.09274 -0.03801 -0.07129 -0.06259 0.07489
|
||
|
104 2S -0.04939 -0.90798 -0.41281 0.25308 -1.43943
|
||
|
105 3S -0.08537 -0.07775 0.01356 0.01772 -0.27847
|
||
|
106 4PX -0.00582 0.04157 0.05466 0.03371 0.02345
|
||
|
107 4PY -0.04898 0.09630 0.02120 -0.00502 0.04720
|
||
|
108 4PZ 0.00833 -0.07234 -0.08415 -0.02795 -0.08159
|
||
|
109 5PX -0.07086 0.24037 0.20944 -0.17401 0.32419
|
||
|
110 5PY 0.25588 0.13867 0.14191 -0.17287 0.45187
|
||
|
111 5PZ 0.01589 -0.27950 -0.10957 -0.06699 -0.43568
|
||
|
112 6D 0 0.02641 -0.01980 0.02265 -0.07056 -0.02236
|
||
|
113 6D+1 0.00525 0.06875 0.08151 -0.01513 0.08098
|
||
|
114 6D-1 0.00905 0.08854 0.04224 -0.02521 0.11666
|
||
|
115 6D+2 0.10455 -0.03803 0.00241 -0.03596 0.01476
|
||
|
116 6D-2 -0.02812 -0.05142 -0.01411 0.03778 -0.04341
|
||
|
116
|
||
|
V
|
||
|
Eigenvalues -- 13.61469
|
||
|
1 1 C 1S 2.31564
|
||
|
2 2S 11.57710
|
||
|
3 3S -2.86561
|
||
|
4 4S 6.10778
|
||
|
5 5PX 0.00441
|
||
|
6 5PY 0.02018
|
||
|
7 5PZ 0.00000
|
||
|
8 6PX -0.22288
|
||
|
9 6PY 2.28522
|
||
|
10 6PZ 0.00000
|
||
|
11 7PX 0.04446
|
||
|
12 7PY 0.59139
|
||
|
13 7PZ 0.00000
|
||
|
14 8D 0 0.10774
|
||
|
15 8D+1 0.00000
|
||
|
16 8D-1 0.00000
|
||
|
17 8D+2 0.18862
|
||
|
18 8D-2 0.04682
|
||
|
19 9D 0 0.31920
|
||
|
20 9D+1 0.00000
|
||
|
21 9D-1 0.00000
|
||
|
22 9D+2 0.45483
|
||
|
23 9D-2 0.26140
|
||
|
24 10F 0 0.00000
|
||
|
25 10F+1 0.85892
|
||
|
26 10F-1 0.66432
|
||
|
27 10F+2 0.00000
|
||
|
28 10F-2 0.00000
|
||
|
29 10F+3 -0.29495
|
||
|
30 10F-3 0.73980
|
||
|
31 2 O 1S -0.25389
|
||
|
32 2S -0.82072
|
||
|
33 3S 0.60611
|
||
|
34 4S -2.23359
|
||
|
35 5PX 0.04105
|
||
|
36 5PY 0.23346
|
||
|
37 5PZ 0.00000
|
||
|
38 6PX -0.41445
|
||
|
39 6PY -0.76564
|
||
|
40 6PZ 0.00000
|
||
|
41 7PX -0.17319
|
||
|
42 7PY -0.68814
|
||
|
43 7PZ 0.00000
|
||
|
44 8D 0 0.01665
|
||
|
45 8D+1 0.00000
|
||
|
46 8D-1 0.00000
|
||
|
47 8D+2 -0.09729
|
||
|
48 8D-2 0.00595
|
||
|
49 9D 0 0.39746
|
||
|
50 9D+1 0.00000
|
||
|
51 9D-1 0.00000
|
||
|
52 9D+2 0.53260
|
||
|
53 9D-2 0.15206
|
||
|
54 10F 0 0.00000
|
||
|
55 10F+1 0.03289
|
||
|
56 10F-1 0.14556
|
||
|
57 10F+2 0.00000
|
||
|
58 10F-2 0.00000
|
||
|
59 10F+3 -0.00078
|
||
|
60 10F-3 0.25325
|
||
|
61 3 H 1S -0.12065
|
||
|
62 2S -4.79333
|
||
|
63 3S -0.69831
|
||
|
64 4PX -0.56511
|
||
|
65 4PY 0.15624
|
||
|
66 4PZ 0.00000
|
||
|
67 5PX -2.36540
|
||
|
68 5PY 0.68390
|
||
|
69 5PZ 0.00000
|
||
|
70 6D 0 0.31465
|
||
|
71 6D+1 0.00000
|
||
|
72 6D-1 0.00000
|
||
|
73 6D+2 -0.46367
|
||
|
74 6D-2 0.28681
|
||
|
75 4 H 1S 0.00180
|
||
|
76 2S 0.87515
|
||
|
77 3S -0.07758
|
||
|
78 4PX -0.14763
|
||
|
79 4PY 0.00969
|
||
|
80 4PZ 0.00000
|
||
|
81 5PX -0.52343
|
||
|
82 5PY 0.11964
|
||
|
83 5PZ 0.00000
|
||
|
84 6D 0 -0.11211
|
||
|
85 6D+1 0.00000
|
||
|
86 6D-1 0.00000
|
||
|
87 6D+2 0.16042
|
||
|
88 6D-2 -0.08166
|
||
|
89 5 H 1S -0.10394
|
||
|
90 2S -4.93785
|
||
|
91 3S -0.75054
|
||
|
92 4PX 0.26209
|
||
|
93 4PY 0.22621
|
||
|
94 4PZ 0.47156
|
||
|
95 5PX 1.09159
|
||
|
96 5PY 0.88980
|
||
|
97 5PZ 2.07748
|
||
|
98 6D 0 -0.32856
|
||
|
99 6D+1 -0.38627
|
||
|
100 6D-1 -0.34434
|
||
|
101 6D+2 -0.03632
|
||
|
102 6D-2 -0.19435
|
||
|
103 6 H 1S -0.10394
|
||
|
104 2S -4.93785
|
||
|
105 3S -0.75054
|
||
|
106 4PX 0.26209
|
||
|
107 4PY 0.22621
|
||
|
108 4PZ -0.47156
|
||
|
109 5PX 1.09159
|
||
|
110 5PY 0.88980
|
||
|
111 5PZ -2.07748
|
||
|
112 6D 0 -0.32856
|
||
|
113 6D+1 0.38627
|
||
|
114 6D-1 0.34434
|
||
|
115 6D+2 -0.03632
|
||
|
116 6D-2 -0.19435
|
||
|
Alpha Density Matrix:
|
||
|
1 2 3 4 5
|
||
|
1 1 C 1S 0.98950
|
||
|
2 2S -0.08330 0.18929
|
||
|
3 3S 0.02358 0.04030 0.01038
|
||
|
4 4S -0.02327 0.06946 0.01500 0.03159
|
||
|
5 5PX 0.00050 -0.00101 -0.00052 0.00646 0.05950
|
||
|
6 5PY -0.00512 0.01037 0.00201 0.01748 0.00065
|
||
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PX 0.00026 -0.00097 -0.00056 0.00745 0.07282
|
||
|
9 6PY -0.00299 0.01114 0.00224 0.02094 -0.00123
|
||
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PX -0.00132 0.00333 0.00061 0.00347 0.03212
|
||
|
12 7PY -0.00343 0.01008 0.00218 0.00722 -0.00523
|
||
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8D 0 -0.00001 0.00018 0.00002 0.00132 0.00310
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 8D+2 -0.00004 0.00040 0.00010 0.00123 -0.00241
|
||
|
18 8D-2 -0.00004 0.00013 0.00000 0.00074 0.00245
|
||
|
19 9D 0 0.00053 -0.00049 -0.00010 0.00115 0.00238
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 9D+2 -0.00008 0.00167 0.00040 0.00204 -0.00320
|
||
|
23 9D-2 0.00017 -0.00041 -0.00013 0.00080 0.00216
|
||
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 10F+1 -0.00039 0.00231 0.00051 0.00096 -0.00011
|
||
|
26 10F-1 -0.00063 0.00238 0.00052 0.00068 0.00017
|
||
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 10F+3 0.00020 -0.00103 -0.00024 -0.00026 -0.00014
|
||
|
30 10F-3 -0.00059 0.00239 0.00052 0.00067 -0.00002
|
||
|
31 2 O 1S 0.00212 -0.00334 -0.00064 0.00097 -0.00076
|
||
|
32 2S -0.00475 0.00841 0.00060 -0.00610 0.00207
|
||
|
33 3S -0.00067 0.00091 -0.00016 -0.00173 0.00069
|
||
|
34 4S 0.00709 -0.01832 -0.00487 -0.00779 -0.00166
|
||
|
35 5PX -0.00060 0.00197 0.00085 -0.00792 -0.00125
|
||
|
36 5PY -0.01643 0.04185 0.00945 -0.00128 0.00134
|
||
|
37 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 6PX -0.00070 0.00235 0.00103 -0.01012 -0.00162
|
||
|
39 6PY -0.02085 0.05309 0.01197 -0.00215 0.00218
|
||
|
40 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 7PX -0.00144 0.00482 0.00151 -0.00714 -0.01011
|
||
|
42 7PY -0.00896 0.02382 0.00564 -0.00709 -0.00320
|
||
|
43 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 8D 0 0.00035 -0.00088 -0.00019 0.00006 0.00006
|
||
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 8D+2 0.00066 -0.00183 -0.00040 -0.00042 -0.00017
|
||
|
48 8D-2 -0.00022 0.00058 0.00013 0.00012 0.00086
|
||
|
49 9D 0 0.00075 -0.00190 -0.00044 0.00053 0.00071
|
||
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 9D+2 0.00185 -0.00420 -0.00091 -0.00046 -0.00047
|
||
|
53 9D-2 -0.00080 0.00198 0.00045 0.00005 0.00219
|
||
|
54 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 10F+1 -0.00003 0.00004 0.00001 0.00009 -0.00006
|
||
|
56 10F-1 0.00045 -0.00079 -0.00017 0.00006 0.00001
|
||
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 10F+3 0.00000 0.00004 0.00001 -0.00008 -0.00046
|
||
|
60 10F-3 0.00036 -0.00055 -0.00011 0.00011 0.00009
|
||
|
61 3 H 1S -0.01487 0.03701 0.00814 0.01154 -0.04112
|
||
|
62 2S -0.01898 0.04487 0.01001 0.01064 -0.06782
|
||
|
63 3S -0.00408 0.00841 0.00198 -0.00048 -0.02762
|
||
|
64 4PX -0.00173 0.00356 0.00077 0.00122 -0.00330
|
||
|
65 4PY 0.00046 -0.00087 -0.00019 -0.00005 0.00142
|
||
|
66 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 5PX -0.00125 0.00214 0.00048 0.00027 -0.00444
|
||
|
68 5PY -0.00002 0.00007 -0.00001 0.00063 0.00136
|
||
|
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86 6D-1 0.00000 0.00000 0.00004 0.00000 -0.00001
|
||
|
87 6D+2 -0.00016 0.00002 0.00000 -0.00002 0.00000
|
||
|
88 6D-2 0.00009 -0.00010 0.00000 0.00001 0.00000
