5507 lines
362 KiB
Plaintext
5507 lines
362 KiB
Plaintext
Entering Gaussian System, Link 0=g09
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Input=H2O.inp
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Output=H2O.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42959/Gau-125354.inp" -scrdir="/mnt/beegfs/tmpdir/42959/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 125355.
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Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
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Gaussian, Inc. All Rights Reserved.
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This is part of the Gaussian(R) 09 program. It is based on
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the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
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the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
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the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
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the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
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the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
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the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
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the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
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University), and the Gaussian 82(TM) system (copyright 1983,
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Carnegie Mellon University). Gaussian is a federally registered
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trademark of Gaussian, Inc.
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This software contains proprietary and confidential information,
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including trade secrets, belonging to Gaussian, Inc.
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This software is provided under written license and may be
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used, copied, transmitted, or stored only in accord with that
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written license.
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The following legend is applicable only to US Government
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contracts under FAR:
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RESTRICTED RIGHTS LEGEND
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Use, reproduction and disclosure by the US Government is
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subject to restrictions as set forth in subparagraphs (a)
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and (c) of the Commercial Computer Software - Restricted
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Rights clause in FAR 52.227-19.
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Gaussian, Inc.
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340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
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---------------------------------------------------------------
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Warning -- This program may not be used in any manner that
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competes with the business of Gaussian, Inc. or will provide
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assistance to any competitor of Gaussian, Inc. The licensee
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of this program is prohibited from giving any competitor of
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Gaussian, Inc. access to this program. By using this program,
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the user acknowledges that Gaussian, Inc. is engaged in the
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business of creating and licensing software in the field of
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computational chemistry and represents and warrants to the
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licensee that it is not a competitor of Gaussian, Inc. and that
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it will not use this program in any manner prohibited above.
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---------------------------------------------------------------
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Cite this work as:
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Gaussian 09, Revision D.01,
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M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
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M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
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G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
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A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
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M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
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Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
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J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
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K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
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K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
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M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
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V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
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O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
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R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
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P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
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O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
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and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
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******************************************
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Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
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5-Apr-2019
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******************************************
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%nproc=24
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Will use up to 24 processors via shared memory.
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%mem=100GB
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-----------------------------------------
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#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint
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-----------------------------------------
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1/38=1/1;
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2/12=2,17=6,18=5,40=1/2;
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3/5=16,6=1,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
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4//1;
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5/5=2,38=5/2;
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8/5=-1,6=4,9=120000,10=1/1,4;
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9/5=7,14=2/13;
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6/7=3/1;
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99/5=1,9=1/99;
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Leave Link 1 at Fri Apr 5 05:59:00 2019, MaxMem= 13421772800 cpu: 1.5
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
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--
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G2
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--
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Symbolic Z-matrix:
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Charge = 0 Multiplicity = 1
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O
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H 1 OH
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H 1 OH 2 HOH
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Variables:
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OH 0.9621
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HOH 103.71685
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NAtoms= 3 NQM= 3 NQMF= 0 NMMI= 0 NMMIF= 0
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NMic= 0 NMicF= 0.
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Isotopes and Nuclear Properties:
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(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
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in nuclear magnetons)
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Atom 1 2 3
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IAtWgt= 16 1 1
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AtmWgt= 15.9949146 1.0078250 1.0078250
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NucSpn= 0 1 1
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AtZEff= 0.0000000 0.0000000 0.0000000
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NQMom= 0.0000000 0.0000000 0.0000000
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NMagM= 0.0000000 2.7928460 2.7928460
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AtZNuc= 8.0000000 1.0000000 1.0000000
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Leave Link 101 at Fri Apr 5 05:59:00 2019, MaxMem= 13421772800 cpu: 1.2
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
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Input orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 8 0 0.000000 0.000000 0.000000
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2 1 0 0.000000 0.000000 0.962102
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3 1 0 0.934663 0.000000 -0.228137
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---------------------------------------------------------------------
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Distance matrix (angstroms):
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1 2 3
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1 O 0.000000
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2 H 0.962102 0.000000
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3 H 0.962102 1.513362 0.000000
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Stoichiometry H2O
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Framework group C2V[C2(O),SGV(H2)]
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Deg. of freedom 2
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Full point group C2V NOp 4
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Largest Abelian subgroup C2V NOp 4
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Largest concise Abelian subgroup C2 NOp 2
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Standard orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 8 0 0.000000 0.000000 0.118840
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2 1 0 0.000000 0.756681 -0.475361
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3 1 0 0.000000 -0.756681 -0.475361
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---------------------------------------------------------------------
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Rotational constants (GHZ): 799.6146733 437.9012675 282.9476917
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Leave Link 202 at Fri Apr 5 05:59:00 2019, MaxMem= 13421772800 cpu: 0.3
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
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Standard basis: Aug-CC-pVTZ (5D, 7F)
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Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
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Ernie: 3 primitive shells out of 52 were deleted.
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AO basis set (Overlap normalization):
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Atom O1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.224575418368
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0.1533000000D+05 0.5198089434D-03
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0.2299000000D+04 0.4020256215D-02
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0.5224000000D+03 0.2071282673D-01
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0.1473000000D+03 0.8101055358D-01
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0.4755000000D+02 0.2359629851D+00
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0.1676000000D+02 0.4426534455D+00
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0.6207000000D+01 0.3570644227D+00
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Atom O1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 0.224575418368
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0.5224000000D+03 -0.4421150084D-04
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0.1473000000D+03 -0.1225910413D-02
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0.4755000000D+02 -0.1055177248D-01
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0.1676000000D+02 -0.6744526326D-01
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0.6207000000D+01 -0.1711986073D+00
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0.6882000000D+00 0.1073298561D+01
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Atom O1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.224575418368
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0.1752000000D+01 0.1000000000D+01
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Atom O1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.224575418368
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0.2384000000D+00 0.1000000000D+01
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Atom O1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.224575418368
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0.7376000000D-01 0.1000000000D+01
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Atom O1 Shell 6 P 3 bf 6 - 8 0.000000000000 0.000000000000 0.224575418368
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0.3446000000D+02 0.4116348957D-01
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0.7749000000D+01 0.2577628359D+00
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0.2280000000D+01 0.8024192744D+00
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Atom O1 Shell 7 P 1 bf 9 - 11 0.000000000000 0.000000000000 0.224575418368
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0.7156000000D+00 0.1000000000D+01
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Atom O1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.224575418368
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0.2140000000D+00 0.1000000000D+01
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Atom O1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.224575418368
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0.5974000000D-01 0.1000000000D+01
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Atom O1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.224575418368
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0.2314000000D+01 0.1000000000D+01
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Atom O1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.224575418368
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0.6450000000D+00 0.1000000000D+01
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Atom O1 Shell 12 D 1 bf 28 - 32 0.000000000000 0.000000000000 0.224575418368
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0.2140000000D+00 0.1000000000D+01
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Atom O1 Shell 13 F 1 bf 33 - 39 0.000000000000 0.000000000000 0.224575418368
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0.1428000000D+01 0.1000000000D+01
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Atom O1 Shell 14 F 1 bf 40 - 46 0.000000000000 0.000000000000 0.224575418368
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0.5000000000D+00 0.1000000000D+01
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Atom H2 Shell 15 S 3 bf 47 - 47 0.000000000000 1.429920183864 -0.898301673472
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0.3387000000D+02 0.2549486323D-01
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0.5095000000D+01 0.1903627659D+00
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0.1159000000D+01 0.8521620222D+00
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Atom H2 Shell 16 S 1 bf 48 - 48 0.000000000000 1.429920183864 -0.898301673472
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0.3258000000D+00 0.1000000000D+01
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Atom H2 Shell 17 S 1 bf 49 - 49 0.000000000000 1.429920183864 -0.898301673472
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0.1027000000D+00 0.1000000000D+01
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Atom H2 Shell 18 S 1 bf 50 - 50 0.000000000000 1.429920183864 -0.898301673472
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0.2526000000D-01 0.1000000000D+01
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Atom H2 Shell 19 P 1 bf 51 - 53 0.000000000000 1.429920183864 -0.898301673472
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0.1407000000D+01 0.1000000000D+01
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Atom H2 Shell 20 P 1 bf 54 - 56 0.000000000000 1.429920183864 -0.898301673472
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0.3880000000D+00 0.1000000000D+01
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Atom H2 Shell 21 P 1 bf 57 - 59 0.000000000000 1.429920183864 -0.898301673472
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0.1020000000D+00 0.1000000000D+01
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Atom H2 Shell 22 D 1 bf 60 - 64 0.000000000000 1.429920183864 -0.898301673472
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0.1057000000D+01 0.1000000000D+01
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Atom H2 Shell 23 D 1 bf 65 - 69 0.000000000000 1.429920183864 -0.898301673472
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0.2470000000D+00 0.1000000000D+01
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Atom H3 Shell 24 S 3 bf 70 - 70 0.000000000000 -1.429920183864 -0.898301673472
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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 25 S 1 bf 71 - 71 0.000000000000 -1.429920183864 -0.898301673472
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0.3258000000D+00 0.1000000000D+01
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Atom H3 Shell 26 S 1 bf 72 - 72 0.000000000000 -1.429920183864 -0.898301673472
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0.1027000000D+00 0.1000000000D+01
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Atom H3 Shell 27 S 1 bf 73 - 73 0.000000000000 -1.429920183864 -0.898301673472
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0.2526000000D-01 0.1000000000D+01
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Atom H3 Shell 28 P 1 bf 74 - 76 0.000000000000 -1.429920183864 -0.898301673472
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0.1407000000D+01 0.1000000000D+01
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Atom H3 Shell 29 P 1 bf 77 - 79 0.000000000000 -1.429920183864 -0.898301673472
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0.3880000000D+00 0.1000000000D+01
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Atom H3 Shell 30 P 1 bf 80 - 82 0.000000000000 -1.429920183864 -0.898301673472
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0.1020000000D+00 0.1000000000D+01
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Atom H3 Shell 31 D 1 bf 83 - 87 0.000000000000 -1.429920183864 -0.898301673472
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0.1057000000D+01 0.1000000000D+01
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Atom H3 Shell 32 D 1 bf 88 - 92 0.000000000000 -1.429920183864 -0.898301673472
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0.2470000000D+00 0.1000000000D+01
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There are 42 symmetry adapted cartesian basis functions of A1 symmetry.
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There are 12 symmetry adapted cartesian basis functions of A2 symmetry.
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There are 20 symmetry adapted cartesian basis functions of B1 symmetry.
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There are 31 symmetry adapted cartesian basis functions of B2 symmetry.
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There are 35 symmetry adapted basis functions of A1 symmetry.
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There are 12 symmetry adapted basis functions of A2 symmetry.
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There are 18 symmetry adapted basis functions of B1 symmetry.
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There are 27 symmetry adapted basis functions of B2 symmetry.
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92 basis functions, 126 primitive gaussians, 105 cartesian basis functions
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5 alpha electrons 5 beta electrons
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nuclear repulsion energy 9.1500165173 Hartrees.
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IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
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ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
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IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
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NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F
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Integral buffers will be 131072 words long.
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Raffenetti 2 integral format.
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Two-electron integral symmetry is turned on.
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Leave Link 301 at Fri Apr 5 05:59:00 2019, MaxMem= 13421772800 cpu: 1.3
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
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NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
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NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
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One-electron integrals computed using PRISM.
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One-electron integral symmetry used in STVInt
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NBasis= 92 RedAO= T EigKep= 4.78D-04 NBF= 35 12 18 27
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NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 35 12 18 27
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Leave Link 302 at Fri Apr 5 05:59:00 2019, MaxMem= 13421772800 cpu: 4.4
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
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DipDrv: MaxL=1.
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Leave Link 303 at Fri Apr 5 05:59:00 2019, MaxMem= 13421772800 cpu: 0.6
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
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Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
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HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
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ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
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FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
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NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
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wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
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NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
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Petite list used in FoFCou.
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Harris En= -76.1531072421015
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JPrj=0 DoOrth=F DoCkMO=F.
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Initial guess orbital symmetries:
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Occupied (A1) (A1) (B2) (A1) (B1)
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Virtual (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (A1)
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(B1) (B2) (A1) (B2) (B2) (A1) (A1) (B1) (A2) (A1)
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(B1) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (B2) (B1)
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(B2) (A1) (A2) (B2) (A2) (A1) (B1) (A1) (B2) (B2)
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(A1) (B1) (A2) (A1) (A1) (B1) (B2) (A1) (B2) (B1)
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(A1) (B2) (A2) (B2) (A1) (B1) (A2) (A1) (B2) (B1)
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(A2) (A1) (B1) (B2) (A1) (B2) (A2) (B2) (B2) (A1)
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(B1) (A1) (A1) (B2) (B1) (A1) (B1) (B1) (A1) (A2)
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(B2) (A2) (A1) (A1) (B2) (B2) (A1)
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The electronic state of the initial guess is 1-A1.
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Leave Link 401 at Fri Apr 5 05:59:00 2019, MaxMem= 13421772800 cpu: 4.9
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
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Restricted open shell SCF:
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Using DIIS extrapolation, IDIIS= 1040.
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Integral symmetry usage will be decided dynamically.
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Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=11550618.
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IVT= 55105 IEndB= 55105 NGot= 13421772800 MDV= 13417043456
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LenX= 13417043456 LenY= 13417031990
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Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
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Requested convergence on MAX density matrix=1.00D-06.
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Requested convergence on energy=1.00D-06.
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No special actions if energy rises.
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FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
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NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
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wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
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NMat0= 1 NMatS0= 4278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
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Petite list used in FoFCou.
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Cycle 1 Pass 1 IDiag 1:
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E= -75.9711663033192
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DIIS: error= 5.57D-02 at cycle 1 NSaved= 1.
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NSaved= 1 IEnMin= 1 EnMin= -75.9711663033192 IErMin= 1 ErrMin= 5.57D-02
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ErrMax= 5.57D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-01 BMatP= 2.03D-01
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IDIUse=3 WtCom= 4.43D-01 WtEn= 5.57D-01
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Coeff-Com: 0.100D+01
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Coeff-En: 0.100D+01
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Coeff: 0.100D+01
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Gap= 0.452 Goal= None Shift= 0.000
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GapD= 0.452 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
|
|
RMSDP=2.15D-03 MaxDP=4.86D-02 OVMax= 1.24D-01
|
|
|
|
Cycle 2 Pass 1 IDiag 1:
|
|
E= -76.0230554321362 Delta-E= -0.051889128817 Rises=F Damp=F
|
|
DIIS: error= 3.81D-02 at cycle 2 NSaved= 2.
|
|
NSaved= 2 IEnMin= 2 EnMin= -76.0230554321362 IErMin= 2 ErrMin= 3.81D-02
|
|
ErrMax= 3.81D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.98D-02 BMatP= 2.03D-01
|
|
IDIUse=3 WtCom= 6.19D-01 WtEn= 3.81D-01
|
|
Coeff-Com: 0.324D+00 0.676D+00
|
|
Coeff-En: 0.205D+00 0.795D+00
|
|
Coeff: 0.279D+00 0.721D+00
|
|
Gap= 0.566 Goal= None Shift= 0.000
|
|
RMSDP=1.31D-03 MaxDP=3.46D-02 DE=-5.19D-02 OVMax= 6.53D-02
|
|
|
|
Cycle 3 Pass 1 IDiag 1:
|
|
E= -76.0583955474333 Delta-E= -0.035340115297 Rises=F Damp=F
|
|
DIIS: error= 7.73D-03 at cycle 3 NSaved= 3.
|
|
NSaved= 3 IEnMin= 3 EnMin= -76.0583955474333 IErMin= 3 ErrMin= 7.73D-03
|
|
ErrMax= 7.73D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.83D-03 BMatP= 5.98D-02
|
|
IDIUse=3 WtCom= 9.23D-01 WtEn= 7.73D-02
|
|
Coeff-Com: -0.308D-01 0.147D+00 0.884D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.284D-01 0.136D+00 0.893D+00
|
|
Gap= 0.537 Goal= None Shift= 0.000
|
|
RMSDP=2.17D-04 MaxDP=4.12D-03 DE=-3.53D-02 OVMax= 1.26D-02
|
|
|
|
Cycle 4 Pass 1 IDiag 1:
|
|
E= -76.0601626407754 Delta-E= -0.001767093342 Rises=F Damp=F
|
|
DIIS: error= 8.02D-04 at cycle 4 NSaved= 4.
|
|
NSaved= 4 IEnMin= 4 EnMin= -76.0601626407754 IErMin= 4 ErrMin= 8.02D-04
|
|
ErrMax= 8.02D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-05 BMatP= 2.83D-03
|
|
IDIUse=3 WtCom= 9.92D-01 WtEn= 8.02D-03
|
|
Coeff-Com: 0.698D-02-0.546D-01-0.248D+00 0.130D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.692D-02-0.542D-01-0.246D+00 0.129D+01
|
|
Gap= 0.539 Goal= None Shift= 0.000
|
|
RMSDP=3.78D-05 MaxDP=7.12D-04 DE=-1.77D-03 OVMax= 2.24D-03
|
|
|
|
Cycle 5 Pass 1 IDiag 1:
|
|
E= -76.0601861573542 Delta-E= -0.000023516579 Rises=F Damp=F
|
|
DIIS: error= 2.22D-04 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -76.0601861573542 IErMin= 5 ErrMin= 2.22D-04
|
|
ErrMax= 2.22D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.59D-07 BMatP= 1.33D-05
|
|
IDIUse=3 WtCom= 9.98D-01 WtEn= 2.22D-03
|
|
Coeff-Com: 0.236D-03 0.227D-02 0.797D-02-0.279D+00 0.127D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.235D-03 0.226D-02 0.796D-02-0.279D+00 0.127D+01
|
|
Gap= 0.539 Goal= None Shift= 0.000
|
|
RMSDP=1.10D-05 MaxDP=2.30D-04 DE=-2.35D-05 OVMax= 7.02D-04
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
E= -76.0601877910114 Delta-E= -0.000001633657 Rises=F Damp=F
|
|
DIIS: error= 3.61D-05 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -76.0601877910114 IErMin= 6 ErrMin= 3.61D-05
|
|
ErrMax= 3.61D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-08 BMatP= 6.59D-07
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.262D-03 0.120D-02 0.504D-02 0.228D-01-0.331D+00 0.130D+01
|
|
Coeff: -0.262D-03 0.120D-02 0.504D-02 0.228D-01-0.331D+00 0.130D+01
|
|
Gap= 0.540 Goal= None Shift= 0.000
|
|
RMSDP=2.22D-06 MaxDP=5.39D-05 DE=-1.63D-06 OVMax= 1.46D-04
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
E= -76.0601878489409 Delta-E= -0.000000057930 Rises=F Damp=F
|
|
DIIS: error= 6.69D-06 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -76.0601878489409 IErMin= 7 ErrMin= 6.69D-06
|
|
ErrMax= 6.69D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.59D-10 BMatP= 1.95D-08
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.295D-04-0.328D-03-0.146D-02 0.141D-01-0.203D-01-0.162D+00
|
|
Coeff-Com: 0.117D+01
|
|
Coeff: 0.295D-04-0.328D-03-0.146D-02 0.141D-01-0.203D-01-0.162D+00
|
|
Coeff: 0.117D+01
|
|
Gap= 0.540 Goal= None Shift= 0.000
|
|
RMSDP=3.19D-07 MaxDP=7.05D-06 DE=-5.79D-08 OVMax= 2.51D-05
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
E= -76.0601878507665 Delta-E= -0.000000001826 Rises=F Damp=F
|
|
DIIS: error= 1.36D-06 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -76.0601878507665 IErMin= 8 ErrMin= 1.36D-06
|
|
ErrMax= 1.36D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.54D-11 BMatP= 8.59D-10
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.652D-05 0.166D-04 0.131D-03-0.487D-02 0.216D-01-0.228D-01
|
|
Coeff-Com: -0.328D+00 0.133D+01
|
|
Coeff: 0.652D-05 0.166D-04 0.131D-03-0.487D-02 0.216D-01-0.228D-01
|
|
Coeff: -0.328D+00 0.133D+01
|
|
Gap= 0.540 Goal= None Shift= 0.000
|
|
RMSDP=1.02D-07 MaxDP=2.12D-06 DE=-1.83D-09 OVMax= 6.56D-06
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
E= -76.0601878508822 Delta-E= -0.000000000116 Rises=F Damp=F
|
|
DIIS: error= 1.40D-07 at cycle 9 NSaved= 9.
|
|
NSaved= 9 IEnMin= 9 EnMin= -76.0601878508822 IErMin= 9 ErrMin= 1.40D-07
|
|
ErrMax= 1.40D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.31D-13 BMatP= 4.54D-11
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.185D-05 0.129D-05-0.118D-04 0.881D-03-0.417D-02 0.641D-02
|
|
Coeff-Com: 0.649D-01-0.351D+00 0.128D+01
|
|
Coeff: -0.185D-05 0.129D-05-0.118D-04 0.881D-03-0.417D-02 0.641D-02
|
|
Coeff: 0.649D-01-0.351D+00 0.128D+01
|
|
Gap= 0.540 Goal= None Shift= 0.000
|
|
RMSDP=1.66D-08 MaxDP=3.55D-07 DE=-1.16D-10 OVMax= 7.64D-07
|
|
|
|
Cycle 10 Pass 1 IDiag 1:
|
|
E= -76.0601878508840 Delta-E= -0.000000000002 Rises=F Damp=F
|
|
DIIS: error= 3.05D-08 at cycle 10 NSaved= 10.
|
|
NSaved=10 IEnMin=10 EnMin= -76.0601878508840 IErMin=10 ErrMin= 3.05D-08
|
|
ErrMax= 3.05D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.97D-14 BMatP= 7.31D-13
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.552D-06-0.106D-05 0.837D-06-0.212D-03 0.106D-02-0.210D-02
|
|
Coeff-Com: -0.137D-01 0.918D-01-0.496D+00 0.142D+01
|
|
Coeff: 0.552D-06-0.106D-05 0.837D-06-0.212D-03 0.106D-02-0.210D-02
|
|
Coeff: -0.137D-01 0.918D-01-0.496D+00 0.142D+01
|
|
Gap= 0.540 Goal= None Shift= 0.000
|
|
RMSDP=3.97D-09 MaxDP=9.52D-08 DE=-1.79D-12 OVMax= 2.01D-07
|
|
|
|
SCF Done: E(ROHF) = -76.0601878509 A.U. after 10 cycles
|
|
NFock= 10 Conv=0.40D-08 -V/T= 2.0016
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 7.594092398327D+01 PE=-1.989023706142D+02 EE= 3.775124226275D+01
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 0.0000, after 0.0000
|
|
Leave Link 502 at Fri Apr 5 05:59:01 2019, MaxMem= 13421772800 cpu: 20.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
|
Windowed orbitals will be sorted by symmetry type.
|
|
GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1
|
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
|
|
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
|
Largest valence mixing into a core orbital is 1.11D-04
|
|
Largest core mixing into a valence orbital is 1.72D-05
|
|
Largest valence mixing into a core orbital is 1.11D-04
|
|
Largest core mixing into a valence orbital is 1.72D-05
|
|
Range of M.O.s used for correlation: 2 92
|
|
NBasis= 92 NAE= 5 NBE= 5 NFC= 1 NFV= 0
|
|
NROrb= 91 NOA= 4 NOB= 4 NVA= 87 NVB= 87
|
|
|
|
**** Warning!!: The largest alpha MO coefficient is 0.15836170D+02
|
|
|
|
|
|
**** Warning!!: The largest beta MO coefficient is 0.15836170D+02
|
|
|
|
Singles contribution to E2= -0.1063559754D-14
|
|
Leave Link 801 at Fri Apr 5 05:59:02 2019, MaxMem= 13421772800 cpu: 8.0
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2.
|
|
Semi-Direct transformation.
|
|
ModeAB= 4 MOrb= 4 LenV= 13421364696
|
|
LASXX= 368428 LTotXX= 368428 LenRXX= 752096
|
|
LTotAB= 383668 MaxLAS= 1379560 LenRXY= 0
|
|
NonZer= 1120524 LenScr= 2162688 LnRSAI= 1379560
|
|
LnScr1= 2621440 LExtra= 0 Total= 6915784
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 24
|
|
JobTyp=1 Pass 1: I= 1 to 4.
|
|
(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= 4 LenV= 13421364696
|
|
LASXX= 368428 LTotXX= 368428 LenRXX= 718924
|
|
LTotAB= 350496 MaxLAS= 1379560 LenRXY= 0
|
|
NonZer= 1087352 LenScr= 2162688 LnRSAI= 1379560
|
|
LnScr1= 2621440 LExtra= 0 Total= 6882612
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 24
|
|
JobTyp=2 Pass 1: I= 1 to 4.
|
|
(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 = 0.8167197472D-02 E2= -0.3262111155D-01
|
|
alpha-beta T2 = 0.4743630980D-01 E2= -0.2035581150D+00
|
|
beta-beta T2 = 0.8167197472D-02 E2= -0.3262111155D-01
|
|
ANorm= 0.1031392605D+01
|
|
E2 = -0.2688003381D+00 EUMP2 = -0.76328988189029D+02
|
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
|
E(PUHF)= -0.76060187851D+02 E(PMP2)= -0.76328988189D+02
|
|
Leave Link 804 at Fri Apr 5 05:59:02 2019, MaxMem= 13421772800 cpu: 15.6
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
|
CIDS: MDV= 13421772800.
|
|
Frozen-core window: NFC= 1 NFV= 0.
|
|
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
|
Using original routines for 1st iteration, S=T.
|
|
Using DD4UQ or CC4UQ for 2nd and later iterations.
|
|
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=11497003.