|
||
|
89 5 H 1S -0.00081 0.00009 -0.00069 -0.00007 0.00010
|
||
|
90 2S -0.00092 -0.00017 -0.00273 -0.00005 0.00043
|
||
|
91 3S -0.00014 -0.00053 -0.00175 0.00003 0.00028
|
||
|
92 4PX 0.00002 0.00003 0.00002 0.00000 0.00000
|
||
|
93 4PY 0.00001 -0.00004 -0.00001 0.00000 0.00000
|
||
|
94 4PZ 0.00009 -0.00002 0.00005 0.00001 -0.00001
|
||
|
95 5PX -0.00006 0.00002 0.00024 0.00000 -0.00004
|
||
|
96 5PY -0.00011 -0.00006 0.00014 -0.00001 -0.00002
|
||
|
97 5PZ 0.00004 0.00008 0.00036 0.00000 -0.00006
|
||
|
98 6D 0 -0.00002 -0.00001 -0.00003 0.00000 0.00000
|
||
|
99 6D+1 -0.00001 -0.00001 -0.00004 0.00000 0.00001
|
||
|
100 6D-1 0.00000 0.00002 0.00000 0.00000 0.00000
|
||
|
101 6D+2 -0.00001 -0.00001 -0.00001 0.00000 0.00000
|
||
|
102 6D-2 0.00001 0.00000 0.00001 0.00000 0.00000
|
||
|
103 6 H 1S -0.00081 0.00009 0.00069 -0.00007 -0.00010
|
||
|
104 2S -0.00092 -0.00017 0.00273 -0.00005 -0.00043
|
||
|
105 3S -0.00014 -0.00053 0.00175 0.00003 -0.00028
|
||
|
106 4PX 0.00002 0.00003 -0.00002 0.00000 0.00000
|
||
|
107 4PY 0.00001 -0.00004 0.00001 0.00000 0.00000
|
||
|
108 4PZ -0.00009 0.00002 0.00005 -0.00001 -0.00001
|
||
|
109 5PX -0.00006 0.00002 -0.00024 0.00000 0.00004
|
||
|
110 5PY -0.00011 -0.00006 -0.00014 -0.00001 0.00002
|
||
|
111 5PZ -0.00004 -0.00008 0.00036 0.00000 -0.00006
|
||
|
112 6D 0 -0.00002 -0.00001 0.00003 0.00000 0.00000
|
||
|
113 6D+1 0.00001 0.00001 -0.00004 0.00000 0.00001
|
||
|
114 6D-1 0.00000 -0.00002 0.00000 0.00000 0.00000
|
||
|
115 6D+2 -0.00001 -0.00001 0.00001 0.00000 0.00000
|
||
|
116 6D-2 0.00001 0.00000 -0.00001 0.00000 0.00000
|
||
|
86 87 88 89 90
|
||
|
86 6D-1 0.00000
|
||
|
87 6D+2 0.00000 0.00003
|
||
|
88 6D-2 0.00000 -0.00001 0.00002
|
||
|
89 5 H 1S 0.00009 -0.00002 0.00005 0.03752
|
||
|
90 2S 0.00009 -0.00006 0.00013 0.06095 0.10348
|
||
|
91 3S 0.00002 -0.00002 0.00014 0.02592 0.04657
|
||
|
92 4PX -0.00001 0.00000 0.00000 -0.00142 -0.00229
|
||
|
93 4PY -0.00001 0.00001 0.00000 -0.00139 -0.00226
|
||
|
94 4PZ -0.00001 0.00000 0.00000 -0.00264 -0.00421
|
||
|
95 5PX 0.00000 0.00001 0.00000 -0.00196 -0.00366
|
||
|
96 5PY 0.00000 0.00003 0.00000 -0.00137 -0.00260
|
||
|
97 5PZ 0.00000 0.00001 -0.00002 -0.00391 -0.00703
|
||
|
98 6D 0 0.00000 0.00000 0.00000 0.00045 0.00077
|
||
|
99 6D+1 0.00000 0.00000 0.00000 0.00061 0.00105
|
||
|
100 6D-1 0.00000 0.00000 0.00000 0.00055 0.00091
|
||
|
101 6D+2 0.00000 0.00000 0.00000 0.00006 0.00011
|
||
|
102 6D-2 0.00000 0.00000 0.00000 0.00025 0.00041
|
||
|
103 6 H 1S -0.00009 -0.00002 0.00005 -0.00424 -0.01361
|
||
|
104 2S -0.00009 -0.00006 0.00013 -0.01361 -0.03434
|
||
|
105 3S -0.00002 -0.00002 0.00014 -0.01008 -0.02133
|
||
|
106 4PX 0.00001 0.00000 0.00000 0.00058 0.00123
|
||
|
107 4PY 0.00001 0.00001 0.00000 0.00042 0.00085
|
||
|
108 4PZ -0.00001 0.00000 0.00000 0.00019 -0.00019
|
||
|
109 5PX 0.00000 0.00001 0.00000 0.00220 0.00431
|
||
|
110 5PY 0.00000 0.00003 0.00000 0.00113 0.00219
|
||
|
111 5PZ 0.00000 -0.00001 0.00002 -0.00030 -0.00140
|
||
|
112 6D 0 0.00000 0.00000 0.00000 0.00014 0.00013
|
||
|
113 6D+1 0.00000 0.00000 0.00000 0.00028 0.00059
|
||
|
114 6D-1 0.00000 0.00000 0.00000 0.00019 0.00038
|
||
|
115 6D+2 0.00000 0.00000 0.00000 -0.00009 -0.00018
|
||
|
116 6D-2 0.00000 0.00000 0.00000 -0.00016 -0.00027
|
||
|
91 92 93 94 95
|
||
|
91 3S 0.02282
|
||
|
92 4PX -0.00095 0.00007
|
||
|
93 4PY -0.00097 0.00005 0.00006
|
||
|
94 4PZ -0.00173 0.00009 0.00009 0.00019
|
||
|
95 5PX -0.00172 0.00011 0.00007 0.00011 0.00028
|
||
|
96 5PY -0.00126 0.00005 0.00007 0.00008 0.00013
|
||
|
97 5PZ -0.00341 0.00012 0.00014 0.00028 0.00021
|
||
|
98 6D 0 0.00036 -0.00001 -0.00001 -0.00003 -0.00001
|
||
|
99 6D+1 0.00048 -0.00003 -0.00002 -0.00004 -0.00005
|
||
|
100 6D-1 0.00041 -0.00002 -0.00002 -0.00004 -0.00003
|
||
|
101 6D+2 0.00005 -0.00001 0.00000 0.00000 -0.00001
|
||
|
102 6D-2 0.00018 -0.00001 -0.00001 -0.00002 -0.00002
|
||
|
103 6 H 1S -0.01008 0.00058 0.00042 -0.00019 0.00220
|
||
|
104 2S -0.02133 0.00123 0.00085 0.00019 0.00431
|
||
|
105 3S -0.01100 0.00073 0.00050 0.00040 0.00228
|
||
|
106 4PX 0.00073 -0.00003 -0.00004 -0.00002 -0.00008
|
||
|
107 4PY 0.00050 -0.00004 -0.00002 -0.00001 -0.00009
|
||
|
108 4PZ -0.00040 0.00002 0.00001 -0.00005 0.00013
|
||
|
109 5PX 0.00228 -0.00008 -0.00009 -0.00013 -0.00020
|
||
|
110 5PY 0.00115 -0.00007 -0.00003 -0.00007 -0.00015
|
||
|
111 5PZ -0.00092 0.00007 0.00003 -0.00003 0.00032
|
||
|
112 6D 0 0.00002 0.00000 0.00000 -0.00002 0.00003
|
||
|
113 6D+1 0.00034 -0.00001 -0.00002 -0.00001 -0.00005
|
||
|
114 6D-1 0.00021 -0.00002 -0.00001 -0.00001 -0.00004
|
||
|
115 6D+2 -0.00010 0.00000 0.00001 0.00001 0.00000
|
||
|
116 6D-2 -0.00014 0.00001 0.00001 0.00001 0.00002
|
||
|
96 97 98 99 100
|
||
|
96 5PY 0.00013
|
||
|
97 5PZ 0.00017 0.00057
|
||
|
98 6D 0 -0.00001 -0.00006 0.00001
|
||
|
99 6D+1 -0.00003 -0.00007 0.00001 0.00001
|
||
|
100 6D-1 -0.00003 -0.00006 0.00001 0.00001 0.00001
|
||
|
101 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
102 6D-2 -0.00001 -0.00002 0.00000 0.00000 0.00000
|
||
|
103 6 H 1S 0.00113 0.00030 0.00014 -0.00028 -0.00019
|
||
|
104 2S 0.00219 0.00140 0.00013 -0.00059 -0.00038
|
||
|
105 3S 0.00115 0.00092 0.00002 -0.00034 -0.00021
|
||
|
106 4PX -0.00007 -0.00007 0.00000 0.00001 0.00002
|
||
|
107 4PY -0.00003 -0.00003 0.00000 0.00002 0.00001
|
||
|
108 4PZ 0.00007 -0.00003 0.00002 -0.00001 -0.00001
|
||
|
109 5PX -0.00015 -0.00032 0.00003 0.00005 0.00004
|
||
|
110 5PY -0.00004 -0.00014 0.00001 0.00003 0.00001
|
||
|
111 5PZ 0.00014 0.00003 0.00002 -0.00003 -0.00001
|
||
|
112 6D 0 0.00001 -0.00002 0.00000 0.00000 0.00000
|
||
|
113 6D+1 -0.00003 -0.00003 0.00000 0.00001 0.00001
|
||
|
114 6D-1 -0.00001 -0.00001 0.00000 0.00001 0.00000
|
||
|
115 6D+2 0.00001 0.00001 0.00000 0.00000 0.00000
|
||
|
116 6D-2 0.00001 0.00001 0.00000 0.00000 0.00000
|
||
|
101 102 103 104 105
|
||
|
101 6D+2 0.00000
|
||
|
102 6D-2 0.00000 0.00000
|
||
|
103 6 H 1S -0.00009 -0.00016 0.03752
|
||
|
104 2S -0.00018 -0.00027 0.06095 0.10348
|
||
|
105 3S -0.00010 -0.00014 0.02592 0.04657 0.02282
|
||
|
106 4PX 0.00000 0.00001 -0.00142 -0.00229 -0.00095
|
||
|
107 4PY 0.00001 0.00001 -0.00139 -0.00226 -0.00097
|
||
|
108 4PZ -0.00001 -0.00001 0.00264 0.00421 0.00173
|
||
|
109 5PX 0.00000 0.00002 -0.00196 -0.00366 -0.00172
|
||
|
110 5PY 0.00001 0.00001 -0.00137 -0.00260 -0.00126
|
||
|
111 5PZ -0.00001 -0.00001 0.00391 0.00703 0.00341
|
||
|
112 6D 0 0.00000 0.00000 0.00045 0.00077 0.00036
|
||
|
113 6D+1 0.00000 0.00000 -0.00061 -0.00105 -0.00048
|
||
|
114 6D-1 0.00000 0.00000 -0.00055 -0.00091 -0.00041
|
||
|
115 6D+2 0.00000 0.00000 0.00006 0.00011 0.00005
|
||
|
116 6D-2 0.00000 0.00000 0.00025 0.00041 0.00018
|
||
|
106 107 108 109 110
|
||
|
106 4PX 0.00007
|
||
|
107 4PY 0.00005 0.00006
|
||
|
108 4PZ -0.00009 -0.00009 0.00019
|
||
|
109 5PX 0.00011 0.00007 -0.00011 0.00028
|
||
|
110 5PY 0.00005 0.00007 -0.00008 0.00013 0.00013
|
||
|
111 5PZ -0.00012 -0.00014 0.00028 -0.00021 -0.00017
|
||
|
112 6D 0 -0.00001 -0.00001 0.00003 -0.00001 -0.00001
|
||
|
113 6D+1 0.00003 0.00002 -0.00004 0.00005 0.00003
|
||
|
114 6D-1 0.00002 0.00002 -0.00004 0.00003 0.00003
|
||
|
115 6D+2 -0.00001 0.00000 0.00000 -0.00001 0.00000
|
||
|
116 6D-2 -0.00001 -0.00001 0.00002 -0.00002 -0.00001
|
||
|
111 112 113 114 115
|
||
|
111 5PZ 0.00057
|
||
|
112 6D 0 0.00006 0.00001
|
||
|
113 6D+1 -0.00007 -0.00001 0.00001
|
||
|
114 6D-1 -0.00006 -0.00001 0.00001 0.00001
|
||
|
115 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
116 6D-2 0.00002 0.00000 0.00000 0.00000 0.00000
|
||
|
116
|
||
|
116 6D-2 0.00000
|
||
|
Beta Density Matrix:
|
||
|
1 2 3 4 5
|
||
|
1 1 C 1S 0.98950
|
||
|
2 2S -0.08330 0.18929
|
||
|
3 3S 0.02358 0.04030 0.01038
|
||
|
4 4S -0.02327 0.06946 0.01500 0.03159
|
||
|
5 5PX 0.00050 -0.00101 -0.00052 0.00646 0.05950
|
||
|
6 5PY -0.00512 0.01037 0.00201 0.01748 0.00065
|
||
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PX 0.00026 -0.00097 -0.00056 0.00745 0.07282
|
||
|
9 6PY -0.00299 0.01114 0.00224 0.02094 -0.00123
|
||
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PX -0.00132 0.00333 0.00061 0.00347 0.03212
|
||
|
12 7PY -0.00343 0.01008 0.00218 0.00722 -0.00523
|
||
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8D 0 -0.00001 0.00018 0.00002 0.00132 0.00310
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 8D+2 -0.00004 0.00040 0.00010 0.00123 -0.00241
|
||
|
18 8D-2 -0.00004 0.00013 0.00000 0.00074 0.00245
|
||
|
19 9D 0 0.00053 -0.00049 -0.00010 0.00115 0.00238
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 9D+2 -0.00008 0.00167 0.00040 0.00204 -0.00320
|
||
|
23 9D-2 0.00017 -0.00041 -0.00013 0.00080 0.00216
|
||
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 10F+1 -0.00039 0.00231 0.00051 0.00096 -0.00011
|
||
|
26 10F-1 -0.00063 0.00238 0.00052 0.00068 0.00017
|
||
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 10F+3 0.00020 -0.00103 -0.00024 -0.00026 -0.00014
|
||
|
30 10F-3 -0.00059 0.00239 0.00052 0.00067 -0.00002
|
||
|
31 2 O 1S 0.00212 -0.00334 -0.00064 0.00097 -0.00076
|
||
|
32 2S -0.00475 0.00841 0.00060 -0.00610 0.00207
|
||
|
33 3S -0.00067 0.00091 -0.00016 -0.00173 0.00069
|
||
|
34 4S 0.00709 -0.01832 -0.00487 -0.00779 -0.00166
|
||
|
35 5PX -0.00060 0.00197 0.00085 -0.00792 -0.00125
|
||
|
36 5PY -0.01643 0.04185 0.00945 -0.00128 0.00134
|
||
|
37 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 6PX -0.00070 0.00235 0.00103 -0.01012 -0.00162
|
||
|
39 6PY -0.02085 0.05309 0.01197 -0.00215 0.00218
|
||
|
40 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 7PX -0.00144 0.00482 0.00151 -0.00714 -0.01011
|
||
|
42 7PY -0.00896 0.02382 0.00564 -0.00709 -0.00320
|
||
|
43 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 8D 0 0.00035 -0.00088 -0.00019 0.00006 0.00006
|
||
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 8D+2 0.00066 -0.00183 -0.00040 -0.00042 -0.00017
|
||
|
48 8D-2 -0.00022 0.00058 0.00013 0.00012 0.00086
|
||
|
49 9D 0 0.00075 -0.00190 -0.00044 0.00053 0.00071
|
||
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 9D+2 0.00185 -0.00420 -0.00091 -0.00046 -0.00047
|
||
|
53 9D-2 -0.00080 0.00198 0.00045 0.00005 0.00219
|
||
|
54 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 10F+1 -0.00003 0.00004 0.00001 0.00009 -0.00006
|
||
|
56 10F-1 0.00045 -0.00079 -0.00017 0.00006 0.00001
|
||
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 10F+3 0.00000 0.00004 0.00001 -0.00008 -0.00046
|
||
|
60 10F-3 0.00036 -0.00055 -0.00011 0.00011 0.00009
|
||
|
61 3 H 1S -0.01487 0.03701 0.00814 0.01154 -0.04112
|
||
|
62 2S -0.01898 0.04487 0.01001 0.01064 -0.06782
|
||
|
63 3S -0.00408 0.00841 0.00198 -0.00048 -0.02762
|
||
|
64 4PX -0.00173 0.00356 0.00077 0.00122 -0.00330
|
||
|
65 4PY 0.00046 -0.00087 -0.00019 -0.00005 0.00142
|
||
|
66 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 5PX -0.00125 0.00214 0.00048 0.00027 -0.00444
|
||
|
68 5PY -0.00002 0.00007 -0.00001 0.00063 0.00136
|
||
|
69 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 6D 0 0.00021 -0.00030 -0.00006 -0.00007 0.00052
|
||
|
71 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 6D+2 -0.00038 0.00052 0.00011 0.00017 -0.00066
|
||
|
74 6D-2 0.00022 -0.00031 -0.00007 0.00003 0.00064
|
||
|
75 4 H 1S 0.00220 -0.00604 -0.00132 -0.00539 -0.00302
|
||
|
76 2S 0.00254 -0.00720 -0.00143 -0.00647 -0.00299
|
||
|
77 3S 0.00103 -0.00260 -0.00050 -0.00116 -0.00733
|
||
|
78 4PX -0.00031 0.00091 0.00021 0.00058 0.00014
|
||
|
79 4PY -0.00044 0.00098 0.00022 -0.00025 0.00025
|
||
|
80 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 5PX -0.00037 0.00090 0.00021 0.00011 -0.00155
|
||
|
82 5PY -0.00087 0.00210 0.00048 -0.00029 0.00144
|
||
|
83 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 6D 0 -0.00010 0.00006 0.00001 0.00002 -0.00008
|
||
|
85 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
86 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
87 6D+2 0.00022 -0.00060 -0.00013 -0.00015 -0.00013
|
||
|
88 6D-2 0.00008 -0.00026 -0.00006 0.00010 -0.00007
|
||
|
89 5 H 1S -0.01464 0.03643 0.00766 0.01967 0.01916
|
||
|
90 2S -0.01867 0.04384 0.00909 0.02592 0.03159
|
||
|
91 3S -0.00291 0.00508 0.00089 0.00643 0.01483
|
||
|
92 4PX 0.00075 -0.00153 -0.00032 -0.00076 0.00018
|
||
|
93 4PY 0.00059 -0.00115 -0.00024 -0.00049 -0.00089
|
||
|
94 4PZ 0.00143 -0.00295 -0.00061 -0.00163 -0.00168
|
||
|
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112 6D 0 -0.00002 -0.00001 0.00003 0.00000 0.00000
|
||
|
113 6D+1 0.00001 0.00001 -0.00004 0.00000 0.00001
|
||
|
114 6D-1 0.00000 -0.00002 0.00000 0.00000 0.00000
|
||
|
115 6D+2 -0.00001 -0.00001 0.00001 0.00000 0.00000
|
||
|
116 6D-2 0.00001 0.00000 -0.00001 0.00000 0.00000
|
||
|
86 87 88 89 90
|
||
|
86 6D-1 0.00000
|
||
|
87 6D+2 0.00000 0.00003
|
||
|
88 6D-2 0.00000 -0.00001 0.00002
|
||
|
89 5 H 1S 0.00009 -0.00002 0.00005 0.03752
|
||
|
90 2S 0.00009 -0.00006 0.00013 0.06095 0.10348
|
||
|
91 3S 0.00002 -0.00002 0.00014 0.02592 0.04657
|
||
|
92 4PX -0.00001 0.00000 0.00000 -0.00142 -0.00229
|
||
|
93 4PY -0.00001 0.00001 0.00000 -0.00139 -0.00226
|
||
|
94 4PZ -0.00001 0.00000 0.00000 -0.00264 -0.00421
|
||
|
95 5PX 0.00000 0.00001 0.00000 -0.00196 -0.00366
|
||
|
96 5PY 0.00000 0.00003 0.00000 -0.00137 -0.00260
|
||
|
97 5PZ 0.00000 0.00001 -0.00002 -0.00391 -0.00703
|
||
|
98 6D 0 0.00000 0.00000 0.00000 0.00045 0.00077
|
||
|
99 6D+1 0.00000 0.00000 0.00000 0.00061 0.00105
|
||
|
100 6D-1 0.00000 0.00000 0.00000 0.00055 0.00091
|
||
|
101 6D+2 0.00000 0.00000 0.00000 0.00006 0.00011
|
||
|
102 6D-2 0.00000 0.00000 0.00000 0.00025 0.00041
|
||
|
103 6 H 1S -0.00009 -0.00002 0.00005 -0.00424 -0.01361
|
||
|
104 2S -0.00009 -0.00006 0.00013 -0.01361 -0.03434
|
||
|
105 3S -0.00002 -0.00002 0.00014 -0.01008 -0.02133
|
||
|
106 4PX 0.00001 0.00000 0.00000 0.00058 0.00123
|
||
|
107 4PY 0.00001 0.00001 0.00000 0.00042 0.00085
|
||
|
108 4PZ -0.00001 0.00000 0.00000 0.00019 -0.00019
|
||
|
109 5PX 0.00000 0.00001 0.00000 0.00220 0.00431
|
||
|
110 5PY 0.00000 0.00003 0.00000 0.00113 0.00219
|
||
|
111 5PZ 0.00000 -0.00001 0.00002 -0.00030 -0.00140