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
|
|
NMat0= 1 NMatS0= 4278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
CCSD(T)
|
|
=======
|
|
Iterations= 50 Convergence= 0.100D-06
|
|
Iteration Nr. 1
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
MP4(R+Q)= 0.66586157D-02
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 3.0236462D-02 conv= 1.00D-05.
|
|
RLE energy= -0.2647850077
|
|
E3= -0.25823948D-02 EROMP3= -0.76331570584D+02
|
|
E4(SDQ)= -0.25547628D-02 ROMP4(SDQ)= -0.76334125347D+02
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.26472412 E(Corr)= -76.324911968
|
|
NORM(A)= 0.10302514D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 1.7766882D-01 conv= 1.00D-05.
|
|
RLE energy= -0.2652395672
|
|
DE(Corr)= -0.26719136 E(CORR)= -76.327379206 Delta=-2.47D-03
|
|
NORM(A)= 0.10302436D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 1.4733080D-01 conv= 1.00D-05.
|
|
RLE energy= -0.2695070025
|
|
DE(Corr)= -0.26820174 E(CORR)= -76.328389591 Delta=-1.01D-03
|
|
NORM(A)= 0.10316527D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 8.0853834D-02 conv= 1.00D-05.
|
|
RLE energy= -0.2755720370
|
|
DE(Corr)= -0.27057929 E(CORR)= -76.330767137 Delta=-2.38D-03
|
|
NORM(A)= 0.10351580D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 4.6550079D-02 conv= 1.00D-05.
|
|
RLE energy= -0.2733199574
|
|
DE(Corr)= -0.27502941 E(CORR)= -76.335217256 Delta=-4.45D-03
|
|
NORM(A)= 0.10337648D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 3.6059197D-03 conv= 1.00D-05.
|
|
RLE energy= -0.2734553527
|
|
DE(Corr)= -0.27333577 E(CORR)= -76.333523618 Delta= 1.69D-03
|
|
NORM(A)= 0.10338717D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 3.1884440D-04 conv= 1.00D-05.
|
|
RLE energy= -0.2734528951
|
|
DE(Corr)= -0.27345390 E(CORR)= -76.333641752 Delta=-1.18D-04
|
|
NORM(A)= 0.10338748D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 1.2840746D-04 conv= 1.00D-05.
|
|
RLE energy= -0.2734538048
|
|
DE(Corr)= -0.27345439 E(CORR)= -76.333642238 Delta=-4.85D-07
|
|
NORM(A)= 0.10338754D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 4.4186610D-05 conv= 1.00D-05.
|
|
RLE energy= -0.2734537032
|
|
DE(Corr)= -0.27345347 E(CORR)= -76.333641318 Delta= 9.20D-07
|
|
NORM(A)= 0.10338757D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 1.5640283D-05 conv= 1.00D-05.
|
|
RLE energy= -0.2734535445
|
|
DE(Corr)= -0.27345367 E(CORR)= -76.333641518 Delta=-2.00D-07
|
|
NORM(A)= 0.10338757D+01
|
|
Iteration Nr. 11
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 5.2114988D-06 conv= 1.00D-05.
|
|
RLE energy= -0.2734536128
|
|
DE(Corr)= -0.27345360 E(CORR)= -76.333641454 Delta= 6.42D-08
|
|
NORM(A)= 0.10338757D+01
|
|
CI/CC converged in 11 iterations to DelEn= 6.42D-08 Conv= 1.00D-07 ErrA1= 5.21D-06 Conv= 1.00D-05
|
|
Largest amplitude= 2.17D-02
|
|
Time for triples= 6428.52 seconds.
|
|
T4(CCSD)= -0.90030904D-02
|
|
T5(CCSD)= 0.32412468D-03
|
|
CCSD(T)= -0.76342320420D+02
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Fri Apr 5 06:03:58 2019, MaxMem= 13421772800 cpu: 6816.4
|
|
(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 (A1) (A1) (B2) (A1) (B1)
|
|
Virtual (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (B1)
|
|
(A1) (B2) (A1) (B2) (B2) (A1) (A1) (A2) (B1) (A1)
|
|
(B1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (B1)
|
|
(B2) (A2) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (B2)
|
|
(A1) (B1) (A2) (A1) (A1) (B1) (B2) (A1) (B2) (B1)
|
|
(A1) (B2) (A2) (B2) (A1) (A2) (B1) (A1) (B2) (B1)
|
|
(A1) (A2) (B1) (B2) (A1) (B2) (A2) (B2) (B2) (A1)
|
|
(B1) (A1) (A1) (B2) (B1) (A1) (B1) (B1) (B2) (A2)
|
|
(A1) (A2) (A1) (A1) (B2) (B2) (A1)
|
|
The electronic state is 1-A1.
|
|
Alpha occ. eigenvalues -- -20.56840 -1.35167 -0.71364 -0.58557 -0.51020
|
|
Alpha virt. eigenvalues -- 0.02933 0.04771 0.13583 0.15889 0.17522
|
|
Alpha virt. eigenvalues -- 0.18318 0.22692 0.24494 0.26553 0.29956
|
|
Alpha virt. eigenvalues -- 0.30986 0.36582 0.43716 0.46587 0.59889
|
|
Alpha virt. eigenvalues -- 0.65880 0.70761 0.72297 0.73165 0.83065
|
|
Alpha virt. eigenvalues -- 0.84661 0.89251 0.91232 0.91780 0.92245
|
|
Alpha virt. eigenvalues -- 0.93105 0.96048 1.02045 1.04271 1.08220
|
|
Alpha virt. eigenvalues -- 1.10792 1.17633 1.18211 1.26136 1.50962
|
|
Alpha virt. eigenvalues -- 1.53234 1.58108 1.80626 1.82300 1.98164
|
|
Alpha virt. eigenvalues -- 2.11708 2.26280 2.31532 2.32735 2.41817
|
|
Alpha virt. eigenvalues -- 2.42084 2.44340 2.48035 2.67688 2.69784
|
|
Alpha virt. eigenvalues -- 2.77098 2.81152 2.88349 3.65202 3.73675
|
|
Alpha virt. eigenvalues -- 4.01858 4.08128 4.15795 4.24772 4.28169
|
|
Alpha virt. eigenvalues -- 4.37133 4.37650 4.40434 4.51868 4.72509
|
|
Alpha virt. eigenvalues -- 4.84237 5.14413 5.15091 5.24340 5.31867
|
|
Alpha virt. eigenvalues -- 5.51964 5.65546 6.17917 6.51142 6.70857
|
|
Alpha virt. eigenvalues -- 6.90019 7.12966 7.25051 7.28966 7.31058
|
|
Alpha virt. eigenvalues -- 7.33154 7.35304 7.52668 7.88919 7.92187
|
|
Alpha virt. eigenvalues -- 8.79771 15.67935
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
(A1)--O (A1)--O (B2)--O (A1)--O (B1)--O
|
|
Eigenvalues -- -20.56840 -1.35167 -0.71364 -0.58557 -0.51020
|
|
1 1 O 1S 0.97671 -0.20137 0.00000 -0.06502 0.00000
|
|
2 2S -0.00900 0.48756 0.00000 0.17634 0.00000
|
|
3 3S 0.04360 0.13277 0.00000 0.05257 0.00000
|
|
4 4S 0.00084 0.29437 0.00000 0.32856 0.00000
|
|
5 5S 0.00027 0.03473 0.00000 0.08304 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.35417
|
|
7 6PY 0.00000 0.00000 0.28418 0.00000 0.00000
|
|
8 6PZ -0.00187 -0.04442 0.00000 0.31158 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.45026
|
|
10 7PY 0.00000 0.00000 0.33971 0.00000 0.00000
|
|
11 7PZ 0.00160 -0.06329 0.00000 0.38220 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.32598
|
|
13 8PY 0.00000 0.00000 0.15892 0.00000 0.00000
|
|
14 8PZ -0.00027 -0.01749 0.00000 0.21327 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.03334
|
|
16 9PY 0.00000 0.00000 0.00843 0.00000 0.00000
|
|
17 9PZ -0.00017 -0.00283 0.00000 0.01335 0.00000
|
|
18 10D 0 0.00001 0.00098 0.00000 -0.00591 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 -0.00578
|
|
20 10D-1 0.00000 0.00000 -0.01273 0.00000 0.00000
|
|
21 10D+2 -0.00006 -0.00358 0.00000 0.00361 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 -0.00009 0.00366 0.00000 -0.01611 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 -0.01430
|
|
25 11D-1 0.00000 0.00000 -0.02335 0.00000 0.00000
|
|
26 11D+2 0.00053 -0.00833 0.00000 0.00120 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00009 0.00078 0.00000 -0.00414 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 -0.00544
|
|
30 12D-1 0.00000 0.00000 -0.00067 0.00000 0.00000
|
|
31 12D+2 -0.00012 0.00308 0.00000 -0.00915 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00002 0.00090 0.00000 0.00065 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00138
|
|
35 13F-1 0.00000 0.00000 -0.00010 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00265 0.00000 -0.00276 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 -0.00352
|
|
39 13F-3 0.00000 0.00000 -0.00274 0.00000 0.00000
|
|
40 14F 0 -0.00008 -0.00054 0.00000 0.00164 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00086
|
|
42 14F-1 0.00000 0.00000 0.00239 0.00000 0.00000
|
|
43 14F+2 -0.00016 0.00048 0.00000 0.00043 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 -0.00131
|
|
46 14F-3 0.00000 0.00000 -0.00179 0.00000 0.00000
|
|
47 2 H 1S 0.00050 0.08802 0.13959 -0.08570 0.00000
|
|
48 2S 0.00097 0.07423 0.22184 -0.17834 0.00000
|
|
49 3S -0.00022 -0.01471 0.03641 -0.06465 0.00000
|
|
50 4S 0.00003 -0.00137 -0.00476 -0.00185 0.00000
|
|
51 5PX 0.00000 0.00000 0.00000 0.00000 0.01059
|
|
52 5PY -0.00016 -0.01056 -0.00925 0.00960 0.00000
|
|
53 5PZ 0.00010 0.00749 0.01267 0.00134 0.00000
|
|
54 6PX 0.00000 0.00000 0.00000 0.00000 0.02986
|
|
55 6PY -0.00066 -0.00787 -0.01919 0.03252 0.00000
|
|
56 6PZ 0.00061 0.00556 0.02818 -0.00166 0.00000
|
|
57 7PX 0.00000 0.00000 0.00000 0.00000 0.01839
|
|
58 7PY -0.00011 0.00506 0.00827 0.00471 0.00000
|
|
59 7PZ 0.00008 -0.00429 0.00021 0.00827 0.00000
|
|
60 8D 0 -0.00004 0.00010 0.00217 0.00197 0.00000
|
|
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00291
|
|
62 8D-1 0.00012 -0.00210 -0.00620 0.00196 0.00000
|
|
63 8D+2 0.00004 -0.00129 -0.00309 0.00321 0.00000
|
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 -0.00377
|
|
65 9D 0 0.00005 -0.00002 0.00230 0.00176 0.00000
|
|
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00428
|
|
67 9D-1 -0.00040 0.00084 -0.00269 -0.00193 0.00000
|
|
68 9D+2 -0.00023 0.00046 0.00095 0.00227 0.00000
|
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 -0.00604
|
|
70 3 H 1S 0.00050 0.08802 -0.13959 -0.08570 0.00000
|
|
71 2S 0.00097 0.07423 -0.22184 -0.17834 0.00000
|
|
72 3S -0.00022 -0.01471 -0.03641 -0.06465 0.00000
|
|
73 4S 0.00003 -0.00137 0.00476 -0.00185 0.00000
|
|
74 5PX 0.00000 0.00000 0.00000 0.00000 0.01059
|
|
75 5PY 0.00016 0.01056 -0.00925 -0.00960 0.00000
|
|
76 5PZ 0.00010 0.00749 -0.01267 0.00134 0.00000
|
|
77 6PX 0.00000 0.00000 0.00000 0.00000 0.02986
|
|
78 6PY 0.00066 0.00787 -0.01919 -0.03252 0.00000
|
|
79 6PZ 0.00061 0.00556 -0.02818 -0.00166 0.00000
|
|
80 7PX 0.00000 0.00000 0.00000 0.00000 0.01839
|
|
81 7PY 0.00011 -0.00506 0.00827 -0.00471 0.00000
|
|
82 7PZ 0.00008 -0.00429 -0.00021 0.00827 0.00000
|
|
83 8D 0 -0.00004 0.00010 -0.00217 0.00197 0.00000
|
|
84 8D+1 0.00000 0.00000 0.00000 0.00000 0.00291
|
|
85 8D-1 -0.00012 0.00210 -0.00620 -0.00196 0.00000
|
|
86 8D+2 0.00004 -0.00129 0.00309 0.00321 0.00000
|
|
87 8D-2 0.00000 0.00000 0.00000 0.00000 0.00377
|
|
88 9D 0 0.00005 -0.00002 -0.00230 0.00176 0.00000
|
|
89 9D+1 0.00000 0.00000 0.00000 0.00000 0.00428
|
|
90 9D-1 0.00040 -0.00084 -0.00269 0.00193 0.00000
|
|
91 9D+2 -0.00023 0.00046 -0.00095 0.00227 0.00000
|
|
92 9D-2 0.00000 0.00000 0.00000 0.00000 0.00604
|
|
6 7 8 9 10
|
|
(A1)--V (B2)--V (A1)--V (B1)--V (A1)--V
|
|
Eigenvalues -- 0.02933 0.04771 0.13583 0.15889 0.17522
|
|
1 1 O 1S -0.02289 0.00000 0.01437 0.00000 0.04979
|
|
2 2S 0.05656 0.00000 -0.05853 0.00000 -0.13749
|
|
3 3S 0.01248 0.00000 -0.01900 0.00000 -0.05620
|
|
4 4S 0.79823 0.00000 1.57582 0.00000 1.62868
|
|
5 5S 2.37806 0.00000 6.72203 0.00000 3.98016
|
|
6 6PX 0.00000 0.00000 0.00000 -0.08771 0.00000
|
|
7 6PY 0.00000 -0.02912 0.00000 0.00000 0.00000
|
|
8 6PZ -0.02923 0.00000 0.09061 0.00000 0.01815
|
|
9 7PX 0.00000 0.00000 0.00000 -0.08044 0.00000
|
|
10 7PY 0.00000 -0.07402 0.00000 0.00000 0.00000
|
|
11 7PZ -0.07247 0.00000 0.03564 0.00000 -0.05915
|
|
12 8PX 0.00000 0.00000 0.00000 0.03855 0.00000
|
|
13 8PY 0.00000 -0.53276 0.00000 0.00000 0.00000
|
|
14 8PZ -0.35038 0.00000 -0.42100 0.00000 -0.56500
|
|
15 9PX 0.00000 0.00000 0.00000 1.81945 0.00000
|
|
16 9PY 0.00000 -1.12898 0.00000 0.00000 0.00000
|
|
17 9PZ -0.22276 0.00000 -2.05539 0.00000 0.92640
|
|
18 10D 0 -0.00002 0.00000 -0.00017 0.00000 -0.00223
|
|
19 10D+1 0.00000 0.00000 0.00000 -0.00191 0.00000
|
|
20 10D-1 0.00000 -0.00005 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00097 0.00000 -0.00075 0.00000 0.00260
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00695 0.00000 -0.00802 0.00000 0.01755
|
|
24 11D+1 0.00000 0.00000 0.00000 0.02835 0.00000
|
|
25 11D-1 0.00000 0.03014 0.00000 0.00000 0.00000
|
|
26 11D+2 -0.02294 0.00000 -0.01905 0.00000 -0.07221
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 -0.00081 0.00000 0.08496 0.00000 -0.12133
|
|
29 12D+1 0.00000 0.00000 0.00000 -0.20464 0.00000
|
|
30 12D-1 0.00000 0.12744 0.00000 0.00000 0.00000
|
|
31 12D+2 -0.05499 0.00000 -0.06053 0.00000 -0.09821
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00067 0.00000 0.00195 0.00000 0.00133
|
|
34 13F+1 0.00000 0.00000 0.00000 -0.00231 0.00000
|
|
35 13F-1 0.00000 -0.00089 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00134 0.00000 0.00250 0.00000 0.00391
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00404 0.00000
|
|
39 13F-3 0.00000 0.00022 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00455 0.00000 -0.00418 0.00000 0.02002
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00814 0.00000
|
|
42 14F-1 0.00000 -0.00430 0.00000 0.00000 0.00000
|
|
43 14F+2 0.01122 0.00000 -0.00420 0.00000 0.02549
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 -0.01106 0.00000
|
|
46 14F-3 0.00000 0.00912 0.00000 0.00000 0.00000
|
|
47 2 H 1S -0.00179 -0.00634 0.00101 0.00000 0.03039
|
|
48 2S -0.24207 0.25515 -0.24414 0.00000 -0.49495
|
|
49 3S -0.94829 1.37275 -3.22422 0.00000 -1.17582
|
|
50 4S -0.85611 3.42436 -0.73570 0.00000 -0.69519
|
|
51 5PX 0.00000 0.00000 0.00000 0.00047 0.00000
|
|
52 5PY -0.00205 -0.00056 0.00058 0.00000 0.01230
|
|
53 5PZ 0.00037 -0.00126 -0.00009 0.00000 -0.00783
|
|
54 6PX 0.00000 0.00000 0.00000 -0.03907 0.00000
|
|
55 6PY 0.07875 -0.06585 0.20894 0.00000 0.18595
|
|
56 6PZ -0.06044 0.07049 -0.13642 0.00000 -0.18479
|
|
57 7PX 0.00000 0.00000 0.00000 -0.56155 0.00000
|
|
58 7PY 0.21737 -0.28026 0.76933 0.00000 0.77927
|
|
59 7PZ -0.19814 0.32452 -0.47712 0.00000 -0.89670
|
|
60 8D 0 -0.00111 -0.00004 -0.00177 0.00000 -0.00269
|
|
61 8D+1 0.00000 0.00000 0.00000 0.00246 0.00000
|
|
62 8D-1 0.00486 -0.00455 0.01050 0.00000 0.01419
|
|
63 8D+2 0.00231 -0.00355 0.00826 0.00000 0.00392
|
|
64 8D-2 0.00000 0.00000 0.00000 -0.00202 0.00000
|
|
65 9D 0 -0.00318 0.01507 0.01468 0.00000 -0.02507
|
|
66 9D+1 0.00000 0.00000 0.00000 -0.04341 0.00000
|
|
67 9D-1 0.02739 -0.03266 0.08649 0.00000 0.10829
|
|
68 9D+2 0.01992 -0.00335 0.05828 0.00000 0.06404
|
|
69 9D-2 0.00000 0.00000 0.00000 0.06786 0.00000
|
|
70 3 H 1S -0.00179 0.00634 0.00101 0.00000 0.03039
|
|
71 2S -0.24207 -0.25515 -0.24414 0.00000 -0.49495
|
|
72 3S -0.94829 -1.37275 -3.22422 0.00000 -1.17582
|
|
73 4S -0.85611 -3.42436 -0.73570 0.00000 -0.69519
|
|
74 5PX 0.00000 0.00000 0.00000 0.00047 0.00000
|
|
75 5PY 0.00205 -0.00056 -0.00058 0.00000 -0.01230
|
|
76 5PZ 0.00037 0.00126 -0.00009 0.00000 -0.00783
|
|
77 6PX 0.00000 0.00000 0.00000 -0.03907 0.00000
|
|
78 6PY -0.07875 -0.06585 -0.20894 0.00000 -0.18595
|
|
79 6PZ -0.06044 -0.07049 -0.13642 0.00000 -0.18479
|
|
80 7PX 0.00000 0.00000 0.00000 -0.56155 0.00000
|
|
81 7PY -0.21737 -0.28026 -0.76933 0.00000 -0.77927
|
|
82 7PZ -0.19814 -0.32452 -0.47712 0.00000 -0.89670
|
|
83 8D 0 -0.00111 0.00004 -0.00177 0.00000 -0.00269
|
|
84 8D+1 0.00000 0.00000 0.00000 0.00246 0.00000
|
|
85 8D-1 -0.00486 -0.00455 -0.01050 0.00000 -0.01419
|
|
86 8D+2 0.00231 0.00355 0.00826 0.00000 0.00392
|
|
87 8D-2 0.00000 0.00000 0.00000 0.00202 0.00000
|
|
88 9D 0 -0.00318 -0.01507 0.01468 0.00000 -0.02507
|
|
89 9D+1 0.00000 0.00000 0.00000 -0.04341 0.00000
|
|
90 9D-1 -0.02739 -0.03266 -0.08649 0.00000 -0.10829
|
|
91 9D+2 0.01992 0.00335 0.05828 0.00000 0.06404
|
|
92 9D-2 0.00000 0.00000 0.00000 -0.06786 0.00000
|
|
11 12 13 14 15
|
|
(B2)--V (B2)--V (A1)--V (A2)--V (B1)--V
|
|
Eigenvalues -- 0.18318 0.22692 0.24494 0.26553 0.29956
|
|
1 1 O 1S 0.00000 0.00000 -0.00515 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 -0.01308 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 -0.00395 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.15517 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 2.61911 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.08513
|
|
7 6PY 0.09430 0.06761 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00006 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.05216
|
|
10 7PY 0.00165 0.03222 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00032 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 1.93300
|
|
13 8PY -1.60777 0.80790 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.80055 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 1.91809
|
|
16 9PY -3.61538 1.70219 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.58715 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00652 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00638
|
|
20 10D-1 -0.00411 0.00387 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00424 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00525 0.00000
|
|
23 11D 0 0.00000 0.00000 -0.03534 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 -0.03315
|
|
25 11D-1 0.08937 0.01887 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 -0.01265 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 -0.01240 0.00000
|
|
28 12D 0 0.00000 0.00000 -0.64296 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 -0.57059
|
|
30 12D-1 0.46402 -0.68577 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 -0.52024 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 -0.69001 0.00000
|
|
33 13F 0 0.00000 0.00000 -0.00615 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 -0.00570
|
|
35 13F-1 -0.00283 -0.00808 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 -0.00215 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 -0.01191 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00829
|
|
39 13F-3 -0.00108 0.00443 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.06477 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.04408
|
|
42 14F-1 -0.01498 0.05316 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.02638 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.09728 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 -0.08734
|
|
46 14F-3 0.02901 -0.02728 0.00000 0.00000 0.00000
|
|
47 2 H 1S -0.00040 -0.04120 -0.03143 0.00000 0.00000
|
|
48 2S 0.90487 -0.66402 -0.12892 0.00000 0.00000
|
|
49 3S 4.88223 0.02158 -1.40121 0.00000 0.00000
|
|
50 4S 3.35072 -0.07110 -0.08987 0.00000 0.00000
|
|
51 5PX 0.00000 0.00000 0.00000 -0.00133 0.00712
|
|
52 5PY -0.01093 -0.00037 0.00452 0.00000 0.00000
|
|
53 5PZ 0.00484 0.00921 0.00583 0.00000 0.00000
|
|
54 6PX 0.00000 0.00000 0.00000 0.27748 -0.33644
|
|
55 6PY -0.24584 -0.00169 -0.17969 0.00000 0.00000
|
|
56 6PZ 0.25874 0.02132 -0.27806 0.00000 0.00000
|
|
57 7PX 0.00000 0.00000 0.00000 1.79352 -1.89254
|
|
58 7PY -1.12000 -1.29649 -0.88744 0.00000 0.00000
|
|
59 7PZ 1.21452 0.78033 -1.07637 0.00000 0.00000
|
|
60 8D 0 0.00180 0.00158 -0.00374 0.00000 0.00000
|
|
61 8D+1 0.00000 0.00000 0.00000 0.00333 -0.00580
|
|
62 8D-1 -0.01698 -0.00254 0.00955 0.00000 0.00000
|
|
63 8D+2 -0.01254 0.00194 -0.00737 0.00000 0.00000
|
|
64 8D-2 0.00000 0.00000 0.00000 -0.00448 0.00780
|
|
65 9D 0 0.04906 0.04869 -0.25852 0.00000 0.00000
|
|
66 9D+1 0.00000 0.00000 0.00000 0.22218 -0.19421
|
|
67 9D-1 -0.09543 -0.15020 0.02430 0.00000 0.00000
|
|
68 9D+2 0.00867 -0.15412 -0.13646 0.00000 0.00000
|
|
69 9D-2 0.00000 0.00000 0.00000 -0.24833 0.30678
|
|
70 3 H 1S 0.00040 0.04120 -0.03143 0.00000 0.00000
|
|
71 2S -0.90487 0.66402 -0.12892 0.00000 0.00000
|
|
72 3S -4.88223 -0.02158 -1.40121 0.00000 0.00000
|
|
73 4S -3.35072 0.07110 -0.08987 0.00000 0.00000
|
|
74 5PX 0.00000 0.00000 0.00000 0.00133 0.00712
|
|
75 5PY -0.01093 -0.00037 -0.00452 0.00000 0.00000
|
|
76 5PZ -0.00484 -0.00921 0.00583 0.00000 0.00000
|
|
77 6PX 0.00000 0.00000 0.00000 -0.27748 -0.33644
|
|
78 6PY -0.24584 -0.00169 0.17969 0.00000 0.00000
|
|