|
||
|
112 6D 0 0.00000 0.00000 0.00000 0.00014 0.00013
|
||
|
113 6D+1 0.00000 0.00000 0.00000 0.00028 0.00059
|
||
|
114 6D-1 0.00000 0.00000 0.00000 0.00019 0.00038
|
||
|
115 6D+2 0.00000 0.00000 0.00000 -0.00009 -0.00018
|
||
|
116 6D-2 0.00000 0.00000 0.00000 -0.00016 -0.00027
|
||
|
91 92 93 94 95
|
||
|
91 3S 0.02282
|
||
|
92 4PX -0.00095 0.00007
|
||
|
93 4PY -0.00097 0.00005 0.00006
|
||
|
94 4PZ -0.00173 0.00009 0.00009 0.00019
|
||
|
95 5PX -0.00172 0.00011 0.00007 0.00011 0.00028
|
||
|
96 5PY -0.00126 0.00005 0.00007 0.00008 0.00013
|
||
|
97 5PZ -0.00341 0.00012 0.00014 0.00028 0.00021
|
||
|
98 6D 0 0.00036 -0.00001 -0.00001 -0.00003 -0.00001
|
||
|
99 6D+1 0.00048 -0.00003 -0.00002 -0.00004 -0.00005
|
||
|
100 6D-1 0.00041 -0.00002 -0.00002 -0.00004 -0.00003
|
||
|
101 6D+2 0.00005 -0.00001 0.00000 0.00000 -0.00001
|
||
|
102 6D-2 0.00018 -0.00001 -0.00001 -0.00002 -0.00002
|
||
|
103 6 H 1S -0.01008 0.00058 0.00042 -0.00019 0.00220
|
||
|
104 2S -0.02133 0.00123 0.00085 0.00019 0.00431
|
||
|
105 3S -0.01100 0.00073 0.00050 0.00040 0.00228
|
||
|
106 4PX 0.00073 -0.00003 -0.00004 -0.00002 -0.00008
|
||
|
107 4PY 0.00050 -0.00004 -0.00002 -0.00001 -0.00009
|
||
|
108 4PZ -0.00040 0.00002 0.00001 -0.00005 0.00013
|
||
|
109 5PX 0.00228 -0.00008 -0.00009 -0.00013 -0.00020
|
||
|
110 5PY 0.00115 -0.00007 -0.00003 -0.00007 -0.00015
|
||
|
111 5PZ -0.00092 0.00007 0.00003 -0.00003 0.00032
|
||
|
112 6D 0 0.00002 0.00000 0.00000 -0.00002 0.00003
|
||
|
113 6D+1 0.00034 -0.00001 -0.00002 -0.00001 -0.00005
|
||
|
114 6D-1 0.00021 -0.00002 -0.00001 -0.00001 -0.00004
|
||
|
115 6D+2 -0.00010 0.00000 0.00001 0.00001 0.00000
|
||
|
116 6D-2 -0.00014 0.00001 0.00001 0.00001 0.00002
|
||
|
96 97 98 99 100
|
||
|
96 5PY 0.00013
|
||
|
97 5PZ 0.00017 0.00057
|
||
|
98 6D 0 -0.00001 -0.00006 0.00001
|
||
|
99 6D+1 -0.00003 -0.00007 0.00001 0.00001
|
||
|
100 6D-1 -0.00003 -0.00006 0.00001 0.00001 0.00001
|
||
|
101 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
102 6D-2 -0.00001 -0.00002 0.00000 0.00000 0.00000
|
||
|
103 6 H 1S 0.00113 0.00030 0.00014 -0.00028 -0.00019
|
||
|
104 2S 0.00219 0.00140 0.00013 -0.00059 -0.00038
|
||
|
105 3S 0.00115 0.00092 0.00002 -0.00034 -0.00021
|
||
|
106 4PX -0.00007 -0.00007 0.00000 0.00001 0.00002
|
||
|
107 4PY -0.00003 -0.00003 0.00000 0.00002 0.00001
|
||
|
108 4PZ 0.00007 -0.00003 0.00002 -0.00001 -0.00001
|
||
|
109 5PX -0.00015 -0.00032 0.00003 0.00005 0.00004
|
||
|
110 5PY -0.00004 -0.00014 0.00001 0.00003 0.00001
|
||
|
111 5PZ 0.00014 0.00003 0.00002 -0.00003 -0.00001
|
||
|
112 6D 0 0.00001 -0.00002 0.00000 0.00000 0.00000
|
||
|
113 6D+1 -0.00003 -0.00003 0.00000 0.00001 0.00001
|
||
|
114 6D-1 -0.00001 -0.00001 0.00000 0.00001 0.00000
|
||
|
115 6D+2 0.00001 0.00001 0.00000 0.00000 0.00000
|
||
|
116 6D-2 0.00001 0.00001 0.00000 0.00000 0.00000
|
||
|
101 102 103 104 105
|
||
|
101 6D+2 0.00000
|
||
|
102 6D-2 0.00000 0.00000
|
||
|
103 6 H 1S -0.00009 -0.00016 0.03752
|
||
|
104 2S -0.00018 -0.00027 0.06095 0.10348
|
||
|
105 3S -0.00010 -0.00014 0.02592 0.04657 0.02282
|
||
|
106 4PX 0.00000 0.00001 -0.00142 -0.00229 -0.00095
|
||
|
107 4PY 0.00001 0.00001 -0.00139 -0.00226 -0.00097
|
||
|
108 4PZ -0.00001 -0.00001 0.00264 0.00421 0.00173
|
||
|
109 5PX 0.00000 0.00002 -0.00196 -0.00366 -0.00172
|
||
|
110 5PY 0.00001 0.00001 -0.00137 -0.00260 -0.00126
|
||
|
111 5PZ -0.00001 -0.00001 0.00391 0.00703 0.00341
|
||
|
112 6D 0 0.00000 0.00000 0.00045 0.00077 0.00036
|
||
|
113 6D+1 0.00000 0.00000 -0.00061 -0.00105 -0.00048
|
||
|
114 6D-1 0.00000 0.00000 -0.00055 -0.00091 -0.00041
|
||
|
115 6D+2 0.00000 0.00000 0.00006 0.00011 0.00005
|
||
|
116 6D-2 0.00000 0.00000 0.00025 0.00041 0.00018
|
||
|
106 107 108 109 110
|
||
|
106 4PX 0.00007
|
||
|
107 4PY 0.00005 0.00006
|
||
|
108 4PZ -0.00009 -0.00009 0.00019
|
||
|
109 5PX 0.00011 0.00007 -0.00011 0.00028
|
||
|
110 5PY 0.00005 0.00007 -0.00008 0.00013 0.00013
|
||
|
111 5PZ -0.00012 -0.00014 0.00028 -0.00021 -0.00017
|
||
|
112 6D 0 -0.00001 -0.00001 0.00003 -0.00001 -0.00001
|
||
|
113 6D+1 0.00003 0.00002 -0.00004 0.00005 0.00003
|
||
|
114 6D-1 0.00002 0.00002 -0.00004 0.00003 0.00003
|
||
|
115 6D+2 -0.00001 0.00000 0.00000 -0.00001 0.00000
|
||
|
116 6D-2 -0.00001 -0.00001 0.00002 -0.00002 -0.00001
|
||
|
111 112 113 114 115
|
||
|
111 5PZ 0.00057
|
||
|
112 6D 0 0.00006 0.00001
|
||
|
113 6D+1 -0.00007 -0.00001 0.00001
|
||
|
114 6D-1 -0.00006 -0.00001 0.00001 0.00001
|
||
|
115 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
116 6D-2 0.00002 0.00000 0.00000 0.00000 0.00000
|
||
|
116
|
||
|
116 6D-2 0.00000
|
||
|
Full Mulliken population analysis:
|
||
|
1 2 3 4 5
|
||
|
1 1 C 1S 1.97900
|
||
|
2 2S -0.01722 0.37857
|
||
|
3 3S 0.02438 0.06166 0.02076
|
||
|
4 4S -0.00687 0.11599 0.01607 0.06318
|
||
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.11901
|
||
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.08907
|
||
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.01425
|
||
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 2 O 1S 0.00000 -0.00012 0.00000 0.00007 0.00000
|
||
|
32 2S -0.00006 0.00314 0.00008 -0.00360 0.00000
|
||
|
33 3S 0.00000 0.00015 0.00000 -0.00053 0.00000
|
||
|
34 4S 0.00063 -0.01302 -0.00185 -0.00799 0.00000
|
||
|
35 5PX 0.00000 0.00000 0.00000 0.00000 -0.00001
|
||
|
36 5PY 0.00000 0.00520 0.00030 -0.00012 0.00000
|
||
|
37 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 6PX 0.00000 0.00000 0.00000 0.00000 -0.00010
|
||
|
39 6PY -0.00086 0.02766 0.00343 -0.00083 0.00000
|
||
|
40 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 7PX 0.00000 0.00000 0.00000 0.00000 -0.00210
|
||
|
42 7PY -0.00207 0.02704 0.00456 -0.00706 0.00000
|
||
|
43 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 8D 0 0.00000 0.00004 0.00000 0.00000 0.00000
|
||
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 8D+2 0.00000 0.00014 0.00002 0.00001 0.00000
|
||
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
49 9D 0 -0.00005 0.00047 0.00010 -0.00005 0.00000
|
||
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 9D+2 -0.00019 0.00178 0.00038 0.00007 0.00000
|
||
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00047
|
||
|
54 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 10F-1 0.00000 0.00005 0.00001 0.00000 0.00000
|
||
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00004
|
||
|
60 10F-3 0.00000 0.00005 0.00001 0.00000 0.00000
|
||
|
61 3 H 1S -0.00027 0.01736 0.00164 0.00603 0.01080
|
||
|
62 2S -0.00288 0.04386 0.00596 0.01228 0.02748
|
||
|
63 3S -0.00067 0.00921 0.00125 -0.00075 0.00436
|
||
|
64 4PX -0.00008 0.00150 0.00026 0.00024 0.00146
|
||
|
65 4PY -0.00001 0.00011 0.00002 0.00000 0.00024
|
||
|
66 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 5PX -0.00038 0.00224 0.00046 0.00018 0.00204
|
||
|
68 5PY 0.00000 -0.00002 0.00000 -0.00013 0.00033
|
||
|
69 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 6D 0 -0.00002 0.00005 0.00002 0.00000 0.00015
|
||
|
71 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 6D+2 -0.00005 0.00012 0.00004 0.00001 0.00024