79 6PZ -0.25874 -0.02132 -0.27806 0.00000 0.00000
|
|
80 7PX 0.00000 0.00000 0.00000 -1.79352 -1.89254
|
|
81 7PY -1.12000 -1.29649 0.88744 0.00000 0.00000
|
|
82 7PZ -1.21452 -0.78033 -1.07637 0.00000 0.00000
|
|
83 8D 0 -0.00180 -0.00158 -0.00374 0.00000 0.00000
|
|
84 8D+1 0.00000 0.00000 0.00000 -0.00333 -0.00580
|
|
85 8D-1 -0.01698 -0.00254 -0.00955 0.00000 0.00000
|
|
86 8D+2 0.01254 -0.00194 -0.00737 0.00000 0.00000
|
|
87 8D-2 0.00000 0.00000 0.00000 -0.00448 -0.00780
|
|
88 9D 0 -0.04906 -0.04869 -0.25852 0.00000 0.00000
|
|
89 9D+1 0.00000 0.00000 0.00000 -0.22218 -0.19421
|
|
90 9D-1 -0.09543 -0.15020 -0.02430 0.00000 0.00000
|
|
91 9D+2 -0.00867 0.15412 -0.13646 0.00000 0.00000
|
|
92 9D-2 0.00000 0.00000 0.00000 -0.24833 -0.30678
|
|
16 17 18 19 20
|
|
(A1)--V (B2)--V (A1)--V (B2)--V (B2)--V
|
|
Eigenvalues -- 0.30986 0.36582 0.43716 0.46587 0.59889
|
|
1 1 O 1S 0.01049 0.00000 -0.06692 0.00000 0.00000
|
|
2 2S -0.07910 0.00000 0.18104 0.00000 0.00000
|
|
3 3S -0.04756 0.00000 0.05222 0.00000 0.00000
|
|
4 4S 1.47085 0.00000 5.26161 0.00000 0.00000
|
|
5 5S 7.16150 0.00000 10.67802 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 -0.01292 0.00000 -0.16672 0.07081
|
|
8 6PZ -0.08447 0.00000 -0.10520 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.01934 0.00000 -0.49151 0.00564
|
|
11 7PZ -0.17898 0.00000 -0.35274 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 -1.20702 0.00000 -3.20360 -3.88241
|
|
14 8PZ -2.47492 0.00000 -0.77581 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 -3.19457 0.00000 -2.94439 -2.28488
|
|
17 9PZ -2.42709 0.00000 -0.90698 0.00000 0.00000
|
|
18 10D 0 -0.00494 0.00000 0.00219 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00212 0.00000 -0.00777 0.01252
|
|
21 10D+2 0.00453 0.00000 0.00436 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.04620 0.00000 0.01270 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 -0.01263 0.00000 0.19779 0.22061
|
|
26 11D+2 -0.06060 0.00000 -0.06671 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.45210 0.00000 -0.08971 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.13129 0.00000 0.10722 2.46996
|
|
31 12D+2 -0.35280 0.00000 0.27949 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00517 0.00000 0.00466 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 -0.00730 0.00000 -0.01251 0.00988
|
|
36 13F+2 -0.00237 0.00000 0.01599 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 -0.00416 0.00000 0.00776 -0.00659
|
|
40 14F 0 -0.01371 0.00000 -0.01170 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.06048 0.00000 0.03817 -0.17924
|
|
43 14F+2 0.08625 0.00000 -0.06215 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.03691 0.00000 0.02641 0.08936
|
|
47 2 H 1S -0.01426 -0.01863 -0.03436 0.02171 -0.10924
|
|
48 2S -1.38228 0.35191 -0.21815 1.18166 2.41589
|
|
49 3S -3.74122 -4.26748 -6.55446 11.39433 7.02427
|
|
50 4S -0.27227 0.66487 -0.70053 2.06210 0.86952
|
|
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 5PY -0.00278 -0.00702 -0.01607 0.00004 -0.01342
|
|
53 5PZ -0.00966 -0.00341 0.01403 -0.00508 0.00385
|
|
54 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 6PY 0.47564 0.22435 0.32941 -0.45028 -0.53821
|
|
56 6PZ -0.08956 0.16509 -0.31133 0.49277 0.40073
|
|
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 7PY 0.02877 4.47221 2.20031 -3.53587 -1.41415
|
|
59 7PZ 0.88038 1.84447 -1.86628 2.43465 0.11411
|
|
60 8D 0 0.00192 0.00480 -0.00693 0.00544 -0.00318
|
|
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 8D-1 0.01834 0.01147 0.02132 -0.03668 -0.02492
|
|
63 8D+2 0.02315 -0.00432 0.00764 -0.02377 -0.02026
|
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 9D 0 0.09427 0.32033 -0.00777 0.10488 -0.18857
|
|
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 9D-1 -0.14653 -0.14942 0.39677 -0.31852 0.30223
|
|
68 9D+2 0.00402 0.41058 0.25105 -0.15922 0.16024
|
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 3 H 1S -0.01426 0.01863 -0.03436 -0.02171 0.10924
|
|
71 2S -1.38228 -0.35191 -0.21815 -1.18166 -2.41589
|
|
72 3S -3.74122 4.26748 -6.55446 -11.39433 -7.02427
|
|
73 4S -0.27227 -0.66487 -0.70053 -2.06210 -0.86952
|
|
74 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 5PY 0.00278 -0.00702 0.01607 0.00004 -0.01342
|
|
76 5PZ -0.00966 0.00341 0.01403 0.00508 -0.00385
|
|
77 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 6PY -0.47564 0.22435 -0.32941 -0.45028 -0.53821
|
|
79 6PZ -0.08956 -0.16509 -0.31133 -0.49277 -0.40073
|
|
80 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 7PY -0.02877 4.47221 -2.20031 -3.53587 -1.41415
|
|
82 7PZ 0.88038 -1.84447 -1.86628 -2.43465 -0.11411
|
|
83 8D 0 0.00192 -0.00480 -0.00693 -0.00544 0.00318
|
|
84 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 8D-1 -0.01834 0.01147 -0.02132 -0.03668 -0.02492
|
|
86 8D+2 0.02315 0.00432 0.00764 0.02377 0.02026
|
|
87 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 9D 0 0.09427 -0.32033 -0.00777 -0.10488 0.18857
|
|
89 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 9D-1 0.14653 -0.14942 -0.39677 -0.31852 0.30223
|
|
91 9D+2 0.00402 -0.41058 0.25105 0.15922 -0.16024
|
|
92 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
(A1)--V (A1)--V (A2)--V (B1)--V (A1)--V
|
|
Eigenvalues -- 0.65880 0.70761 0.72297 0.73165 0.83065
|
|
1 1 O 1S 0.00132 0.00608 0.00000 0.00000 -0.03439
|
|
2 2S -0.09077 -0.10672 0.00000 0.00000 0.08602
|
|
3 3S -0.02513 -0.03095 0.00000 0.00000 -0.01525
|
|
4 4S 1.41859 1.76286 0.00000 0.00000 3.90962
|
|
5 5S 4.67281 4.25816 0.00000 0.00000 0.20079
|
|
6 6PX 0.00000 0.00000 0.00000 0.01071 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ -0.00697 0.02812 0.00000 0.00000 -0.00404
|
|
9 7PX 0.00000 0.00000 0.00000 0.06493 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ -0.07822 -0.09651 0.00000 0.00000 -0.18246
|
|
12 8PX 0.00000 0.00000 0.00000 2.09354 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 1.41517 -2.18276 0.00000 0.00000 -1.70146
|
|
15 9PX 0.00000 0.00000 0.00000 1.46547 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ -0.28875 -1.82252 0.00000 0.00000 0.42440
|
|
18 10D 0 0.00379 0.01979 0.00000 0.00000 -0.00187
|
|
19 10D+1 0.00000 0.00000 0.00000 -0.02769 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 -0.01680 -0.02221 0.00000 0.00000 0.00691
|
|
22 10D-2 0.00000 0.00000 0.01489 0.00000 0.00000
|
|
23 11D 0 -0.13447 0.02539 0.00000 0.00000 -0.04684
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00563 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 -0.09510 0.03263 0.00000 0.00000 -0.14210
|
|
27 11D-2 0.00000 0.00000 0.10324 0.00000 0.00000
|
|
28 12D 0 -1.35492 1.43786 0.00000 0.00000 -0.69109
|
|
29 12D+1 0.00000 0.00000 0.00000 -1.50478 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 -1.40556 -0.26277 0.00000 0.00000 -1.20723
|
|
32 12D-2 0.00000 0.00000 2.05895 0.00000 0.00000
|
|
33 13F 0 -0.00872 0.00188 0.00000 0.00000 -0.01979
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00063 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00180 -0.00238 0.00000 0.00000 -0.01500
|
|
37 13F-2 0.00000 0.00000 0.02352 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.02093 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.13646 -0.04480 0.00000 0.00000 0.22804
|
|
41 14F+1 0.00000 0.00000 0.00000 0.03158 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.05370 0.03580 0.00000 0.00000 0.22254
|
|
44 14F-2 0.00000 0.00000 -0.25390 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 -0.15538 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 2 H 1S 0.05723 0.06505 0.00000 0.00000 -0.06608
|
|
48 2S -0.06364 -0.68748 0.00000 0.00000 -2.98780
|
|
49 3S -3.05235 -2.71803 0.00000 0.00000 0.28206
|
|
50 4S -0.13258 -0.09438 0.00000 0.00000 -0.08400
|
|
51 5PX 0.00000 0.00000 0.03610 0.03355 0.00000
|
|
52 5PY 0.02053 -0.02534 0.00000 0.00000 0.02553
|
|
53 5PZ 0.03372 -0.01621 0.00000 0.00000 -0.02295
|
|
54 6PX 0.00000 0.00000 -0.65548 -0.47740 0.00000
|
|
55 6PY -0.11972 0.54560 0.00000 0.00000 0.11298
|
|
56 6PZ -0.64697 0.07224 0.00000 0.00000 -0.51973
|
|
57 7PX 0.00000 0.00000 -1.69624 -1.46029 0.00000
|
|
58 7PY -0.47803 0.51563 0.00000 0.00000 -0.07618
|
|
59 7PZ -1.15700 0.73060 0.00000 0.00000 -0.24070
|
|
60 8D 0 -0.00999 -0.00671 0.00000 0.00000 -0.03314
|
|
61 8D+1 0.00000 0.00000 -0.01316 0.00312 0.00000
|
|
62 8D-1 0.02437 0.00258 0.00000 0.00000 0.01614
|
|
63 8D+2 -0.00890 0.02110 0.00000 0.00000 -0.01168
|
|
64 8D-2 0.00000 0.00000 0.01499 0.00913 0.00000
|
|
65 9D 0 -0.59770 0.46750 0.00000 0.00000 0.08011
|
|
66 9D+1 0.00000 0.00000 -0.52214 -0.51716 0.00000
|
|
67 9D-1 0.10856 0.00067 0.00000 0.00000 0.39504
|
|
68 9D+2 -0.33764 0.08380 0.00000 0.00000 -0.05363
|
|
69 9D-2 0.00000 0.00000 0.70910 0.33267 0.00000
|
|
70 3 H 1S 0.05723 0.06505 0.00000 0.00000 -0.06608
|
|
71 2S -0.06364 -0.68748 0.00000 0.00000 -2.98780
|
|
72 3S -3.05235 -2.71803 0.00000 0.00000 0.28206
|
|
73 4S -0.13258 -0.09438 0.00000 0.00000 -0.08400
|
|
74 5PX 0.00000 0.00000 -0.03610 0.03355 0.00000
|
|
75 5PY -0.02053 0.02534 0.00000 0.00000 -0.02553
|
|
76 5PZ 0.03372 -0.01621 0.00000 0.00000 -0.02295
|
|
77 6PX 0.00000 0.00000 0.65548 -0.47740 0.00000
|
|
78 6PY 0.11972 -0.54560 0.00000 0.00000 -0.11298
|
|
79 6PZ -0.64697 0.07224 0.00000 0.00000 -0.51973
|
|
80 7PX 0.00000 0.00000 1.69624 -1.46029 0.00000
|
|
81 7PY 0.47803 -0.51563 0.00000 0.00000 0.07618
|
|
82 7PZ -1.15700 0.73060 0.00000 0.00000 -0.24070
|
|
83 8D 0 -0.00999 -0.00671 0.00000 0.00000 -0.03314
|
|
84 8D+1 0.00000 0.00000 0.01316 0.00312 0.00000
|
|
85 8D-1 -0.02437 -0.00258 0.00000 0.00000 -0.01614
|
|
86 8D+2 -0.00890 0.02110 0.00000 0.00000 -0.01168
|
|
87 8D-2 0.00000 0.00000 0.01499 -0.00913 0.00000
|
|
88 9D 0 -0.59770 0.46750 0.00000 0.00000 0.08011
|
|
89 9D+1 0.00000 0.00000 0.52214 -0.51716 0.00000
|
|
90 9D-1 -0.10856 -0.00067 0.00000 0.00000 -0.39504
|
|
91 9D+2 -0.33764 0.08380 0.00000 0.00000 -0.05363
|
|
92 9D-2 0.00000 0.00000 0.70910 -0.33267 0.00000
|
|
26 27 28 29 30
|
|
(B1)--V (A1)--V (B2)--V (B1)--V (A2)--V
|
|
Eigenvalues -- 0.84661 0.89251 0.91232 0.91780 0.92245
|
|
1 1 O 1S 0.00000 -0.05401 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 -0.00153 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 -0.08337 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 9.13225 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 8.22424 0.00000 0.00000 0.00000
|
|
6 6PX -0.11427 0.00000 0.00000 -0.15894 0.00000
|
|
7 6PY 0.00000 0.00000 0.03737 0.00000 0.00000
|
|
8 6PZ 0.00000 0.23594 0.00000 0.00000 0.00000
|
|
9 7PX -0.21682 0.00000 0.00000 -0.39788 0.00000
|
|
10 7PY 0.00000 0.00000 0.19262 0.00000 0.00000
|
|
11 7PZ 0.00000 -0.07295 0.00000 0.00000 0.00000
|
|
12 8PX 3.43198 0.00000 0.00000 2.66041 0.00000
|
|
13 8PY 0.00000 0.00000 3.11914 0.00000 0.00000
|
|
14 8PZ 0.00000 -6.75851 0.00000 0.00000 0.00000
|
|
15 9PX 0.67514 0.00000 0.00000 0.17599 0.00000
|
|
16 9PY 0.00000 0.00000 0.95428 0.00000 0.00000
|
|
17 9PZ 0.00000 -1.13979 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 -0.01721 0.00000 0.00000 0.00000
|
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19 10D+1 0.01439 0.00000 0.00000 0.02910 0.00000
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20 10D-1 0.00000 0.00000 -0.00525 0.00000 0.00000
|
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21 10D+2 0.00000 0.01089 0.00000 0.00000 0.00000
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|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.02890
|
|
23 11D 0 0.00000 0.14167 0.00000 0.00000 0.00000
|
|
24 11D+1 -0.13272 0.00000 0.00000 -0.16546 0.00000
|
|
25 11D-1 0.00000 0.00000 -0.02121 0.00000 0.00000
|
|
26 11D+2 0.00000 -0.35330 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 -0.14192
|
|
28 12D 0 0.00000 1.02602 0.00000 0.00000 0.00000
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|
29 12D+1 -1.39406 0.00000 0.00000 0.53569 0.00000
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|
30 12D-1 0.00000 0.00000 -1.54598 0.00000 0.00000
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31 12D+2 0.00000 -1.49026 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 -0.13167
|
|
33 13F 0 0.00000 0.02623 0.00000 0.00000 0.00000
|
|
34 13F+1 -0.02851 0.00000 0.00000 0.01955 0.00000
|
|
35 13F-1 0.00000 0.00000 -0.00677 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00673 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 -0.00109
|
|
38 13F+3 0.00121 0.00000 0.00000 0.02345 0.00000
|
|
39 13F-3 0.00000 0.00000 0.02543 0.00000 0.00000
|
|
40 14F 0 0.00000 -0.02088 0.00000 0.00000 0.00000
|
|
41 14F+1 0.17371 0.00000 0.00000 -0.07743 0.00000
|
|
42 14F-1 0.00000 0.00000 0.07651 0.00000 0.00000
|
|
43 14F+2 0.00000 0.28309 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.01205
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|
45 14F+3 -0.08569 0.00000 0.00000 -0.18582 0.00000
|
|
46 14F-3 0.00000 0.00000 -0.15458 0.00000 0.00000
|
|
47 2 H 1S 0.00000 0.05153 0.00202 0.00000 0.00000
|
|
48 2S 0.00000 -5.01048 -2.54766 0.00000 0.00000
|
|
49 3S 0.00000 -4.83598 -0.64154 0.00000 0.00000
|
|
50 4S 0.00000 -0.33876 -0.47052 0.00000 0.00000
|
|
51 5PX 0.03124 0.00000 0.00000 0.00028 0.00182
|
|
52 5PY 0.00000 0.03183 0.02268 0.00000 0.00000
|
|
53 5PZ 0.00000 -0.04985 0.00137 0.00000 0.00000
|
|
54 6PX -0.61460 0.00000 0.00000 -0.30725 0.04529
|
|
55 6PY 0.00000 1.66582 0.02848 0.00000 0.00000
|
|
56 6PZ 0.00000 -0.71905 -0.15373 0.00000 0.00000
|
|
57 7PX -1.22243 0.00000 0.00000 -0.74998 0.54219
|
|
58 7PY 0.00000 0.74017 -0.40280 0.00000 0.00000
|
|
59 7PZ 0.00000 -0.05271 -0.71128 0.00000 0.00000
|
|
60 8D 0 0.00000 0.00839 0.02370 0.00000 0.00000
|
|
61 8D+1 -0.02140 0.00000 0.00000 -0.00403 -0.03009
|
|
62 8D-1 0.00000 0.08498 -0.00398 0.00000 0.00000
|
|
63 8D+2 0.00000 0.05827 -0.01206 0.00000 0.00000
|
|
64 8D-2 0.00130 0.00000 0.00000 0.02565 -0.00201
|
|
65 9D 0 0.00000 0.04402 -0.71393 0.00000 0.00000
|
|
66 9D+1 -0.15841 0.00000 0.00000 -0.90847 0.93958
|
|
67 9D-1 0.00000 -0.32281 0.22751 0.00000 0.00000
|
|
68 9D+2 0.00000 0.33996 0.13553 0.00000 0.00000
|
|
69 9D-2 1.13386 0.00000 0.00000 0.13517 -0.45417
|
|
70 3 H 1S 0.00000 0.05153 -0.00202 0.00000 0.00000
|
|
71 2S 0.00000 -5.01048 2.54766 0.00000 0.00000
|
|
72 3S 0.00000 -4.83598 0.64154 0.00000 0.00000
|
|
73 4S 0.00000 -0.33876 0.47052 0.00000 0.00000
|
|
74 5PX 0.03124 0.00000 0.00000 0.00028 -0.00182
|
|
75 5PY 0.00000 -0.03183 0.02268 0.00000 0.00000
|
|
76 5PZ 0.00000 -0.04985 -0.00137 0.00000 0.00000
|
|
77 6PX -0.61460 0.00000 0.00000 -0.30725 -0.04529
|
|
78 6PY 0.00000 -1.66582 0.02848 0.00000 0.00000
|
|
79 6PZ 0.00000 -0.71905 0.15373 0.00000 0.00000
|
|
80 7PX -1.22243 0.00000 0.00000 -0.74998 -0.54219
|
|
81 7PY 0.00000 -0.74017 -0.40280 0.00000 0.00000
|
|
82 7PZ 0.00000 -0.05271 0.71128 0.00000 0.00000
|
|
83 8D 0 0.00000 0.00839 -0.02370 0.00000 0.00000
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|
84 8D+1 -0.02140 0.00000 0.00000 -0.00403 0.03009
|
|
85 8D-1 0.00000 -0.08498 -0.00398 0.00000 0.00000
|
|
86 8D+2 0.00000 0.05827 0.01206 0.00000 0.00000
|
|
87 8D-2 -0.00130 0.00000 0.00000 -0.02565 -0.00201
|
|
88 9D 0 0.00000 0.04402 0.71393 0.00000 0.00000
|
|
89 9D+1 -0.15841 0.00000 0.00000 -0.90847 -0.93958
|
|
90 9D-1 0.00000 0.32281 0.22751 0.00000 0.00000
|
|
91 9D+2 0.00000 0.33996 -0.13553 0.00000 0.00000
|
|
92 9D-2 -1.13386 0.00000 0.00000 -0.13517 -0.45417
|
|
31 32 33 34 35
|
|
(B2)--V (A1)--V (A1)--V (B2)--V (B1)--V
|
|
Eigenvalues -- 0.93105 0.96048 1.02045 1.04271 1.08220
|
|
1 1 O 1S 0.00000 0.01743 0.09984 0.00000 0.00000
|
|
2 2S 0.00000 -0.01718 -0.10659 0.00000 0.00000
|
|
3 3S 0.00000 -0.00224 -0.03366 0.00000 0.00000
|
|
4 4S 0.00000 0.12363 6.01333 0.00000 0.00000
|
|
5 5S 0.00000 3.59394 6.00952 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.17114
|
|
7 6PY -0.10252 0.00000 0.00000 0.25254 0.00000
|
|
8 6PZ 0.00000 0.09262 0.12876 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.60151
|
|
10 7PY -0.09456 0.00000 0.00000 -0.16783 0.00000
|
|
11 7PZ 0.00000 0.16365 -0.08073 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 -0.59041
|
|
13 8PY 5.51230 0.00000 0.00000 1.02730 0.00000
|
|
14 8PZ 0.00000 -0.51048 1.03972 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.22232
|
|
16 9PY 2.76566 0.00000 0.00000 -0.72578 0.00000
|
|
17 9PZ 0.00000 -0.56455 -0.16167 0.00000 0.00000
|
|
18 10D 0 0.00000 -0.02364 0.00061 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00808
|
|
20 10D-1 0.00443 0.00000 0.00000 0.00720 0.00000
|
|
21 10D+2 0.00000 0.00338 0.00225 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.10243 -0.02930 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 -0.00492
|
|
25 11D-1 -0.06601 0.00000 0.00000 0.21571 0.00000
|
|
26 11D+2 0.00000 -0.04616 -0.07183 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 -0.86974 -0.23225 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.82506
|
|
30 12D-1 -0.69628 0.00000 0.00000 -2.19699 0.00000
|
|
31 12D+2 0.00000 1.39946 0.86621 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 -0.01659 0.00496 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00565
|
|
35 13F-1 0.01923 0.00000 0.00000 -0.02665 0.00000
|
|
36 13F+2 0.00000 0.01341 0.00857 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00526
|
|
39 13F-3 0.00326 0.00000 0.00000 0.01308 0.00000
|
|
40 14F 0 0.00000 0.08296 -0.05895 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 -0.06716
|
|
42 14F-1 -0.19958 0.00000 0.00000 0.16058 0.00000
|
|
43 14F+2 0.00000 -0.08692 -0.13813 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.05529
|
|
46 14F-3 -0.11830 0.00000 0.00000 -0.06904 0.00000
|
|
47 2 H 1S 0.03665 0.02162 0.10062 -0.12958 0.00000
|
|
48 2S -1.61314 1.35872 1.29754 -1.84467 0.00000
|
|
49 3S -1.14743 -2.59222 -5.21378 7.85426 0.00000
|
|
50 4S -0.65918 -0.13856 -0.32943 0.87381 0.00000
|
|
51 5PX 0.00000 0.00000 0.00000 0.00000 -0.02060
|
|
52 5PY 0.03400 -0.00958 -0.02500 0.02513 0.00000
|
|
53 5PZ 0.02929 0.01041 0.03093 0.00392 0.00000
|
|
54 6PX 0.00000 0.00000 0.00000 0.00000 0.46333
|
|
55 6PY -0.16582 0.14172 0.46930 -0.76874 0.00000
|
|
56 6PZ -0.86384 -0.14520 -0.44922 0.64886 0.00000
|
|
57 7PX 0.00000 0.00000 0.00000 0.00000 -0.09637
|
|
58 7PY -2.26560 0.71997 2.06161 -3.24684 0.00000
|
|
59 7PZ -2.37242 -0.17630 -1.91796 1.75523 0.00000
|
|
60 8D 0 -0.02587 -0.02181 0.00369 0.01204 0.00000
|
|
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.03759
|
|
62 8D-1 0.00730 0.00319 0.00631 -0.05152 0.00000
|
|
63 8D+2 0.02329 0.01791 -0.00183 -0.02469 0.00000
|
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 -0.04515
|
|
65 9D 0 -1.00755 0.81014 -0.28529 0.12592 0.00000
|
|
66 9D+1 0.00000 0.00000 0.00000 0.00000 -0.57569
|
|
67 9D-1 0.50041 0.20963 1.19746 -1.12936 0.00000
|
|
68 9D+2 -1.24454 -0.32629 0.73826 -1.05556 0.00000
|
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.35102
|
|
70 3 H 1S -0.03665 0.02162 0.10062 0.12958 0.00000
|
|
71 2S 1.61314 1.35872 1.29754 1.84467 0.00000
|
|
72 3S 1.14743 -2.59222 -5.21378 -7.85426 0.00000
|
|
73 4S 0.65918 -0.13856 -0.32943 -0.87381 0.00000
|
|