|
||
|
74 6D-2 -0.00002 0.00005 0.00002 0.00000 0.00024
|
||
|
75 4 H 1S 0.00000 -0.00022 0.00000 -0.00097 0.00000
|
||
|
76 2S 0.00002 -0.00151 -0.00009 -0.00321 -0.00010
|
||
|
77 3S 0.00007 -0.00138 -0.00014 -0.00107 -0.00042
|
||
|
78 4PX 0.00000 -0.00002 0.00000 -0.00003 0.00000
|
||
|
79 4PY 0.00000 0.00005 0.00000 -0.00003 0.00000
|
||
|
80 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 5PX 0.00000 -0.00016 -0.00001 -0.00003 0.00003
|
||
|
82 5PY -0.00002 0.00069 0.00006 -0.00013 0.00011
|
||
|
83 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
86 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
87 6D+2 0.00000 0.00003 0.00000 0.00001 0.00000
|
||
|
88 6D-2 0.00000 0.00002 0.00000 -0.00001 0.00000
|
||
|
89 5 H 1S -0.00026 0.01684 0.00150 0.01021 0.00225
|
||
|
90 2S -0.00279 0.04247 0.00534 0.02975 0.00584
|
||
|
91 3S -0.00047 0.00555 0.00056 0.00995 0.00108
|
||
|
92 4PX -0.00001 0.00029 0.00005 0.00007 0.00000
|
||
|
93 4PY -0.00001 0.00019 0.00003 0.00004 0.00009
|
||
|
94 4PZ -0.00005 0.00105 0.00017 0.00027 0.00035
|
||
|
95 5PX -0.00010 0.00065 0.00013 0.00012 0.00022
|
||
|
96 5PY -0.00005 0.00032 0.00006 0.00002 0.00011
|
||
|
97 5PZ -0.00026 0.00142 0.00024 0.00085 0.00101
|
||
|
98 6D 0 -0.00002 0.00004 0.00001 0.00001 0.00016
|
||
|
99 6D+1 -0.00003 0.00007 0.00002 0.00001 0.00000
|
||
|
100 6D-1 -0.00003 0.00005 0.00002 0.00001 0.00010
|
||
|
101 6D+2 0.00000 0.00000 0.00000 0.00000 0.00002
|
||
|
102 6D-2 -0.00001 0.00001 0.00001 0.00000 0.00000
|
||
|
103 6 H 1S -0.00026 0.01684 0.00150 0.01021 0.00225
|
||
|
104 2S -0.00279 0.04247 0.00534 0.02975 0.00584
|
||
|
105 3S -0.00047 0.00555 0.00056 0.00995 0.00108
|
||
|
106 4PX -0.00001 0.00029 0.00005 0.00007 0.00000
|
||
|
107 4PY -0.00001 0.00019 0.00003 0.00004 0.00009
|
||
|
108 4PZ -0.00005 0.00105 0.00017 0.00027 0.00035
|
||
|
109 5PX -0.00010 0.00065 0.00013 0.00012 0.00022
|
||
|
110 5PY -0.00005 0.00032 0.00006 0.00002 0.00011
|
||
|
111 5PZ -0.00026 0.00142 0.00024 0.00085 0.00101
|
||
|
112 6D 0 -0.00002 0.00004 0.00001 0.00001 0.00016
|
||
|
113 6D+1 -0.00003 0.00007 0.00002 0.00001 0.00000
|
||
|
114 6D-1 -0.00003 0.00005 0.00002 0.00001 0.00010
|
||
|
115 6D+2 0.00000 0.00000 0.00000 0.00000 0.00002
|
||
|
116 6D-2 -0.00001 0.00001 0.00001 0.00000 0.00000
|
||
|
6 7 8 9 10
|
||
|
6 5PY 0.08227
|
||
|
7 5PZ 0.00000 0.11594
|
||
|
8 6PX 0.00000 0.00000 0.17868
|
||
|
9 6PY 0.06316 0.00000 0.00000 0.12996
|
||
|
10 6PZ 0.00000 0.08497 0.00000 0.00000 0.16790
|
||
|
11 7PX 0.00000 0.00000 0.05344 0.00000 0.00000
|
||
|
12 7PY 0.00650 0.00000 0.00000 0.02516 0.00000
|
||
|
13 7PZ 0.00000 0.01134 0.00000 0.00000 0.04208
|
||
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
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114 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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|
115 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
116 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 72 73 74 75
|
||
|
71 6D+1 0.00001
|
||
|
72 6D-1 0.00000 0.00000
|
||
|
73 6D+2 0.00000 0.00000 0.00002
|
||
|
74 6D-2 0.00000 0.00000 0.00000 0.00002
|
||
|
75 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.07118
|
||
|
76 2S 0.00000 0.00000 0.00000 0.00000 0.07394
|
||
|
77 3S 0.00000 0.00000 0.00000 0.00000 0.00915
|
||
|
78 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
86 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
87 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 5 H 1S 0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
90 2S 0.00006 0.00000 -0.00002 0.00000 -0.00004
|
||
|
91 3S 0.00001 0.00000 -0.00001 0.00000 -0.00043
|
||
|
92 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
93 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
94 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
95 5PX 0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
96 5PY 0.00000 0.00000 0.00000 0.00000 -0.00001
|
||
|
97 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00001
|
||
|
98 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
99 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
100 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
101 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
102 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
103 6 H 1S 0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
104 2S 0.00006 0.00000 -0.00002 0.00000 -0.00004
|
||
|
105 3S 0.00001 0.00000 -0.00001 0.00000 -0.00043
|
||
|
106 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
107 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
108 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
109 5PX 0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
110 5PY 0.00000 0.00000 0.00000 0.00000 -0.00001
|
||
|
111 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00001
|
||
|
112 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
113 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
114 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
115 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
116 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 77 78 79 80
|
||
|
76 2S 0.16272
|
||
|
77 3S 0.03063 0.01163
|
||
|
78 4PX 0.00000 0.00000 0.00082
|
||
|
79 4PY 0.00000 0.00000 0.00000 0.00023
|
||
|
80 4PZ 0.00000 0.00000 0.00000 0.00000 0.00021
|
||
|
81 5PX 0.00000 0.00000 0.00076 0.00000 0.00000
|
||
|
82 5PY 0.00000 0.00000 0.00000 0.00030 0.00000
|
||
|
83 5PZ 0.00000 0.00000 0.00000 0.00000 0.00040
|
||
|
84 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
86 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
87 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 5 H 1S -0.00001 -0.00017 0.00000 0.00000 0.00000
|
||
|
90 2S -0.00046 -0.00116 0.00000 0.00000 0.00000
|
||
|
91 3S -0.00208 -0.00179 0.00000 -0.00002 -0.00002
|
||
|
92 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
93 4PY 0.00000 -0.00001 0.00000 0.00000 0.00000
|
||
|
94 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
95 5PX 0.00000 -0.00001 0.00000 0.00000 0.00000
|
||
|
96 5PY -0.00012 -0.00011 0.00000 0.00000 0.00000
|
||
|
97 5PZ -0.00006 -0.00006 0.00000 0.00000 0.00000
|
||
|
98 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
99 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
100 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
101 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
102 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
103 6 H 1S -0.00001 -0.00017 0.00000 0.00000 0.00000
|
||
|
104 2S -0.00046 -0.00116 0.00000 0.00000 0.00000
|
||
|
105 3S -0.00208 -0.00179 0.00000 -0.00002 -0.00002
|
||
|
106 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
107 4PY 0.00000 -0.00001 0.00000 0.00000 0.00000
|
||
|
108 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
109 5PX 0.00000 -0.00001 0.00000 0.00000 0.00000
|
||
|
110 5PY -0.00012 -0.00011 0.00000 0.00000 0.00000
|
||
|
111 5PZ -0.00006 -0.00006 0.00000 0.00000 0.00000
|
||
|
112 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