74 5PX 0.00000 0.00000 0.00000 0.00000 -0.02060
|
|
75 5PY 0.03400 0.00958 0.02500 0.02513 0.00000
|
|
76 5PZ -0.02929 0.01041 0.03093 -0.00392 0.00000
|
|
77 6PX 0.00000 0.00000 0.00000 0.00000 0.46333
|
|
78 6PY -0.16582 -0.14172 -0.46930 -0.76874 0.00000
|
|
79 6PZ 0.86384 -0.14520 -0.44922 -0.64886 0.00000
|
|
80 7PX 0.00000 0.00000 0.00000 0.00000 -0.09637
|
|
81 7PY -2.26560 -0.71997 -2.06161 -3.24684 0.00000
|
|
82 7PZ 2.37242 -0.17630 -1.91796 -1.75523 0.00000
|
|
83 8D 0 0.02587 -0.02181 0.00369 -0.01204 0.00000
|
|
84 8D+1 0.00000 0.00000 0.00000 0.00000 0.03759
|
|
85 8D-1 0.00730 -0.00319 -0.00631 -0.05152 0.00000
|
|
86 8D+2 -0.02329 0.01791 -0.00183 0.02469 0.00000
|
|
87 8D-2 0.00000 0.00000 0.00000 0.00000 0.04515
|
|
88 9D 0 1.00755 0.81014 -0.28529 -0.12592 0.00000
|
|
89 9D+1 0.00000 0.00000 0.00000 0.00000 -0.57569
|
|
90 9D-1 0.50041 -0.20963 -1.19746 -1.12936 0.00000
|
|
91 9D+2 1.24454 -0.32629 0.73826 1.05556 0.00000
|
|
92 9D-2 0.00000 0.00000 0.00000 0.00000 -0.35102
|
|
36 37 38 39 40
|
|
(B2)--V (A2)--V (A1)--V (B2)--V (A2)--V
|
|
Eigenvalues -- 1.10792 1.17633 1.18211 1.26136 1.50962
|
|
1 1 O 1S 0.00000 0.00000 -0.01864 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.07996 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 -0.01830 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 2.64105 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 1.22641 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY -0.02444 0.00000 0.00000 -0.12475 0.00000
|
|
8 6PZ 0.00000 0.00000 0.06978 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY -0.15338 0.00000 0.00000 0.34615 0.00000
|
|
11 7PZ 0.00000 0.00000 0.04275 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY -0.27940 0.00000 0.00000 12.33942 0.00000
|
|
14 8PZ 0.00000 0.00000 -0.45197 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY -0.08570 0.00000 0.00000 2.17623 0.00000
|
|
17 9PZ 0.00000 0.00000 -0.08842 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.02489 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 -0.00288 0.00000 0.00000 0.05571 0.00000
|
|
21 10D+2 0.00000 0.00000 0.02985 0.00000 0.00000
|
|
22 10D-2 0.00000 0.02221 0.00000 0.00000 -0.04102
|
|
23 11D 0 0.00000 0.00000 -0.06015 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.05329 0.00000 0.00000 -0.71997 0.00000
|
|
26 11D+2 0.00000 0.00000 -0.21741 0.00000 0.00000
|
|
27 11D-2 0.00000 -0.09212 0.00000 0.00000 0.08508
|
|
28 12D 0 0.00000 0.00000 -0.04682 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 2.26868 0.00000 0.00000 -4.88097 0.00000
|
|
31 12D+2 0.00000 0.00000 0.07377 0.00000 0.00000
|
|
32 12D-2 0.00000 1.41725 0.00000 0.00000 2.65294
|
|
33 13F 0 0.00000 0.00000 -0.00877 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.02705 0.00000 0.00000 0.00518 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00948 0.00000 0.00000
|
|
37 13F-2 0.00000 -0.00709 0.00000 0.00000 0.02676
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.02186 0.00000 0.00000 -0.00642 0.00000
|
|
40 14F 0 0.00000 0.00000 0.07257 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 -0.31538 0.00000 0.00000 0.31437 0.00000
|
|
43 14F+2 0.00000 0.00000 0.06819 0.00000 0.00000
|
|
44 14F-2 0.00000 0.01918 0.00000 0.00000 -0.37739
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 -0.15260 0.00000 0.00000 -0.19371 0.00000
|
|
47 2 H 1S -0.00023 0.00000 -0.02858 -0.07588 0.00000
|
|
48 2S 2.19705 0.00000 -1.89664 -9.21714 0.00000
|
|
49 3S -2.12855 0.00000 -0.66499 -10.95086 0.00000
|
|
50 4S 0.03874 0.00000 -0.01409 -0.87121 0.00000
|
|
51 5PX 0.00000 0.01452 0.00000 0.00000 0.06137
|
|
52 5PY -0.02219 0.00000 0.00839 0.09413 0.00000
|
|
53 5PZ 0.00301 0.00000 -0.02706 -0.04932 0.00000
|
|
54 6PX 0.00000 -0.13536 0.00000 0.00000 -2.31095
|
|
55 6PY -0.38986 0.00000 0.58589 1.79948 0.00000
|
|
56 6PZ -0.39274 0.00000 -0.43537 -1.27363 0.00000
|
|
57 7PX 0.00000 0.34908 0.00000 0.00000 -1.22766
|
|
58 7PY 0.74190 0.00000 -0.52695 2.66152 0.00000
|
|
59 7PZ -0.09759 0.00000 -0.27964 -0.86602 0.00000
|
|
60 8D 0 -0.01698 0.00000 0.00702 0.00293 0.00000
|
|
61 8D+1 0.00000 0.03751 0.00000 0.00000 -0.04120
|
|
62 8D-1 0.03160 0.00000 0.01722 0.12384 0.00000
|
|
63 8D+2 -0.02548 0.00000 0.05567 0.08444 0.00000
|
|
64 8D-2 0.00000 0.04244 0.00000 0.00000 0.05104
|
|
65 9D 0 -0.98816 0.00000 -0.75929 0.53788 0.00000
|
|
66 9D+1 0.00000 -0.72255 0.00000 0.00000 -0.99029
|
|
67 9D-1 -0.93966 0.00000 0.35451 -0.52505 0.00000
|
|
68 9D+2 0.25366 0.00000 -1.02385 -0.10204 0.00000
|
|
69 9D-2 0.00000 -1.33229 0.00000 0.00000 0.86483
|
|
70 3 H 1S 0.00023 0.00000 -0.02858 0.07588 0.00000
|
|
71 2S -2.19705 0.00000 -1.89664 9.21714 0.00000
|
|
72 3S 2.12855 0.00000 -0.66499 10.95086 0.00000
|
|
73 4S -0.03874 0.00000 -0.01409 0.87121 0.00000
|
|
74 5PX 0.00000 -0.01452 0.00000 0.00000 -0.06137
|
|
75 5PY -0.02219 0.00000 -0.00839 0.09413 0.00000
|
|
76 5PZ -0.00301 0.00000 -0.02706 0.04932 0.00000
|
|
77 6PX 0.00000 0.13536 0.00000 0.00000 2.31095
|
|
78 6PY -0.38986 0.00000 -0.58589 1.79948 0.00000
|
|
79 6PZ 0.39274 0.00000 -0.43537 1.27363 0.00000
|
|
80 7PX 0.00000 -0.34908 0.00000 0.00000 1.22766
|
|
81 7PY 0.74190 0.00000 0.52695 2.66152 0.00000
|
|
82 7PZ 0.09759 0.00000 -0.27964 0.86602 0.00000
|
|
83 8D 0 0.01698 0.00000 0.00702 -0.00293 0.00000
|
|
84 8D+1 0.00000 -0.03751 0.00000 0.00000 0.04120
|
|
85 8D-1 0.03160 0.00000 -0.01722 0.12384 0.00000
|
|
86 8D+2 0.02548 0.00000 0.05567 -0.08444 0.00000
|
|
87 8D-2 0.00000 0.04244 0.00000 0.00000 0.05104
|
|
88 9D 0 0.98816 0.00000 -0.75929 -0.53788 0.00000
|
|
89 9D+1 0.00000 0.72255 0.00000 0.00000 0.99029
|
|
90 9D-1 -0.93966 0.00000 -0.35451 -0.52505 0.00000
|
|
91 9D+2 -0.25366 0.00000 -1.02385 0.10204 0.00000
|
|
92 9D-2 0.00000 -1.33229 0.00000 0.00000 0.86483
|
|
41 42 43 44 45
|
|
(A1)--V (B1)--V (A1)--V (B2)--V (B2)--V
|
|
Eigenvalues -- 1.53234 1.58108 1.80626 1.82300 1.98164
|
|
1 1 O 1S 0.00823 0.00000 0.00109 0.00000 0.00000
|
|
2 2S -0.20029 0.00000 -0.56778 0.00000 0.00000
|
|
3 3S -0.07436 0.00000 -0.26659 0.00000 0.00000
|
|
4 4S 2.93882 0.00000 15.83617 0.00000 0.00000
|
|
5 5S 1.99810 0.00000 8.71497 0.00000 0.00000
|
|
6 6PX 0.00000 0.10279 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.08316 -0.21020
|
|
8 6PZ 0.04790 0.00000 -0.12217 0.00000 0.00000
|
|
9 7PX 0.00000 0.34772 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.37687 -1.07014
|
|
11 7PZ -0.06590 0.00000 -1.42870 0.00000 0.00000
|
|
12 8PX 0.00000 5.03170 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 8.85185 2.94322
|
|
14 8PZ 3.03066 0.00000 -6.33023 0.00000 0.00000
|
|
15 9PX 0.00000 0.78275 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 1.83926 -0.50271
|
|
17 9PZ 0.37902 0.00000 -1.36752 0.00000 0.00000
|
|
18 10D 0 0.03912 0.00000 -0.00338 0.00000 0.00000
|
|
19 10D+1 0.00000 0.02666 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 -0.00501 -0.00646
|
|
21 10D+2 0.02496 0.00000 0.01315 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 -0.12206 0.00000 -0.12898 0.00000 0.00000
|
|
24 11D+1 0.00000 0.01687 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 -0.06029 -0.45478
|
|
26 11D+2 -0.14580 0.00000 -0.14270 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 -2.69857 0.00000 0.91248 0.00000 0.00000
|
|
29 12D+1 0.00000 -2.02749 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 -1.97398 -1.67051
|
|
31 12D+2 -2.01830 0.00000 -1.08730 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 -0.00671 0.00000 0.02542 0.00000 0.00000
|
|
34 13F+1 0.00000 -0.00176 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.02447 0.03941
|
|
36 13F+2 0.00751 0.00000 0.07109 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.01397 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00305 -0.03569
|
|
40 14F 0 0.25789 0.00000 0.02346 0.00000 0.00000
|
|
41 14F+1 0.00000 0.03258 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 -0.26101 -0.07077
|
|
43 14F+2 0.08331 0.00000 -0.12369 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 -0.20417 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 -0.12055 0.09634
|
|
47 2 H 1S -0.07434 0.00000 -0.08688 0.00215 0.19588
|
|
48 2S -0.55384 0.00000 -6.34628 -4.23327 -1.79844
|
|
49 3S -1.60037 0.00000 -6.35011 -1.90538 3.93032
|
|
50 4S -0.07548 0.00000 -0.28597 -0.46258 0.44655
|
|
51 5PX 0.00000 0.08719 0.00000 0.00000 0.00000
|
|
52 5PY 0.05641 0.00000 0.00051 0.04575 0.11784
|
|
53 5PZ 0.04201 0.00000 -0.02244 0.06401 -0.07941
|
|
54 6PX 0.00000 -2.30729 0.00000 0.00000 0.00000
|
|
55 6PY -1.17209 0.00000 2.89003 -1.13927 -1.64090
|
|
56 6PZ -2.32070 0.00000 -1.50385 -2.51808 0.80426
|
|
57 7PX 0.00000 -1.27644 0.00000 0.00000 0.00000
|
|
58 7PY -0.24110 0.00000 1.19497 -1.22537 -1.56680
|
|
59 7PZ -1.21496 0.00000 -0.65324 -1.81553 0.72737
|
|
60 8D 0 -0.06121 0.00000 -0.03403 -0.03910 -0.01027
|
|
61 8D+1 0.00000 -0.01413 0.00000 0.00000 0.00000
|
|
62 8D-1 0.08447 0.00000 0.16855 0.01477 0.00159
|
|
63 8D+2 -0.05420 0.00000 0.12649 0.02072 -0.00188
|
|
64 8D-2 0.00000 0.03477 0.00000 0.00000 0.00000
|
|
65 9D 0 -0.85541 0.00000 0.18479 -1.09244 0.15129
|
|
66 9D+1 0.00000 -0.77626 0.00000 0.00000 0.00000
|
|
67 9D-1 0.11440 0.00000 0.14652 0.74500 -0.92497
|
|
68 9D+2 -0.10940 0.00000 0.12451 -1.32832 -0.96937
|
|
69 9D-2 0.00000 1.07298 0.00000 0.00000 0.00000
|
|
70 3 H 1S -0.07434 0.00000 -0.08688 -0.00215 -0.19588
|
|
71 2S -0.55384 0.00000 -6.34628 4.23327 1.79844
|
|
72 3S -1.60037 0.00000 -6.35011 1.90538 -3.93032
|
|
73 4S -0.07548 0.00000 -0.28597 0.46258 -0.44655
|
|
74 5PX 0.00000 0.08719 0.00000 0.00000 0.00000
|
|
75 5PY -0.05641 0.00000 -0.00051 0.04575 0.11784
|
|
76 5PZ 0.04201 0.00000 -0.02244 -0.06401 0.07941
|
|
77 6PX 0.00000 -2.30729 0.00000 0.00000 0.00000
|
|
78 6PY 1.17209 0.00000 -2.89003 -1.13927 -1.64090
|
|
79 6PZ -2.32070 0.00000 -1.50385 2.51808 -0.80426
|
|
80 7PX 0.00000 -1.27644 0.00000 0.00000 0.00000
|
|
81 7PY 0.24110 0.00000 -1.19497 -1.22537 -1.56680
|
|
82 7PZ -1.21496 0.00000 -0.65324 1.81553 -0.72737
|
|
83 8D 0 -0.06121 0.00000 -0.03403 0.03910 0.01027
|
|
84 8D+1 0.00000 -0.01413 0.00000 0.00000 0.00000
|
|
85 8D-1 -0.08447 0.00000 -0.16855 0.01477 0.00159
|
|
86 8D+2 -0.05420 0.00000 0.12649 -0.02072 0.00188
|
|
87 8D-2 0.00000 -0.03477 0.00000 0.00000 0.00000
|
|
88 9D 0 -0.85541 0.00000 0.18479 1.09244 -0.15129
|
|
89 9D+1 0.00000 -0.77626 0.00000 0.00000 0.00000
|
|
90 9D-1 -0.11440 0.00000 -0.14652 0.74500 -0.92497
|
|
91 9D+2 -0.10940 0.00000 0.12451 1.32832 0.96937
|
|
92 9D-2 0.00000 -1.07298 0.00000 0.00000 0.00000
|
|
46 47 48 49 50
|
|
(A1)--V (B1)--V (A2)--V (A1)--V (A1)--V
|
|
Eigenvalues -- 2.11708 2.26280 2.31532 2.32735 2.41817
|
|
1 1 O 1S 0.03937 0.00000 0.00000 0.01598 -0.00370
|
|
2 2S -0.86280 0.00000 0.00000 -0.42871 0.42382
|
|
3 3S -0.36966 0.00000 0.00000 -0.32048 0.06854
|
|
4 4S -0.12771 0.00000 0.00000 10.39342 11.21287
|
|
5 5S -1.19111 0.00000 0.00000 1.72954 4.45578
|
|
6 6PX 0.00000 -0.02682 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.12676 0.00000 0.00000 -0.03296 -0.22607
|
|
9 7PX 0.00000 -0.03633 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00382 0.00000 0.00000 -0.90055 -1.09738
|
|
12 8PX 0.00000 0.07003 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ -1.20753 0.00000 0.00000 -4.35068 -4.17238
|
|
15 9PX 0.00000 0.35500 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.09625 0.00000 0.00000 0.07994 -0.28250
|
|
18 10D 0 -0.00377 0.00000 0.00000 0.01659 -0.00732
|
|
19 10D+1 0.00000 0.00516 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 -0.02562 0.00000 0.00000 0.02961 0.00527
|
|
22 10D-2 0.00000 0.00000 0.01425 0.00000 0.00000
|
|
23 11D 0 0.13993 0.00000 0.00000 0.41125 0.77206
|
|
24 11D+1 0.00000 0.92965 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 -0.56446 0.00000 0.00000 -0.78983 -1.05751
|
|
27 11D-2 0.00000 0.00000 0.79941 0.00000 0.00000
|
|
28 12D 0 0.23303 0.00000 0.00000 -0.51264 0.58174
|
|
29 12D+1 0.00000 -0.65876 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.12990 0.00000 0.00000 -1.19502 0.17040
|
|
32 12D-2 0.00000 0.00000 -0.92026 0.00000 0.00000
|
|
33 13F 0 0.04717 0.00000 0.00000 -0.04866 0.05897
|
|
34 13F+1 0.00000 -0.01176 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 0.15643 0.00000 0.00000 0.06439 0.02327
|
|
37 13F-2 0.00000 0.00000 -0.08477 0.00000 0.00000
|
|
38 13F+3 0.00000 0.07912 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 -0.16109 0.00000 0.00000 1.10085 -0.62095
|
|
41 14F+1 0.00000 0.04279 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 -0.65093 0.00000 0.00000 0.54731 0.09372
|
|
44 14F-2 0.00000 0.00000 0.99127 0.00000 0.00000
|
|
45 14F+3 0.00000 -0.82119 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 2 H 1S 0.15099 0.00000 0.00000 0.29889 -0.00749
|
|
48 2S -1.06730 0.00000 0.00000 -6.50379 -4.47191
|
|
49 3S 1.22196 0.00000 0.00000 -0.88816 -3.54587
|
|
50 4S 0.05992 0.00000 0.00000 -0.09793 -0.19661
|
|
51 5PX 0.00000 -0.05231 0.07342 0.00000 0.00000
|
|
52 5PY 0.11095 0.00000 0.00000 0.13093 -0.00955
|
|
53 5PZ -0.07287 0.00000 0.00000 -0.17037 0.01407
|
|
54 6PX 0.00000 -0.09858 0.26350 0.00000 0.00000
|
|
55 6PY -0.14316 0.00000 0.00000 1.22842 2.52043
|
|
56 6PZ 0.45328 0.00000 0.00000 -1.27970 -1.01145
|
|
57 7PX 0.00000 -0.23888 0.19255 0.00000 0.00000
|
|
58 7PY -0.49770 0.00000 0.00000 0.09218 1.10294
|
|
59 7PZ 0.41662 0.00000 0.00000 -0.16540 -0.68485
|
|
60 8D 0 0.01274 0.00000 0.00000 -0.08911 0.05652
|
|
61 8D+1 0.00000 -0.00706 0.07943 0.00000 0.00000
|
|
62 8D-1 0.17694 0.00000 0.00000 0.14847 0.08371
|
|
63 8D+2 0.11597 0.00000 0.00000 0.00870 0.05730
|
|
64 8D-2 0.00000 0.05761 -0.05864 0.00000 0.00000
|
|
65 9D 0 0.03300 0.00000 0.00000 0.18145 -0.00730
|
|
66 9D+1 0.00000 0.03268 -0.16499 0.00000 0.00000
|
|
67 9D-1 -0.64185 0.00000 0.00000 -0.00834 0.38577
|
|
68 9D+2 -0.55539 0.00000 0.00000 -0.21785 0.44701
|
|
69 9D-2 0.00000 -0.22900 0.19576 0.00000 0.00000
|
|
70 3 H 1S 0.15099 0.00000 0.00000 0.29889 -0.00749
|
|
71 2S -1.06730 0.00000 0.00000 -6.50379 -4.47191
|
|
72 3S 1.22196 0.00000 0.00000 -0.88816 -3.54587
|
|
73 4S 0.05992 0.00000 0.00000 -0.09793 -0.19661
|
|
74 5PX 0.00000 -0.05231 -0.07342 0.00000 0.00000
|
|
75 5PY -0.11095 0.00000 0.00000 -0.13093 0.00955
|
|
76 5PZ -0.07287 0.00000 0.00000 -0.17037 0.01407
|
|
77 6PX 0.00000 -0.09858 -0.26350 0.00000 0.00000
|
|
78 6PY 0.14316 0.00000 0.00000 -1.22842 -2.52043
|
|
79 6PZ 0.45328 0.00000 0.00000 -1.27970 -1.01145
|
|
80 7PX 0.00000 -0.23888 -0.19255 0.00000 0.00000
|
|
81 7PY 0.49770 0.00000 0.00000 -0.09218 -1.10294
|
|
82 7PZ 0.41662 0.00000 0.00000 -0.16540 -0.68485
|
|
83 8D 0 0.01274 0.00000 0.00000 -0.08911 0.05652
|
|
84 8D+1 0.00000 -0.00706 -0.07943 0.00000 0.00000
|
|
85 8D-1 -0.17694 0.00000 0.00000 -0.14847 -0.08371
|
|
86 8D+2 0.11597 0.00000 0.00000 0.00870 0.05730
|
|
87 8D-2 0.00000 -0.05761 -0.05864 0.00000 0.00000
|
|
88 9D 0 0.03300 0.00000 0.00000 0.18145 -0.00730
|
|
89 9D+1 0.00000 0.03268 0.16499 0.00000 0.00000
|
|
90 9D-1 0.64185 0.00000 0.00000 0.00834 -0.38577
|
|
91 9D+2 -0.55539 0.00000 0.00000 -0.21785 0.44701
|
|
92 9D-2 0.00000 0.22900 0.19576 0.00000 0.00000
|
|
51 52 53 54 55
|
|
(B1)--V (B2)--V (A1)--V (B2)--V (B1)--V
|
|
Eigenvalues -- 2.42084 2.44340 2.48035 2.67688 2.69784
|
|
1 1 O 1S 0.00000 0.00000 0.02211 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 -0.82687 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 -0.48111 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 9.56307 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.76405 0.00000 0.00000
|
|
6 6PX 0.01369 0.00000 0.00000 0.00000 0.14790
|
|
7 6PY 0.00000 -0.16222 0.00000 0.08188 0.00000
|
|
8 6PZ 0.00000 0.00000 0.02426 0.00000 0.00000
|
|
9 7PX 0.01338 0.00000 0.00000 0.00000 0.18032
|
|
10 7PY 0.00000 -1.37404 0.00000 1.68955 0.00000
|
|
11 7PZ 0.00000 0.00000 -0.70742 0.00000 0.00000
|
|
12 8PX 0.88153 0.00000 0.00000 0.00000 4.55847
|
|
13 8PY 0.00000 1.18600 0.00000 13.12853 0.00000
|
|
14 8PZ 0.00000 0.00000 -4.83327 0.00000 0.00000
|
|
15 9PX 0.15633 0.00000 0.00000 0.00000 0.37288
|
|
16 9PY 0.00000 -0.10952 0.00000 1.56352 0.00000
|
|
17 9PZ 0.00000 0.00000 -0.14396 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 -0.00065 0.00000 0.00000
|
|
19 10D+1 0.00820 0.00000 0.00000 0.00000 0.01012
|
|
20 10D-1 0.00000 0.02341 0.00000 0.01737 0.00000
|
|
21 10D+2 0.00000 0.00000 0.01530 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 -0.51435 0.00000 0.00000
|
|
24 11D+1 0.11009 0.00000 0.00000 0.00000 -1.15720
|
|
25 11D-1 0.00000 0.96960 0.00000 -2.09468 0.00000
|
|
26 11D+2 0.00000 0.00000 -0.67826 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.84635 0.00000 0.00000
|
|
29 12D+1 -1.08429 0.00000 0.00000 0.00000 -1.20917
|
|
30 12D-1 0.00000 -1.95688 0.00000 -3.85145 0.00000
|
|
31 12D+2 0.00000 0.00000 -2.04617 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.10203 0.00000 0.00000
|
|
34 13F+1 -0.13250 0.00000 0.00000 0.00000 -0.01663
|
|
35 13F-1 0.00000 -0.09345 0.00000 0.08000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.01757 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 -0.01851 0.00000 0.00000 0.00000 0.10304
|
|
39 13F-3 0.00000 0.11273 0.00000 0.01881 0.00000
|
|
40 14F 0 0.00000 0.00000 -0.37650 0.00000 0.00000
|
|
41 14F+1 1.31701 0.00000 0.00000 0.00000 0.37114
|
|
42 14F-1 0.00000 0.79790 0.00000 0.21090 0.00000
|
|
43 14F+2 0.00000 0.00000 1.08487 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.17420 0.00000 0.00000 0.00000 -1.45471
|
|
46 14F-3 0.00000 -0.84856 0.00000 -1.10692 0.00000
|
|
47 2 H 1S 0.00000 -0.00496 0.30152 0.28638 0.00000
|
|
48 2S 0.00000 -0.17186 -7.17075 -11.61073 0.00000
|
|
49 3S 0.00000 3.58872 0.10607 -8.16990 0.00000
|
|
50 4S 0.00000 0.23026 -0.01926 -0.67696 0.00000
|
|
51 5PX -0.01842 0.00000 0.00000 0.00000 -0.00188
|
|
52 5PY 0.00000 0.03371 0.18284 0.14937 0.00000
|
|
53 5PZ 0.00000 0.00375 -0.11911 -0.15391 0.00000
|
|
54 6PX -0.54406 0.00000 0.00000 0.00000 -2.37494
|
|
55 6PY 0.00000 -1.83357 1.04689 2.37069 0.00000
|
|
56 6PZ 0.00000 1.22097 -0.88950 -2.48492 0.00000
|
|
57 7PX -0.20248 0.00000 0.00000 0.00000 -0.86000
|
|
58 7PY 0.00000 -1.50135 -0.46332 1.86864 0.00000
|
|
59 7PZ 0.00000 0.77703 0.30764 -1.22388 0.00000
|
|
60 8D 0 0.00000 0.05634 -0.03752 -0.01127 0.00000
|
|
61 8D+1 -0.01224 0.00000 0.00000 0.00000 -0.09078
|
|
62 8D-1 0.00000 -0.16514 0.14863 0.21982 0.00000
|
|
63 8D+2 0.00000 -0.09166 0.10540 0.11711 0.00000
|
|
64 8D-2 0.01591 0.00000 0.00000 0.00000 0.06112
|
|
65 9D 0 0.00000 -0.12831 -0.43195 -0.06690 0.00000
|
|
66 9D+1 0.35121 0.00000 0.00000 0.00000 -0.65318
|
|
67 9D-1 0.00000 -0.65849 -0.46957 -0.10569 0.00000
|
|
68 9D+2 0.00000 -0.54056 -0.25455 0.04828 0.00000
|
|
69 9D-2 0.37283 0.00000 0.00000 0.00000 0.71828
|
|
70 3 H 1S 0.00000 0.00496 0.30152 -0.28638 0.00000
|
|
71 2S 0.00000 0.17186 -7.17075 11.61073 0.00000
|
|
72 3S 0.00000 -3.58872 0.10607 8.16990 0.00000
|
|
73 4S 0.00000 -0.23026 -0.01926 0.67696 0.00000
|
|
74 5PX -0.01842 0.00000 0.00000 0.00000 -0.00188
|
|
75 5PY 0.00000 0.03371 -0.18284 0.14937 0.00000
|
|
76 5PZ 0.00000 -0.00375 -0.11911 0.15391 0.00000
|
|
77 6PX -0.54406 0.00000 0.00000 0.00000 -2.37494
|
|
78 6PY 0.00000 -1.83357 -1.04689 2.37069 0.00000
|
|
79 6PZ 0.00000 -1.22097 -0.88950 2.48492 0.00000
|
|
80 7PX -0.20248 0.00000 0.00000 0.00000 -0.86000
|
|
81 7PY 0.00000 -1.50135 0.46332 1.86864 0.00000
|
|
82 7PZ 0.00000 -0.77703 0.30764 1.22388 0.00000
|
|
83 8D 0 0.00000 -0.05634 -0.03752 0.01127 0.00000
|
|
84 8D+1 -0.01224 0.00000 0.00000 0.00000 -0.09078
|
|
85 8D-1 0.00000 -0.16514 -0.14863 0.21982 0.00000
|
|
86 8D+2 0.00000 0.09166 0.10540 -0.11711 0.00000
|
|
87 8D-2 -0.01591 0.00000 0.00000 0.00000 -0.06112
|
|
88 9D 0 0.00000 0.12831 -0.43195 0.06690 0.00000
|
|
89 9D+1 0.35121 0.00000 0.00000 0.00000 -0.65318
|
|
90 9D-1 0.00000 -0.65849 0.46957 -0.10569 0.00000
|
|
91 9D+2 0.00000 0.54056 -0.25455 -0.04828 0.00000
|
|
92 9D-2 -0.37283 0.00000 0.00000 0.00000 -0.71828
|
|
56 57 58 59 60
|
|
(A1)--V (B2)--V (A2)--V (B2)--V (A1)--V
|
|
Eigenvalues -- 2.77098 2.81152 2.88349 3.65202 3.73675
|
|
1 1 O 1S -0.01361 0.00000 0.00000 0.00000 0.02101
|
|
2 2S 0.58570 0.00000 0.00000 0.00000 -0.34604
|
|
3 3S 0.21507 0.00000 0.00000 0.00000 -0.18300
|
|
4 4S 3.80422 0.00000 0.00000 0.00000 1.07616
|
|
5 5S 0.65045 0.00000 0.00000 0.00000 2.04854
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.02474 0.00000 0.10410 0.00000
|
|
8 6PZ -0.05456 0.00000 0.00000 0.00000 -0.20207
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 -0.72979 0.00000 -0.36639 0.00000
|
|
11 7PZ -0.33752 0.00000 0.00000 0.00000 0.21940
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 -0.57770 0.00000 -1.13485 0.00000
|
|
14 8PZ 2.62118 0.00000 0.00000 0.00000 -0.18887
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.11549 0.00000 0.16902 0.00000
|
|
17 9PZ 0.32505 0.00000 0.00000 0.00000 -0.31978
|
|
18 10D 0 0.00107 0.00000 0.00000 0.00000 -0.01968
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 -0.03126 0.00000 -0.10261 0.00000
|
|
21 10D+2 0.00669 0.00000 0.00000 0.00000 -0.06949
|
|
22 10D-2 0.00000 0.00000 0.00614 0.00000 0.00000
|
|
23 11D 0 -1.20119 0.00000 0.00000 0.00000 0.02565
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.95031 0.00000 -0.27624 0.00000
|
|
26 11D+2 -1.06979 0.00000 0.00000 0.00000 -0.39001
|
|
27 11D-2 0.00000 0.00000 -1.43934 0.00000 0.00000
|
|
28 12D 0 -1.55206 0.00000 0.00000 0.00000 -0.68429
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 2.03580 0.00000 0.13662 0.00000
|
|
31 12D+2 -0.45238 0.00000 0.00000 0.00000 -0.72989
|
|
32 12D-2 0.00000 0.00000 -1.84356 0.00000 0.00000
|
|
33 13F 0 -0.02920 0.00000 0.00000 0.00000 -0.05020
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.05461 0.00000 -0.09530 0.00000
|
|
36 13F+2 0.04314 0.00000 0.00000 0.00000 -0.11526
|
|
37 13F-2 0.00000 0.00000 -0.09023 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.09854 0.00000 0.08106 0.00000
|
|
40 14F 0 0.65457 0.00000 0.00000 0.00000 0.57046
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 -1.93836 0.00000 0.63884 0.00000
|
|
43 14F+2 -0.23234 0.00000 0.00000 0.00000 0.83678
|
|
44 14F-2 0.00000 0.00000 1.67166 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 -0.96125 0.00000 -0.30993 0.00000
|
|
47 2 H 1S 0.13599 -0.23360 0.00000 -0.90207 -0.98425
|
|
48 2S -1.25908 4.23001 0.00000 1.55387 0.03510
|
|
49 3S -0.91850 1.04557 0.00000 -1.24439 -1.31105
|
|
50 4S -0.03614 0.06686 0.00000 -0.03293 -0.04153
|
|
51 5PX 0.00000 0.00000 -0.02546 0.00000 0.00000
|
|
52 5PY 0.05363 -0.14865 0.00000 -0.36460 -0.15713
|
|
53 5PZ 0.04742 0.07693 0.00000 0.20459 0.29647
|
|
54 6PX 0.00000 0.00000 2.64970 0.00000 0.00000
|
|
55 6PY -0.32313 -2.65777 0.00000 0.35561 -0.37632
|
|
56 6PZ -2.34111 -1.14232 0.00000 0.60521 -0.63472
|
|
57 7PX 0.00000 0.00000 0.84521 0.00000 0.00000
|
|
58 7PY 0.07215 -0.77542 0.00000 0.41200 -0.16941
|
|
59 7PZ -0.91119 -0.44828 0.00000 0.20207 -0.12558
|
|
60 8D 0 -0.03042 -0.13974 0.00000 -0.20852 0.03891
|
|
61 8D+1 0.00000 0.00000 0.04031 0.00000 0.00000
|
|
62 8D-1 -0.02420 -0.03989 0.00000 0.07396 0.16354
|
|
63 8D+2 -0.00935 -0.10401 0.00000 0.23831 0.23942
|
|
64 8D-2 0.00000 0.00000 -0.09482 0.00000 0.00000
|
|
65 9D 0 -0.78093 -1.07891 0.00000 0.26181 -0.13735
|
|
66 9D+1 0.00000 0.00000 0.70020 0.00000 0.00000
|
|
67 9D-1 0.64415 -0.07440 0.00000 -0.21316 -0.12213
|
|
68 9D+2 -0.29250 -0.45716 0.00000 0.15846 -0.25214
|
|
69 9D-2 0.00000 0.00000 -0.88117 0.00000 0.00000
|
|
70 3 H 1S 0.13599 0.23360 0.00000 0.90207 -0.98425
|
|
71 2S -1.25908 -4.23001 0.00000 -1.55387 0.03510
|
|
72 3S -0.91850 -1.04557 0.00000 1.24439 -1.31105
|
|
73 4S -0.03614 -0.06686 0.00000 0.03293 -0.04153
|
|
74 5PX 0.00000 0.00000 0.02546 0.00000 0.00000
|
|
75 5PY -0.05363 -0.14865 0.00000 -0.36460 0.15713
|
|
76 5PZ 0.04742 -0.07693 0.00000 -0.20459 0.29647
|
|
77 6PX 0.00000 0.00000 -2.64970 0.00000 0.00000
|
|
78 6PY 0.32313 -2.65777 0.00000 0.35561 0.37632
|
|
79 6PZ -2.34111 1.14232 0.00000 -0.60521 -0.63472
|
|
80 7PX 0.00000 0.00000 -0.84521 0.00000 0.00000
|
|
81 7PY -0.07215 -0.77542 0.00000 0.41200 0.16941
|
|
82 7PZ -0.91119 0.44828 0.00000 -0.20207 -0.12558
|
|
83 8D 0 -0.03042 0.13974 0.00000 0.20852 0.03891
|
|
84 8D+1 0.00000 0.00000 -0.04031 0.00000 0.00000
|
|
85 8D-1 0.02420 -0.03989 0.00000 0.07396 -0.16354
|
|
86 8D+2 -0.00935 0.10401 0.00000 -0.23831 0.23942
|
|
87 8D-2 0.00000 0.00000 -0.09482 0.00000 0.00000
|
|
88 9D 0 -0.78093 1.07891 0.00000 -0.26181 -0.13735
|
|
89 9D+1 0.00000 0.00000 -0.70020 0.00000 0.00000
|
|
90 9D-1 -0.64415 -0.07440 0.00000 -0.21316 0.12213
|
|
91 9D+2 -0.29250 0.45716 0.00000 -0.15846 -0.25214
|
|
92 9D-2 0.00000 0.00000 -0.88117 0.00000 0.00000
|
|
61 62 63 64 65
|
|
(A2)--V (B1)--V (A1)--V (B2)--V (B1)--V
|
|
Eigenvalues -- 4.01858 4.08128 4.15795 4.24772 4.28169
|
|
1 1 O 1S 0.00000 0.00000 -0.01239 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 -0.14917 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 -0.04391 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 -1.36522 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 -0.64423 0.00000 0.00000
|
|
6 6PX 0.00000 0.92860 0.00000 0.00000 0.05598
|
|
7 6PY 0.00000 0.00000 0.00000 0.11212 0.00000
|
|
8 6PZ 0.00000 0.00000 -0.07859 0.00000 0.00000
|
|
9 7PX 0.00000 -0.74528 0.00000 0.00000 0.08921
|
|
10 7PY 0.00000 0.00000 0.00000 -0.69738 0.00000
|
|
11 7PZ 0.00000 0.00000 0.27267 0.00000 0.00000
|
|
12 8PX 0.00000 0.38346 0.00000 0.00000 1.48890
|
|
13 8PY 0.00000 0.00000 0.00000 3.41951 0.00000
|
|
14 8PZ 0.00000 0.00000 1.69847 0.00000 0.00000
|
|
15 9PX 0.00000 -0.19653 0.00000 0.00000 0.13209
|
|
16 9PY 0.00000 0.00000 0.00000 0.39400 0.00000
|
|
17 9PZ 0.00000 0.00000 0.32005 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 -0.03294 0.00000 0.00000
|
|
19 10D+1 0.00000 0.05393 0.00000 0.00000 -0.01809
|
|
20 10D-1 0.00000 0.00000 0.00000 0.06756 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00717 0.00000 0.00000
|
|
22 10D-2 -0.01439 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 -0.35200 0.00000 0.00000
|
|
24 11D+1 0.00000 -0.34240 0.00000 0.00000 -0.36243
|
|
25 11D-1 0.00000 0.00000 0.00000 0.11690 0.00000
|
|
26 11D+2 0.00000 0.00000 0.18584 0.00000 0.00000
|
|
27 11D-2 -0.23377 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 -0.90660 0.00000 0.00000
|
|
29 12D+1 0.00000 -0.00099 0.00000 0.00000 -0.61696
|
|
30 12D-1 0.00000 0.00000 0.00000 -1.30496 0.00000
|
|
31 12D+2 0.00000 0.00000 -0.66109 0.00000 0.00000
|
|
32 12D-2 0.21188 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 -0.05695 0.00000 0.00000
|
|
34 13F+1 0.00000 0.03202 0.00000 0.00000 -0.01481
|
|
35 13F-1 0.00000 0.00000 0.00000 -0.02725 0.00000
|
|
36 13F+2 0.00000 0.00000 -0.02172 0.00000 0.00000
|
|
37 13F-2 0.06933 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 -0.04820 0.00000 0.00000 -0.12930
|
|
39 13F-3 0.00000 0.00000 0.00000 0.05749 0.00000
|
|
40 14F 0 0.00000 0.00000 0.75591 0.00000 0.00000
|
|
41 14F+1 0.00000 -0.01993 0.00000 0.00000 0.57895
|
|
42 14F-1 0.00000 0.00000 0.00000 -0.17654 0.00000
|
|
43 14F+2 0.00000 0.00000 0.16153 0.00000 0.00000
|
|
44 14F-2 -0.20111 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 -0.18211 0.00000 0.00000 0.34076
|
|
46 14F-3 0.00000 0.00000 0.00000 -0.65696 0.00000
|
|
47 2 H 1S 0.00000 0.00000 -0.19494 0.05467 0.00000
|
|
48 2S 0.00000 0.00000 0.81816 -1.57581 0.00000
|
|
49 3S 0.00000 0.00000 0.45370 0.94257 0.00000
|
|
50 4S 0.00000 0.00000 0.01415 -0.01123 0.00000
|
|
51 5PX -0.28680 -0.00632 0.00000 0.00000 0.53932
|
|
52 5PY 0.00000 0.00000 0.14082 0.29463 0.00000
|
|
53 5PZ 0.00000 0.00000 0.09070 -0.02825 0.00000
|
|
54 6PX 0.25469 -0.21091 0.00000 0.00000 -0.98971
|
|
55 6PY 0.00000 0.00000 -1.00625 -1.24081 0.00000
|
|
56 6PZ 0.00000 0.00000 -0.51857 -0.28358 0.00000
|
|
57 7PX 0.10121 0.08967 0.00000 0.00000 -0.26237
|
|
58 7PY 0.00000 0.00000 -0.20334 -0.91261 0.00000
|
|
59 7PZ 0.00000 0.00000 -0.23825 -0.27891 0.00000
|
|
60 8D 0 0.00000 0.00000 0.46805 -0.37946 0.00000
|
|
61 8D+1 0.64171 -0.45316 0.00000 0.00000 0.49021
|
|
62 8D-1 0.00000 0.00000 0.35569 -0.63629 0.00000
|
|
63 8D+2 0.00000 0.00000 -0.61889 0.39372 0.00000
|
|
64 8D-2 0.43390 0.37493 0.00000 0.00000 0.60689
|
|
65 9D 0 0.00000 0.00000 -0.28341 -0.13580 0.00000
|
|
66 9D+1 -0.25800 0.17315 0.00000 0.00000 -0.18945
|
|
67 9D-1 0.00000 0.00000 -0.09534 0.02825 0.00000
|
|
68 9D+2 0.00000 0.00000 0.10195 -0.69856 0.00000
|
|
69 9D-2 -0.41159 -0.17400 0.00000 0.00000 0.22629
|
|
70 3 H 1S 0.00000 0.00000 -0.19494 -0.05467 0.00000
|
|
71 2S 0.00000 0.00000 0.81816 1.57581 0.00000
|
|
72 3S 0.00000 0.00000 0.45370 -0.94257 0.00000
|
|
73 4S 0.00000 0.00000 0.01415 0.01123 0.00000
|
|
74 5PX 0.28680 -0.00632 0.00000 0.00000 0.53932
|
|
75 5PY 0.00000 0.00000 -0.14082 0.29463 0.00000
|
|
76 5PZ 0.00000 0.00000 0.09070 0.02825 0.00000
|
|
77 6PX -0.25469 -0.21091 0.00000 0.00000 -0.98971
|
|
78 6PY 0.00000 0.00000 1.00625 -1.24081 0.00000
|
|
79 6PZ 0.00000 0.00000 -0.51857 0.28358 0.00000
|
|
80 7PX -0.10121 0.08967 0.00000 0.00000 -0.26237
|
|
81 7PY 0.00000 0.00000 0.20334 -0.91261 0.00000
|
|
82 7PZ 0.00000 0.00000 -0.23825 0.27891 0.00000
|
|
83 8D 0 0.00000 0.00000 0.46805 0.37946 0.00000
|
|
84 8D+1 -0.64171 -0.45316 0.00000 0.00000 0.49021
|
|
85 8D-1 0.00000 0.00000 -0.35569 -0.63629 0.00000
|
|
86 8D+2 0.00000 0.00000 -0.61889 -0.39372 0.00000
|
|
87 8D-2 0.43390 -0.37493 0.00000 0.00000 -0.60689
|
|
88 9D 0 0.00000 0.00000 -0.28341 0.13580 0.00000
|
|
89 9D+1 0.25800 0.17315 0.00000 0.00000 -0.18945
|
|
90 9D-1 0.00000 0.00000 0.09534 0.02825 0.00000
|
|
91 9D+2 0.00000 0.00000 0.10195 0.69856 0.00000
|
|
92 9D-2 -0.41159 0.17400 0.00000 0.00000 -0.22629
|
|
66 67 68 69 70
|
|
(A1)--V (A2)--V (B1)--V (B2)--V (A1)--V
|
|
Eigenvalues -- 4.37133 4.37650 4.40434 4.51868 4.72509
|
|
1 1 O 1S -0.02993 0.00000 0.00000 0.00000 0.01499
|
|
2 2S 0.08156 0.00000 0.00000 0.00000 0.49487
|
|
3 3S 0.09046 0.00000 0.00000 0.00000 0.31025
|
|
4 4S 2.83099 0.00000 0.00000 0.00000 10.54612
|
|
5 5S 0.80466 0.00000 0.00000 0.00000 4.43770
|
|
6 6PX 0.00000 0.00000 -0.31949 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 -0.39707 0.00000
|
|
8 6PZ 0.16436 0.00000 0.00000 0.00000 0.84666
|
|
9 7PX 0.00000 0.00000 0.64358 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 1.29868 0.00000
|
|
11 7PZ -0.02907 0.00000 0.00000 0.00000 -1.98938
|
|
12 8PX 0.00000 0.00000 2.17062 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 4.89682 0.00000
|
|
14 8PZ 1.75274 0.00000 0.00000 0.00000 -2.75448
|
|
15 9PX 0.00000 0.00000 0.17941 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.93011 0.00000
|
|
17 9PZ 0.13138 0.00000 0.00000 0.00000 -0.55194
|
|
18 10D 0 0.04337 0.00000 0.00000 0.00000 0.03960
|
|
19 10D+1 0.00000 0.00000 -0.00944 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 -0.07324 0.00000
|
|
21 10D+2 0.01219 0.00000 0.00000 0.00000 -0.12188
|
|
22 10D-2 0.00000 0.01355 0.00000 0.00000 0.00000
|
|
23 11D 0 -0.97327 0.00000 0.00000 0.00000 -0.12526
|
|
24 11D+1 0.00000 0.00000 -0.01550 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 -0.19433 0.00000
|
|
26 11D+2 -0.79693 0.00000 0.00000 0.00000 -0.11171
|
|
27 11D-2 0.00000 -0.40629 0.00000 0.00000 0.00000
|
|
28 12D 0 -1.43348 0.00000 0.00000 0.00000 0.33616
|
|
29 12D+1 0.00000 0.00000 -0.88496 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 -1.17176 0.00000
|
|
31 12D+2 -1.00184 0.00000 0.00000 0.00000 -0.27006
|
|
32 12D-2 0.00000 -1.21486 0.00000 0.00000 0.00000
|
|
33 13F 0 0.11740 0.00000 0.00000 0.00000 -0.00391
|
|
34 13F+1 0.00000 0.00000 0.09919 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 -0.11357 0.00000
|
|
36 13F+2 0.02466 0.00000 0.00000 0.00000 0.10776
|
|
37 13F-2 0.00000 0.18686 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 -0.10636 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 -0.11801 0.00000
|
|
40 14F 0 0.30977 0.00000 0.00000 0.00000 0.04632
|
|
41 14F+1 0.00000 0.00000 -0.23080 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.21319 0.00000
|
|
43 14F+2 0.12058 0.00000 0.00000 0.00000 -0.17736
|
|
44 14F-2 0.00000 0.21504 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 -0.36181 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.16841 0.00000
|
|
47 2 H 1S -0.09382 0.00000 0.00000 0.30609 0.39411
|
|
48 2S -0.94513 0.00000 0.00000 -3.89805 -4.11988
|
|
49 3S -0.78908 0.00000 0.00000 -2.45820 -3.67770
|
|
50 4S -0.03448 0.00000 0.00000 -0.32718 -0.16242
|
|
51 5PX 0.00000 -0.84326 0.79392 0.00000 0.00000
|
|
52 5PY 0.42944 0.00000 0.00000 0.32663 -0.66193
|
|
53 5PZ 0.53193 0.00000 0.00000 0.90842 0.21648
|
|
54 6PX 0.00000 1.70666 -1.58164 0.00000 0.00000
|
|
55 6PY -0.83659 0.00000 0.00000 0.52253 2.52794
|
|
56 6PZ -2.16504 0.00000 0.00000 -2.16771 -1.56621
|
|
57 7PX 0.00000 0.28545 -0.35263 0.00000 0.00000
|
|
58 7PY 0.04475 0.00000 0.00000 0.10062 0.97614
|
|
59 7PZ -0.54620 0.00000 0.00000 -0.92237 -0.65151
|
|
60 8D 0 -0.68843 0.00000 0.00000 0.02197 0.00095
|
|
61 8D+1 0.00000 0.11280 -0.52243 0.00000 0.00000
|
|
62 8D-1 0.22408 0.00000 0.00000 0.19694 0.34777
|
|
63 8D+2 -0.36135 0.00000 0.00000 0.12738 -0.00283
|
|
64 8D-2 0.00000 -0.54205 -0.13110 0.00000 0.00000
|
|
65 9D 0 -0.41306 0.00000 0.00000 -0.41580 0.08418
|
|
66 9D+1 0.00000 0.48267 -0.25662 0.00000 0.00000
|
|
67 9D-1 0.16838 0.00000 0.00000 0.61976 0.47049
|
|
68 9D+2 -0.01585 0.00000 0.00000 -0.36280 0.43269
|
|
69 9D-2 0.00000 -0.20952 0.47496 0.00000 0.00000
|
|
70 3 H 1S -0.09382 0.00000 0.00000 -0.30609 0.39411
|
|
71 2S -0.94513 0.00000 0.00000 3.89805 -4.11988
|
|
72 3S -0.78908 0.00000 0.00000 2.45820 -3.67770
|
|
73 4S -0.03448 0.00000 0.00000 0.32718 -0.16242
|
|
74 5PX 0.00000 0.84326 0.79392 0.00000 0.00000
|
|
75 5PY -0.42944 0.00000 0.00000 0.32663 0.66193
|
|
76 5PZ 0.53193 0.00000 0.00000 -0.90842 0.21648
|
|
77 6PX 0.00000 -1.70666 -1.58164 0.00000 0.00000
|
|
78 6PY 0.83659 0.00000 0.00000 0.52253 -2.52794
|
|
79 6PZ -2.16504 0.00000 0.00000 2.16771 -1.56621
|
|
80 7PX 0.00000 -0.28545 -0.35263 0.00000 0.00000
|
|
81 7PY -0.04475 0.00000 0.00000 0.10062 -0.97614
|
|
82 7PZ -0.54620 0.00000 0.00000 0.92237 -0.65151
|
|
83 8D 0 -0.68843 0.00000 0.00000 -0.02197 0.00095
|
|
84 8D+1 0.00000 -0.11280 -0.52243 0.00000 0.00000
|
|
85 8D-1 -0.22408 0.00000 0.00000 0.19694 -0.34777
|
|
86 8D+2 -0.36135 0.00000 0.00000 -0.12738 -0.00283
|
|
87 8D-2 0.00000 -0.54205 0.13110 0.00000 0.00000
|
|
88 9D 0 -0.41306 0.00000 0.00000 0.41580 0.08418
|
|
89 9D+1 0.00000 -0.48267 -0.25662 0.00000 0.00000
|
|
90 9D-1 -0.16838 0.00000 0.00000 0.61976 -0.47049
|
|
91 9D+2 -0.01585 0.00000 0.00000 0.36280 0.43269
|
|
92 9D-2 0.00000 -0.20952 -0.47496 0.00000 0.00000
|
|
71 72 73 74 75
|
|
(B2)--V (A2)--V (B2)--V (B2)--V (A1)--V
|
|
Eigenvalues -- 4.84237 5.14413 5.15091 5.24340 5.31867
|
|
1 1 O 1S 0.00000 0.00000 0.00000 0.00000 -0.08922
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 1.42597
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.86091
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 5.77468
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 1.58603
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.68901 0.00000 -0.00983 0.47753 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 -0.25555
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY -0.36481 0.00000 -2.85371 -2.29058 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 -1.45342
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 4.06602 0.00000 -3.01584 -2.56657 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 -1.54032
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.12750 0.00000 -0.46178 -0.43777 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 -0.13738
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 -0.03151
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.14130 0.00000 -0.20004 -0.04296 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.19251
|
|
22 10D-2 0.00000 -0.03107 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.28750
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 -0.41570 0.00000 1.61515 -0.63627 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 -0.26250
|
|
27 11D-2 0.00000 1.79323 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.12859
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 -1.34230 0.00000 0.73037 -0.55493 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.05386
|
|
32 12D-2 0.00000 0.77968 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.22607
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 -0.01702 0.00000 -0.24841 -0.23598 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.43884
|
|
37 13F-2 0.00000 0.15118 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 -0.12516 0.00000 0.20769 0.08923 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 -0.44345
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 -0.01575 0.00000 -0.32095 1.74389 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 -0.64419
|
|
44 14F-2 0.00000 -1.30699 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 -0.24682 0.00000 -0.37425 0.37382 0.00000
|
|
47 2 H 1S -0.19477 0.00000 -0.37780 -0.83970 0.58551
|
|
48 2S -2.05736 0.00000 6.11975 2.33544 -3.33356
|
|
49 3S 0.14811 0.00000 3.61184 2.81892 -1.33950
|
|
50 4S 0.08199 0.00000 0.26991 0.24380 -0.05336
|
|
51 5PX 0.00000 -0.48690 0.00000 0.00000 0.00000
|
|
52 5PY 0.70773 0.00000 -0.11169 0.43462 0.25029
|
|
53 5PZ -0.00171 0.00000 0.32112 0.04509 0.00554
|
|
54 6PX 0.00000 -1.58191 0.00000 0.00000 0.00000
|
|
55 6PY -1.30461 0.00000 -3.71422 -0.64556 1.78712
|
|
56 6PZ -0.55953 0.00000 1.23453 2.72192 -1.20386
|
|
57 7PX 0.00000 -0.18646 0.00000 0.00000 0.00000
|
|
58 7PY -0.41158 0.00000 -1.14520 -0.73948 0.30678
|
|
59 7PZ 0.05280 0.00000 0.45079 0.80614 -0.25838
|
|
60 8D 0 -0.42329 0.00000 -0.38740 0.90499 0.02791
|
|
61 8D+1 0.00000 -0.77217 0.00000 0.00000 0.00000
|
|
62 8D-1 0.44680 0.00000 -0.79668 -0.39704 0.84247
|
|
63 8D+2 -0.13886 0.00000 -1.00383 -0.00604 0.63198
|
|
64 8D-2 0.00000 0.83727 0.00000 0.00000 0.00000
|
|
65 9D 0 -0.13602 0.00000 -0.32352 0.39277 -0.07278
|
|
66 9D+1 0.00000 -0.13736 0.00000 0.00000 0.00000