113 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
114 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
115 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
116 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 82 83 84 85
|
||
|
81 5PX 0.00217
|
||
|
82 5PY 0.00000 0.00114
|
||
|
83 5PZ 0.00000 0.00000 0.00198
|
||
|
84 6D 0 0.00000 0.00000 0.00000 0.00003
|
||
|
85 6D+1 0.00000 0.00000 0.00000 0.00000 0.00006
|
||
|
86 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
87 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 2S 0.00003 -0.00002 -0.00016 0.00000 0.00000
|
||
|
91 3S 0.00001 -0.00017 -0.00023 0.00000 0.00000
|
||
|
92 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
93 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
94 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
95 5PX 0.00000 0.00000 0.00001 0.00000 0.00000
|
||
|
96 5PY -0.00001 0.00001 -0.00002 0.00000 0.00000
|
||
|
97 5PZ 0.00000 -0.00001 0.00000 0.00000 0.00000
|
||
|
98 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
99 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
100 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
101 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
102 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
103 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
104 2S 0.00003 -0.00002 -0.00016 0.00000 0.00000
|
||
|
105 3S 0.00001 -0.00017 -0.00023 0.00000 0.00000
|
||
|
106 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
107 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
108 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
109 5PX 0.00000 0.00000 0.00001 0.00000 0.00000
|
||
|
110 5PY -0.00001 0.00001 -0.00002 0.00000 0.00000
|
||
|
111 5PZ 0.00000 -0.00001 0.00000 0.00000 0.00000
|
||
|
112 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
113 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
114 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
115 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
116 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
86 87 88 89 90
|
||
|
86 6D-1 0.00001
|
||
|
87 6D+2 0.00000 0.00006
|
||
|
88 6D-2 0.00000 0.00000 0.00004
|
||
|
89 5 H 1S 0.00000 0.00000 0.00000 0.07504
|
||
|
90 2S 0.00000 0.00000 0.00000 0.08610 0.20695
|
||
|
91 3S 0.00000 0.00000 0.00000 0.01937 0.07347
|
||
|
92 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
93 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
94 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
95 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
96 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
97 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
98 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
99 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
100 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
101 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
102 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
103 6 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00103
|
||
|
104 2S 0.00000 0.00000 0.00000 -0.00103 -0.01079
|
||
|
105 3S 0.00000 0.00000 0.00000 -0.00256 -0.01386
|
||
|
106 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
107 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
108 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00002
|
||
|
109 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
110 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
111 5PZ 0.00000 0.00000 0.00000 -0.00005 -0.00071
|
||
|
112 6D 0 0.00000 0.00000 0.00000 0.00000 0.00002
|
||
|
113 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
114 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
115 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
116 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
91 92 93 94 95
|
||
|
91 3S 0.04564
|
||
|
92 4PX 0.00000 0.00014
|
||
|
93 4PY 0.00000 0.00000 0.00012
|
||
|
94 4PZ 0.00000 0.00000 0.00000 0.00039
|
||
|
95 5PX 0.00000 0.00014 0.00000 0.00000 0.00056
|
||
|
96 5PY 0.00000 0.00000 0.00008 0.00000 0.00000
|
||
|
97 5PZ 0.00000 0.00000 0.00000 0.00034 0.00000
|
||
|
98 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
99 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
100 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
101 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
102 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
103 6 H 1S -0.00256 0.00000 0.00000 0.00000 0.00000
|
||
|
104 2S -0.01386 0.00000 0.00000 -0.00002 0.00000
|
||
|
105 3S -0.01227 0.00000 0.00000 -0.00005 0.00000
|
||
|
106 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
107 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
108 4PZ -0.00005 0.00000 0.00000 0.00000 0.00000
|
||
|
109 5PX 0.00000 0.00000 0.00000 0.00000 -0.00004
|
||
|
110 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
111 5PZ -0.00047 0.00000 0.00000 0.00001 0.00000
|
||
|
112 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
113 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
114 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
115 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
116 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
96 97 98 99 100
|
||
|
96 5PY 0.00026
|
||
|
97 5PZ 0.00000 0.00113
|
||
|
98 6D 0 0.00000 0.00000 0.00002
|
||
|
99 6D+1 0.00000 0.00000 0.00000 0.00002
|
||
|
100 6D-1 0.00000 0.00000 0.00000 0.00000 0.00002
|
||
|
101 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
102 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
103 6 H 1S 0.00000 -0.00005 0.00000 0.00000 0.00000
|
||
|
104 2S 0.00000 -0.00071 0.00002 0.00000 0.00000
|
||
|
105 3S 0.00000 -0.00047 0.00000 0.00000 0.00000
|
||
|
106 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
107 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
108 4PZ 0.00000 0.00001 0.00000 0.00000 0.00000
|
||
|
109 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
110 5PY -0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
111 5PZ 0.00000 -0.00003 0.00000 0.00000 0.00000
|
||
|
112 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
113 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
114 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
115 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
116 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
101 102 103 104 105
|
||
|
101 6D+2 0.00000
|
||
|
102 6D-2 0.00000 0.00001
|
||
|
103 6 H 1S 0.00000 0.00000 0.07504
|
||
|
104 2S 0.00000 0.00000 0.08610 0.20695
|
||
|
105 3S 0.00000 0.00000 0.01937 0.07347 0.04564
|
||
|
106 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
107 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
108 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
109 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
110 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
111 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
112 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
113 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