|
|
67 9D-1 -0.40478 0.00000 -0.22428 -0.55479 0.12460
|
|
68 9D+2 -0.62255 0.00000 -0.47686 -0.08804 0.02913
|
|
69 9D-2 0.00000 0.23367 0.00000 0.00000 0.00000
|
|
70 3 H 1S 0.19477 0.00000 0.37780 0.83970 0.58551
|
|
71 2S 2.05736 0.00000 -6.11975 -2.33544 -3.33356
|
|
72 3S -0.14811 0.00000 -3.61184 -2.81892 -1.33950
|
|
73 4S -0.08199 0.00000 -0.26991 -0.24380 -0.05336
|
|
74 5PX 0.00000 0.48690 0.00000 0.00000 0.00000
|
|
75 5PY 0.70773 0.00000 -0.11169 0.43462 -0.25029
|
|
76 5PZ 0.00171 0.00000 -0.32112 -0.04509 0.00554
|
|
77 6PX 0.00000 1.58191 0.00000 0.00000 0.00000
|
|
78 6PY -1.30461 0.00000 -3.71422 -0.64556 -1.78712
|
|
79 6PZ 0.55953 0.00000 -1.23453 -2.72192 -1.20386
|
|
80 7PX 0.00000 0.18646 0.00000 0.00000 0.00000
|
|
81 7PY -0.41158 0.00000 -1.14520 -0.73948 -0.30678
|
|
82 7PZ -0.05280 0.00000 -0.45079 -0.80614 -0.25838
|
|
83 8D 0 0.42329 0.00000 0.38740 -0.90499 0.02791
|
|
84 8D+1 0.00000 0.77217 0.00000 0.00000 0.00000
|
|
85 8D-1 0.44680 0.00000 -0.79668 -0.39704 -0.84247
|
|
86 8D+2 0.13886 0.00000 1.00383 0.00604 0.63198
|
|
87 8D-2 0.00000 0.83727 0.00000 0.00000 0.00000
|
|
88 9D 0 0.13602 0.00000 0.32352 -0.39277 -0.07278
|
|
89 9D+1 0.00000 0.13736 0.00000 0.00000 0.00000
|
|
90 9D-1 -0.40478 0.00000 -0.22428 -0.55479 -0.12460
|
|
91 9D+2 0.62255 0.00000 0.47686 0.08804 0.02913
|
|
92 9D-2 0.00000 0.23367 0.00000 0.00000 0.00000
|
|
76 77 78 79 80
|
|
(B1)--V (A1)--V (A1)--V (B2)--V (B1)--V
|
|
Eigenvalues -- 5.51964 5.65546 6.17917 6.51142 6.70857
|
|
1 1 O 1S 0.00000 -0.11466 -0.12826 0.00000 0.00000
|
|
2 2S 0.00000 0.04584 -0.16627 0.00000 0.00000
|
|
3 3S 0.00000 0.02954 0.01449 0.00000 0.00000
|
|
4 4S 0.00000 10.15298 9.96816 0.00000 0.00000
|
|
5 5S 0.00000 1.77724 1.98508 0.00000 0.00000
|
|
6 6PX -0.80928 0.00000 0.00000 0.00000 0.02426
|
|
7 6PY 0.00000 0.00000 0.00000 0.80255 0.00000
|
|
8 6PZ 0.00000 0.23601 0.96494 0.00000 0.00000
|
|
9 7PX 1.90597 0.00000 0.00000 0.00000 -0.07280
|
|
10 7PY 0.00000 0.00000 0.00000 -3.34857 0.00000
|
|
11 7PZ 0.00000 -1.39576 -3.06737 0.00000 0.00000
|
|
12 8PX 1.72171 0.00000 0.00000 0.00000 -0.32203
|
|
13 8PY 0.00000 0.00000 0.00000 -7.43926 0.00000
|
|
14 8PZ 0.00000 -3.27319 -4.62772 0.00000 0.00000
|
|
15 9PX 0.11861 0.00000 0.00000 0.00000 -0.00834
|
|
16 9PY 0.00000 0.00000 0.00000 -0.77301 0.00000
|
|
17 9PZ 0.00000 -0.14146 -0.22800 0.00000 0.00000
|
|
18 10D 0 0.00000 -0.03882 0.04756 0.00000 0.00000
|
|
19 10D+1 -0.00809 0.00000 0.00000 0.00000 -0.13246
|
|
20 10D-1 0.00000 0.00000 0.00000 -0.18987 0.00000
|
|
21 10D+2 0.00000 0.04341 0.09395 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 -1.18627 1.25682 0.00000 0.00000
|
|
24 11D+1 -1.19410 0.00000 0.00000 0.00000 0.12626
|
|
25 11D-1 0.00000 0.00000 0.00000 2.09622 0.00000
|
|
26 11D+2 0.00000 -1.98880 -0.47688 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 -0.36282 0.83695 0.00000 0.00000
|
|
29 12D+1 -0.65884 0.00000 0.00000 0.00000 0.34428
|
|
30 12D-1 0.00000 0.00000 0.00000 2.44906 0.00000
|
|
31 12D+2 0.00000 -1.37349 -0.81828 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 -0.26224 0.21154 0.00000 0.00000
|
|
34 13F+1 -0.06694 0.00000 0.00000 0.00000 1.14828
|
|
35 13F-1 0.00000 0.00000 0.00000 0.35519 0.00000
|
|
36 13F+2 0.00000 -0.05026 -0.24975 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.18900 0.00000 0.00000 0.00000 0.45115
|
|
39 13F-3 0.00000 0.00000 0.00000 -0.68204 0.00000
|
|
40 14F 0 0.00000 1.19065 -0.47482 0.00000 0.00000
|
|
41 14F+1 0.41191 0.00000 0.00000 0.00000 -0.69094
|
|
42 14F-1 0.00000 0.00000 0.00000 -0.59825 0.00000
|
|
43 14F+2 0.00000 0.98446 0.62925 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 -0.86481 0.00000 0.00000 0.00000 -0.21862
|
|
46 14F-3 0.00000 0.00000 0.00000 0.80337 0.00000
|
|
47 2 H 1S 0.00000 -0.66733 -0.27283 0.37263 0.00000
|
|
48 2S 0.00000 -5.96678 -5.84926 7.94919 0.00000
|
|
49 3S 0.00000 -1.08169 -1.22032 3.96095 0.00000
|
|
50 4S 0.00000 -0.06662 -0.07838 0.34819 0.00000
|
|
51 5PX -0.28736 0.00000 0.00000 0.00000 -0.02822
|
|
52 5PY 0.00000 0.16063 0.77204 -0.60102 0.00000
|
|
53 5PZ 0.00000 -0.92998 -0.13234 0.40739 0.00000
|
|
54 6PX -1.52915 0.00000 0.00000 0.00000 0.23312
|
|
55 6PY 0.00000 0.86425 1.94562 -1.85973 0.00000
|
|
56 6PZ 0.00000 -1.76775 -0.28082 1.67789 0.00000
|
|
57 7PX -0.22441 0.00000 0.00000 0.00000 0.03652
|
|
58 7PY 0.00000 0.03443 0.17898 -0.91528 0.00000
|
|
59 7PZ 0.00000 -0.13100 -0.04613 0.55145 0.00000
|
|
60 8D 0 0.00000 -0.60134 0.50052 0.11609 0.00000
|
|
61 8D+1 -0.53147 0.00000 0.00000 0.00000 0.06925
|
|
62 8D-1 0.00000 0.70441 0.00048 -0.45123 0.00000
|
|
63 8D+2 0.00000 -0.18183 0.60928 -0.17071 0.00000
|
|
64 8D-2 0.84328 0.00000 0.00000 0.00000 0.00676
|
|
65 9D 0 0.00000 -0.04103 -0.01890 -0.01393 0.00000
|
|
66 9D+1 -0.19304 0.00000 0.00000 0.00000 -0.14891
|
|
67 9D-1 0.00000 -0.11434 -0.13198 -0.02566 0.00000
|
|
68 9D+2 0.00000 -0.17910 -0.02687 -0.06882 0.00000
|
|
69 9D-2 0.24053 0.00000 0.00000 0.00000 -0.17765
|
|
70 3 H 1S 0.00000 -0.66733 -0.27283 -0.37263 0.00000
|
|
71 2S 0.00000 -5.96678 -5.84926 -7.94919 0.00000
|
|
72 3S 0.00000 -1.08169 -1.22032 -3.96095 0.00000
|
|
73 4S 0.00000 -0.06662 -0.07838 -0.34819 0.00000
|
|
74 5PX -0.28736 0.00000 0.00000 0.00000 -0.02822
|
|
75 5PY 0.00000 -0.16063 -0.77204 -0.60102 0.00000
|
|
76 5PZ 0.00000 -0.92998 -0.13234 -0.40739 0.00000
|
|
77 6PX -1.52915 0.00000 0.00000 0.00000 0.23312
|
|
78 6PY 0.00000 -0.86425 -1.94562 -1.85973 0.00000
|
|
79 6PZ 0.00000 -1.76775 -0.28082 -1.67789 0.00000
|
|
80 7PX -0.22441 0.00000 0.00000 0.00000 0.03652
|
|
81 7PY 0.00000 -0.03443 -0.17898 -0.91528 0.00000
|
|
82 7PZ 0.00000 -0.13100 -0.04613 -0.55145 0.00000
|
|
83 8D 0 0.00000 -0.60134 0.50052 -0.11609 0.00000
|
|
84 8D+1 -0.53147 0.00000 0.00000 0.00000 0.06925
|
|
85 8D-1 0.00000 -0.70441 -0.00048 -0.45123 0.00000
|
|
86 8D+2 0.00000 -0.18183 0.60928 0.17071 0.00000
|
|
87 8D-2 -0.84328 0.00000 0.00000 0.00000 -0.00676
|
|
88 9D 0 0.00000 -0.04103 -0.01890 0.01393 0.00000
|
|
89 9D+1 -0.19304 0.00000 0.00000 0.00000 -0.14891
|
|
90 9D-1 0.00000 0.11434 0.13198 -0.02566 0.00000
|
|
91 9D+2 0.00000 -0.17910 -0.02687 0.06882 0.00000
|
|
92 9D-2 -0.24053 0.00000 0.00000 0.00000 0.17765
|
|
81 82 83 84 85
|
|
(A1)--V (B1)--V (B1)--V (B2)--V (A2)--V
|
|
Eigenvalues -- 6.90019 7.12966 7.25051 7.28966 7.31058
|
|
1 1 O 1S 0.08782 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.24159 0.00000 0.00000 0.00000 0.00000
|
|
3 3S -0.09516 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.98287 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.30822 0.00000 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 0.23745 -0.03315 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.50153 0.00000
|
|
8 6PZ -0.20806 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 -0.68901 0.08376 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 -1.65697 0.00000
|
|
11 7PZ 0.50565 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.60211 1.36866 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 -0.77920 0.00000
|
|
14 8PZ -0.65055 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.22949 0.04073 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.09847 0.00000
|
|
17 9PZ -0.08016 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 -0.20559 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 -0.44129 1.14732 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 -0.22035 0.00000
|
|
21 10D+2 0.01144 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.10725
|
|
23 11D 0 -0.47003 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.78989 -0.91103 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 1.01717 0.00000
|
|
26 11D+2 -0.19022 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 -0.75474
|
|
28 12D 0 0.29841 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 -0.44078 -0.11288 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.67496 0.00000
|
|
31 12D+2 -0.16049 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.46356
|
|
33 13F 0 0.93870 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 -0.47576 -0.04674 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.74168 0.00000
|
|
36 13F+2 -0.72031 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 1.34078
|
|
38 13F+3 0.00000 1.10669 0.48471 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 1.01573 0.00000
|
|
40 14F 0 -0.33398 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 0.12995 0.10178 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 -0.61710 0.00000
|
|
43 14F+2 0.34887 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 -0.37491
|
|
45 14F+3 0.00000 -0.37312 -0.39731 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 -0.37206 0.00000
|
|
47 2 H 1S 0.17447 0.00000 0.00000 0.45681 0.00000
|
|
48 2S -0.62368 0.00000 0.00000 1.93002 0.00000
|
|
49 3S -0.22051 0.00000 0.00000 0.61001 0.00000
|
|
50 4S -0.01230 0.00000 0.00000 0.00985 0.00000
|
|
51 5PX 0.00000 0.39735 0.12498 0.00000 0.45941
|
|
52 5PY -0.39215 0.00000 0.00000 -0.20056 0.00000
|
|
53 5PZ -0.12221 0.00000 0.00000 0.49458 0.00000
|
|
54 6PX 0.00000 -0.16214 -0.71790 0.00000 -0.18999
|
|
55 6PY 0.30700 0.00000 0.00000 -0.81753 0.00000
|
|
56 6PZ -0.19477 0.00000 0.00000 -0.04647 0.00000
|
|
57 7PX 0.00000 -0.25518 -0.21338 0.00000 -0.23995
|
|
58 7PY 0.10920 0.00000 0.00000 -0.39271 0.00000
|
|
59 7PZ 0.06055 0.00000 0.00000 -0.11279 0.00000
|
|
60 8D 0 -0.29550 0.00000 0.00000 0.33281 0.00000
|
|
61 8D+1 0.00000 0.25114 0.10295 0.00000 0.34903
|
|
62 8D-1 0.19345 0.00000 0.00000 -0.15073 0.00000
|
|
63 8D+2 -0.25974 0.00000 0.00000 0.12128 0.00000
|
|
64 8D-2 0.00000 -0.39698 -0.01734 0.00000 -0.41697
|
|
65 9D 0 -0.00123 0.00000 0.00000 -0.37067 0.00000
|
|
66 9D+1 0.00000 -0.07326 -0.26433 0.00000 -0.09398
|
|
67 9D-1 -0.01604 0.00000 0.00000 -0.04595 0.00000
|
|
68 9D+2 0.21835 0.00000 0.00000 -0.10809 0.00000
|
|
69 9D-2 0.00000 0.09916 0.25834 0.00000 0.12470
|
|
70 3 H 1S 0.17447 0.00000 0.00000 -0.45681 0.00000
|
|
71 2S -0.62368 0.00000 0.00000 -1.93002 0.00000
|
|
72 3S -0.22051 0.00000 0.00000 -0.61001 0.00000
|
|
73 4S -0.01230 0.00000 0.00000 -0.00985 0.00000
|
|
74 5PX 0.00000 0.39735 0.12498 0.00000 -0.45941
|
|
75 5PY 0.39215 0.00000 0.00000 -0.20056 0.00000
|
|
76 5PZ -0.12221 0.00000 0.00000 -0.49458 0.00000
|
|
77 6PX 0.00000 -0.16214 -0.71790 0.00000 0.18999
|
|
78 6PY -0.30700 0.00000 0.00000 -0.81753 0.00000
|
|
79 6PZ -0.19477 0.00000 0.00000 0.04647 0.00000
|
|
80 7PX 0.00000 -0.25518 -0.21338 0.00000 0.23995
|
|
81 7PY -0.10920 0.00000 0.00000 -0.39271 0.00000
|
|
82 7PZ 0.06055 0.00000 0.00000 0.11279 0.00000
|
|
83 8D 0 -0.29550 0.00000 0.00000 -0.33281 0.00000
|
|
84 8D+1 0.00000 0.25114 0.10295 0.00000 -0.34903
|
|
85 8D-1 -0.19345 0.00000 0.00000 -0.15073 0.00000
|
|
86 8D+2 -0.25974 0.00000 0.00000 -0.12128 0.00000
|
|
87 8D-2 0.00000 0.39698 0.01734 0.00000 -0.41697
|
|
88 9D 0 -0.00123 0.00000 0.00000 0.37067 0.00000
|
|
89 9D+1 0.00000 -0.07326 -0.26433 0.00000 0.09398
|
|
90 9D-1 0.01604 0.00000 0.00000 -0.04595 0.00000
|
|
91 9D+2 0.21835 0.00000 0.00000 0.10809 0.00000
|
|
92 9D-2 0.00000 -0.09916 -0.25834 0.00000 0.12470
|
|
86 87 88 89 90
|
|
(A1)--V (A2)--V (A1)--V (A1)--V (B2)--V
|
|
Eigenvalues -- 7.33154 7.35304 7.52668 7.88919 7.92187
|
|
1 1 O 1S 0.05771 0.00000 0.31868 0.04346 0.00000
|
|
2 2S -0.09690 0.00000 0.82084 -0.36024 0.00000
|
|
3 3S -0.27131 0.00000 -0.36419 -0.47651 0.00000
|
|
4 4S 0.70092 0.00000 -0.96813 2.81449 0.00000
|
|
5 5S 0.39150 0.00000 0.23897 0.22979 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.64955
|
|
8 6PZ 0.25510 0.00000 -0.13333 0.13765 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 -1.97230
|
|
11 7PZ -0.44493 0.00000 0.52175 0.07664 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 -2.92723
|
|
14 8PZ -1.09044 0.00000 1.30002 0.06936 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 -0.20364
|
|
17 9PZ 0.03004 0.00000 0.09317 0.10526 0.00000
|
|
18 10D 0 -1.12944 0.00000 0.05729 0.53814 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 -0.59864
|
|
21 10D+2 0.41683 0.00000 0.58510 1.03234 0.00000
|
|
22 10D-2 0.00000 -1.26159 0.00000 0.00000 0.00000
|
|
23 11D 0 1.29247 0.00000 0.02785 -1.36715 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 2.49936
|
|
26 11D+2 -0.19932 0.00000 0.25399 -1.87285 0.00000
|
|
27 11D-2 0.00000 1.37054 0.00000 0.00000 0.00000
|
|
28 12D 0 0.17345 0.00000 -0.46294 -0.51643 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.78743
|
|
31 12D+2 0.42696 0.00000 0.20110 -0.51145 0.00000
|
|
32 12D-2 0.00000 0.24498 0.00000 0.00000 0.00000
|
|
33 13F 0 -0.02807 0.00000 -0.73780 0.39842 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 -1.07575
|
|
36 13F+2 0.25776 0.00000 -0.91119 0.40448 0.00000
|
|
37 13F-2 0.00000 0.09734 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.29692
|
|
40 14F 0 -0.20935 0.00000 0.22317 0.60374 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 -0.41406
|
|
43 14F+2 -0.04112 0.00000 0.05522 0.49749 0.00000
|
|
44 14F-2 0.00000 -0.49382 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.02893
|
|
47 2 H 1S -0.21005 0.00000 0.54431 -0.78253 1.13311
|
|
48 2S -0.07325 0.00000 0.82228 -1.22549 3.12362
|
|
49 3S -0.26955 0.00000 -0.36591 -0.15668 1.36904
|
|
50 4S -0.03306 0.00000 -0.01781 -0.01386 0.10684
|
|
51 5PX 0.00000 -0.04687 0.00000 0.00000 0.00000
|
|
52 5PY 0.11809 0.00000 -0.46728 -0.01790 -0.91143
|
|
53 5PZ 0.02513 0.00000 0.63824 -0.46542 0.30561
|
|
54 6PX 0.00000 -0.91096 0.00000 0.00000 0.00000
|
|
55 6PY 0.39676 0.00000 0.05029 -0.57353 -0.77605
|
|
56 6PZ 0.56646 0.00000 -0.54388 -0.90258 0.24827
|
|
57 7PX 0.00000 -0.19452 0.00000 0.00000 0.00000
|
|
58 7PY 0.22089 0.00000 0.12870 -0.07157 -0.34636
|
|
59 7PZ -0.00436 0.00000 -0.26603 -0.20731 0.26181
|
|
60 8D 0 0.09016 0.00000 0.13858 -0.35718 -0.37093
|
|
61 8D+1 0.00000 -0.12338 0.00000 0.00000 0.00000
|
|
62 8D-1 -0.25247 0.00000 -0.13570 -0.02173 -0.01888
|
|
63 8D+2 0.08471 0.00000 0.02619 -0.42674 -0.12887
|
|
64 8D-2 0.00000 0.07405 0.00000 0.00000 0.00000
|
|
65 9D 0 0.24440 0.00000 -0.13287 -0.29941 -0.07859
|
|
66 9D+1 0.00000 -0.22966 0.00000 0.00000 0.00000
|
|
67 9D-1 -0.01555 0.00000 0.37729 0.00901 0.05967
|
|
68 9D+2 0.09121 0.00000 0.10198 -0.20163 0.01378
|
|
69 9D-2 0.00000 0.37122 0.00000 0.00000 0.00000
|
|
70 3 H 1S -0.21005 0.00000 0.54431 -0.78253 -1.13311
|
|
71 2S -0.07325 0.00000 0.82228 -1.22549 -3.12362
|
|
72 3S -0.26955 0.00000 -0.36591 -0.15668 -1.36904
|
|
73 4S -0.03306 0.00000 -0.01781 -0.01386 -0.10684
|
|
74 5PX 0.00000 0.04687 0.00000 0.00000 0.00000
|
|
75 5PY -0.11809 0.00000 0.46728 0.01790 -0.91143
|
|
76 5PZ 0.02513 0.00000 0.63824 -0.46542 -0.30561
|
|
77 6PX 0.00000 0.91096 0.00000 0.00000 0.00000
|
|
78 6PY -0.39676 0.00000 -0.05029 0.57353 -0.77605
|
|
79 6PZ 0.56646 0.00000 -0.54388 -0.90258 -0.24827
|
|
80 7PX 0.00000 0.19452 0.00000 0.00000 0.00000
|
|
81 7PY -0.22089 0.00000 -0.12870 0.07157 -0.34636
|
|
82 7PZ -0.00436 0.00000 -0.26603 -0.20731 -0.26181
|
|
83 8D 0 0.09016 0.00000 0.13858 -0.35718 0.37093
|
|
84 8D+1 0.00000 0.12338 0.00000 0.00000 0.00000
|
|
85 8D-1 0.25247 0.00000 0.13570 0.02173 -0.01888
|
|
86 8D+2 0.08471 0.00000 0.02619 -0.42674 0.12887
|
|
87 8D-2 0.00000 0.07405 0.00000 0.00000 0.00000
|
|
88 9D 0 0.24440 0.00000 -0.13287 -0.29941 0.07859
|
|
89 9D+1 0.00000 0.22966 0.00000 0.00000 0.00000
|
|
90 9D-1 0.01555 0.00000 -0.37729 -0.00901 0.05967
|
|
91 9D+2 0.09121 0.00000 0.10198 -0.20163 -0.01378
|
|
92 9D-2 0.00000 0.37122 0.00000 0.00000 0.00000
|
|
91 92
|
|
(B2)--V (A1)--V
|
|
Eigenvalues -- 8.79771 15.67935
|
|
1 1 O 1S 0.00000 1.82902
|
|
2 2S 0.00000 7.32185
|
|
3 3S 0.00000 -2.69734
|
|
4 4S 0.00000 4.16944
|
|
5 5S 0.00000 0.39130
|
|
6 6PX 0.00000 0.00000
|
|
7 6PY 0.47643 0.00000
|
|
8 6PZ 0.00000 0.32000
|
|
9 7PX 0.00000 0.00000
|
|
10 7PY -3.87604 0.00000
|
|
11 7PZ 0.00000 -2.99924
|
|
12 8PX 0.00000 0.00000
|
|
13 8PY -2.93583 0.00000
|
|
14 8PZ 0.00000 0.31007
|
|
15 9PX 0.00000 0.00000
|
|
16 9PY -0.27190 0.00000
|
|
17 9PZ 0.00000 0.20903
|
|
18 10D 0 0.00000 0.06871
|
|
19 10D+1 0.00000 0.00000
|
|
20 10D-1 1.20393 0.00000
|
|
21 10D+2 0.00000 -0.34481
|
|
22 10D-2 0.00000 0.00000
|
|
23 11D 0 0.00000 -0.00390
|
|
24 11D+1 0.00000 0.00000
|
|
25 11D-1 0.83090 0.00000
|
|
26 11D+2 0.00000 -0.73439
|
|
27 11D-2 0.00000 0.00000
|
|
28 12D 0 0.00000 -0.21362
|
|
29 12D+1 0.00000 0.00000
|
|
30 12D-1 0.47734 0.00000
|
|
31 12D+2 0.00000 0.57478
|
|
32 12D-2 0.00000 0.00000
|
|
33 13F 0 0.00000 0.30172
|
|
34 13F+1 0.00000 0.00000
|
|
35 13F-1 -0.54462 0.00000
|
|
36 13F+2 0.00000 0.68444
|
|
37 13F-2 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000
|
|
39 13F-3 0.41092 0.00000
|
|
40 14F 0 0.00000 -0.25503
|
|
41 14F+1 0.00000 0.00000
|
|
42 14F-1 0.44830 0.00000
|
|
43 14F+2 0.00000 -0.65817
|
|
44 14F-2 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000
|
|
46 14F-3 -0.10379 0.00000
|
|
47 2 H 1S -0.00538 0.04111
|
|
48 2S 4.94799 -2.96720
|
|
49 3S 1.75493 -0.78455
|
|
50 4S 0.15352 -0.04435
|
|
51 5PX 0.00000 0.00000
|
|
52 5PY -0.75105 0.65295
|
|
53 5PZ 0.63672 -0.45146
|
|
54 6PX 0.00000 0.00000
|
|
55 6PY -1.94712 2.08975
|
|
56 6PZ 1.85570 -1.86882
|
|
57 7PX 0.00000 0.00000
|
|
58 7PY -0.46352 0.52811
|
|
59 7PZ 0.43596 -0.48323
|
|
60 8D 0 0.11654 -0.09720
|
|
61 8D+1 0.00000 0.00000
|
|
62 8D-1 -0.82355 0.86996
|
|
63 8D+2 -0.58478 0.52887
|
|
64 8D-2 0.00000 0.00000
|
|
65 9D 0 0.06794 -0.13821
|
|
66 9D+1 0.00000 0.00000
|
|
67 9D-1 -0.32427 0.71229
|
|
68 9D+2 -0.13168 0.35332
|
|
69 9D-2 0.00000 0.00000
|
|
70 3 H 1S 0.00538 0.04111
|
|
71 2S -4.94799 -2.96720
|
|
72 3S -1.75493 -0.78455
|
|
73 4S -0.15352 -0.04435
|
|
74 5PX 0.00000 0.00000
|
|
75 5PY -0.75105 -0.65295
|
|
76 5PZ -0.63672 -0.45146
|
|
77 6PX 0.00000 0.00000
|
|
78 6PY -1.94712 -2.08975
|
|
79 6PZ -1.85570 -1.86882
|
|
80 7PX 0.00000 0.00000
|
|
81 7PY -0.46352 -0.52811
|
|
82 7PZ -0.43596 -0.48323
|
|
83 8D 0 -0.11654 -0.09720
|
|
84 8D+1 0.00000 0.00000
|
|
85 8D-1 -0.82355 -0.86996
|
|
86 8D+2 0.58478 0.52887
|
|
87 8D-2 0.00000 0.00000
|
|
88 9D 0 -0.06794 -0.13821
|
|
89 9D+1 0.00000 0.00000
|
|
90 9D-1 -0.32427 -0.71229
|
|
91 9D+2 0.13168 0.35332
|
|
92 9D-2 0.00000 0.00000
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 O 1S 0.99874
|
|
2 2S -0.11843 0.26889
|
|
3 3S 0.01243 0.07361 0.02229
|
|
4 4S -0.07982 0.20146 0.05639 0.19461
|
|
5 5S -0.01213 0.03157 0.00899 0.03750 0.00810
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ -0.01314 0.03330 0.01040 0.08929 0.02433
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ -0.01055 0.03653 0.01176 0.10695 0.02954
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ -0.01061 0.02908 0.00888 0.06492 0.01710
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ -0.00046 0.00098 0.00032 0.00355 0.00101
|
|
18 10D 0 0.00020 -0.00057 -0.00018 -0.00165 -0.00046
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00042 -0.00111 -0.00029 0.00013 0.00018
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00022 -0.00105 -0.00036 -0.00421 -0.00121
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00212 -0.00386 -0.00102 -0.00206 -0.00019
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00020 -0.00035 -0.00011 -0.00113 -0.00032
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 -0.00014 -0.00011 -0.00008 -0.00210 -0.00065
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 -0.00020 0.00056 0.00016 0.00048 0.00009
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 -0.00035 0.00081 0.00021 -0.00012 -0.00014
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 -0.00008 0.00003 0.00001 0.00038 0.00012
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 -0.00028 0.00031 0.00008 0.00028 0.00005
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 2 H 1S -0.01167 0.02780 0.00720 -0.00225 -0.00406
|
|
48 2S -0.00240 0.00473 0.00052 -0.03674 -0.01223
|
|
49 3S 0.00695 -0.01857 -0.00536 -0.02557 -0.00588
|
|
50 4S 0.00042 -0.00100 -0.00028 -0.00101 -0.00020
|
|
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 5PY 0.00134 -0.00345 -0.00090 0.00005 0.00043
|
|
53 5PZ -0.00149 0.00389 0.00107 0.00264 0.00037
|
|
54 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
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|
|
89 9D+1 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
90 9D-1 -0.00003 0.00002 0.00001 0.00000 0.00001
|
|
91 9D+2 -0.00002 0.00002 0.00001 0.00000 0.00000
|
|
92 9D-2 0.00000 0.00000 0.00000 0.00002 0.00000
|
|
86 87 88 89 90
|
|
86 8D+2 0.00002
|
|
87 8D-2 0.00000 0.00001
|
|
88 9D 0 0.00000 0.00000 0.00001
|
|
89 9D+1 0.00000 0.00002 0.00000 0.00002
|
|
90 9D-1 0.00000 0.00000 0.00001 0.00000 0.00001
|
|
91 9D+2 0.00000 0.00000 0.00001 0.00000 0.00001
|
|
92 9D-2 0.00000 0.00002 0.00000 0.00003 0.00000
|
|
91 92
|
|
91 9D+2 0.00001
|
|
92 9D-2 0.00000 0.00004
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 O 1S 0.99874
|
|
2 2S -0.11843 0.26889
|
|
3 3S 0.01243 0.07361 0.02229
|
|
4 4S -0.07982 0.20146 0.05639 0.19461
|
|
5 5S -0.01213 0.03157 0.00899 0.03750 0.00810
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ -0.01314 0.03330 0.01040 0.08929 0.02433
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ -0.01055 0.03653 0.01176 0.10695 0.02954
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ -0.01061 0.02908 0.00888 0.06492 0.01710
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ -0.00046 0.00098 0.00032 0.00355 0.00101
|
|
18 10D 0 0.00020 -0.00057 -0.00018 -0.00165 -0.00046
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00042 -0.00111 -0.00029 0.00013 0.00018
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00022 -0.00105 -0.00036 -0.00421 -0.00121
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00212 -0.00386 -0.00102 -0.00206 -0.00019
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00020 -0.00035 -0.00011 -0.00113 -0.00032
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 -0.00014 -0.00011 -0.00008 -0.00210 -0.00065
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 -0.00020 0.00056 0.00016 0.00048 0.00009
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 -0.00035 0.00081 0.00021 -0.00012 -0.00014
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 -0.00008 0.00003 0.00001 0.00038 0.00012
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 -0.00028 0.00031 0.00008 0.00028 0.00005
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 2 H 1S -0.01167 0.02780 0.00720 -0.00225 -0.00406
|
|
48 2S -0.00240 0.00473 0.00052 -0.03674 -0.01223
|
|
49 3S 0.00695 -0.01857 -0.00536 -0.02557 -0.00588
|
|
50 4S 0.00042 -0.00100 -0.00028 -0.00101 -0.00020
|
|
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 5PY 0.00134 -0.00345 -0.00090 0.00005 0.00043
|
|
53 5PZ -0.00149 0.00389 0.00107 0.00264 0.00037
|
|
54 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 6PY -0.00118 0.00190 0.00064 0.00837 0.00243
|
|
56 6PZ -0.00042 0.00241 0.00068 0.00109 0.00006
|
|
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 7PY -0.00143 0.00330 0.00091 0.00304 0.00057
|
|
59 7PZ 0.00040 -0.00063 -0.00013 0.00145 0.00054
|
|
60 8D 0 -0.00019 0.00040 0.00012 0.00068 0.00017
|
|
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 8D-1 0.00041 -0.00068 -0.00017 0.00003 0.00009
|
|
63 8D+2 0.00009 -0.00006 0.00000 0.00068 0.00022
|
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 9D 0 -0.00006 0.00030 0.00009 0.00057 0.00015
|
|
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 9D-1 -0.00043 0.00007 -0.00001 -0.00039 -0.00013
|
|
68 9D+2 -0.00047 0.00062 0.00017 0.00088 0.00020
|
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 3 H 1S -0.01167 0.02780 0.00720 -0.00225 -0.00406
|
|
71 2S -0.00240 0.00473 0.00052 -0.03674 -0.01223
|
|
72 3S 0.00695 -0.01857 -0.00536 -0.02557 -0.00588
|
|
73 4S 0.00042 -0.00100 -0.00028 -0.00101 -0.00020
|
|
74 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 5PY -0.00134 0.00345 0.00090 -0.00005 -0.00043
|
|
76 5PZ -0.00149 0.00389 0.00107 0.00264 0.00037
|
|
77 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 6PY 0.00118 -0.00190 -0.00064 -0.00837 -0.00243
|
|
79 6PZ -0.00042 0.00241 0.00068 0.00109 0.00006
|
|
80 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 7PY 0.00143 -0.00330 -0.00091 -0.00304 -0.00057
|
|
82 7PZ 0.00040 -0.00063 -0.00013 0.00145 0.00054
|
|
83 8D 0 -0.00019 0.00040 0.00012 0.00068 0.00017
|
|
84 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 8D-1 -0.00041 0.00068 0.00017 -0.00003 -0.00009
|
|
86 8D+2 0.00009 -0.00006 0.00000 0.00068 0.00022
|
|
87 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 9D 0 -0.00006 0.00030 0.00009 0.00057 0.00015
|
|
89 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 9D-1 0.00043 -0.00007 0.00001 0.00039 0.00013
|
|
91 9D+2 -0.00047 0.00062 0.00017 0.00088 0.00020
|
|
92 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 6PX 0.12544
|
|
7 6PY 0.00000 0.08076
|
|
8 6PZ 0.00000 0.00000 0.09906
|
|
9 7PX 0.15947 0.00000 0.00000 0.20273
|
|
10 7PY 0.00000 0.09654 0.00000 0.00000 0.11540
|
|
11 7PZ 0.00000 0.00000 0.12189 0.00000 0.00000
|
|
12 8PX 0.11545 0.00000 0.00000 0.14677 0.00000
|
|
13 8PY 0.00000 0.04516 0.00000 0.00000 0.05399
|
|
14 8PZ 0.00000 0.00000 0.06723 0.00000 0.00000
|
|
15 9PX 0.01181 0.00000 0.00000 0.01501 0.00000
|
|
16 9PY 0.00000 0.00240 0.00000 0.00000 0.00287
|
|
17 9PZ 0.00000 0.00000 0.00429 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 -0.00188 0.00000 0.00000
|
|
19 10D+1 -0.00205 0.00000 0.00000 -0.00260 0.00000
|
|
20 10D-1 0.00000 -0.00362 0.00000 0.00000 -0.00433
|
|
21 10D+2 0.00000 0.00000 0.00128 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 -0.00518 0.00000 0.00000
|
|
24 11D+1 -0.00506 0.00000 0.00000 -0.00644 0.00000
|
|
25 11D-1 0.00000 -0.00664 0.00000 0.00000 -0.00793
|
|
26 11D+2 0.00000 0.00000 0.00074 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 -0.00133 0.00000 0.00000
|
|
29 12D+1 -0.00193 0.00000 0.00000 -0.00245 0.00000
|
|
30 12D-1 0.00000 -0.00019 0.00000 0.00000 -0.00023
|
|
31 12D+2 0.00000 0.00000 -0.00299 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00016 0.00000 0.00000
|
|
34 13F+1 0.00049 0.00000 0.00000 0.00062 0.00000
|
|
35 13F-1 0.00000 -0.00003 0.00000 0.00000 -0.00003
|
|
36 13F+2 0.00000 0.00000 -0.00098 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 -0.00125 0.00000 0.00000 -0.00158 0.00000
|
|
39 13F-3 0.00000 -0.00078 0.00000 0.00000 -0.00093
|
|
40 14F 0 0.00000 0.00000 0.00053 0.00000 0.00000
|
|
41 14F+1 0.00031 0.00000 0.00000 0.00039 0.00000
|
|
42 14F-1 0.00000 0.00068 0.00000 0.00000 0.00081
|
|
43 14F+2 0.00000 0.00000 0.00011 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 -0.00046 0.00000 0.00000 -0.00059 0.00000
|
|
46 14F-3 0.00000 -0.00051 0.00000 0.00000 -0.00061
|
|
47 2 H 1S 0.00000 0.03967 -0.03061 0.00000 0.04742
|
|
48 2S 0.00000 0.06304 -0.05887 0.00000 0.07536
|
|
49 3S 0.00000 0.01035 -0.01949 0.00000 0.01237
|
|
50 4S 0.00000 -0.00135 -0.00052 0.00000 -0.00162
|
|
51 5PX 0.00375 0.00000 0.00000 0.00477 0.00000
|
|
52 5PY 0.00000 -0.00263 0.00346 0.00000 -0.00314
|
|
53 5PZ 0.00000 0.00360 0.00008 0.00000 0.00431
|
|
54 6PX 0.01058 0.00000 0.00000 0.01345 0.00000
|
|
55 6PY 0.00000 -0.00545 0.01048 0.00000 -0.00652
|
|
56 6PZ 0.00000 0.00801 -0.00076 0.00000 0.00957
|
|
57 7PX 0.00651 0.00000 0.00000 0.00828 0.00000
|
|
58 7PY 0.00000 0.00235 0.00124 0.00000 0.00281
|
|
59 7PZ 0.00000 0.00006 0.00277 0.00000 0.00007
|
|
60 8D 0 0.00000 0.00062 0.00061 0.00000 0.00074
|
|
61 8D+1 0.00103 0.00000 0.00000 0.00131 0.00000
|
|
62 8D-1 0.00000 -0.00176 0.00070 0.00000 -0.00211
|
|
63 8D+2 0.00000 -0.00088 0.00106 0.00000 -0.00105
|
|
64 8D-2 -0.00134 0.00000 0.00000 -0.00170 0.00000
|
|
65 9D 0 0.00000 0.00065 0.00055 0.00000 0.00078
|
|
66 9D+1 0.00152 0.00000 0.00000 0.00193 0.00000
|
|
67 9D-1 0.00000 -0.00077 -0.00064 0.00000 -0.00091
|
|
68 9D+2 0.00000 0.00027 0.00069 0.00000 0.00032
|
|
69 9D-2 -0.00214 0.00000 0.00000 -0.00272 0.00000
|
|
70 3 H 1S 0.00000 -0.03967 -0.03061 0.00000 -0.04742
|
|
71 2S 0.00000 -0.06304 -0.05887 0.00000 -0.07536
|
|
72 3S 0.00000 -0.01035 -0.01949 0.00000 -0.01237
|
|
73 4S 0.00000 0.00135 -0.00052 0.00000 0.00162
|
|
74 5PX 0.00375 0.00000 0.00000 0.00477 0.00000
|
|
75 5PY 0.00000 -0.00263 -0.00346 0.00000 -0.00314
|
|
76 5PZ 0.00000 -0.00360 0.00008 0.00000 -0.00431
|
|
77 6PX 0.01058 0.00000 0.00000 0.01345 0.00000
|
|
78 6PY 0.00000 -0.00545 -0.01048 0.00000 -0.00652
|
|
79 6PZ 0.00000 -0.00801 -0.00076 0.00000 -0.00957
|
|
80 7PX 0.00651 0.00000 0.00000 0.00828 0.00000
|
|
81 7PY 0.00000 0.00235 -0.00124 0.00000 0.00281
|
|
82 7PZ 0.00000 -0.00006 0.00277 0.00000 -0.00007
|
|
83 8D 0 0.00000 -0.00062 0.00061 0.00000 -0.00074
|
|
84 8D+1 0.00103 0.00000 0.00000 0.00131 0.00000
|
|
85 8D-1 0.00000 -0.00176 -0.00070 0.00000 -0.00211
|
|
86 8D+2 0.00000 0.00088 0.00106 0.00000 0.00105
|
|
87 8D-2 0.00134 0.00000 0.00000 0.00170 0.00000
|
|
88 9D 0 0.00000 -0.00065 0.00055 0.00000 -0.00078
|
|
89 9D+1 0.00152 0.00000 0.00000 0.00193 0.00000
|
|
90 9D-1 0.00000 -0.00077 0.00064 0.00000 -0.00091
|
|
91 9D+2 0.00000 -0.00027 0.00069 0.00000 -0.00032
|
|
92 9D-2 0.00214 0.00000 0.00000 0.00272 0.00000
|
|
11 12 13 14 15
|
|
11 7PZ 0.15009
|
|
12 8PX 0.00000 0.10626
|
|
13 8PY 0.00000 0.00000 0.02526
|
|
14 8PZ 0.08262 0.00000 0.00000 0.04579
|
|
15 9PX 0.00000 0.01087 0.00000 0.00000 0.00111
|
|
16 9PY 0.00000 0.00000 0.00134 0.00000 0.00000
|
|
17 9PZ 0.00528 0.00000 0.00000 0.00290 0.00000
|
|
18 10D 0 -0.00232 0.00000 0.00000 -0.00128 0.00000
|
|
19 10D+1 0.00000 -0.00188 0.00000 0.00000 -0.00019
|
|
20 10D-1 0.00000 0.00000 -0.00202 0.00000 0.00000
|
|
21 10D+2 0.00161 0.00000 0.00000 0.00083 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 -0.00639 0.00000 0.00000 -0.00350 0.00000
|
|
24 11D+1 0.00000 -0.00466 0.00000 0.00000 -0.00048
|
|
25 11D-1 0.00000 0.00000 -0.00371 0.00000 0.00000
|
|
26 11D+2 0.00099 0.00000 0.00000 0.00040 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 -0.00163 0.00000 0.00000 -0.00090 0.00000
|
|
29 12D+1 0.00000 -0.00177 0.00000 0.00000 -0.00018
|
|
30 12D-1 0.00000 0.00000 -0.00011 0.00000 0.00000
|
|
31 12D+2 -0.00369 0.00000 0.00000 -0.00201 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00019 0.00000 0.00000 0.00012 0.00000
|
|
34 13F+1 0.00000 0.00045 0.00000 0.00000 0.00005
|
|
35 13F-1 0.00000 0.00000 -0.00002 0.00000 0.00000
|
|
36 13F+2 -0.00122 0.00000 0.00000 -0.00063 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 -0.00115 0.00000 0.00000 -0.00012
|
|
39 13F-3 0.00000 0.00000 -0.00044 0.00000 0.00000
|
|
40 14F 0 0.00066 0.00000 0.00000 0.00036 0.00000
|
|
41 14F+1 0.00000 0.00028 0.00000 0.00000 0.00003
|
|
42 14F-1 0.00000 0.00000 0.00038 0.00000 0.00000
|
|
43 14F+2 0.00013 0.00000 0.00000 0.00008 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 -0.00043 0.00000 0.00000 -0.00004
|
|
46 14F-3 0.00000 0.00000 -0.00028 0.00000 0.00000
|
|
47 2 H 1S -0.03832 0.00000 0.02218 -0.01982 0.00000
|
|
48 2S -0.07286 0.00000 0.03526 -0.03933 0.00000
|
|
49 3S -0.02378 0.00000 0.00579 -0.01353 0.00000
|
|
50 4S -0.00062 0.00000 -0.00076 -0.00037 0.00000
|
|
51 5PX 0.00000 0.00345 0.00000 0.00000 0.00035
|
|
52 5PY 0.00434 0.00000 -0.00147 0.00223 0.00000
|
|
53 5PZ 0.00004 0.00000 0.00201 0.00015 0.00000
|
|
54 6PX 0.00000 0.00973 0.00000 0.00000 0.00100
|
|
55 6PY 0.01292 0.00000 -0.00305 0.00707 0.00000
|
|
56 6PZ -0.00098 0.00000 0.00448 -0.00045 0.00000
|
|
57 7PX 0.00000 0.00599 0.00000 0.00000 0.00061
|
|
58 7PY 0.00148 0.00000 0.00131 0.00092 0.00000
|
|
59 7PZ 0.00343 0.00000 0.00003 0.00184 0.00000
|
|
60 8D 0 0.00075 0.00000 0.00034 0.00042 0.00000
|
|
61 8D+1 0.00000 0.00095 0.00000 0.00000 0.00010
|
|
62 8D-1 0.00088 0.00000 -0.00099 0.00045 0.00000
|
|
63 8D+2 0.00131 0.00000 -0.00049 0.00071 0.00000
|
|
64 8D-2 0.00000 -0.00123 0.00000 0.00000 -0.00013
|
|
65 9D 0 0.00067 0.00000 0.00037 0.00038 0.00000
|
|
66 9D+1 0.00000 0.00140 0.00000 0.00000 0.00014
|
|
67 9D-1 -0.00079 0.00000 -0.00043 -0.00043 0.00000
|
|
68 9D+2 0.00084 0.00000 0.00015 0.00048 0.00000
|
|
69 9D-2 0.00000 -0.00197 0.00000 0.00000 -0.00020
|
|
70 3 H 1S -0.03832 0.00000 -0.02218 -0.01982 0.00000
|
|
71 2S -0.07286 0.00000 -0.03526 -0.03933 0.00000
|
|
72 3S -0.02378 0.00000 -0.00579 -0.01353 0.00000
|
|
73 4S -0.00062 0.00000 0.00076 -0.00037 0.00000
|
|
74 5PX 0.00000 0.00345 0.00000 0.00000 0.00035
|
|
75 5PY -0.00434 0.00000 -0.00147 -0.00223 0.00000
|
|
76 5PZ 0.00004 0.00000 -0.00201 0.00015 0.00000
|
|
77 6PX 0.00000 0.00973 0.00000 0.00000 0.00100
|
|
78 6PY -0.01292 0.00000 -0.00305 -0.00707 0.00000
|
|
79 6PZ -0.00098 0.00000 -0.00448 -0.00045 0.00000
|
|
80 7PX 0.00000 0.00599 0.00000 0.00000 0.00061
|
|
81 7PY -0.00148 0.00000 0.00131 -0.00092 0.00000
|
|
82 7PZ 0.00343 0.00000 -0.00003 0.00184 0.00000
|
|
83 8D 0 0.00075 0.00000 -0.00034 0.00042 0.00000
|
|
84 8D+1 0.00000 0.00095 0.00000 0.00000 0.00010
|
|
85 8D-1 -0.00088 0.00000 -0.00099 -0.00045 0.00000
|
|
86 8D+2 0.00131 0.00000 0.00049 0.00071 0.00000
|
|
87 8D-2 0.00000 0.00123 0.00000 0.00000 0.00013
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72 3S 0.00000 0.00021 -0.00019 0.00000 0.00933
|
|
73 4S 0.00000 -0.00001 0.00000 0.00000 -0.00063
|
|
74 5PX 0.00005 0.00000 0.00000 -0.00006 0.00000
|
|
75 5PY 0.00000 0.00005 -0.00003 0.00000 0.00304
|
|
76 5PZ 0.00000 0.00004 -0.00001 0.00000 0.00231
|
|
77 6PX 0.00013 0.00000 0.00000 -0.00018 0.00000
|
|
78 6PY 0.00000 0.00012 -0.00009 0.00000 0.00616
|
|
79 6PZ 0.00000 0.00008 -0.00003 0.00000 0.00456
|
|
80 7PX 0.00008 0.00000 0.00000 -0.00011 0.00000
|
|
81 7PY 0.00000 -0.00002 -0.00001 0.00000 -0.00120
|
|
82 7PZ 0.00000 -0.00002 0.00002 0.00000 -0.00106
|
|
83 8D 0 0.00000 0.00000 0.00000 0.00000 0.00014
|
|
84 8D+1 0.00001 0.00000 0.00000 -0.00002 0.00000
|
|
85 8D-1 0.00000 0.00002 -0.00001 0.00000 0.00122
|
|
86 8D+2 0.00000 -0.00002 0.00001 0.00000 -0.00082
|
|
87 8D-2 0.00002 0.00000 0.00000 -0.00002 0.00000
|
|
88 9D 0 0.00000 0.00000 0.00000 0.00000 0.00017
|
|
89 9D+1 0.00002 0.00000 0.00000 -0.00003 0.00000
|
|
90 9D-1 0.00000 0.00000 0.00000 0.00000 0.00014
|
|
91 9D+2 0.00000 0.00000 0.00000 0.00000 -0.00002
|
|
92 9D-2 0.00003 0.00000 0.00000 -0.00004 0.00000
|
|
71 72 73 74 75
|
|
71 2S 0.08653
|
|
72 3S 0.01852 0.00572
|
|
73 4S -0.00083 -0.00003 0.00003
|
|
74 5PX 0.00000 0.00000 0.00000 0.00011
|
|
75 5PY 0.00455 0.00080 -0.00004 0.00000 0.00029
|
|
76 5PZ 0.00313 0.00026 -0.00007 0.00000 0.00018
|
|
77 6PX 0.00000 0.00000 0.00000 0.00032 0.00000
|
|
78 6PY 0.01064 0.00268 -0.00004 0.00000 0.00057
|
|
79 6PZ 0.00696 0.00105 -0.00014 0.00000 0.00034
|
|
80 7PX 0.00000 0.00000 0.00000 0.00019 0.00000
|
|
81 7PY -0.00137 0.00008 0.00006 0.00000 -0.00008
|
|
82 7PZ -0.00175 -0.00046 -0.00001 0.00000 -0.00012
|
|
83 8D 0 0.00014 -0.00005 -0.00001 0.00000 0.00000
|
|
84 8D+1 0.00000 0.00000 0.00000 0.00003 0.00000
|
|
85 8D-1 0.00188 0.00032 -0.00003 0.00000 0.00010
|
|
86 8D+2 -0.00135 -0.00030 0.00001 0.00000 -0.00007
|
|
87 8D-2 0.00000 0.00000 0.00000 0.00004 0.00000
|
|
88 9D 0 0.00020 -0.00003 -0.00001 0.00000 0.00000
|
|
89 9D+1 0.00000 0.00000 0.00000 0.00005 0.00000
|
|
90 9D-1 0.00019 -0.00001 -0.00002 0.00000 0.00000
|
|
91 9D+2 -0.00016 -0.00012 -0.00001 0.00000 -0.00001
|
|
92 9D-2 0.00000 0.00000 0.00000 0.00006 0.00000
|
|
76 77 78 79 80
|
|
76 5PZ 0.00022
|
|
77 6PX 0.00000 0.00089
|
|
78 6PY 0.00026 0.00000 0.00149
|
|
79 6PZ 0.00040 0.00000 0.00064 0.00083
|
|
80 7PX 0.00000 0.00055 0.00000 0.00000 0.00034
|
|
81 7PY -0.00015 0.00000 -0.00005 -0.00025 0.00000
|
|
82 7PZ -0.00002 0.00000 -0.00030 -0.00003 0.00000
|
|
83 8D 0 0.00003 0.00000 -0.00002 0.00006 0.00000
|
|
84 8D+1 0.00000 0.00009 0.00000 0.00000 0.00005
|
|
85 8D-1 0.00009 0.00000 0.00020 0.00019 0.00000
|
|
86 8D+2 -0.00004 0.00000 -0.00017 -0.00010 0.00000
|
|
87 8D-2 0.00000 0.00011 0.00000 0.00000 0.00007
|
|
88 9D 0 0.00003 0.00000 -0.00001 0.00006 0.00000
|
|
89 9D+1 0.00000 0.00013 0.00000 0.00000 0.00008
|
|
90 9D-1 0.00003 0.00000 -0.00002 0.00007 0.00000
|
|
91 9D+2 0.00002 0.00000 -0.00005 0.00003 0.00000
|
|
92 9D-2 0.00000 0.00018 0.00000 0.00000 0.00011
|
|
81 82 83 84 85
|
|
81 7PY 0.00012
|
|
82 7PZ -0.00002 0.00009
|
|
83 8D 0 -0.00003 0.00002 0.00001
|
|
84 8D+1 0.00000 0.00000 0.00000 0.00001
|
|
85 8D-1 -0.00005 -0.00002 0.00001 0.00000 0.00005
|
|
86 8D+2 0.00002 0.00003 0.00000 0.00000 -0.00003
|
|
87 8D-2 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
88 9D 0 -0.00003 0.00002 0.00001 0.00000 0.00001
|
|
89 9D+1 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
90 9D-1 -0.00003 0.00002 0.00001 0.00000 0.00001
|
|
91 9D+2 -0.00002 0.00002 0.00001 0.00000 0.00000
|
|
92 9D-2 0.00000 0.00000 0.00000 0.00002 0.00000
|
|
86 87 88 89 90
|
|
86 8D+2 0.00002
|
|
87 8D-2 0.00000 0.00001
|
|
88 9D 0 0.00000 0.00000 0.00001
|
|
89 9D+1 0.00000 0.00002 0.00000 0.00002
|
|
90 9D-1 0.00000 0.00000 0.00001 0.00000 0.00001
|
|
91 9D+2 0.00000 0.00000 0.00001 0.00000 0.00001
|
|
92 9D-2 0.00000 0.00002 0.00000 0.00003 0.00000
|
|
91 92
|
|
91 9D+2 0.00001
|
|
92 9D-2 0.00000 0.00004
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 O 1S 1.99748
|
|
2 2S -0.02430 0.53779
|
|
3 3S 0.01317 0.11108 0.04459
|
|
4 4S -0.02360 0.33418 0.05902 0.38921
|
|
5 5S -0.00153 0.02952 0.00444 0.05874 0.01620
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 2 H 1S -0.00028 0.01219 0.00122 -0.00141 -0.00194
|
|
48 2S -0.00031 0.00421 0.00026 -0.04578 -0.01371
|
|
49 3S 0.00080 -0.01566 -0.00241 -0.03545 -0.01000
|
|
50 4S 0.00002 -0.00043 -0.00006 -0.00085 -0.00031
|
|
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 5PY -0.00007 0.00157 0.00026 -0.00001 -0.00003
|
|
53 5PZ -0.00006 0.00139 0.00024 0.00061 0.00002
|
|
54 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 6PY 0.00024 -0.00180 -0.00044 -0.00666 -0.00071
|
|
56 6PZ -0.00007 0.00179 0.00037 0.00068 0.00001
|
|
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 7PY 0.00015 -0.00219 -0.00035 -0.00269 -0.00037
|
|
59 7PZ 0.00003 -0.00033 -0.00004 0.00101 0.00028
|
|
60 8D 0 0.00000 0.00002 0.00001 0.00001 0.00000
|
|
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 8D-1 -0.00008 0.00033 0.00010 0.00000 0.00000
|
|