114 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
115 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
116 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
106 107 108 109 110
|
||
|
106 4PX 0.00014
|
||
|
107 4PY 0.00000 0.00012
|
||
|
108 4PZ 0.00000 0.00000 0.00039
|
||
|
109 5PX 0.00014 0.00000 0.00000 0.00056
|
||
|
110 5PY 0.00000 0.00008 0.00000 0.00000 0.00026
|
||
|
111 5PZ 0.00000 0.00000 0.00034 0.00000 0.00000
|
||
|
112 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
113 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
114 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
115 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
116 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
111 112 113 114 115
|
||
|
111 5PZ 0.00113
|
||
|
112 6D 0 0.00000 0.00002
|
||
|
113 6D+1 0.00000 0.00000 0.00002
|
||
|
114 6D-1 0.00000 0.00000 0.00000 0.00002
|
||
|
115 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
116 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
116
|
||
|
116 6D-2 0.00001
|
||
|
Gross orbital populations:
|
||
|
Total Alpha Beta Spin
|
||
|
1 1 C 1S 1.96421 0.98210 0.98210 0.00000
|
||
|
2 2S 0.80145 0.40073 0.40073 0.00000
|
||
|
3 3S 0.15567 0.07784 0.07784 0.00000
|
||
|
4 4S 0.28338 0.14169 0.14169 0.00000
|
||
|
5 5PX 0.29005 0.14503 0.14503 0.00000
|
||
|
6 5PY 0.21365 0.10682 0.10682 0.00000
|
||
|
7 5PZ 0.28315 0.14158 0.14158 0.00000
|
||
|
8 6PX 0.53864 0.26932 0.26932 0.00000
|
||
|
9 6PY 0.40278 0.20139 0.20139 0.00000
|
||
|
10 6PZ 0.52163 0.26082 0.26082 0.00000
|
||
|
11 7PX 0.20396 0.10198 0.10198 0.00000
|
||
|
12 7PY 0.06793 0.03396 0.03396 0.00000
|
||
|
13 7PZ 0.17012 0.08506 0.08506 0.00000
|
||
|
14 8D 0 0.00522 0.00261 0.00261 0.00000
|
||
|
15 8D+1 0.00335 0.00167 0.00167 0.00000
|
||
|
16 8D-1 0.00711 0.00356 0.00356 0.00000
|
||
|
17 8D+2 0.00876 0.00438 0.00438 0.00000
|
||
|
18 8D-2 0.00442 0.00221 0.00221 0.00000
|
||
|
19 9D 0 0.00896 0.00448 0.00448 0.00000
|
||
|
20 9D+1 0.00619 0.00310 0.00310 0.00000
|
||
|
21 9D-1 0.01836 0.00918 0.00918 0.00000
|
||
|
22 9D+2 0.01989 0.00994 0.00994 0.00000
|
||
|
23 9D-2 0.01883 0.00941 0.00941 0.00000
|
||
|
24 10F 0 0.00117 0.00059 0.00059 0.00000
|
||
|
25 10F+1 0.00114 0.00057 0.00057 0.00000
|
||
|
26 10F-1 0.00149 0.00075 0.00075 0.00000
|
||
|
27 10F+2 0.00192 0.00096 0.00096 0.00000
|
||
|
28 10F-2 -0.00007 -0.00003 -0.00003 0.00000
|
||
|
29 10F+3 0.00186 0.00093 0.00093 0.00000
|
||
|
30 10F-3 0.00204 0.00102 0.00102 0.00000
|
||
|
31 2 O 1S 1.96236 0.98118 0.98118 0.00000
|
||
|
32 2S 0.98871 0.49435 0.49435 0.00000
|
||
|
33 3S 0.22881 0.11440 0.11440 0.00000
|
||
|
34 4S 0.57175 0.28588 0.28588 0.00000
|
||
|
35 5PX 0.39159 0.19579 0.19579 0.00000
|
||
|
36 5PY 0.35150 0.17575 0.17575 0.00000
|
||
|
37 5PZ 0.51226 0.25613 0.25613 0.00000
|
||
|
38 6PX 0.67962 0.33981 0.33981 0.00000
|
||
|
39 6PY 0.65205 0.32603 0.32603 0.00000
|
||
|
40 6PZ 0.84747 0.42374 0.42374 0.00000
|
||
|
41 7PX 0.32897 0.16448 0.16448 0.00000
|
||
|
42 7PY 0.32199 0.16100 0.16100 0.00000
|
||
|
43 7PZ 0.53870 0.26935 0.26935 0.00000
|
||
|
44 8D 0 0.00055 0.00028 0.00028 0.00000
|
||
|
45 8D+1 0.00014 0.00007 0.00007 0.00000
|
||
|
46 8D-1 0.00021 0.00011 0.00011 0.00000
|
||
|
47 8D+2 0.00181 0.00090 0.00090 0.00000
|
||
|
48 8D-2 0.00048 0.00024 0.00024 0.00000
|
||
|
49 9D 0 0.00407 0.00203 0.00203 0.00000
|
||
|
50 9D+1 0.00077 0.00039 0.00039 0.00000
|
||
|
51 9D-1 0.00278 0.00139 0.00139 0.00000
|
||
|
52 9D+2 0.01233 0.00617 0.00617 0.00000
|
||
|
53 9D-2 0.00408 0.00204 0.00204 0.00000
|
||
|
54 10F 0 0.00016 0.00008 0.00008 0.00000
|
||
|
55 10F+1 0.00025 0.00013 0.00013 0.00000
|
||
|
56 10F-1 0.00039 0.00019 0.00019 0.00000
|
||
|
57 10F+2 0.00009 0.00005 0.00005 0.00000
|
||
|
58 10F-2 0.00002 0.00001 0.00001 0.00000
|
||
|
59 10F+3 0.00016 0.00008 0.00008 0.00000
|
||
|
60 10F-3 0.00037 0.00019 0.00019 0.00000
|
||
|
61 3 H 1S 0.26920 0.13460 0.13460 0.00000
|
||
|
62 2S 0.51131 0.25566 0.25566 0.00000
|
||
|
63 3S 0.10428 0.05214 0.05214 0.00000
|
||
|
64 4PX 0.00657 0.00328 0.00328 0.00000
|
||
|
65 4PY 0.00118 0.00059 0.00059 0.00000
|
||
|
66 4PZ 0.00087 0.00044 0.00044 0.00000
|
||
|
67 5PX 0.00447 0.00223 0.00223 0.00000
|
||
|
68 5PY 0.00227 0.00114 0.00114 0.00000
|
||
|
69 5PZ 0.00958 0.00479 0.00479 0.00000
|
||
|
70 6D 0 0.00021 0.00010 0.00010 0.00000
|
||
|
71 6D+1 0.00067 0.00033 0.00033 0.00000
|
||
|
72 6D-1 0.00004 0.00002 0.00002 0.00000
|
||
|
73 6D+2 0.00056 0.00028 0.00028 0.00000
|
||
|
74 6D-2 0.00063 0.00032 0.00032 0.00000
|
||
|
75 4 H 1S 0.25426 0.12713 0.12713 0.00000
|
||
|
76 2S 0.39582 0.19791 0.19791 0.00000
|
||
|
77 3S 0.04044 0.02022 0.02022 0.00000
|
||
|
78 4PX 0.01197 0.00599 0.00599 0.00000
|
||
|
79 4PY 0.00410 0.00205 0.00205 0.00000
|
||
|
80 4PZ 0.00429 0.00214 0.00214 0.00000
|
||
|
81 5PX 0.01278 0.00639 0.00639 0.00000
|
||
|
82 5PY 0.01702 0.00851 0.00851 0.00000
|
||
|
83 5PZ 0.02968 0.01484 0.01484 0.00000
|
||
|
84 6D 0 0.00051 0.00026 0.00026 0.00000
|
||
|
85 6D+1 0.00296 0.00148 0.00148 0.00000
|
||
|
86 6D-1 0.00029 0.00014 0.00014 0.00000
|
||
|
87 6D+2 0.00197 0.00098 0.00098 0.00000
|
||
|
88 6D-2 0.00164 0.00082 0.00082 0.00000
|
||
|
89 5 H 1S 0.26856 0.13428 0.13428 0.00000
|
||
|
90 2S 0.53233 0.26616 0.26616 0.00000
|
||
|
91 3S 0.12205 0.06103 0.06103 0.00000
|
||
|
92 4PX 0.00204 0.00102 0.00102 0.00000
|
||
|
93 4PY 0.00159 0.00079 0.00079 0.00000
|
||
|
94 4PZ 0.00478 0.00239 0.00239 0.00000
|
||
|
95 5PX 0.00733 0.00367 0.00367 0.00000
|
||
|
96 5PY 0.00352 0.00176 0.00176 0.00000
|
||
|
97 5PZ 0.00510 0.00255 0.00255 0.00000
|
||
|
98 6D 0 0.00060 0.00030 0.00030 0.00000
|
||
|
99 6D+1 0.00054 0.00027 0.00027 0.00000
|
||
|
100 6D-1 0.00054 0.00027 0.00027 0.00000
|
||
|
101 6D+2 0.00020 0.00010 0.00010 0.00000
|
||
|
102 6D-2 0.00018 0.00009 0.00009 0.00000
|
||
|
103 6 H 1S 0.26856 0.13428 0.13428 0.00000
|
||
|
104 2S 0.53233 0.26616 0.26616 0.00000
|
||
|
105 3S 0.12205 0.06103 0.06103 0.00000
|
||
|
106 4PX 0.00204 0.00102 0.00102 0.00000
|
||
|
107 4PY 0.00159 0.00079 0.00079 0.00000
|
||
|
108 4PZ 0.00478 0.00239 0.00239 0.00000
|
||
|
109 5PX 0.00733 0.00367 0.00367 0.00000
|
||
|
110 5PY 0.00352 0.00176 0.00176 0.00000
|
||
|
111 5PZ 0.00510 0.00255 0.00255 0.00000
|
||
|
112 6D 0 0.00060 0.00030 0.00030 0.00000
|
||
|
113 6D+1 0.00054 0.00027 0.00027 0.00000
|
||
|
114 6D-1 0.00054 0.00027 0.00027 0.00000
|
||
|
115 6D+2 0.00020 0.00010 0.00010 0.00000
|
||
|
116 6D-2 0.00018 0.00009 0.00009 0.00000
|
||
|
Condensed to atoms (all electrons):
|
||
|
1 2 3 4 5 6
|
||
|
1 C 4.489194 0.317463 0.407926 -0.036636 0.414669 0.414669
|
||
|
2 O 0.317463 7.874118 -0.032645 0.337508 -0.045990 -0.045990
|
||
|
3 H 0.407926 -0.032645 0.609759 0.008540 -0.040870 -0.040870
|
||
|
4 H -0.036636 0.337508 0.008540 0.482609 -0.007147 -0.007147
|
||
|
5 H 0.414669 -0.045990 -0.040870 -0.007147 0.689304 -0.060625
|
||
|
6 H 0.414669 -0.045990 -0.040870 -0.007147 -0.060625 0.689304
|
||
|
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 -0.007287 0.000000
|
||
|
2 O -0.404463 0.000000
|
||
|
3 H 0.088160 0.000000
|
||
|
4 H 0.222273 0.000000
|
||
|
5 H 0.050659 0.000000
|
||
|
6 H 0.050659 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 0.182191 0.000000
|
||
|
2 O -0.182191 0.000000
|
||
|
Electronic spatial extent (au): <R**2>= 84.1463
|
||
|
Charge= 0.0000 electrons
|
||
|
Dipole moment (field-independent basis, Debye):
|
||
|
X= 1.4403 Y= 1.0216 Z= 0.0000 Tot= 1.7658
|
||
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
||
|
XX= -11.6141 YY= -13.2430 ZZ= -13.6519
|
||
|
XY= -2.1189 XZ= 0.0000 YZ= 0.0000
|
||
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
||
|
XX= 1.2223 YY= -0.4067 ZZ= -0.8156
|
||
|
XY= -2.1189 XZ= 0.0000 YZ= 0.0000
|
||
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
||
|
XXX= 1.2325 YYY= -3.7400 ZZZ= 0.0000 XYY= 2.3474
|
||
|
XXY= -2.3650 XXZ= 0.0000 XZZ= 0.6504 YZZ= -0.3951
|
||
|
YYZ= 0.0000 XYZ= 0.0000
|
||
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
||
|
XXXX= -18.7498 YYYY= -61.8325 ZZZZ= -19.5070 XXXY= -1.3101
|
||
|
XXXZ= 0.0000 YYYX= -1.2628 YYYZ= 0.0000 ZZZX= 0.0000
|
||
|
ZZZY= 0.0000 XXYY= -12.1529 XXZZ= -6.8085 YYZZ= -13.8714
|
||
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.9321
|
||
|
N-N= 4.031191798138D+01 E-N=-3.518290122291D+02 KE= 1.149225622275D+02
|
||
|
Symmetry A' KE= 1.083622901297D+02
|
||
|
Symmetry A" KE= 6.560272097769D+00
|
||
|
Orbital energies and kinetic energies (alpha):
|
||
|
1 2
|
||
|
1 O -20.553579 29.192144
|
||
|
2 O -11.271196 16.023060
|
||
|
3 O -1.355864 2.537916
|
||
|
4 O -0.921452 1.500053
|
||
|
5 O -0.688873 1.615749
|
||
|
6 O -0.616603 1.307032
|
||
|
7 O -0.591244 1.656774
|
||
|
8 O -0.500538 1.655449
|
||
|
9 O -0.448265 1.973104
|
||
|
10 V 0.138291 0.448991
|
||
|
11 V 0.177941 0.570990
|
||
|
12 V 0.220468 0.466515
|
||
|
13 V 0.223605 0.485458
|
||
|
14 V 0.291495 0.758271
|
||
|
15 V 0.387188 0.621205
|
||
|
16 V 0.405321 0.651531
|
||
|
17 V 0.544809 1.545061
|
||
|
18 V 0.583433 1.818388
|
||
|
19 V 0.620157 1.370458
|
||
|
20 V 0.624456 1.344845
|
||
|
21 V 0.636643 1.537415
|
||
|
22 V 0.689599 1.587730
|
||
|
23 V 0.701149 1.214381
|
||
|
24 V 0.720188 1.388517
|
||
|
25 V 0.831617 1.675429
|
||
|
26 V 0.865809 1.100736
|
||
|
27 V 0.870363 1.320146
|
||
|
28 V 0.928278 1.280471
|
||
|
29 V 1.066973 1.233128
|
||
|
30 V 1.098800 1.369036
|
||
|
31 V 1.178443 1.588476
|
||
|
32 V 1.190408 1.541165
|
||
|
33 V 1.260691 1.612696
|
||
|
34 V 1.269723 1.739215
|
||
|
35 V 1.280100 2.236292
|
||
|
36 V 1.369284 1.730889
|
||
|
37 V 1.443452 1.903589
|
||
|
38 V 1.487504 2.004298
|
||
|
39 V 1.519579 2.077274
|
||
|
40 V 1.543136 2.171946
|
||
|
41 V 1.581614 2.426548
|
||
|
42 V 1.617404 2.886138
|
||
|
43 V 1.764678 3.087422
|
||
|
44 V 2.092283 2.653660
|
||
|
45 V 2.180854 2.808484
|
||
|
46 V 2.201105 2.815288
|
||
|
47 V 2.304242 3.415663
|
||
|
48 V 2.323850 3.097636
|
||
|
49 V 2.492242 3.434311
|
||
|
50 V 2.512042 3.478667
|
||
|
51 V 2.580710 3.816431
|
||
|
52 V 2.800990 4.431215
|
||
|
53 V 2.947852 4.642460
|
||
|
54 V 3.057439 4.603779
|
||
|
55 V 3.104453 3.619452
|
||
|
56 V 3.117131 4.277848
|
||
|
57 V 3.144396 3.914429
|
||
|
58 V 3.225947 4.078000
|
||
|
59 V 3.240743 3.940713
|
||
|
60 V 3.310990 4.731725
|
||
|
61 V 3.311596 4.606416
|
||
|
62 V 3.340292 4.880032
|
||
|
63 V 3.387549 4.816898
|
||
|
64 V 3.496205 4.389762
|
||
|
65 V 3.613153 4.020372
|
||
|
66 V 3.631184 4.802886
|
||
|
67 V 3.693695 4.629156
|
||
|
68 V 3.703665 4.664811
|
||
|
69 V 3.744629 4.563991
|
||
|
70 V 3.757772 4.333806
|
||
|
71 V 3.809535 4.572936
|
||
|
72 V 3.827174 4.859607
|
||
|
73 V 3.900816 4.694950
|
||
|
74 V 3.997234 4.513066
|
||
|
75 V 4.020753 4.532045
|
||
|
76 V 4.115676 4.939761
|
||
|
77 V 4.155432 5.640089
|
||
|
78 V 4.166447 5.772344
|
||
|
79 V 4.241624 4.701849
|
||
|
80 V 4.250607 4.813391
|
||
|
81 V 4.283057 4.870941
|
||
|
82 V 4.394118 4.793747
|
||
|
83 V 4.432116 4.880055
|
||
|
84 V 4.458158 5.706165
|
||
|
85 V 4.549267 5.299582
|
||
|
86 V 4.572993 5.273504
|
||
|
87 V 4.706895 7.136899
|
||
|
88 V 4.768131 6.644034
|
||
|
89 V 4.978027 6.341573
|
||
|
90 V 5.022634 7.028441
|
||
|
91 V 5.036846 5.868198
|
||
|
92 V 5.194859 7.337348
|
||
|
93 V 5.255569 6.895324
|
||
|
94 V 5.298417 6.175005
|
||
|
95 V 5.357713 6.591488
|
||
|
96 V 5.403653 5.941754
|
||
|
97 V 5.524418 6.209313
|
||
|
98 V 5.525908 6.572079
|
||
|
99 V 5.543295 6.344330
|
||
|
100 V 5.786333 7.602482
|
||
|
101 V 5.941559 6.912368
|
||
|
102 V 6.185717 7.317943
|
||
|
103 V 6.203808 7.534987
|
||
|
104 V 6.241137 7.372394
|
||
|
105 V 6.437928 7.611054
|
||
|
106 V 6.640211 8.983038
|
||
|
107 V 6.990005 9.130173
|
||
|
108 V 7.122157 8.623834
|
||
|
109 V 7.174186 9.125248
|
||
|
110 V 7.233127 9.560118
|
||
|
111 V 7.354495 9.484851
|
||
|
112 V 7.425608 10.212100
|
||
|
113 V 7.595196 9.800120
|
||
|
114 V 7.909420 10.722937
|
||
|
115 V 12.126463 30.940403
|
||
|
116 V 13.614689 31.340317
|
||
|
Total kinetic energy from orbitals= 1.149225622275D+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
|
||
|
|
||
|
|
||
|
---------------------------------------------------------------------------------
|
||
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No NMR shielding tensors so no spin-rotation constants.
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Leave Link 601 at Tue Mar 26 19:07:17 2019, MaxMem= 33554432 cpu: 0.2
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
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1\1\GINC-COMPUTE-7-2\SP\ROCCSD(T)-FC\CC-pVTZ\C1H4O1\LOOS\26-Mar-2019\0
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\\#p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,1\C\O,1,1.41526798\H,1,
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1.09348232,2,106.94071399\H,2,0.96129158,1,107.8511363,3,180.,0\X,1,1.
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,2,131.31510075,3,180.,0\H,1,1.10037418,5,54.13726394,2,90.,0\H,1,1.10
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037418,5,54.13726394,2,-90.,0\\Version=ES64L-G09RevD.01\State=1-A'\HF=
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-115.0889211\MP2=-115.5173219\MP3=-115.5325769\PUHF=-115.0889211\PMP2-
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0=-115.5173219\MP4SDQ=-115.5363986\CCSD=-115.535903\CCSD(T)=-115.55070
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83\RMSD=5.494e-09\PG=CS [SG(C1H2O1),X(H2)]\\@
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|
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BLESSED ARE THOSE WHO NOUGHT EXPECT,
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FOR THEY SHALL NOT BE DISAPPOINTED.. WALCOT - ODE TO PITT
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Job cpu time: 0 days 0 hours 5 minutes 4.6 seconds.
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File lengths (MBytes): RWF= 395 Int= 0 D2E= 0 Chk= 2 Scr= 1
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Normal termination of Gaussian 09 at Tue Mar 26 19:07:17 2019.
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