63 8D+2 -0.00001 0.00002 0.00000 -0.00007 0.00000
|
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 9D 0 0.00000 0.00002 0.00001 0.00003 0.00000
|
|
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 9D-1 0.00009 -0.00005 0.00001 0.00020 0.00001
|
|
68 9D+2 0.00006 -0.00031 -0.00007 -0.00029 -0.00001
|
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 3 H 1S -0.00028 0.01219 0.00122 -0.00141 -0.00194
|
|
71 2S -0.00031 0.00421 0.00026 -0.04578 -0.01371
|
|
72 3S 0.00080 -0.01566 -0.00241 -0.03545 -0.01000
|
|
73 4S 0.00002 -0.00043 -0.00006 -0.00085 -0.00031
|
|
74 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 5PY -0.00007 0.00157 0.00026 -0.00001 -0.00003
|
|
76 5PZ -0.00006 0.00139 0.00024 0.00061 0.00002
|
|
77 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 6PY 0.00024 -0.00180 -0.00044 -0.00666 -0.00071
|
|
79 6PZ -0.00007 0.00179 0.00037 0.00068 0.00001
|
|
80 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 7PY 0.00015 -0.00219 -0.00035 -0.00269 -0.00037
|
|
82 7PZ 0.00003 -0.00033 -0.00004 0.00101 0.00028
|
|
83 8D 0 0.00000 0.00002 0.00001 0.00001 0.00000
|
|
84 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 8D-1 -0.00008 0.00033 0.00010 0.00000 0.00000
|
|
86 8D+2 -0.00001 0.00002 0.00000 -0.00007 0.00000
|
|
87 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 9D 0 0.00000 0.00002 0.00001 0.00003 0.00000
|
|
89 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 9D-1 0.00009 -0.00005 0.00001 0.00020 0.00001
|
|
91 9D+2 0.00006 -0.00031 -0.00007 -0.00029 -0.00001
|
|
92 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 6PX 0.25087
|
|
7 6PY 0.00000 0.16151
|
|
8 6PZ 0.00000 0.00000 0.19812
|
|
9 7PX 0.19142 0.00000 0.00000 0.40546
|
|
10 7PY 0.00000 0.11588 0.00000 0.00000 0.23081
|
|
11 7PZ 0.00000 0.00000 0.14632 0.00000 0.00000
|
|
12 8PX 0.04714 0.00000 0.00000 0.19093 0.00000
|
|
13 8PY 0.00000 0.01844 0.00000 0.00000 0.07023
|
|
14 8PZ 0.00000 0.00000 0.02745 0.00000 0.00000
|
|
15 9PX 0.00114 0.00000 0.00000 0.00624 0.00000
|
|
16 9PY 0.00000 0.00023 0.00000 0.00000 0.00119
|
|
17 9PZ 0.00000 0.00000 0.00041 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 2 H 1S 0.00000 0.00627 0.00380 0.00000 0.02947
|
|
48 2S 0.00000 0.01239 0.00909 0.00000 0.04860
|
|
49 3S 0.00000 0.00062 0.00092 0.00000 0.00301
|
|
50 4S 0.00000 -0.00001 0.00000 0.00000 -0.00005
|
|
51 5PX 0.00033 0.00000 0.00000 0.00173 0.00000
|
|
52 5PY 0.00000 0.00061 0.00087 0.00000 0.00107
|
|
53 5PZ 0.00000 0.00091 -0.00001 0.00000 0.00238
|
|
54 6PX 0.00256 0.00000 0.00000 0.01043 0.00000
|
|
55 6PY 0.00000 0.00049 0.00273 0.00000 0.00015
|
|
56 6PZ 0.00000 0.00208 -0.00003 0.00000 0.00600
|
|
57 7PX 0.00085 0.00000 0.00000 0.00438 0.00000
|
|
58 7PY 0.00000 0.00018 0.00005 0.00000 0.00094
|
|
59 7PZ 0.00000 0.00000 0.00027 0.00000 0.00001
|
|
60 8D 0 0.00000 0.00013 0.00012 0.00000 0.00028
|
|
61 8D+1 0.00022 0.00000 0.00000 0.00057 0.00000
|
|
62 8D-1 0.00000 0.00075 0.00016 0.00000 0.00068
|
|
63 8D+2 0.00000 0.00012 0.00034 0.00000 -0.00007
|
|
64 8D-2 0.00036 0.00000 0.00000 0.00094 0.00000
|
|
65 9D 0 0.00000 0.00012 0.00014 0.00000 0.00040
|
|
66 9D+1 0.00035 0.00000 0.00000 0.00124 0.00000
|
|
67 9D-1 0.00000 -0.00001 0.00008 0.00000 -0.00015
|
|
68 9D+2 0.00000 0.00004 0.00007 0.00000 0.00017
|
|
69 9D-2 0.00062 0.00000 0.00000 0.00224 0.00000
|
|
70 3 H 1S 0.00000 0.00627 0.00380 0.00000 0.02947
|
|
71 2S 0.00000 0.01239 0.00909 0.00000 0.04860
|
|
72 3S 0.00000 0.00062 0.00092 0.00000 0.00301
|
|
73 4S 0.00000 -0.00001 0.00000 0.00000 -0.00005
|
|
74 5PX 0.00033 0.00000 0.00000 0.00173 0.00000
|
|
75 5PY 0.00000 0.00061 0.00087 0.00000 0.00107
|
|
76 5PZ 0.00000 0.00091 -0.00001 0.00000 0.00238
|
|
77 6PX 0.00256 0.00000 0.00000 0.01043 0.00000
|
|
78 6PY 0.00000 0.00049 0.00273 0.00000 0.00015
|
|
79 6PZ 0.00000 0.00208 -0.00003 0.00000 0.00600
|
|
80 7PX 0.00085 0.00000 0.00000 0.00438 0.00000
|
|
81 7PY 0.00000 0.00018 0.00005 0.00000 0.00094
|
|
82 7PZ 0.00000 0.00000 0.00027 0.00000 0.00001
|
|
83 8D 0 0.00000 0.00013 0.00012 0.00000 0.00028
|
|
84 8D+1 0.00022 0.00000 0.00000 0.00057 0.00000
|
|
85 8D-1 0.00000 0.00075 0.00016 0.00000 0.00068
|
|
86 8D+2 0.00000 0.00012 0.00034 0.00000 -0.00007
|
|
87 8D-2 0.00036 0.00000 0.00000 0.00094 0.00000
|
|
88 9D 0 0.00000 0.00012 0.00014 0.00000 0.00040
|
|
89 9D+1 0.00035 0.00000 0.00000 0.00124 0.00000
|
|
90 9D-1 0.00000 -0.00001 0.00008 0.00000 -0.00015
|
|
91 9D+2 0.00000 0.00004 0.00007 0.00000 0.00017
|
|
92 9D-2 0.00062 0.00000 0.00000 0.00224 0.00000
|
|
11 12 13 14 15
|
|
11 7PZ 0.30017
|
|
12 8PX 0.00000 0.21252
|
|
13 8PY 0.00000 0.00000 0.05051
|
|
14 8PZ 0.10747 0.00000 0.00000 0.09158
|
|
15 9PX 0.00000 0.01348 0.00000 0.00000 0.00222
|
|
16 9PY 0.00000 0.00000 0.00166 0.00000 0.00000
|
|
17 9PZ 0.00219 0.00000 0.00000 0.00359 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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74 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 5PY 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
76 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 6PX 0.00000 0.00000 0.00000 0.00003 0.00000
|
|
78 6PY 0.00000 0.00000 0.00002 0.00000 0.00001
|
|
79 6PZ 0.00000 -0.00004 0.00000 0.00000 0.00000
|
|
80 7PX 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
81 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 8D-1 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
86 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 9D-1 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
91 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 9D-2 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
66 67 68 69 70
|
|
66 9D+1 0.00004
|
|
67 9D-1 0.00000 0.00002
|
|
68 9D+2 0.00000 0.00000 0.00001
|
|
69 9D-2 0.00000 0.00000 0.00000 0.00007
|
|
70 3 H 1S 0.00000 0.00000 0.00018 0.00000 0.06916
|
|
71 2S 0.00000 0.00000 0.00047 0.00000 0.07456
|
|
72 3S 0.00000 0.00000 0.00006 0.00000 0.00697
|
|
73 4S 0.00000 0.00000 0.00000 0.00000 -0.00018
|
|
74 5PX 0.00000 0.00000 0.00000 0.00002 0.00000
|
|
75 5PY 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
76 5PZ 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
77 6PX 0.00000 0.00000 0.00000 0.00017 0.00000
|
|
78 6PY 0.00000 0.00000 0.00002 0.00000 0.00000
|
|
79 6PZ 0.00000 -0.00008 0.00000 0.00000 0.00000
|
|
80 7PX 0.00000 0.00000 0.00000 0.00008 0.00000
|
|
81 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 7PZ 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
83 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 8D-1 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
86 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 8D-2 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
88 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 9D+1 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
90 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 9D-2 0.00000 0.00000 0.00000 0.00003 0.00000
|
|
71 72 73 74 75
|
|
71 2S 0.17306
|
|
72 3S 0.02921 0.01144
|
|
73 4S -0.00062 -0.00005 0.00006
|
|
74 5PX 0.00000 0.00000 0.00000 0.00022
|
|
75 5PY 0.00000 0.00000 0.00000 0.00000 0.00058
|
|
76 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 6PX 0.00000 0.00000 0.00000 0.00039 0.00000
|
|
78 6PY 0.00000 0.00000 0.00000 0.00000 0.00070
|
|
79 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 7PX 0.00000 0.00000 0.00000 0.00007 0.00000
|
|
81 7PY 0.00000 0.00000 0.00000 0.00000 -0.00003
|
|
82 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 77 78 79 80
|
|
76 5PZ 0.00044
|
|
77 6PX 0.00000 0.00178
|
|
78 6PY 0.00000 0.00000 0.00298
|
|
79 6PZ 0.00049 0.00000 0.00000 0.00166
|
|
80 7PX 0.00000 0.00065 0.00000 0.00000 0.00068
|
|
81 7PY 0.00000 0.00000 -0.00005 0.00000 0.00000
|
|
82 7PZ -0.00001 0.00000 0.00000 -0.00004 0.00000
|
|
83 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 82 83 84 85
|
|
81 7PY 0.00023
|
|
82 7PZ 0.00000 0.00017
|
|
83 8D 0 0.00000 0.00000 0.00002
|
|
84 8D+1 0.00000 0.00000 0.00000 0.00002
|
|
85 8D-1 0.00000 0.00000 0.00000 0.00000 0.00009
|
|
86 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 9D 0 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
89 9D+1 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
90 9D-1 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
91 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 87 88 89 90
|
|
86 8D+2 0.00004
|
|
87 8D-2 0.00000 0.00003
|
|
88 9D 0 0.00000 0.00000 0.00002
|
|
89 9D+1 0.00000 0.00000 0.00000 0.00004
|
|
90 9D-1 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
91 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 9D-2 0.00000 0.00002 0.00000 0.00000 0.00000
|
|
91 92
|
|
91 9D+2 0.00001
|
|
92 9D-2 0.00000 0.00007
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 O 1S 1.96226 0.98113 0.98113 0.00000
|
|
2 2S 0.98983 0.49491 0.49491 0.00000
|
|
3 3S 0.23047 0.11523 0.11523 0.00000
|
|
4 4S 0.63621 0.31811 0.31811 0.00000
|
|
5 5S 0.05387 0.02694 0.02694 0.00000
|
|
6 6PX 0.50116 0.25058 0.25058 0.00000
|
|
7 6PY 0.34548 0.17274 0.17274 0.00000
|
|
8 6PZ 0.40952 0.20476 0.20476 0.00000
|
|
9 7PX 0.83709 0.41854 0.41854 0.00000
|
|
10 7PY 0.60388 0.30194 0.30194 0.00000
|
|
11 7PZ 0.70397 0.35198 0.35198 0.00000
|
|
12 8PX 0.51171 0.25586 0.25586 0.00000
|
|
13 8PY 0.25525 0.12763 0.12763 0.00000
|
|
14 8PZ 0.34140 0.17070 0.17070 0.00000
|
|
15 9PX 0.02663 0.01332 0.01332 0.00000
|
|
16 9PY 0.00670 0.00335 0.00335 0.00000
|
|
17 9PZ 0.01114 0.00557 0.00557 0.00000
|
|
18 10D 0 0.00030 0.00015 0.00015 0.00000
|
|
19 10D+1 0.00025 0.00012 0.00012 0.00000
|
|
20 10D-1 0.00212 0.00106 0.00106 0.00000
|
|
21 10D+2 0.00038 0.00019 0.00019 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00196 0.00098 0.00098 0.00000
|
|
24 11D+1 0.00138 0.00069 0.00069 0.00000
|
|
25 11D-1 0.01086 0.00543 0.00543 0.00000
|
|
26 11D+2 0.00141 0.00071 0.00071 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00050 0.00025 0.00025 0.00000
|
|
29 12D+1 0.00053 0.00027 0.00027 0.00000
|
|
30 12D-1 0.00030 0.00015 0.00015 0.00000
|
|
31 12D+2 -0.00185 -0.00093 -0.00093 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00002 0.00001 0.00001 0.00000
|
|
34 13F+1 0.00002 0.00001 0.00001 0.00000
|
|
35 13F-1 -0.00001 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00044 0.00022 0.00022 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00010 0.00005 0.00005 0.00000
|
|
39 13F-3 0.00021 0.00011 0.00011 0.00000
|
|
40 14F 0 -0.00011 -0.00005 -0.00005 0.00000
|
|
41 14F+1 0.00002 0.00001 0.00001 0.00000
|
|
42 14F-1 0.00030 0.00015 0.00015 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00006 0.00003 0.00003 0.00000
|
|
46 14F-3 0.00025 0.00012 0.00012 0.00000
|
|
47 2 H 1S 0.24920 0.12460 0.12460 0.00000
|
|
48 2S 0.39955 0.19978 0.19978 0.00000
|
|
49 3S 0.01258 0.00629 0.00629 0.00000
|
|
50 4S -0.00121 -0.00061 -0.00061 0.00000
|
|
51 5PX 0.00443 0.00221 0.00221 0.00000
|
|
52 5PY 0.00885 0.00442 0.00442 0.00000
|
|
53 5PZ 0.00695 0.00347 0.00347 0.00000
|
|
54 6PX 0.02888 0.01444 0.01444 0.00000
|
|
55 6PY 0.01182 0.00591 0.00591 0.00000
|
|
56 6PZ 0.01384 0.00692 0.00692 0.00000
|
|
57 7PX 0.01667 0.00834 0.00834 0.00000
|
|
58 7PY 0.00197 0.00099 0.00099 0.00000
|
|
59 7PZ 0.00515 0.00257 0.00257 0.00000
|
|
60 8D 0 0.00123 0.00061 0.00061 0.00000
|
|
61 8D+1 0.00102 0.00051 0.00051 0.00000
|
|
62 8D-1 0.00191 0.00095 0.00095 0.00000
|
|
63 8D+2 0.00089 0.00044 0.00044 0.00000
|
|
64 8D-2 0.00177 0.00089 0.00089 0.00000
|
|
65 9D 0 0.00233 0.00116 0.00116 0.00000
|
|
66 9D+1 0.00262 0.00131 0.00131 0.00000
|
|
67 9D-1 0.00060 0.00030 0.00030 0.00000
|
|
68 9D+2 0.00082 0.00041 0.00041 0.00000
|
|
69 9D-2 0.00514 0.00257 0.00257 0.00000
|
|
70 3 H 1S 0.24920 0.12460 0.12460 0.00000
|
|
71 2S 0.39955 0.19978 0.19978 0.00000
|
|
72 3S 0.01258 0.00629 0.00629 0.00000
|
|
73 4S -0.00121 -0.00061 -0.00061 0.00000
|
|
74 5PX 0.00443 0.00221 0.00221 0.00000
|
|
75 5PY 0.00885 0.00442 0.00442 0.00000
|
|
76 5PZ 0.00695 0.00347 0.00347 0.00000
|
|
77 6PX 0.02888 0.01444 0.01444 0.00000
|
|
78 6PY 0.01182 0.00591 0.00591 0.00000
|
|
79 6PZ 0.01384 0.00692 0.00692 0.00000
|
|
80 7PX 0.01667 0.00834 0.00834 0.00000
|
|
81 7PY 0.00197 0.00099 0.00099 0.00000
|
|
82 7PZ 0.00515 0.00257 0.00257 0.00000
|
|
83 8D 0 0.00123 0.00061 0.00061 0.00000
|
|
84 8D+1 0.00102 0.00051 0.00051 0.00000
|
|
85 8D-1 0.00191 0.00095 0.00095 0.00000
|
|
86 8D+2 0.00089 0.00044 0.00044 0.00000
|
|
87 8D-2 0.00177 0.00089 0.00089 0.00000
|
|
88 9D 0 0.00233 0.00116 0.00116 0.00000
|
|
89 9D+1 0.00262 0.00131 0.00131 0.00000
|
|
90 9D-1 0.00060 0.00030 0.00030 0.00000
|
|
91 9D+2 0.00082 0.00041 0.00041 0.00000
|
|
92 9D-2 0.00514 0.00257 0.00257 0.00000
|
|
Condensed to atoms (all electrons):
|
|
1 2 3
|
|
1 O 7.906346 0.269828 0.269828
|
|
2 H 0.269828 0.487068 0.020102
|
|
3 H 0.269828 0.020102 0.487068
|
|
Atomic-Atomic Spin Densities.
|
|
1 2 3
|
|
1 O 0.000000 0.000000 0.000000
|
|
2 H 0.000000 0.000000 0.000000
|
|
3 H 0.000000 0.000000 0.000000
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 O -0.446003 0.000000
|
|
2 H 0.223001 0.000000
|
|
3 H 0.223001 0.000000
|
|
Sum of Mulliken charges = 0.00000 0.00000
|
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
|
1 2
|
|
1 O 0.000000 0.000000
|
|
Electronic spatial extent (au): <R**2>= 19.5340
|
|
Charge= 0.0000 electrons
|
|
Dipole moment (field-independent basis, Debye):
|
|
X= 0.0000 Y= 0.0000 Z= -1.9997 Tot= 1.9997
|
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -7.5679 YY= -4.2694 ZZ= -6.2228
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -1.5479 YY= 1.7506 ZZ= -0.2028
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
|
XXX= 0.0000 YYY= 0.0000 ZZZ= -1.1548 XYY= 0.0000
|
|
XXY= 0.0000 XXZ= -0.2529 XZZ= 0.0000 YZZ= 0.0000
|
|
YYZ= -1.4164 XYZ= 0.0000
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|
XXXX= -6.7394 YYYY= -6.0136 ZZZZ= -7.2747 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -2.4520 XXZZ= -2.3882 YYZZ= -1.8502
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 9.150016517281D+00 E-N=-1.989023706329D+02 KE= 7.594092398327D+01
|
|
Symmetry A1 KE= 6.790100919017D+01
|
|
Symmetry A2 KE= 1.733620651460D-20
|
|
Symmetry B1 KE= 4.467740283312D+00
|
|
Symmetry B2 KE= 3.572174509788D+00
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 (A1)--O -20.568402 29.190861
|
|
2 (A1)--O -1.351671 2.615307
|
|
3 (B2)--O -0.713638 1.786087
|
|
4 (A1)--O -0.585575 2.144336
|
|
5 (B1)--O -0.510196 2.233870
|
|
6 (A1)--V 0.029332 0.093807
|
|
7 (B2)--V 0.047715 0.071609
|
|
8 (A1)--V 0.135827 0.289785
|
|
9 (B1)--V 0.158885 0.259576
|
|
10 (A1)--V 0.175223 0.367272
|
|
11 (B2)--V 0.183181 0.321332
|
|
12 (B2)--V 0.226923 0.342610
|
|
13 (A1)--V 0.244941 0.279310
|
|
14 (A2)--V 0.265535 0.286815
|
|
15 (B1)--V 0.299563 0.415813
|
|
16 (A1)--V 0.309856 0.456878
|
|
17 (B2)--V 0.365822 0.386683
|
|
18 (A1)--V 0.437163 1.021734
|
|
19 (B2)--V 0.465868 1.023969
|
|
20 (B2)--V 0.598888 0.912040
|
|
21 (A1)--V 0.658796 0.873841
|
|
22 (A1)--V 0.707614 0.838073
|
|
23 (A2)--V 0.722971 0.829861
|
|
24 (B1)--V 0.731652 0.814497
|
|
25 (A1)--V 0.830654 1.025471
|
|
26 (B1)--V 0.846613 1.076443
|
|
27 (A1)--V 0.892510 1.576225
|
|
28 (B2)--V 0.912318 1.005812
|
|
29 (B1)--V 0.917803 1.303487
|
|
30 (A2)--V 0.922452 0.976551
|
|
31 (B2)--V 0.931050 1.136443
|
|
32 (A1)--V 0.960482 1.151071
|
|
33 (A1)--V 1.020449 1.735357
|
|
34 (B2)--V 1.042714 1.806102
|
|
35 (B1)--V 1.082204 1.589049
|
|
36 (B2)--V 1.107917 1.161210
|
|
37 (A2)--V 1.176334 1.217896
|
|
38 (A1)--V 1.182114 1.364198
|
|
39 (B2)--V 1.261360 1.540836
|
|
40 (A2)--V 1.509620 1.744076
|
|
41 (A1)--V 1.532338 1.817715
|
|
42 (B1)--V 1.581081 1.929263
|
|
43 (A1)--V 1.806262 2.609093
|
|
44 (B2)--V 1.823002 2.118523
|
|
45 (B2)--V 1.981637 2.859568
|
|
46 (A1)--V 2.117077 3.053879
|
|
47 (B1)--V 2.262800 2.636001
|
|
48 (A2)--V 2.315323 2.634869
|
|
49 (A1)--V 2.327352 2.875453
|
|
50 (A1)--V 2.418171 3.361703
|
|
51 (B1)--V 2.420838 2.545571
|
|
52 (B2)--V 2.443398 2.981998
|
|
53 (A1)--V 2.480351 3.221093
|
|
54 (B2)--V 2.676880 3.202187
|
|
55 (B1)--V 2.697838 3.100609
|
|
56 (A1)--V 2.770982 3.493951
|
|
57 (B2)--V 2.811524 3.045929
|
|
58 (A2)--V 2.883491 3.259978
|
|
59 (B2)--V 3.652019 4.544225
|
|
60 (A1)--V 3.736746 4.767835
|
|
61 (A2)--V 4.018579 4.358599
|
|
62 (B1)--V 4.081282 7.493529
|
|
63 (A1)--V 4.157953 4.508328
|
|
64 (B2)--V 4.247721 4.637049
|
|
65 (B1)--V 4.281690 4.666127
|
|
66 (A1)--V 4.371327 4.957359
|
|
67 (A2)--V 4.376497 4.872467
|
|
68 (B1)--V 4.404340 5.188490
|
|
69 (B2)--V 4.518676 5.630755
|
|
70 (A1)--V 4.725087 7.530983
|
|
71 (B2)--V 4.842371 7.052201
|
|
72 (A2)--V 5.144125 5.627205
|
|
73 (B2)--V 5.150913 5.870321
|
|
74 (B2)--V 5.243398 6.456219
|
|
75 (A1)--V 5.318673 7.731724
|
|
76 (B1)--V 5.519639 7.506770
|
|
77 (A1)--V 5.655464 6.850950
|
|
78 (A1)--V 6.179167 9.012689
|
|
79 (B2)--V 6.511421 8.515822
|
|
80 (B1)--V 6.708566 7.674965
|
|
81 (A1)--V 6.900189 8.059399
|
|
82 (B1)--V 7.129658 8.326337
|
|
83 (B1)--V 7.250507 9.579902
|
|
84 (B2)--V 7.289659 8.778025
|
|
85 (A2)--V 7.310580 8.263353
|
|
86 (A1)--V 7.331544 9.909614
|
|
87 (A2)--V 7.353042 9.876177
|
|
88 (A1)--V 7.526676 10.197987
|
|
89 (A1)--V 7.889186 10.130936
|
|
90 (B2)--V 7.921868 10.068461
|
|
91 (B2)--V 8.797711 11.249769
|
|
92 (A1)--V 15.679345 39.585737
|
|
Total kinetic energy from orbitals= 7.594092398327D+01
|
|
Isotropic Fermi Contact Couplings
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
|
1 O(17) 0.00000 0.00000 0.00000 0.00000
|
|
2 H(1) 0.00000 0.00000 0.00000 0.00000
|
|
3 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
|
|
--------------------------------------------------------
|
|
XY XZ YZ
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
2 Atom 0.000000 0.000000 0.000000
|
|
3 Atom 0.000000 0.000000 0.000000
|
|
--------------------------------------------------------
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
Anisotropic Spin Dipole Couplings in Principal Axis System
|
|
---------------------------------------------------------------------------------
|
|
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
1 O(17) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
|
|
No NMR shielding tensors so no spin-rotation constants.
|
|
Leave Link 601 at Fri Apr 5 06:03:58 2019, MaxMem= 13421772800 cpu: 6.6
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
|
1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVTZ\H2O1\LOOS\05-Apr-2019
|
|
\0\\#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint\\G2\\0,1\O\H,1,0.9621024
|
|
8\H,1,0.96210248,2,103.71685008\\Version=ES64L-G09RevD.01\State=1-A1\H
|
|
F=-76.0601879\MP2=-76.3289882\MP3=-76.3315706\PUHF=-76.0601879\PMP2-0=
|
|
-76.3289882\MP4SDQ=-76.3341253\CCSD=-76.3336415\CCSD(T)=-76.3423204\RM
|
|
SD=3.974e-09\PG=C02V [C2(O1),SGV(H2)]\\@
|
|
|
|
|
|
I LOVE MANKIND - IT'S PEOPLE I CAN'T STAND.
|
|
-- LINUS OF PEANUTS
|
|
Job cpu time: 0 days 1 hours 54 minutes 46.8 seconds.
|
|
File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 2 Scr= 1
|
|
Normal termination of Gaussian 09 at Fri Apr 5 06:03:58 2019.
|